# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound_Ie
_database_code_depnum_ccdc_archive 'CCDC 2036897'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;Universite de Bourgogne
France
;

_audit_update_record             
;
2020-10-13 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_publcif_datablock.id            {fd6e622d-325a-4876-8f0e-4c0ab471eb58}

# publcif _publ_body_element loop start

# publcif _publ_body_element loop end
_audit_creation_date             2018-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H35 Au Br Fe P2, C H2 Cl2, Br'
_chemical_formula_sum            'C42 H37 Au Br2 Cl2 Fe P2'
_chemical_formula_weight         1087.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.7538(15)
_cell_length_b                   17.9377(14)
_cell_length_c                   23.5541(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7923.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8936
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.089
_exptl_absorpt_coefficient_mu    6.328
_exptl_absorpt_correction_T_max  0.1220
_exptl_absorpt_correction_T_min  0.0721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.5910.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4224
_exptl_crystal_recrystallization_method 
'The material was recrystallised from diethyl ether by slow evaporation'
_exptl_crystal_size_max          0.742
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.269
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            122695
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7686
_reflns_number_total             9105
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+23.1748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C2(H2), C17(H17), C14(H14), C30(H30), C8(H8), C27(H27),
 C31(H31), C16(H16), C12(H12), C6(H6), C29(H29), C35(H35), C4(H4), C28(H28),
 C36(H36), C5(H5), C21(H21), C15(H15), C3(H3), C9(H9), C41(H41), C40(H40),
 C10(H10), C37(H37), C38(H38), C11(H11), C22(H22), C23(H23), C39(H39), C25(H25),
  C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67611(2) 0.27380(2) 0.54560(2) 0.01454(4) Uani 1 1 d . . . . .
Br1 Br 0.75023(2) 0.21244(2) 0.47677(2) 0.02418(9) Uani 1 1 d . . . . .
Br2 Br 0.43894(2) 0.21568(2) 0.78540(2) 0.02126(8) Uani 1 1 d . . . . .
Fe1 Fe 0.59748(3) 0.00128(3) 0.67929(2) 0.01201(10) Uani 1 1 d . . . . .
P1 P 0.61950(5) 0.33899(5) 0.61288(4) 0.01184(17) Uani 1 1 d . . . . .
P2 P 0.49927(4) 0.12411(5) 0.60040(4) 0.01069(17) Uani 1 1 d . . . . .
Cl2 Cl 0.51395(5) 0.09015(5) 0.95868(4) 0.0249(2) Uani 1 1 d . . . . .
Cl1 Cl 0.63932(6) 0.13317(7) 0.89437(5) 0.0367(3) Uani 1 1 d . . . . .
C33 C 0.64111(19) 0.0674(2) 0.61833(15) 0.0182(7) Uani 1 1 d . . . . .
H33 H 0.664047 0.114016 0.624201 0.022 Uiso 1 1 calc R . . . .
C13 C 0.52227(17) 0.33633(18) 0.61571(13) 0.0108(6) Uani 1 1 d . . . . .
C18 C 0.48346(18) 0.27339(18) 0.63322(13) 0.0114(6) Uani 1 1 d . . . . .
C32 C 0.56612(18) 0.05562(18) 0.60833(13) 0.0118(7) Uani 1 1 d . . . . .
C34 C 0.6742(2) -0.0038(2) 0.61774(16) 0.0223(8) Uani 1 1 d . . . . .
H34 H 0.723631 -0.013028 0.623112 0.027 Uiso 1 1 calc R . . . .
C2 C 0.65940(18) 0.4661(2) 0.55273(15) 0.0171(7) Uani 1 1 d . . . . .
H2 H 0.663266 0.434045 0.520765 0.020 Uiso 1 1 calc R . . . .
C1 C 0.64022(18) 0.43750(19) 0.60549(15) 0.0145(7) Uani 1 1 d . . . . .
C17 C 0.40960(18) 0.27867(19) 0.63850(14) 0.0135(7) Uani 1 1 d . . . . .
H17 H 0.383456 0.237143 0.652409 0.016 Uiso 1 1 calc R . . . .
C7 C 0.65068(18) 0.31400(19) 0.68324(15) 0.0149(7) Uani 1 1 d . . . . .
C14 C 0.48485(19) 0.40064(19) 0.59994(15) 0.0155(7) Uani 1 1 d . . . . .
H14 H 0.510508 0.442845 0.586660 0.019 Uiso 1 1 calc R . . . .
C19 C 0.51893(18) 0.19999(18) 0.64835(14) 0.0122(7) Uani 1 1 d . . . . .
H19A H 0.503794 0.185458 0.687061 0.015 Uiso 1 1 calc R . . . .
H19B H 0.571206 0.207614 0.649195 0.015 Uiso 1 1 calc R . . . .
C30 C 0.5623(2) 0.1717(2) 0.44012(14) 0.0198(8) Uani 1 1 d . . . . .
H30 H 0.603525 0.164320 0.417374 0.024 Uiso 1 1 calc R . . . .
C8 C 0.7226(2) 0.2947(2) 0.69003(16) 0.0213(8) Uani 1 1 d . . . . .
H8 H 0.753008 0.293863 0.657806 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4422(2) 0.1969(2) 0.50695(15) 0.0192(8) Uani 1 1 d . . . . .
H27 H 0.401550 0.205986 0.529945 0.023 Uiso 1 1 calc R . . . .
C31 C 0.5604(2) 0.14469(19) 0.49499(14) 0.0168(7) Uani 1 1 d . . . . .
H31 H 0.599792 0.117697 0.509762 0.020 Uiso 1 1 calc R . . . .
C16 C 0.37363(18) 0.34320(19) 0.62387(14) 0.0144(7) Uani 1 1 d . . . . .
H16 H 0.323298 0.345844 0.627926 0.017 Uiso 1 1 calc R . . . .
C26 C 0.50029(19) 0.15717(18) 0.52873(14) 0.0132(7) Uani 1 1 d . . . . .
C12 C 0.6065(2) 0.3137(2) 0.73074(15) 0.0199(8) Uani 1 1 d . . . . .
H12 H 0.557619 0.326680 0.727084 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6347(2) 0.4852(2) 0.65219(17) 0.0207(8) Uani 1 1 d . . . . .
H6 H 0.621674 0.465833 0.688278 0.025 Uiso 1 1 calc R . . . .
C20 C 0.41451(18) 0.08086(18) 0.61400(14) 0.0130(7) Uani 1 1 d . . . . .
C29 C 0.5040(2) 0.2095(2) 0.41826(16) 0.0233(9) Uani 1 1 d . . . . .
H29 H 0.504956 0.226530 0.380070 0.028 Uiso 1 1 calc R . . . .
C35 C 0.6218(2) -0.0587(2) 0.60789(15) 0.0218(8) Uani 1 1 d . . . . .
H35 H 0.630031 -0.110914 0.605660 0.026 Uiso 1 1 calc R . . . .
C4 C 0.66730(19) 0.5885(2) 0.59343(18) 0.0233(8) Uani 1 1 d . . . . .
H4 H 0.676787 0.640173 0.589122 0.028 Uiso 1 1 calc R . . . .
C28 C 0.4446(2) 0.2228(2) 0.45144(16) 0.0248(8) Uani 1 1 d . . . . .
H28 H 0.405285 0.249673 0.436262 0.030 Uiso 1 1 calc R . . . .
C36 C 0.5548(2) -0.0231(2) 0.60188(15) 0.0186(8) Uani 1 1 d . . . . .
H36 H 0.510445 -0.046990 0.594865 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6481(2) 0.5609(2) 0.64591(18) 0.0254(9) Uani 1 1 d . . . . .
H5 H 0.644186 0.593465 0.677559 0.030 Uiso 1 1 calc R . . . .
C21 C 0.38509(19) 0.0807(2) 0.66866(16) 0.0192(8) Uani 1 1 d . . . . .
H21 H 0.407777 0.107023 0.698619 0.023 Uiso 1 1 calc R . . . .
C15 C 0.41119(19) 0.40396(19) 0.60330(14) 0.0157(7) Uani 1 1 d . . . . .
H15 H 0.386589 0.447618 0.591570 0.019 Uiso 1 1 calc R . . . .
C3 C 0.6728(2) 0.5419(2) 0.54724(17) 0.0224(8) Uani 1 1 d . . . . .
H3 H 0.685943 0.561689 0.511321 0.027 Uiso 1 1 calc R . . . .
C9 C 0.7501(2) 0.2767(2) 0.74308(18) 0.0293(9) Uani 1 1 d . . . . .
H9 H 0.799172 0.264623 0.747220 0.035 Uiso 1 1 calc R . . . .
C41 C 0.5275(2) -0.0292(2) 0.74159(17) 0.0304(10) Uani 1 1 d . . . . .
H41 H 0.479205 -0.043499 0.736099 0.037 Uiso 1 1 calc R . . . .
C40 C 0.5871(2) -0.0772(2) 0.74127(16) 0.0299(10) Uani 1 1 d . . . . .
H40 H 0.585722 -0.129638 0.735713 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7054(2) 0.2764(3) 0.78974(17) 0.0316(10) Uani 1 1 d . . . . .
H10 H 0.723742 0.264044 0.826130 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5528(2) 0.0443(2) 0.75163(15) 0.0296(10) Uani 1 1 d . . . . .
H37 H 0.524260 0.087923 0.754053 0.036 Uiso 1 1 calc R . . . .
C38 C 0.6271(3) 0.0412(2) 0.75734(16) 0.0313(10) Uani 1 1 d . . . . .
H38 H 0.657646 0.082356 0.764507 0.038 Uiso 1 1 calc R . . . .
C42 C 0.5492(2) 0.1042(2) 0.89007(16) 0.0233(8) Uani 1 1 d . . . . .
H42A H 0.520855 0.142528 0.869992 0.028 Uiso 1 1 calc R . . . .
H42B H 0.546136 0.057189 0.868126 0.028 Uiso 1 1 calc R . . . .
C11 C 0.6340(2) 0.2942(2) 0.78364(17) 0.0294(10) Uani 1 1 d . . . . .
H11 H 0.603505 0.293135 0.815814 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3227(2) 0.0417(2) 0.67859(18) 0.0270(9) Uani 1 1 d . . . . .
H22 H 0.301850 0.042277 0.715347 0.032 Uiso 1 1 calc R . . . .
C23 C 0.2905(2) 0.0020(2) 0.63550(19) 0.0315(10) Uani 1 1 d . . . . .
H23 H 0.248176 -0.025345 0.643036 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6489(2) -0.0344(2) 0.75054(17) 0.0304(10) Uani 1 1 d . . . . .
H39 H 0.696421 -0.052552 0.752005 0.036 Uiso 1 1 calc R . . . .
C25 C 0.3815(2) 0.0416(2) 0.57041(17) 0.0222(8) Uani 1 1 d . . . . .
H25 H 0.401328 0.042073 0.533282 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3192(2) 0.0016(2) 0.58137(19) 0.0317(10) Uani 1 1 d . . . . .
H24 H 0.296708 -0.025792 0.551872 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.4026(4) . ?
Au1 P1 2.2373(9) . ?
Fe1 C33 2.035(4) . ?
Fe1 C32 2.022(3) . ?
Fe1 C34 2.045(4) . ?
Fe1 C35 2.048(4) . ?
Fe1 C36 2.039(4) . ?
Fe1 C41 2.043(4) . ?
Fe1 C40 2.037(4) . ?
Fe1 C37 2.050(4) . ?
Fe1 C38 2.049(4) . ?
Fe1 C39 2.038(4) . ?
P1 C13 1.825(3) . ?
P1 C1 1.818(3) . ?
P1 C7 1.814(4) . ?
P2 C32 1.765(3) . ?
P2 C19 1.807(3) . ?
P2 C26 1.789(3) . ?
P2 C20 1.798(3) . ?
Cl2 C42 1.764(4) . ?
Cl1 C42 1.771(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.442(5) . ?
C33 C34 1.421(5) . ?
C13 C18 1.405(5) . ?
C13 C14 1.400(5) . ?
C18 C17 1.394(5) . ?
C18 C19 1.518(5) . ?
C32 C36 1.436(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.411(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(5) . ?
C2 C3 1.389(5) . ?
C1 C6 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(5) . ?
C7 C8 1.401(5) . ?
C7 C12 1.392(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C30 C29 1.386(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.398(5) . ?
C27 C28 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C26 1.397(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(5) . ?
C20 C21 1.401(5) . ?
C20 C25 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.416(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C4 C3 1.376(6) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.383(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.410(6) . ?
C41 C37 1.421(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.407(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.425(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C11 H11 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C39 H39 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.395(6) . ?
C24 H24 0.9500 . ?

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
P1 Au1 Br1 172.73(2) . . ?
C33 Fe1 C34 40.78(15) . . ?
C33 Fe1 C35 68.75(16) . . ?
C33 Fe1 C36 69.63(15) . . ?
C33 Fe1 C41 157.13(16) . . ?
C33 Fe1 C40 161.30(16) . . ?
C33 Fe1 C37 122.12(16) . . ?
C33 Fe1 C38 108.69(17) . . ?
C33 Fe1 C39 125.03(17) . . ?
C32 Fe1 C33 41.63(13) . . ?
C32 Fe1 C34 68.92(14) . . ?
C32 Fe1 C35 68.86(14) . . ?
C32 Fe1 C36 41.42(13) . . ?
C32 Fe1 C41 122.41(16) . . ?
C32 Fe1 C40 153.81(17) . . ?
C32 Fe1 C37 112.76(14) . . ?
C32 Fe1 C38 130.68(15) . . ?
C32 Fe1 C39 165.77(17) . . ?
C34 Fe1 C35 40.32(16) . . ?
C34 Fe1 C37 153.41(18) . . ?
C34 Fe1 C38 117.46(18) . . ?
C35 Fe1 C37 166.27(18) . . ?
C35 Fe1 C38 149.30(17) . . ?
C36 Fe1 C34 68.44(16) . . ?
C36 Fe1 C35 40.55(15) . . ?
C36 Fe1 C41 109.43(18) . . ?
C36 Fe1 C37 131.59(17) . . ?
C36 Fe1 C38 169.59(16) . . ?
C41 Fe1 C34 161.64(16) . . ?
C41 Fe1 C35 126.28(17) . . ?
C41 Fe1 C37 40.64(17) . . ?
C41 Fe1 C38 67.88(19) . . ?
C40 Fe1 C34 122.98(16) . . ?
C40 Fe1 C35 104.27(16) . . ?
C40 Fe1 C36 117.05(17) . . ?
C40 Fe1 C41 40.43(16) . . ?
C40 Fe1 C37 67.99(16) . . ?
C40 Fe1 C38 67.95(18) . . ?
C40 Fe1 C39 40.40(18) . . ?
C38 Fe1 C37 39.97(18) . . ?
C39 Fe1 C34 103.71(17) . . ?
C39 Fe1 C35 113.94(16) . . ?
C39 Fe1 C36 148.71(16) . . ?
C39 Fe1 C41 68.18(19) . . ?
C39 Fe1 C37 68.10(17) . . ?
C39 Fe1 C38 40.80(16) . . ?
C13 P1 Au1 119.10(11) . . ?
C1 P1 Au1 109.81(12) . . ?
C1 P1 C13 104.03(15) . . ?
C7 P1 Au1 111.42(12) . . ?
C7 P1 C13 106.39(15) . . ?
C7 P1 C1 105.00(16) . . ?
C32 P2 C19 108.26(16) . . ?
C32 P2 C26 108.83(16) . . ?
C32 P2 C20 107.98(16) . . ?
C26 P2 C19 109.75(15) . . ?
C26 P2 C20 108.70(16) . . ?
C20 P2 C19 113.23(16) . . ?
Fe1 C33 H33 126.3 . . ?
C32 C33 Fe1 68.73(19) . . ?
C32 C33 H33 126.5 . . ?
C34 C33 Fe1 70.0(2) . . ?
C34 C33 H33 126.5 . . ?
C34 C33 C32 107.0(3) . . ?
C18 C13 P1 123.3(3) . . ?
C14 C13 P1 118.0(2) . . ?
C14 C13 C18 118.7(3) . . ?
C13 C18 C19 122.6(3) . . ?
C17 C18 C13 119.1(3) . . ?
C17 C18 C19 118.3(3) . . ?
P2 C32 Fe1 129.01(18) . . ?
C33 C32 Fe1 69.64(19) . . ?
C33 C32 P2 127.4(3) . . ?
C36 C32 Fe1 69.90(19) . . ?
C36 C32 P2 124.6(3) . . ?
C36 C32 C33 107.8(3) . . ?
Fe1 C34 H34 126.9 . . ?
C33 C34 Fe1 69.2(2) . . ?
C33 C34 H34 125.5 . . ?
C35 C34 Fe1 70.0(2) . . ?
C35 C34 C33 109.0(3) . . ?
C35 C34 H34 125.5 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C2 C1 P1 119.9(3) . . ?
C2 C1 C6 119.8(3) . . ?
C6 C1 P1 120.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C8 C7 P1 118.4(3) . . ?
C12 C7 P1 122.9(3) . . ?
C12 C7 C8 118.7(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
P2 C19 H19A 108.6 . . ?
P2 C19 H19B 108.6 . . ?
C18 C19 P2 114.7(2) . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.5(4) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C26 119.8(3) . . ?
C26 C31 H31 120.1 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C27 C26 P2 120.4(3) . . ?
C31 C26 P2 119.5(3) . . ?
C31 C26 C27 120.1(3) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C21 C20 P2 120.9(3) . . ?
C25 C20 P2 118.7(3) . . ?
C25 C20 C21 120.2(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
Fe1 C35 H35 126.8 . . ?
C34 C35 Fe1 69.7(2) . . ?
C34 C35 H35 125.7 . . ?
C34 C35 C36 108.6(3) . . ?
C36 C35 Fe1 69.4(2) . . ?
C36 C35 H35 125.7 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
Fe1 C36 H36 126.6 . . ?
C32 C36 Fe1 68.67(19) . . ?
C32 C36 H36 126.2 . . ?
C35 C36 Fe1 70.1(2) . . ?
C35 C36 C32 107.6(3) . . ?
C35 C36 H36 126.2 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.3 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
Fe1 C41 H41 125.9 . . ?
C40 C41 Fe1 69.6(2) . . ?
C40 C41 H41 126.2 . . ?
C40 C41 C37 107.6(4) . . ?
C37 C41 Fe1 69.9(2) . . ?
C37 C41 H41 126.2 . . ?
Fe1 C40 H40 126.0 . . ?
C41 C40 Fe1 70.0(2) . . ?
C41 C40 H40 125.7 . . ?
C39 C40 Fe1 69.8(2) . . ?
C39 C40 C41 108.6(4) . . ?
C39 C40 H40 125.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
Fe1 C37 H37 126.2 . . ?
C41 C37 Fe1 69.4(2) . . ?
C41 C37 H37 125.9 . . ?
C38 C37 Fe1 70.0(2) . . ?
C38 C37 C41 108.1(4) . . ?
C38 C37 H37 125.9 . . ?
Fe1 C38 H38 126.5 . . ?
C37 C38 Fe1 70.0(2) . . ?
C37 C38 H38 125.9 . . ?
C37 C38 C39 108.2(4) . . ?
C39 C38 Fe1 69.2(2) . . ?
C39 C38 H38 125.9 . . ?
Cl2 C42 Cl1 110.3(2) . . ?
Cl2 C42 H42A 109.6 . . ?
Cl2 C42 H42B 109.6 . . ?
Cl1 C42 H42A 109.6 . . ?
Cl1 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
Fe1 C39 H39 125.5 . . ?
C40 C39 Fe1 69.8(2) . . ?
C40 C39 C38 107.5(4) . . ?
C40 C39 H39 126.3 . . ?
C38 C39 Fe1 70.0(2) . . ?
C38 C39 H39 126.3 . . ?
C20 C25 H25 120.1 . . ?
C20 C25 C24 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C18 71.4(3) . . . . ?
Au1 P1 C13 C14 -109.1(2) . . . . ?
Au1 P1 C1 C2 26.2(3) . . . . ?
Au1 P1 C1 C6 -155.9(3) . . . . ?
Au1 P1 C7 C8 34.0(3) . . . . ?
Au1 P1 C7 C12 -146.4(3) . . . . ?
Fe1 C33 C32 P2 124.2(3) . . . . ?
Fe1 C33 C32 C36 -59.7(2) . . . . ?
Fe1 C33 C34 C35 58.8(3) . . . . ?
Fe1 C32 C36 C35 -59.5(2) . . . . ?
Fe1 C34 C35 C36 58.6(3) . . . . ?
Fe1 C35 C36 C32 58.6(2) . . . . ?
Fe1 C41 C40 C39 59.4(3) . . . . ?
Fe1 C41 C37 C38 -59.5(3) . . . . ?
Fe1 C40 C39 C38 60.1(3) . . . . ?
Fe1 C37 C38 C39 -58.8(3) . . . . ?
Fe1 C38 C39 C40 -60.0(3) . . . . ?
P1 C13 C18 C17 174.7(2) . . . . ?
P1 C13 C18 C19 -3.5(4) . . . . ?
P1 C13 C14 C15 -177.2(3) . . . . ?
P1 C1 C6 C5 -177.8(3) . . . . ?
P1 C7 C8 C9 178.5(3) . . . . ?
P1 C7 C12 C11 -179.7(3) . . . . ?
P2 C32 C36 Fe1 -124.2(3) . . . . ?
P2 C32 C36 C35 176.3(3) . . . . ?
P2 C20 C21 C22 -174.8(3) . . . . ?
P2 C20 C25 C24 173.8(3) . . . . ?
C33 C32 C36 Fe1 59.6(2) . . . . ?
C33 C32 C36 C35 0.0(4) . . . . ?
C33 C34 C35 Fe1 -58.4(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C13 P1 C1 C2 -102.3(3) . . . . ?
C13 P1 C1 C6 75.5(3) . . . . ?
C13 P1 C7 C8 165.3(3) . . . . ?
C13 P1 C7 C12 -15.1(3) . . . . ?
C13 C18 C17 C16 3.6(5) . . . . ?
C13 C18 C19 P2 -113.3(3) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C18 C13 C14 C15 2.4(5) . . . . ?
C18 C17 C16 C15 0.3(5) . . . . ?
C32 P2 C19 C18 159.7(2) . . . . ?
C32 P2 C26 C27 163.5(3) . . . . ?
C32 P2 C26 C31 -18.1(3) . . . . ?
C32 P2 C20 C21 91.6(3) . . . . ?
C32 P2 C20 C25 -82.7(3) . . . . ?
C32 C33 C34 Fe1 -59.0(2) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C34 C33 C32 Fe1 59.8(2) . . . . ?
C34 C33 C32 P2 -176.0(3) . . . . ?
C34 C33 C32 C36 0.1(4) . . . . ?
C34 C35 C36 Fe1 -58.8(3) . . . . ?
C34 C35 C36 C32 -0.2(4) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
C1 P1 C13 C18 -166.0(3) . . . . ?
C1 P1 C13 C14 13.5(3) . . . . ?
C1 P1 C7 C8 -84.8(3) . . . . ?
C1 P1 C7 C12 94.8(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 C5 C4 -0.3(6) . . . . ?
C17 C18 C19 P2 68.5(3) . . . . ?
C17 C16 C15 C14 -2.8(5) . . . . ?
C7 P1 C13 C18 -55.5(3) . . . . ?
C7 P1 C13 C14 124.1(3) . . . . ?
C7 P1 C1 C2 146.1(3) . . . . ?
C7 P1 C1 C6 -36.1(3) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C7 C12 C11 C10 1.2(6) . . . . ?
C14 C13 C18 C17 -4.9(5) . . . . ?
C14 C13 C18 C19 176.9(3) . . . . ?
C19 P2 C32 Fe1 56.2(3) . . . . ?
C19 P2 C32 C33 -37.0(3) . . . . ?
C19 P2 C32 C36 147.5(3) . . . . ?
C19 P2 C26 C27 -78.2(3) . . . . ?
C19 P2 C26 C31 100.2(3) . . . . ?
C19 P2 C20 C21 -28.3(3) . . . . ?
C19 P2 C20 C25 157.5(3) . . . . ?
C19 C18 C17 C16 -178.1(3) . . . . ?
C30 C31 C26 P2 -178.3(3) . . . . ?
C30 C31 C26 C27 0.1(5) . . . . ?
C30 C29 C28 C27 -1.3(6) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C31 C30 C29 C28 2.1(6) . . . . ?
C26 P2 C32 Fe1 175.5(2) . . . . ?
C26 P2 C32 C33 82.3(3) . . . . ?
C26 P2 C32 C36 -93.3(3) . . . . ?
C26 P2 C19 C18 41.0(3) . . . . ?
C26 P2 C20 C21 -150.5(3) . . . . ?
C26 P2 C20 C25 35.3(3) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
C20 P2 C32 Fe1 -66.7(3) . . . . ?
C20 P2 C32 C33 -159.9(3) . . . . ?
C20 P2 C32 C36 24.6(3) . . . . ?
C20 P2 C19 C18 -80.6(3) . . . . ?
C20 P2 C26 C27 46.2(3) . . . . ?
C20 P2 C26 C31 -135.5(3) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C20 C25 C24 C23 0.7(6) . . . . ?
C29 C30 C31 C26 -1.5(5) . . . . ?
C28 C27 C26 P2 179.2(3) . . . . ?
C28 C27 C26 C31 0.8(5) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C3 C2 C1 P1 177.9(3) . . . . ?
C3 C2 C1 C6 0.0(5) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C9 C10 C11 C12 -1.0(7) . . . . ?
C41 C40 C39 Fe1 -59.5(3) . . . . ?
C41 C40 C39 C38 0.6(5) . . . . ?
C41 C37 C38 Fe1 59.2(3) . . . . ?
C41 C37 C38 C39 0.4(4) . . . . ?
C40 C41 C37 Fe1 59.6(3) . . . . ?
C40 C41 C37 C38 0.0(4) . . . . ?
C37 C41 C40 Fe1 -59.8(3) . . . . ?
C37 C41 C40 C39 -0.4(4) . . . . ?
C37 C38 C39 Fe1 59.4(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?



_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound_If
_database_code_depnum_ccdc_archive 'CCDC 2036898'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;Universite de Bourgogne
France
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H27 Au Br0.534 Cl0.466 P2, C H2 Cl2, 0.294(Br), 0.706(Cl)'
_chemical_formula_sum            'C33 H29 Au Br0.83 Cl3.17 P2'
_chemical_formula_weight         863.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   25.312(2)
_cell_length_b                   9.6184(7)
_cell_length_c                   13.5131(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3289.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    917
_cell_measurement_temperature    110.0(1)
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    5.854
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1002 before and 0.0807 after correction. The Ratio of minimum to maximum transmission is 0.4338. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1676
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17639
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_temperature      110.0(1)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3384
_reflns_number_total             5751
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Flack x determined using 1084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: Br1(0.534) Br2(0.294) Cl1(0.466) Cl2(0.706)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C32(H32),
 C31(H31), C30(H30), C29(H29), C28(H28), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2),
  C24(H24), C12(H12), C11(H11), C10(H10), C9(H9), C8(H8)
4.c Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,C13), C27(C32,C31,C30,C29,C28), C1(C6,C5,C4,C3,C2),
 C7(C12,C11,C10,C9,C8)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67256(4) 1.02332(8) 0.31643(3) 0.0425(3) Uani 1 1 d . . . . .
Br1 Br 0.6709(2) 1.2698(5) 0.3129(7) 0.0397(17) Uiso 0.534 1 d . . P A 1
P1 P 0.6718(3) 0.7895(5) 0.3216(9) 0.0429(14) Uani 1 1 d . . . . .
P2 P 0.5241(3) 0.9913(7) 0.4146(5) 0.0407(16) Uani 1 1 d . . . . .
C20 C 0.5446(11) 1.132(3) 0.4912(17) 0.040(5) Uani 1 1 d . . . . .
C26 C 0.5308(11) 1.038(3) 0.2876(13) 0.048(6) Uani 1 1 d . . . . .
H26A H 0.506507 1.114497 0.272300 0.072 Uiso 1 1 calc R U . . .
H26B H 0.522500 0.957849 0.245924 0.072 Uiso 1 1 calc R U . . .
H26C H 0.567220 1.068204 0.274883 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5663(11) 0.843(2) 0.4382(17) 0.043(5) Uani 1 1 d . . . . .
H19A H 0.602978 0.877074 0.446143 0.052 Uiso 1 1 calc R U . . .
H19B H 0.555513 0.801175 0.502001 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5414(12) 1.272(3) 0.459(2) 0.053(7) Uani 1 1 d . . . . .
H21 H 0.530356 1.293062 0.393317 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5661(7) 0.7336(12) 0.3623(9) 0.038(4) Uani 1 1 d G . . . .
C15 C 0.5198(6) 0.6574(16) 0.3519(9) 0.037(5) Uani 1 1 d G . . . .
H15 H 0.490284 0.676820 0.393097 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5166(5) 0.5528(15) 0.2812(10) 0.049(6) Uani 1 1 d G . . . .
H16 H 0.484943 0.500667 0.274080 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5598(7) 0.5243(13) 0.2209(9) 0.045(5) Uani 1 1 d G . . . .
H17 H 0.557589 0.452826 0.172542 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6061(6) 0.6006(15) 0.2312(11) 0.045(5) Uani 1 1 d G . . . .
H18 H 0.635577 0.581138 0.190019 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6093(5) 0.7052(14) 0.3019(12) 0.046(4) Uani 1 1 d G . . . .
C22 C 0.5546(12) 1.376(3) 0.5229(19) 0.046(6) Uani 1 1 d . . . . .
H22 H 0.550637 1.469786 0.501189 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5720(12) 1.355(3) 0.611(2) 0.049(6) Uani 1 1 d . . . . .
C27 C 0.4563(5) 0.9538(17) 0.4429(11) 0.038(4) Uani 1 1 d G . . . .
C32 C 0.4430(7) 0.8704(17) 0.5231(11) 0.052(7) Uani 1 1 d G . . . .
H32 H 0.469888 0.824824 0.559862 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3903(8) 0.8538(17) 0.5496(11) 0.059(6) Uani 1 1 d G . . . .
H31 H 0.381196 0.796819 0.604467 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3509(6) 0.9206(19) 0.4959(13) 0.062(7) Uani 1 1 d G . . . .
H30 H 0.314927 0.909195 0.514025 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3643(6) 1.0040(17) 0.4157(12) 0.059(6) Uani 1 1 d G . . . .
H29 H 0.337349 1.049577 0.378978 0.071 Uiso 1 1 calc R U . . .
C28 C 0.4169(7) 1.0206(15) 0.3892(9) 0.048(5) Uani 1 1 d G . . . .
H28 H 0.426040 1.077585 0.334371 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7162(6) 0.7219(17) 0.2259(11) 0.046(5) Uani 1 1 d G . . . .
C6 C 0.7558(7) 0.6272(16) 0.2491(9) 0.045(6) Uani 1 1 d G . . . .
H6 H 0.757871 0.589272 0.313916 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7923(6) 0.5878(16) 0.1775(12) 0.056(6) Uani 1 1 d G . . . .
H5 H 0.819319 0.523035 0.193436 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7892(7) 0.6432(19) 0.0827(11) 0.056(6) Uani 1 1 d G . . . .
H4 H 0.814177 0.616338 0.033802 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7497(8) 0.7380(18) 0.0595(9) 0.056(7) Uani 1 1 d G . . . .
H3 H 0.747588 0.775877 -0.005352 0.068 Uiso 1 1 calc R U . . .
C2 C 0.7132(7) 0.7773(16) 0.1310(12) 0.048(6) Uani 1 1 d G . . . .
H2 H 0.686139 0.842116 0.115127 0.057 Uiso 1 1 calc R U . . .
Cl4 Cl 0.3360(3) 0.5898(7) 0.3313(8) 0.071(2) Uani 1 1 d . . . . .
Br2 Br 0.5555(6) 0.7291(14) 0.6800(10) 0.049(4) Uiso 0.294 1 d . . P B 2
Cl3 Cl 0.3996(5) 0.4183(10) 0.4650(6) 0.096(3) Uani 1 1 d . . . . .
C24 C 0.5778(12) 1.216(3) 0.6441(18) 0.049(7) Uani 1 1 d . . . . .
H24 H 0.591962 1.200862 0.708166 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6929(7) 0.7246(16) 0.4406(9) 0.043(5) Uani 1 1 d G . . . .
C12 C 0.7253(8) 0.8078(14) 0.4990(12) 0.041(6) Uani 1 1 d G . . . .
H12 H 0.737168 0.895077 0.474777 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7402(7) 0.7632(18) 0.5927(12) 0.060(8) Uani 1 1 d G . . . .
H11 H 0.762343 0.820089 0.632617 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7228(8) 0.6355(19) 0.6282(9) 0.054(7) Uani 1 1 d G . . . .
H10 H 0.733056 0.605079 0.692242 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6905(7) 0.5523(14) 0.5698(11) 0.054(7) Uani 1 1 d G . . . .
H9 H 0.678594 0.465056 0.594028 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6755(7) 0.5969(15) 0.4761(11) 0.046(6) Uani 1 1 d G . . . .
H8 H 0.653419 0.540041 0.436188 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5638(12) 1.104(3) 0.5877(19) 0.040(6) Uani 1 1 d . . . . .
C33 C 0.3563(15) 0.425(3) 0.370(2) 0.072(9) Uani 1 1 d . . . . .
H33A H 0.324499 0.371944 0.389354 0.087 Uiso 1 1 calc R U . . .
H33B H 0.372398 0.377270 0.312852 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6857(7) 1.2693(16) 0.3214(17) 0.037(5) Uiso 0.466 1 d . . P A 2
Cl2 Cl 0.5696(6) 0.7325(13) 0.6869(9) 0.037(4) Uiso 0.706 1 d . . P C 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 Br1 2.371(5) . ?
Au1 P1 2.250(5) . ?
Au1 Cl1 2.390(15) . ?
P1 C13 1.798(14) . ?
P1 C1 1.834(15) . ?
P1 C7 1.806(16) . ?
P2 C20 1.78(2) . ?
P2 C26 1.78(2) . ?
P2 C19 1.81(3) . ?
P2 C27 1.796(15) . ?
C20 C21 1.42(3) . ?
C20 C25 1.42(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C14 1.47(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.37(3) . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C13 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.28(4) . ?
C23 C24 1.41(3) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
Cl4 C33 1.74(3) . ?
Cl3 C33 1.69(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(3) . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 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
P1 Au1 Br1 178.3(3) . . ?
P1 Au1 Cl1 171.8(5) . . ?
C13 P1 Au1 117.0(6) . . ?
C13 P1 C1 106.0(9) . . ?
C13 P1 C7 103.7(9) . . ?
C1 P1 Au1 109.1(7) . . ?
C7 P1 Au1 111.8(7) . . ?
C7 P1 C1 108.9(9) . . ?
C20 P2 C26 109.9(12) . . ?
C20 P2 C19 108.9(13) . . ?
C20 P2 C27 107.8(10) . . ?
C26 P2 C19 108.3(12) . . ?
C26 P2 C27 110.3(11) . . ?
C27 P2 C19 111.6(11) . . ?
C21 C20 P2 121.7(19) . . ?
C25 C20 P2 119.4(19) . . ?
C25 C20 C21 119(2) . . ?
P2 C26 H26A 109.5 . . ?
P2 C26 H26B 109.5 . . ?
P2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C19 H19A 108.3 . . ?
P2 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C14 C19 P2 116.0(16) . . ?
C14 C19 H19A 108.3 . . ?
C14 C19 H19B 108.3 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21 120.4 . . ?
C15 C14 C19 116.8(15) . . ?
C15 C14 C13 120.0 . . ?
C13 C14 C19 123.2(15) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C14 C13 P1 121.1(10) . . ?
C18 C13 P1 118.6(10) . . ?
C18 C13 C14 120.0 . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123(2) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C24 119(3) . . ?
C32 C27 P2 120.9(10) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 P2 118.8(10) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C6 C1 P1 121.0(10) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 P1 118.7(10) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 123(2) . . ?
C25 C24 H24 118.6 . . ?
C12 C7 P1 118.7(9) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 P1 121.2(9) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C24 C25 C20 117(2) . . ?
Cl4 C33 H33A 108.0 . . ?
Cl4 C33 H33B 108.0 . . ?
Cl3 C33 Cl4 117.2(18) . . ?
Cl3 C33 H33A 108.0 . . ?
Cl3 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 C14 -57.9(11) . . . . ?
Au1 P1 C13 C18 128.3(7) . . . . ?
Au1 P1 C1 C6 127.0(9) . . . . ?
Au1 P1 C1 C2 -46.7(11) . . . . ?
Au1 P1 C7 C12 -24.5(12) . . . . ?
Au1 P1 C7 C8 152.5(8) . . . . ?
P1 C1 C6 C5 -173.6(13) . . . . ?
P1 C1 C2 C3 173.8(13) . . . . ?
P1 C7 C12 C11 177.1(13) . . . . ?
P1 C7 C8 C9 -177.0(14) . . . . ?
P2 C20 C21 C22 176(2) . . . . ?
P2 C20 C25 C24 -179(2) . . . . ?
P2 C19 C14 C15 -68.2(19) . . . . ?
P2 C19 C14 C13 111.4(16) . . . . ?
P2 C27 C32 C31 173.7(12) . . . . ?
P2 C27 C28 C29 -173.8(12) . . . . ?
C20 P2 C19 C14 -162.1(17) . . . . ?
C20 P2 C27 C32 -82.7(12) . . . . ?
C20 P2 C27 C28 91.0(12) . . . . ?
C20 C21 C22 C23 3(5) . . . . ?
C26 P2 C20 C21 27(3) . . . . ?
C26 P2 C20 C25 -154(2) . . . . ?
C26 P2 C19 C14 -43(2) . . . . ?
C26 P2 C27 C32 157.2(11) . . . . ?
C26 P2 C27 C28 -29.0(13) . . . . ?
C19 P2 C20 C21 146(2) . . . . ?
C19 P2 C20 C25 -35(3) . . . . ?
C19 P2 C27 C32 36.8(13) . . . . ?
C19 P2 C27 C28 -149.5(11) . . . . ?
C19 C14 C15 C16 179.6(15) . . . . ?
C19 C14 C13 P1 6.8(15) . . . . ?
C19 C14 C13 C18 -179.6(16) . . . . ?
C21 C20 C25 C24 1(4) . . . . ?
C21 C22 C23 C24 0(5) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C13 P1 -173.7(12) . . . . ?
C15 C14 C13 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C17 C18 C13 P1 173.8(11) . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C13 P1 C1 C6 -106.2(11) . . . . ?
C13 P1 C1 C2 80.1(11) . . . . ?
C13 P1 C7 C12 -151.4(10) . . . . ?
C13 P1 C7 C8 25.6(12) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C22 C23 C24 C25 -3(5) . . . . ?
C23 C24 C25 C20 2(4) . . . . ?
C27 P2 C20 C21 -93(2) . . . . ?
C27 P2 C20 C25 86(2) . . . . ?
C27 P2 C19 C14 79.0(19) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C1 P1 C13 C14 -179.7(9) . . . . ?
C1 P1 C13 C18 6.5(11) . . . . ?
C1 P1 C7 C12 96.0(11) . . . . ?
C1 P1 C7 C8 -86.9(12) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 P1 C13 C14 65.6(10) . . . . ?
C7 P1 C13 C18 -108.1(10) . . . . ?
C7 P1 C1 C6 4.8(12) . . . . ?
C7 P1 C1 C2 -168.9(9) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C25 C20 C21 C22 -3(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
