# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 2282790'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H48 B N3 P +, C H2 Cl2, Br -'
_chemical_formula_sum            'C24 H50 B Br Cl2 N3 P'
_chemical_formula_weight         573.26
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.2597(4)
_cell_length_b                   10.7727(2)
_cell_length_c                   18.5283(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.564(2)
_cell_angle_gamma                90
_cell_volume                     3157.76(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61804
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39054
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.350
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7337
_reflns_number_total             8543
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_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         1.781
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.126
_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)+(0.0387P)²+9.3402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1387
_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. Restrained distances
 P1-C10 \\sim P1A-C10
 with sigma of 0.02
 P1-C14 \\sim P1A-C14A
 with sigma of 0.02
 P1-B1 \\sim P1A-B1
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C10-C12 \\sim C10-C12A
 with sigma of 0.02
 C10-C13 \\sim C10-C13A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.02
 C14-C17 \\sim C14A-C17A
 with sigma of 0.02
 P1-C15 \\sim P1A-C15A
 with sigma of 0.04
 P1-C16 \\sim P1A-C16A
 with sigma of 0.04
 P1-C17 \\sim P1A-C17A
 with sigma of 0.04
 C10-C14 \\sim C10-C14A
 with sigma of 0.04
 C14-B1 \\sim C14A-B1
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.04
3. Others
 Sof(P1A)=Sof(C14A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C15A)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(P1)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C18(H18), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C16A(H16D,H16E,H16F),
 C15A(H15D,H15E,H15F), C17A(H17D,H17E,H17F), C11A(H11D,H11E,H11F), C12A(H12D,
 H12E,H12F), C13A(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.78686(2) 0.59961(3) 0.87200(2) 0.02401(9) Uani 1 1 d . . . . .
Cl1 Cl 0.54071(9) 0.79872(17) 0.78592(11) 0.0822(5) Uani 1 1 d . . . . .
Cl2 Cl 0.48895(9) 0.53935(17) 0.77512(10) 0.0865(5) Uani 1 1 d . . . . .
C24 C 0.5674(3) 0.6512(8) 0.8191(6) 0.113(3) Uani 1 1 d . . . . .
H24A H 0.582647 0.650255 0.876616 0.136 Uiso 1 1 calc R . . . .
H24B H 0.618425 0.627177 0.810491 0.136 Uiso 1 1 calc R . . . .
P1 P 0.19258(6) 0.34795(9) 0.56687(6) 0.0252(3) Uani 0.824(3) 1 d D . P A 1
N1 N 0.36058(15) 0.2356(2) 0.56738(13) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.27565(16) 0.5208(2) 0.46269(14) 0.0230(5) Uani 1 1 d . . . . .
N3 N 0.26151(15) 0.3615(2) 0.38753(13) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.27618(17) 0.3950(3) 0.46251(16) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.2611(2) 0.5661(3) 0.38887(18) 0.0269(6) Uani 1 1 d . . . . .
H2 H 0.258431 0.650905 0.374023 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2512(2) 0.4663(3) 0.34154(17) 0.0257(6) Uani 1 1 d . . . . .
H3 H 0.239439 0.467981 0.286888 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2960(2) 0.6000(3) 0.53320(18) 0.0282(6) Uani 1 1 d . . . . .
H4 H 0.303760 0.544954 0.579018 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3788(2) 0.6691(3) 0.5509(2) 0.0347(7) Uani 1 1 d . . . . .
H5A H 0.423347 0.609377 0.555409 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.394730 0.714699 0.600549 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.371554 0.727584 0.508178 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.2228(2) 0.6881(3) 0.5216(2) 0.0350(7) Uani 1 1 d . . . . .
H6A H 0.216264 0.746350 0.478862 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.234427 0.734471 0.570313 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.170580 0.640211 0.508005 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.26358(18) 0.2340(3) 0.35818(16) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.274700 0.174019 0.402401 0.025 Uiso 1 1 calc R . . . .
C8 C 0.17943(19) 0.2021(3) 0.29203(18) 0.0276(6) Uani 1 1 d . . . . .
H8A H 0.134214 0.209376 0.311092 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.181313 0.116799 0.274358 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.168474 0.259386 0.247963 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.33485(19) 0.2242(3) 0.32952(17) 0.0246(6) Uani 1 1 d . . . . .
H9A H 0.319896 0.271846 0.280728 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.343361 0.136975 0.319626 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.387051 0.257607 0.369797 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.2145(2) 0.3236(4) 0.6726(2) 0.0396(8) Uani 1 1 d D . . . .
C11 C 0.2087(4) 0.1905(6) 0.7039(3) 0.0565(15) Uani 0.824(3) 1 d D . P A 1
H11A H 0.150821 0.159068 0.677377 0.085 Uiso 0.824(3) 1 calc GR . P A 1
H11B H 0.223758 0.194129 0.760807 0.085 Uiso 0.824(3) 1 calc GR . P A 1
H11C H 0.247772 0.134877 0.693246 0.085 Uiso 0.824(3) 1 calc GR . P A 1
C12 C 0.1522(4) 0.4063(6) 0.6911(3) 0.0572(15) Uani 0.824(3) 1 d D . P A 1
H12A H 0.155656 0.491513 0.674049 0.086 Uiso 0.824(3) 1 calc GR . P A 1
H12B H 0.166683 0.405419 0.747912 0.086 Uiso 0.824(3) 1 calc GR . P A 1
H12C H 0.094599 0.374831 0.663140 0.086 Uiso 0.824(3) 1 calc GR . P A 1
C13 C 0.3027(5) 0.3782(12) 0.7171(6) 0.045(3) Uani 0.824(3) 1 d D . P A 1
H13A H 0.345045 0.323250 0.711174 0.068 Uiso 0.824(3) 1 calc GR . P A 1
H13B H 0.313685 0.385998 0.773063 0.068 Uiso 0.824(3) 1 calc GR . P A 1
H13C H 0.305919 0.460232 0.695650 0.068 Uiso 0.824(3) 1 calc GR . P A 1
C14 C 0.1009(4) 0.2499(9) 0.5004(4) 0.048(4) Uani 0.824(3) 1 d D . P A 1
C15 C 0.1235(4) 0.1154(6) 0.4933(5) 0.071(2) Uani 0.824(3) 1 d D . P A 1
H15A H 0.167709 0.112326 0.472741 0.107 Uiso 0.824(3) 1 calc GR . P A 1
H15B H 0.073260 0.071303 0.457254 0.107 Uiso 0.824(3) 1 calc GR . P A 1
H15C H 0.144103 0.075948 0.545231 0.107 Uiso 0.824(3) 1 calc GR . P A 1
C16 C 0.0268(4) 0.2515(13) 0.5265(4) 0.057(3) Uani 0.824(3) 1 d D . P A 1
H16A H 0.045204 0.216007 0.579453 0.085 Uiso 0.824(3) 1 calc GR . P A 1
H16B H -0.020077 0.202337 0.489644 0.085 Uiso 0.824(3) 1 calc GR . P A 1
H16C H 0.008098 0.337270 0.527093 0.085 Uiso 0.824(3) 1 calc GR . P A 1
C17 C 0.0696(3) 0.3161(9) 0.4199(3) 0.070(2) Uani 0.824(3) 1 d D . P A 1
H17A H 0.045107 0.396577 0.423772 0.105 Uiso 0.824(3) 1 calc GR . P A 1
H17B H 0.026615 0.264854 0.380205 0.105 Uiso 0.824(3) 1 calc GR . P A 1
H17C H 0.117284 0.328778 0.404736 0.105 Uiso 0.824(3) 1 calc GR . P A 1
C18 C 0.3686(2) 0.1359(3) 0.62578(17) 0.0285(6) Uani 1 1 d . . . . .
H18 H 0.322333 0.151464 0.644159 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3525(3) 0.0058(3) 0.5897(2) 0.0373(8) Uani 1 1 d . . . . .
H19A H 0.307607 0.009674 0.536541 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.335036 -0.049477 0.622446 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.404360 -0.026043 0.586855 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.4509(3) 0.1385(4) 0.7000(2) 0.0443(10) Uani 1 1 d . . . . .
H20A H 0.498016 0.112471 0.686717 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.446157 0.081687 0.739370 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.461208 0.222917 0.721474 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.43205(17) 0.2581(3) 0.54249(17) 0.0220(5) Uani 1 1 d . . . . .
H21 H 0.407473 0.307264 0.492656 0.026 Uiso 1 1 calc R . . . .
C22 C 0.5011(2) 0.3396(3) 0.60081(19) 0.0309(7) Uani 1 1 d . . . . .
H22A H 0.475068 0.407733 0.618211 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.536358 0.373650 0.575242 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.536147 0.289689 0.646417 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.4683(2) 0.1408(3) 0.5218(2) 0.0313(7) Uani 1 1 d . . . . .
H23A H 0.501700 0.095463 0.570158 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.504618 0.163594 0.494532 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.422037 0.088063 0.487436 0.047 Uiso 1 1 calc GR . . . .
B1 B 0.2871(2) 0.3058(3) 0.53544(18) 0.0209(6) Uani 1 1 d D . . . .
P1A P 0.2014(3) 0.2336(4) 0.5754(2) 0.0239(12) Uani 0.176(3) 1 d D . P A 2
C14A C 0.0946(11) 0.248(2) 0.4948(11) 0.026(10) Uiso 0.176(3) 1 d D . P A 2
C16A C 0.0718(16) 0.366(2) 0.4446(15) 0.046(6) Uiso 0.176(3) 1 d D . P A 2
H16D H 0.075212 0.437839 0.478252 0.068 Uiso 0.176(3) 1 calc GR . P A 2
H16E H 0.014255 0.358984 0.404082 0.068 Uiso 0.176(3) 1 calc GR . P A 2
H16F H 0.111563 0.377327 0.419270 0.068 Uiso 0.176(3) 1 calc GR . P A 2
C15A C 0.023(2) 0.232(6) 0.523(3) 0.09(3) Uiso 0.176(3) 1 d D . P A 2
H15D H 0.029485 0.151654 0.550040 0.141 Uiso 0.176(3) 1 calc GR . P A 2
H15E H -0.031356 0.234244 0.477828 0.141 Uiso 0.176(3) 1 calc GR . P A 2
H15F H 0.025823 0.298907 0.559645 0.141 Uiso 0.176(3) 1 calc GR . P A 2
C17A C 0.0903(16) 0.142(2) 0.4358(13) 0.048(5) Uiso 0.176(3) 1 d D . P A 2
H17D H 0.135505 0.153342 0.417105 0.071 Uiso 0.176(3) 1 calc GR . P A 2
H17E H 0.035380 0.144284 0.390935 0.071 Uiso 0.176(3) 1 calc GR . P A 2
H17F H 0.097320 0.061317 0.462335 0.071 Uiso 0.176(3) 1 calc GR . P A 2
C11A C 0.1745(15) 0.250(2) 0.7160(13) 0.043(5) Uiso 0.176(3) 1 d D . P A 2
H11D H 0.113283 0.246709 0.685266 0.065 Uiso 0.176(3) 1 calc GR . P A 2
H11E H 0.186111 0.289326 0.766971 0.065 Uiso 0.176(3) 1 calc GR . P A 2
H11F H 0.197612 0.165734 0.724348 0.065 Uiso 0.176(3) 1 calc GR . P A 2
C12A C 0.1612(16) 0.4499(19) 0.6441(16) 0.053(6) Uiso 0.176(3) 1 d D . P A 2
H12D H 0.165738 0.479776 0.596023 0.079 Uiso 0.176(3) 1 calc GR . P A 2
H12E H 0.183731 0.512818 0.685519 0.079 Uiso 0.176(3) 1 calc GR . P A 2
H12F H 0.101754 0.433971 0.633565 0.079 Uiso 0.176(3) 1 calc GR . P A 2
C13A C 0.3059(16) 0.359(5) 0.727(3) 0.024(7) Uiso 0.176(3) 1 d D . P A 2
H13D H 0.343627 0.339257 0.700528 0.036 Uiso 0.176(3) 1 calc GR . P A 2
H13E H 0.323353 0.311464 0.776040 0.036 Uiso 0.176(3) 1 calc GR . P A 2
H13F H 0.308814 0.447729 0.738545 0.036 Uiso 0.176(3) 1 calc GR . 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
Cl1 C24 1.699(7) . ?
Cl2 C24 1.752(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
P1 C10 1.859(4) . ?
P1 C14 1.892(7) . ?
P1 B1 1.991(3) . ?
N1 C18 1.491(4) . ?
N1 C21 1.499(4) . ?
N1 B1 1.390(4) . ?
N2 C1 1.355(4) . ?
N2 C2 1.377(4) . ?
N2 C4 1.480(4) . ?
N3 C1 1.358(3) . ?
N3 C3 1.382(4) . ?
N3 C7 1.483(4) . ?
C1 B1 1.607(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(4) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.526(5) . ?
C4 C6 1.526(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.519(4) . ?
C7 C9 1.526(4) . ?
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 C11 1.565(7) . ?
C10 C12 1.537(6) . ?
C10 C13 1.530(7) . ?
C10 P1A 1.977(6) . ?
C10 C11A 1.480(16) . ?
C10 C12A 1.608(17) . ?
C10 C13A 1.541(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.520(11) . ?
C14 C16 1.537(8) . ?
C14 C17 1.542(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.530(4) . ?
C18 C20 1.532(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.526(4) . ?
C21 C23 1.526(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
B1 P1A 2.052(5) . ?
P1A C14A 1.858(15) . ?
C14A C16A 1.536(19) . ?
C14A C15A 1.53(2) . ?
C14A C17A 1.560(19) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 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
Cl1 C24 Cl2 115.3(4) . . ?
Cl1 C24 H24A 108.5 . . ?
Cl1 C24 H24B 108.5 . . ?
Cl2 C24 H24A 108.5 . . ?
Cl2 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C10 P1 C14 111.8(3) . . ?
C10 P1 B1 115.52(16) . . ?
C14 P1 B1 104.6(3) . . ?
C18 N1 C21 119.3(2) . . ?
B1 N1 C18 120.3(3) . . ?
B1 N1 C21 120.3(2) . . ?
C1 N2 C2 110.5(2) . . ?
C1 N2 C4 125.4(2) . . ?
C2 N2 C4 123.8(2) . . ?
C1 N3 C3 109.8(2) . . ?
C1 N3 C7 126.8(2) . . ?
C3 N3 C7 123.1(2) . . ?
N2 C1 N3 105.7(2) . . ?
N2 C1 B1 126.5(2) . . ?
N3 C1 B1 127.8(2) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.7(3) . . ?
C3 C2 H2 126.6 . . ?
N3 C3 H3 126.4 . . ?
C2 C3 N3 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
N2 C4 H4 108.1 . . ?
N2 C4 C5 110.0(3) . . ?
N2 C4 C6 110.0(3) . . ?
C5 C4 H4 108.1 . . ?
C5 C4 C6 112.3(3) . . ?
C6 C4 H4 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7 108.9 . . ?
N3 C7 C8 110.5(2) . . ?
N3 C7 C9 109.4(2) . . ?
C8 C7 H7 108.9 . . ?
C8 C7 C9 110.3(2) . . ?
C9 C7 H7 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 120.3(3) . . ?
C12 C10 P1 106.7(3) . . ?
C12 C10 C11 107.1(4) . . ?
C13 C10 P1 104.7(5) . . ?
C13 C10 C11 110.5(6) . . ?
C13 C10 C12 106.9(6) . . ?
C11A C10 P1A 109.0(10) . . ?
C11A C10 C12A 107.5(14) . . ?
C11A C10 C13A 111(2) . . ?
C12A C10 P1A 105.9(10) . . ?
C13A C10 P1A 115(2) . . ?
C13A C10 C12A 108(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 114.3(5) . . ?
C15 C14 C16 108.2(8) . . ?
C15 C14 C17 111.1(7) . . ?
C16 C14 P1 111.9(6) . . ?
C16 C14 C17 106.6(6) . . ?
C17 C14 P1 104.4(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18 105.7 . . ?
N1 C18 C19 113.2(2) . . ?
N1 C18 C20 115.0(3) . . ?
C19 C18 H18 105.7 . . ?
C19 C18 C20 110.5(3) . . ?
C20 C18 H18 105.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21 105.8 . . ?
N1 C21 C22 112.4(2) . . ?
N1 C21 C23 114.5(2) . . ?
C22 C21 H21 105.8 . . ?
C23 C21 H21 105.8 . . ?
C23 C21 C22 111.8(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 B1 P1 135.6(2) . . ?
N1 B1 C1 117.6(2) . . ?
N1 B1 P1A 107.9(2) . . ?
C1 B1 P1 105.99(19) . . ?
C1 B1 P1A 132.1(2) . . ?
C10 P1A B1 107.9(2) . . ?
C14A P1A C10 114.0(8) . . ?
C14A P1A B1 107.8(8) . . ?
C16A C14A P1A 119.0(15) . . ?
C16A C14A C17A 104.7(16) . . ?
C15A C14A P1A 113(2) . . ?
C15A C14A C16A 105(2) . . ?
C15A C14A C17A 110(2) . . ?
C17A C14A P1A 104.9(15) . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 C13A H13D 109.5 . . ?
C10 C13A H13E 109.5 . . ?
C10 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

_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_1c
_database_code_depnum_ccdc_archive 'CCDC 2282791'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H32 Au B Br Cl N P'
_chemical_formula_sum            'C14 H32 Au B Br Cl N P'
_chemical_formula_weight         568.51
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.9513(11)
_cell_length_b                   9.9691(9)
_cell_length_c                   17.3494(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.402(7)
_cell_angle_gamma                90
_cell_volume                     2065.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17405
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.429
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    9.257
_exptl_absorpt_correction_T_max  0.4082
_exptl_absorpt_correction_T_min  0.1341
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13321
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4041
_reflns_number_total             4274
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_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         3.431
_refine_diff_density_min         -2.793
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.083
_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)+(0.0883P)²+23.1650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.24464(2) 0.60220(3) 0.47039(2) 0.02179(15) Uani 1 1 d . . . . .
Br1 Br 0.23736(8) 0.73480(10) 0.58610(5) 0.0350(2) Uani 1 1 d . . . . .
Cl1 Cl 0.31067(18) 0.1929(2) 0.29129(12) 0.0284(4) Uani 1 1 d . . . . .
P1 P 0.25349(15) 0.4815(2) 0.35997(11) 0.0178(4) Uani 1 1 d . . . . .
N1 N 0.2313(5) 0.2151(7) 0.4387(4) 0.0198(13) Uani 1 1 d . . . . .
C1 C 0.3876(7) 0.5356(9) 0.3134(5) 0.0271(17) Uani 1 1 d . . . . .
C2 C 0.4823(7) 0.4650(11) 0.3601(6) 0.034(2) Uani 1 1 d . . . . .
H2A H 0.471010 0.476566 0.415358 0.051 Uiso 1 1 calc GR . . . .
H2B H 0.554398 0.504146 0.347313 0.051 Uiso 1 1 calc GR . . . .
H2C H 0.481971 0.369137 0.347549 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.3952(8) 0.5032(9) 0.2282(5) 0.0303(18) Uani 1 1 d . . . . .
H3A H 0.383956 0.406703 0.220125 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.469195 0.528892 0.210872 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.337275 0.552985 0.198503 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.4025(9) 0.6881(10) 0.3243(6) 0.039(2) Uani 1 1 d . . . . .
H4A H 0.339053 0.735116 0.298947 0.058 Uiso 1 1 calc GR . . . .
H4B H 0.472179 0.716735 0.301420 0.058 Uiso 1 1 calc GR . . . .
H4C H 0.405752 0.709428 0.379506 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.1226(7) 0.5085(8) 0.2981(5) 0.0219(15) Uani 1 1 d . . . . .
C6 C 0.1202(8) 0.4351(10) 0.2213(5) 0.0324(19) Uani 1 1 d . . . . .
H6A H 0.176638 0.473691 0.188394 0.049 Uiso 1 1 calc GR . . . .
H6B H 0.045855 0.444506 0.195799 0.049 Uiso 1 1 calc GR . . . .
H6C H 0.136511 0.339903 0.230082 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.1059(8) 0.6588(9) 0.2826(5) 0.0314(18) Uani 1 1 d . . . . .
H7A H 0.109828 0.707775 0.331643 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.032393 0.673431 0.256752 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.164623 0.691285 0.249580 0.047 Uiso 1 1 calc GR . . . .
C8 C 0.0266(6) 0.4586(9) 0.3465(5) 0.0278(17) Uani 1 1 d . . . . .
H8A H 0.037526 0.363199 0.358273 0.042 Uiso 1 1 calc GR . . . .
H8B H -0.044773 0.470732 0.317398 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.025629 0.509772 0.394646 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.1816(8) 0.2795(9) 0.5053(5) 0.0299(18) Uani 1 1 d . . . . .
H9 H 0.165219 0.374391 0.489884 0.036 Uiso 1 1 calc R . . . .
C10 C 0.2599(10) 0.2858(11) 0.5747(5) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.276032 0.194735 0.593224 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.225202 0.337463 0.615390 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.329783 0.329459 0.560908 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.0694(8) 0.2159(10) 0.5241(6) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.019834 0.215072 0.477644 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.034673 0.268255 0.564503 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.081884 0.123793 0.542154 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.2493(7) 0.0654(10) 0.4516(6) 0.0299(18) Uani 1 1 d . . . . .
H12 H 0.226418 0.046303 0.505277 0.036 Uiso 1 1 calc R . . . .
C13 C 0.1746(8) -0.0191(10) 0.3988(6) 0.037(2) Uani 1 1 d . . . . .
H13A H 0.096359 0.007281 0.404388 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.183811 -0.113964 0.412576 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.195061 -0.005616 0.345280 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.3737(8) 0.0254(11) 0.4490(8) 0.045(3) Uani 1 1 d . . . . .
H14A H 0.395588 0.022108 0.395213 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.384696 -0.063072 0.472724 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.419773 0.091735 0.477341 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.2604(8) 0.2845(9) 0.3743(5) 0.0220(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.4082(9) . ?
Au1 P1 2.2688(19) . ?
Cl1 B1 1.829(10) . ?
P1 C1 1.903(9) . ?
P1 C5 1.879(8) . ?
P1 B1 1.980(9) . ?
N1 C9 1.468(10) . ?
N1 C12 1.524(12) . ?
N1 B1 1.371(11) . ?
C1 C2 1.535(12) . ?
C1 C3 1.521(13) . ?
C1 C4 1.542(13) . ?
C5 C6 1.520(12) . ?
C5 C7 1.534(12) . ?
C5 C8 1.533(11) . ?
C9 C10 1.495(13) . ?
C9 C11 1.531(12) . ?
C12 C13 1.509(13) . ?
C12 C14 1.541(12) . ?

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 178.63(6) . . ?
C1 P1 Au1 106.1(3) . . ?
C1 P1 B1 107.7(4) . . ?
C5 P1 Au1 109.8(3) . . ?
C5 P1 C1 114.4(4) . . ?
C5 P1 B1 104.1(4) . . ?
B1 P1 Au1 115.0(3) . . ?
C9 N1 C12 111.9(7) . . ?
B1 N1 C9 123.0(7) . . ?
B1 N1 C12 125.1(7) . . ?
C2 C1 P1 105.2(6) . . ?
C2 C1 C4 108.0(7) . . ?
C3 C1 P1 116.0(6) . . ?
C3 C1 C2 110.1(7) . . ?
C3 C1 C4 108.5(7) . . ?
C4 C1 P1 108.8(6) . . ?
C6 C5 P1 114.6(6) . . ?
C6 C5 C7 108.6(7) . . ?
C6 C5 C8 109.7(7) . . ?
C7 C5 P1 109.9(6) . . ?
C8 C5 P1 105.4(5) . . ?
C8 C5 C7 108.5(7) . . ?
N1 C9 C10 113.1(8) . . ?
N1 C9 C11 111.9(7) . . ?
C10 C9 C11 111.7(8) . . ?
N1 C12 C14 112.3(7) . . ?
C13 C12 N1 112.4(7) . . ?
C13 C12 C14 112.6(9) . . ?
Cl1 B1 P1 114.2(5) . . ?
N1 B1 Cl1 119.5(6) . . ?
N1 B1 P1 126.3(7) . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2282793'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 B Br N P'
_chemical_formula_sum            'C20 H28 B Br N P'
_chemical_formula_weight         404.12
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3679(9)
_cell_length_b                   12.3039(8)
_cell_length_c                   14.0443(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.345(6)
_cell_angle_gamma                90
_cell_volume                     2061.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.6286
_exptl_absorpt_correction_T_min  0.3711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ₂-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Finally a spherical absorption correction was done within STOE LANA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.698
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3024
_reflns_number_total             3917
_reflns_special_details          'reflections have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area LANA 1.71.6.0 (STOE, 2017)'
_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         0.539
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   fmap
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
Br1 Br 0.60243(2) 0.75859(2) 0.68986(2) 0.03232(11) Uani 1 1 d . . . . .
P1 P 0.83053(6) 0.59197(6) 0.70607(5) 0.02653(18) Uani 1 1 d . . . . .
N1 N 0.65359(18) 0.56401(17) 0.80377(15) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.9124(2) 0.7230(3) 0.7139(2) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.9073(3) 0.7769(3) 0.8118(2) 0.0437(8) Uani 1 1 d . . . . .
H2A H 0.831479 0.804777 0.805456 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.961037 0.837118 0.826937 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.926139 0.723187 0.865101 0.066 Uiso 1 1 calc GR . . . .
C3 C 1.0348(3) 0.6906(3) 0.7237(3) 0.0534(10) Uani 1 1 d . . . . .
H3A H 1.059908 0.640201 0.779168 0.080 Uiso 1 1 calc GR . . . .
H3B H 1.082098 0.755691 0.735427 0.080 Uiso 1 1 calc GR . . . .
H3C H 1.040389 0.655182 0.662649 0.080 Uiso 1 1 calc GR . . . .
C4 C 0.8756(3) 0.8058(3) 0.6304(2) 0.0392(8) Uani 1 1 d . . . . .
H4A H 0.885666 0.774786 0.569047 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.921250 0.871732 0.647037 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.796483 0.824065 0.621641 0.059 Uiso 1 1 calc GR . . . .
C5 C 0.7732(3) 0.5449(2) 0.5732(2) 0.0351(7) Uani 1 1 d . . . . .
C6 C 0.6917(3) 0.6198(3) 0.5020(2) 0.0451(9) Uani 1 1 d . . . . .
H6A H 0.624237 0.629992 0.525081 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.671028 0.587098 0.436019 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.727562 0.690305 0.499234 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.7135(3) 0.4376(3) 0.5819(3) 0.0543(10) Uani 1 1 d . . . . .
H7A H 0.767003 0.386712 0.623090 0.081 Uiso 1 1 calc GR . . . .
H7B H 0.683486 0.406210 0.516094 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.651996 0.451176 0.612280 0.081 Uiso 1 1 calc GR . . . .
C8 C 0.8729(3) 0.5212(3) 0.5313(2) 0.0452(9) Uani 1 1 d . . . . .
H8A H 0.906829 0.589797 0.518554 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.847221 0.480440 0.469406 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.928630 0.478054 0.578933 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.5451(2) 0.5757(2) 0.82396(18) 0.0216(6) Uani 1 1 d . . . . .
C10 C 0.5384(3) 0.6175(3) 0.9135(2) 0.0356(7) Uani 1 1 d . . . . .
H10 H 0.604522 0.638727 0.961724 0.043 Uiso 1 1 calc R . . . .
C11 C 0.4347(3) 0.6280(3) 0.9325(2) 0.0455(9) Uani 1 1 d . . . . .
H11 H 0.429725 0.657952 0.993526 0.055 Uiso 1 1 calc R . . . .
C12 C 0.3388(3) 0.5956(3) 0.8638(2) 0.0397(8) Uani 1 1 d . . . . .
H12 H 0.267850 0.602778 0.877435 0.048 Uiso 1 1 calc R . . . .
C13 C 0.3461(3) 0.5525(2) 0.7750(2) 0.0361(7) Uani 1 1 d . . . . .
H13 H 0.280256 0.529254 0.727493 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4497(2) 0.5432(2) 0.7551(2) 0.0277(6) Uani 1 1 d . . . . .
H14 H 0.454622 0.514345 0.693625 0.033 Uiso 1 1 calc R . . . .
C15 C 0.7188(2) 0.4757(2) 0.85869(18) 0.0200(5) Uani 1 1 d . . . . .
C16 C 0.6853(2) 0.3689(2) 0.8369(2) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.621188 0.353405 0.784210 0.029 Uiso 1 1 calc R . . . .
C17 C 0.7455(2) 0.2851(2) 0.8920(2) 0.0266(6) Uani 1 1 d . . . . .
H17 H 0.722182 0.211989 0.877650 0.032 Uiso 1 1 calc R . . . .
C18 C 0.8396(2) 0.3077(2) 0.96784(19) 0.0273(6) Uani 1 1 d . . . . .
H18 H 0.880827 0.250070 1.005686 0.033 Uiso 1 1 calc R . . . .
C19 C 0.8736(2) 0.4136(2) 0.98865(19) 0.0259(6) Uani 1 1 d . . . . .
H19 H 0.939015 0.429000 1.040005 0.031 Uiso 1 1 calc R . . . .
C20 C 0.8122(2) 0.4974(2) 0.93464(18) 0.0242(6) Uani 1 1 d . . . . .
H20 H 0.834755 0.570584 0.950090 0.029 Uiso 1 1 calc R . . . .
B1 B 0.6936(3) 0.6302(2) 0.7401(2) 0.0224(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 1.960(3) . ?
P1 C1 1.892(3) . ?
P1 C5 1.903(3) . ?
P1 B1 1.936(3) . ?
N1 C9 1.451(3) . ?
N1 C15 1.448(3) . ?
N1 B1 1.393(4) . ?
C1 C2 1.543(4) . ?
C1 C3 1.536(4) . ?
C1 C4 1.529(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.526(4) . ?
C5 C7 1.533(4) . ?
C5 C8 1.529(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.381(4) . ?
C9 C14 1.373(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 C20 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(4) . ?
C20 H20 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
C1 P1 C5 111.78(13) . . ?
C1 P1 B1 105.57(13) . . ?
C5 P1 B1 101.13(13) . . ?
C15 N1 C9 112.61(19) . . ?
B1 N1 C9 124.8(2) . . ?
B1 N1 C15 122.6(2) . . ?
C2 C1 P1 105.71(19) . . ?
C3 C1 P1 106.5(2) . . ?
C3 C1 C2 107.7(3) . . ?
C4 C1 P1 118.6(2) . . ?
C4 C1 C2 108.8(3) . . ?
C4 C1 C3 109.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 117.9(2) . . ?
C6 C5 C7 108.9(3) . . ?
C6 C5 C8 108.9(2) . . ?
C7 C5 P1 104.2(2) . . ?
C8 C5 P1 107.8(2) . . ?
C8 C5 C7 108.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 119.8(2) . . ?
C14 C9 N1 120.0(2) . . ?
C14 C9 C10 120.2(3) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 N1 120.1(2) . . ?
C20 C15 N1 120.2(2) . . ?
C20 C15 C16 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.5(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
P1 B1 Br1 124.34(16) . . ?
N1 B1 Br1 115.7(2) . . ?
N1 B1 P1 119.9(2) . . ?

_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_1d
_database_code_depnum_ccdc_archive 'CCDC 2282792'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C16 Al F36 O4 -), 2(C28 H64 Au B2 Br2 N2 P2 +), 3(C7 H8)'
_chemical_formula_sum            'C109 H152 Al2 Au2 B4 Br4 F72 N4 O8 P4'
_chemical_formula_weight         3948.99
_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'
Al Al 0.0645 0.0514 '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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   24.8390(11)
_cell_length_b                   23.5598(8)
_cell_length_c                   26.1742(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.128(4)
_cell_angle_gamma                90
_cell_volume                     15314.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36507
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  0.6824
_exptl_absorpt_correction_T_min  0.4540
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            158079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.900
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24985
_reflns_number_total             33063
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_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    ?
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2066
_refine_ls_number_reflns         33063
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+212.7075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C78 = C77-C79 = C77-C80
 1.555 with sigma of 0.02
 C78-F49 = C78-F50 = C78-F51
 1.328 with sigma of 0.02
 C79-F46 = C79-F47 = C79-F48
 1.328 with sigma of 0.02
 C80-F52 = C80-F53 = C80-F54
 1.328 with sigma of 0.02
 C77-C78A = C77-C79A = C77-C80A
 1.555 with sigma of 0.02
 C78A-F50A = C78A-F51A
 1.328 with sigma of 0.02
 C79A-F46A = C79A-F47A = C79A-F48A
 1.328 with sigma of 0.02
 C80A-F52A = C80A-F53A = C80A-F54A
 1.328 with sigma of 0.02
 C77-F46A = C77-F47A = C77-F48A
 2.38 with sigma of 0.02
 C77-F49A = C77-F50A = C77-F51A
 2.38 with sigma of 0.02
 C77-F52A = C77-F53A = C77-F54A
 2.38 with sigma of 0.02
 C85-C86 = C85-C87 = C85-C88
 1.555 with sigma of 0.02
 C86-F64 = C86-F65 = C86-F66
 1.328 with sigma of 0.02
 C87-F67 = C87-F68 = C87-F69
 1.328 with sigma of 0.02
 C88-F70 = C88-F71 = C88-F72
 1.328 with sigma of 0.02
 C86A-F64A = C86A-F65A = C86A-F66A
 1.328 with sigma of 0.02
 C87A-F67A = C87A-F68A = C87A-F69A
 1.328 with sigma of 0.02
 C88A-F70A = C88A-F71A = C88A-F72A
 1.328 with sigma of 0.02
 C85-C86A = C85-C87A = C85-C88A
 1.555 with sigma of 0.02
 C85-F64A = C85-F65A = C85-F66A
 2.38 with sigma of 0.02
 C85-F67A = C85-F68A = C85-F69A
 2.38 with sigma of 0.02
 C85-F70A = C85-F71A = C85-F72A
 2.38 with sigma of 0.02
 F70-F71 \\sim F71-F72 \\sim F72-F70
 with sigma of 0.02
 C86-C87 \\sim C87-C88 \\sim C88-C86
 with sigma of 0.02
 C86A-C87A \\sim C87A-C88A \\sim C88A-C86A
 with sigma of 0.02
 F37-C74 \\sim F37A-C74A
 with sigma of 0.02
 F38-C74 \\sim F38A-C74A
 with sigma of 0.02
 F39-C74 \\sim F39A-C74A
 with sigma of 0.02
 F40-C75 \\sim F40A-C75A
 with sigma of 0.02
 F41-C75 \\sim F41A-C75A
 with sigma of 0.02
 F42-C75 \\sim F42A-C75A
 with sigma of 0.02
 F43-C76 \\sim F43A-C76A
 with sigma of 0.02
 F44-C76 \\sim F44A-C76A
 with sigma of 0.02
 F45-C76 \\sim F45A-C76A
 with sigma of 0.02
 O5-C73 \\sim O5-C73A
 with sigma of 0.04
 C73-C74 \\sim C73A-C74A
 with sigma of 0.02
 C73-C75 \\sim C73A-C75A
 with sigma of 0.02
 C73-C76 \\sim C73A-C76A
 with sigma of 0.02
 F37-F38 \\sim F37A-F38A \\sim F37-F39 \\sim F37A-F39A
 with sigma of 0.04
 F38-F39 \\sim F38A-F39A
 with sigma of 0.04
 F40-F41 \\sim F40A-F41A \\sim F40-F42 \\sim F40A-F42A
 with sigma of 0.04
 F41-F42 \\sim F41A-F42A
 with sigma of 0.04
 F45-F43 \\sim F45A-F43A
 with sigma of 0.04
 F45-F44 \\sim F45A-F44A
 with sigma of 0.04
 F43-F44 \\sim F43A-F44A
 with sigma of 0.04
 O5-C74 \\sim O5-C74A
 with sigma of 0.04
 O5-C75 \\sim O5-C75A
 with sigma of 0.04
 O5-C76 \\sim O5-C76A
 with sigma of 0.04
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C74-C76 \\sim C74A-C76A
 with sigma of 0.04
 C75-C76 \\sim C75A-C76A
 with sigma of 0.04
 C103-C104 \\sim C104-C105 \\sim C105-C106 \\sim C106-C107 \\sim C107-C108
\\sim C108-C103
 with sigma of 0.04
 O6-C77 \\sim O6A-C77A
 with sigma of 0.02
 Al2-O5 \\sim Al2-O5A
 with sigma of 0.02
3. Rigid bond restraints
 F48, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F49, C78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F65 \\sim F64: within 3.5A with sigma of 0.03 and sigma for terminal atoms of
0.06
O6 \\sim O6A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O5 \\sim O5A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F71 \\sim F70: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F41 \\sim F45: within 2.95A with sigma of 0.03 and sigma for terminal atoms of
0.06
Uanis(C73) = Uanis(C73A)
5. Others
 Sof(F46A)=Sof(F47A)=Sof(F48A)=Sof(F49A)=Sof(F50A)=Sof(F51A)=Sof(F52A)=
 Sof(F53A)=Sof(F54A)=Sof(O6A)=Sof(C77A)=Sof(C78A)=Sof(C79A)=Sof(C80A)=1-FVAR(1)
 Sof(F46)=Sof(F47)=Sof(F48)=Sof(F49)=Sof(F50)=Sof(F51)=Sof(F52)=Sof(F53)=
 Sof(F54)=Sof(O6)=Sof(C77)=Sof(C78)=Sof(C79)=Sof(C80)=FVAR(1)
 Sof(F64A)=Sof(F65A)=Sof(F66A)=Sof(F67A)=Sof(F68A)=Sof(F69A)=Sof(F70A)=
 Sof(F71A)=Sof(F72A)=Sof(C86A)=Sof(C87A)=Sof(C88A)=1-FVAR(2)
 Sof(F64)=Sof(F65)=Sof(F66)=Sof(F67)=Sof(F68)=Sof(F69)=Sof(F70)=Sof(F71)=
 Sof(F72)=Sof(C86)=Sof(C87)=Sof(C88)=FVAR(2)
 Sof(F37A)=Sof(F38A)=Sof(F39A)=Sof(F40A)=Sof(F41A)=Sof(F42A)=Sof(F43A)=
 Sof(F44A)=Sof(F45A)=Sof(O5A)=Sof(C73A)=Sof(C74A)=Sof(C75A)=Sof(C76A)=1-FVAR(3)
 Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=
 Sof(F45)=Sof(O5)=Sof(C73)=Sof(C74)=Sof(C75)=Sof(C76)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C15(H15), C18(H18), C45(H45), C48(H48), C59(H59), C62(H62)
6.b Me refined with riding coordinates:
 C102(H10D,H10E,H10F)
6.c Aromatic/amide H refined with riding coordinates:
 C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C97(H97), C98(H98),
 C99(H99), C100(H100), C101(H101), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C95(H95A,H95B,H95C),
 C109(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.69062(2) 0.76251(2) 0.51031(2) 0.01882(6) Uani 1 1 d . . . . .
Br1 Br 0.88749(3) 0.85730(4) 0.55148(3) 0.0405(2) Uani 1 1 d . . . . .
Br2 Br 0.51240(3) 0.63007(3) 0.53497(4) 0.03609(19) Uani 1 1 d . . . . .
P1 P 0.77510(7) 0.80605(8) 0.50232(7) 0.0212(4) Uani 1 1 d . . . . .
P2 P 0.60147(7) 0.72971(8) 0.51037(7) 0.0193(4) Uani 1 1 d . . . . .
N1 N 0.7993(2) 0.8196(3) 0.6142(2) 0.0271(14) Uani 1 1 d . . . . .
N2 N 0.6250(3) 0.6044(3) 0.5195(3) 0.0336(16) Uani 1 1 d . . . . .
C1 C 0.8325(3) 0.8317(4) 0.6621(3) 0.0323(18) Uani 1 1 d . . . . .
H1 H 0.809524 0.820242 0.691314 0.039 Uiso 1 1 calc R . . . .
C2 C 0.8431(4) 0.8945(4) 0.6692(4) 0.049(2) Uani 1 1 d . . . . .
H2A H 0.871922 0.906431 0.646416 0.074 Uiso 1 1 calc GR . . . .
H2B H 0.854119 0.901910 0.704704 0.074 Uiso 1 1 calc GR . . . .
H2C H 0.810272 0.915905 0.660886 0.074 Uiso 1 1 calc GR . . . .
C3 C 0.8830(3) 0.7953(4) 0.6666(3) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.874799 0.756662 0.654875 0.062 Uiso 1 1 calc GR . . . .
H3B H 0.895412 0.794090 0.702386 0.062 Uiso 1 1 calc GR . . . .
H3C H 0.911247 0.811563 0.645540 0.062 Uiso 1 1 calc GR . . . .
C4 C 0.7450(3) 0.7960(4) 0.6273(3) 0.0309(17) Uani 1 1 d . . . . .
H4 H 0.724782 0.791447 0.594149 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7130(4) 0.8370(5) 0.6586(3) 0.048(2) Uani 1 1 d . . . . .
H5A H 0.732385 0.844846 0.690829 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.677788 0.820376 0.665940 0.072 Uiso 1 1 calc GR . . . .
H5C H 0.707898 0.872443 0.639564 0.072 Uiso 1 1 calc GR . . . .
C6 C 0.7500(4) 0.7369(5) 0.6502(3) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.773270 0.713588 0.628803 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.714295 0.719477 0.651767 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.765804 0.739558 0.684714 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.8195(3) 0.7556(3) 0.4656(3) 0.0300(17) Uani 1 1 d . . . . .
C8 C 0.8631(3) 0.7837(4) 0.4334(3) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.846092 0.806303 0.406145 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.885720 0.754255 0.418276 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.885474 0.808358 0.455241 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.8454(4) 0.7163(4) 0.5061(3) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.869502 0.738423 0.528492 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.866081 0.686546 0.489092 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.817190 0.698775 0.526458 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.7831(3) 0.7199(4) 0.4304(3) 0.0361(19) Uani 1 1 d . . . . .
H10A H 0.755092 0.701764 0.450560 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.804687 0.690679 0.413744 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.766301 0.744383 0.404363 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.7594(3) 0.8744(3) 0.4669(3) 0.0275(16) Uani 1 1 d . . . . .
C12 C 0.8075(4) 0.9133(4) 0.4570(4) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.821554 0.928225 0.489525 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.795872 0.944856 0.435004 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.835710 0.891677 0.440034 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.7318(3) 0.8596(4) 0.4147(3) 0.0364(19) Uani 1 1 d . . . . .
H13A H 0.758237 0.842580 0.392014 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.717288 0.894318 0.398992 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.702380 0.832664 0.420124 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.7202(4) 0.9058(4) 0.5013(4) 0.040(2) Uani 1 1 d . . . . .
H14A H 0.687601 0.882862 0.505302 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.710589 0.942322 0.485778 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.737248 0.912208 0.534895 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.6132(3) 0.5421(3) 0.5262(3) 0.0335(18) Uani 1 1 d . . . . .
H15 H 0.648815 0.522679 0.523529 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5793(4) 0.5189(4) 0.4827(4) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.543928 0.537348 0.482358 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.574724 0.477865 0.487153 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.597119 0.526270 0.450309 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.5927(5) 0.5266(4) 0.5791(4) 0.061(3) Uani 1 1 d . . . . .
H17A H 0.616911 0.542434 0.605433 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.591510 0.485159 0.582605 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.556409 0.542105 0.583256 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.6831(4) 0.6160(4) 0.5121(6) 0.068(4) Uani 1 1 d . . . . .
H18 H 0.686636 0.657762 0.506214 0.082 Uiso 1 1 calc R . . . .
C19 C 0.7026(5) 0.5862(5) 0.4630(6) 0.089(5) Uani 1 1 d . . . . .
H19A H 0.702361 0.545015 0.468071 0.133 Uiso 1 1 calc GR . . . .
H19B H 0.739218 0.598781 0.455596 0.133 Uiso 1 1 calc GR . . . .
H19C H 0.678454 0.596048 0.434252 0.133 Uiso 1 1 calc GR . . . .
C20 C 0.7165(5) 0.6023(5) 0.5574(7) 0.114(7) Uani 1 1 d . . . . .
H20A H 0.708838 0.629315 0.584802 0.172 Uiso 1 1 calc GR . . . .
H20B H 0.754677 0.604863 0.548748 0.172 Uiso 1 1 calc GR . . . .
H20C H 0.708400 0.563736 0.568862 0.172 Uiso 1 1 calc GR . . . .
C21 C 0.5742(3) 0.7461(3) 0.4447(3) 0.0301(17) Uani 1 1 d . . . . .
C22 C 0.6119(3) 0.7177(4) 0.4071(3) 0.0344(18) Uani 1 1 d . . . . .
H22A H 0.648022 0.734071 0.410921 0.052 Uiso 1 1 calc GR . . . .
H22B H 0.598377 0.723839 0.372116 0.052 Uiso 1 1 calc GR . . . .
H22C H 0.613540 0.676847 0.414139 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.5746(3) 0.8102(4) 0.4368(3) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.545545 0.827468 0.456295 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.569279 0.818772 0.400436 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.609295 0.825664 0.448706 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.5168(3) 0.7235(4) 0.4331(3) 0.039(2) Uani 1 1 d . . . . .
H24A H 0.516400 0.682095 0.437008 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.505995 0.733486 0.398071 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.491524 0.740468 0.457049 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.5673(3) 0.7705(3) 0.5627(3) 0.0311(17) Uani 1 1 d . . . . .
C26 C 0.5912(3) 0.8310(3) 0.5656(3) 0.0341(18) Uani 1 1 d . . . . .
H26A H 0.630157 0.828673 0.571633 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.574662 0.851897 0.593594 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.583815 0.850825 0.533251 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.5057(3) 0.7763(4) 0.5572(4) 0.043(2) Uani 1 1 d . . . . .
H27A H 0.496764 0.800209 0.527586 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.491471 0.793851 0.588153 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.489546 0.738699 0.552472 0.065 Uiso 1 1 calc GR . . . .
C28 C 0.5830(4) 0.7389(4) 0.6120(3) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.564278 0.702285 0.612839 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.572754 0.761655 0.641594 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.621983 0.732506 0.613048 0.059 Uiso 1 1 calc GR . . . .
B1 B 0.8156(3) 0.8261(4) 0.5650(4) 0.0282(18) Uani 1 1 d . . . . .
B2 B 0.5881(3) 0.6476(4) 0.5214(3) 0.0250(17) Uani 1 1 d . . . . .
Au2 Au 0.19116(2) 0.73658(2) 0.51078(2) 0.02086(6) Uani 1 1 d . . . . .
Br3 Br 0.38583(3) 0.64198(4) 0.46605(3) 0.03437(18) Uani 1 1 d . . . . .
Br4 Br 0.01254(3) 0.86751(4) 0.48231(4) 0.0390(2) Uani 1 1 d . . . . .
P3 P 0.27745(7) 0.69529(8) 0.51728(7) 0.0218(4) Uani 1 1 d . . . . .
P4 P 0.10115(7) 0.76720(8) 0.51061(7) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.2989(2) 0.6904(3) 0.4043(2) 0.0246(13) Uani 1 1 d . . . . .
N4 N 0.1235(3) 0.8929(3) 0.5103(3) 0.0319(15) Uani 1 1 d . . . . .
C45 C 0.3311(3) 0.6806(4) 0.3567(3) 0.0325(18) Uani 1 1 d . . . . .
H45 H 0.308118 0.695541 0.327868 0.039 Uiso 1 1 calc R . . . .
C46 C 0.3386(4) 0.6173(4) 0.3454(3) 0.042(2) Uani 1 1 d . . . . .
H46A H 0.364865 0.601245 0.369772 0.063 Uiso 1 1 calc GR . . . .
H46B H 0.351677 0.612641 0.310564 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.304070 0.597676 0.348617 0.063 Uiso 1 1 calc GR . . . .
C47 C 0.3823(3) 0.7155(5) 0.3559(3) 0.045(2) Uani 1 1 d . . . . .
H47A H 0.374505 0.754511 0.366342 0.067 Uiso 1 1 calc GR . . . .
H47B H 0.396576 0.715599 0.321225 0.067 Uiso 1 1 calc GR . . . .
H47C H 0.409028 0.698873 0.379527 0.067 Uiso 1 1 calc GR . . . .
C48 C 0.2459(3) 0.7177(4) 0.3928(3) 0.0311(18) Uani 1 1 d . . . . .
H48 H 0.227234 0.721825 0.426075 0.037 Uiso 1 1 calc R . . . .
C49 C 0.2529(4) 0.7779(4) 0.3712(3) 0.042(2) Uani 1 1 d . . . . .
H49A H 0.276305 0.799946 0.394383 0.063 Uiso 1 1 calc GR . . . .
H49B H 0.217695 0.796372 0.368079 0.063 Uiso 1 1 calc GR . . . .
H49C H 0.269309 0.775656 0.337541 0.063 Uiso 1 1 calc GR . . . .
C50 C 0.2104(3) 0.6802(4) 0.3591(3) 0.037(2) Uani 1 1 d . . . . .
H50A H 0.226643 0.676084 0.325493 0.055 Uiso 1 1 calc GR . . . .
H50B H 0.174684 0.697595 0.355068 0.055 Uiso 1 1 calc GR . . . .
H50C H 0.206826 0.642769 0.374978 0.055 Uiso 1 1 calc GR . . . .
C51 C 0.3234(3) 0.7448(3) 0.5537(3) 0.0263(16) Uani 1 1 d . . . . .
C52 C 0.3464(3) 0.7855(4) 0.5136(3) 0.0339(18) Uani 1 1 d . . . . .
H52A H 0.368076 0.763948 0.489439 0.051 Uiso 1 1 calc GR . . . .
H52B H 0.369138 0.814030 0.530752 0.051 Uiso 1 1 calc GR . . . .
H52C H 0.316810 0.804430 0.495154 0.051 Uiso 1 1 calc GR . . . .
C53 C 0.3685(3) 0.7175(4) 0.5853(3) 0.0357(19) Uani 1 1 d . . . . .
H53A H 0.353072 0.694007 0.612225 0.054 Uiso 1 1 calc GR . . . .
H53B H 0.391065 0.747226 0.600931 0.054 Uiso 1 1 calc GR . . . .
H53C H 0.390563 0.693774 0.563197 0.054 Uiso 1 1 calc GR . . . .
C54 C 0.2890(3) 0.7808(3) 0.5903(3) 0.0287(16) Uani 1 1 d . . . . .
H54A H 0.261618 0.801705 0.570459 0.043 Uiso 1 1 calc GR . . . .
H54B H 0.312278 0.807746 0.608800 0.043 Uiso 1 1 calc GR . . . .
H54C H 0.271356 0.755809 0.614757 0.043 Uiso 1 1 calc GR . . . .
C55 C 0.2640(3) 0.6261(3) 0.5514(3) 0.0298(17) Uani 1 1 d . . . . .
C56 C 0.2241(4) 0.5935(4) 0.5166(4) 0.040(2) Uani 1 1 d . . . . .
H56A H 0.190884 0.615685 0.512297 0.059 Uiso 1 1 calc GR . . . .
H56B H 0.215719 0.556786 0.532056 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.240139 0.587416 0.483103 0.059 Uiso 1 1 calc GR . . . .
C57 C 0.3128(3) 0.5874(4) 0.5613(4) 0.042(2) Uani 1 1 d . . . . .
H57A H 0.325547 0.572568 0.528751 0.063 Uiso 1 1 calc GR . . . .
H57B H 0.302285 0.555762 0.583292 0.063 Uiso 1 1 calc GR . . . .
H57C H 0.341606 0.609192 0.578238 0.063 Uiso 1 1 calc GR . . . .
C58 C 0.2374(3) 0.6397(4) 0.6027(3) 0.0341(18) Uani 1 1 d . . . . .
H58A H 0.264025 0.656751 0.626127 0.051 Uiso 1 1 calc GR . . . .
H58B H 0.223555 0.604579 0.617717 0.051 Uiso 1 1 calc GR . . . .
H58C H 0.207571 0.666296 0.596870 0.051 Uiso 1 1 calc GR . . . .
C59 C 0.1136(4) 0.9552(3) 0.5004(4) 0.040(2) Uani 1 1 d . . . . .
H59 H 0.148947 0.974414 0.507161 0.048 Uiso 1 1 calc R . . . .
C60 C 0.0744(4) 0.9816(4) 0.5375(4) 0.055(3) Uani 1 1 d . . . . .
H60A H 0.085769 0.972633 0.572619 0.083 Uiso 1 1 calc GR . . . .
H60B H 0.038219 0.966378 0.530851 0.083 Uiso 1 1 calc GR . . . .
H60C H 0.073933 1.022899 0.532837 0.083 Uiso 1 1 calc GR . . . .
C61 C 0.0995(5) 0.9671(4) 0.4445(4) 0.059(3) Uani 1 1 d . . . . .
H61A H 0.126721 0.949932 0.422755 0.089 Uiso 1 1 calc GR . . . .
H61B H 0.098511 1.008163 0.438797 0.089 Uiso 1 1 calc GR . . . .
H61C H 0.064121 0.950764 0.436077 0.089 Uiso 1 1 calc GR . . . .
C62 C 0.1798(3) 0.8827(4) 0.5296(4) 0.042(2) Uani 1 1 d . . . . .
H62 H 0.182178 0.841074 0.536588 0.051 Uiso 1 1 calc R . . . .
C63 C 0.1911(5) 0.9115(4) 0.5808(4) 0.057(3) Uani 1 1 d . . . . .
H63A H 0.189725 0.952830 0.576451 0.085 Uiso 1 1 calc GR . . . .
H63B H 0.226945 0.900508 0.593671 0.085 Uiso 1 1 calc GR . . . .
H63C H 0.163951 0.899823 0.605360 0.085 Uiso 1 1 calc GR . . . .
C64 C 0.2201(4) 0.8942(4) 0.4895(4) 0.055(3) Uani 1 1 d . . . . .
H64A H 0.212528 0.870040 0.459745 0.082 Uiso 1 1 calc GR . . . .
H64B H 0.256353 0.885939 0.503043 0.082 Uiso 1 1 calc GR . . . .
H64C H 0.218033 0.934180 0.479287 0.082 Uiso 1 1 calc GR . . . .
C65 C 0.0742(3) 0.7479(4) 0.5751(3) 0.0335(18) Uani 1 1 d . . . . .
C66 C 0.1120(4) 0.7760(4) 0.6146(3) 0.045(2) Uani 1 1 d . . . . .
H66A H 0.148482 0.760860 0.611017 0.067 Uiso 1 1 calc GR . . . .
H66B H 0.099279 0.767948 0.649062 0.067 Uiso 1 1 calc GR . . . .
H66C H 0.112397 0.817119 0.609001 0.067 Uiso 1 1 calc GR . . . .
C67 C 0.0750(4) 0.6826(4) 0.5820(4) 0.046(2) Uani 1 1 d . . . . .
H67A H 0.046371 0.665515 0.560801 0.070 Uiso 1 1 calc GR . . . .
H67B H 0.069279 0.673223 0.617955 0.070 Uiso 1 1 calc GR . . . .
H67C H 0.109981 0.667656 0.571580 0.070 Uiso 1 1 calc GR . . . .
C68 C 0.0171(4) 0.7700(4) 0.5843(4) 0.045(2) Uani 1 1 d . . . . .
H68A H 0.017328 0.811596 0.584061 0.068 Uiso 1 1 calc GR . . . .
H68B H 0.004874 0.756446 0.617510 0.068 Uiso 1 1 calc GR . . . .
H68C H -0.007284 0.756069 0.557240 0.068 Uiso 1 1 calc GR . . . .
C69 C 0.0674(3) 0.7282(4) 0.4555(3) 0.0348(19) Uani 1 1 d . . . . .
C70 C 0.0914(3) 0.6686(4) 0.4517(4) 0.043(2) Uani 1 1 d . . . . .
H70A H 0.130218 0.671432 0.446052 0.065 Uiso 1 1 calc GR . . . .
H70B H 0.074209 0.648231 0.423138 0.065 Uiso 1 1 calc GR . . . .
H70C H 0.085256 0.647964 0.483581 0.065 Uiso 1 1 calc GR . . . .
C71 C 0.0055(3) 0.7210(4) 0.4575(4) 0.053(3) Uani 1 1 d . . . . .
H71A H -0.003550 0.696099 0.486093 0.080 Uiso 1 1 calc GR . . . .
H71B H -0.007883 0.704175 0.425443 0.080 Uiso 1 1 calc GR . . . .
H71C H -0.011379 0.758193 0.462299 0.080 Uiso 1 1 calc GR . . . .
C72 C 0.0820(4) 0.7618(4) 0.4079(3) 0.044(2) Uani 1 1 d . . . . .
H72A H 0.064773 0.799142 0.408887 0.066 Uiso 1 1 calc GR . . . .
H72B H 0.069541 0.741238 0.377333 0.066 Uiso 1 1 calc GR . . . .
H72C H 0.121200 0.766511 0.406906 0.066 Uiso 1 1 calc GR . . . .
B3 B 0.3154(3) 0.6781(4) 0.4526(3) 0.0251(17) Uani 1 1 d . . . . .
B4 B 0.0862(4) 0.8503(4) 0.5030(3) 0.0276(18) Uani 1 1 d . . . . .
Al1 Al 0.91435(9) 0.52334(10) 0.71716(9) 0.0255(5) Uani 1 1 d . . . . .
F1 F 0.8802(4) 0.4747(3) 0.5427(3) 0.087(2) Uani 1 1 d . . . . .
F2 F 0.8853(3) 0.4450(2) 0.6195(2) 0.0591(16) Uani 1 1 d . . . . .
F3 F 0.8246(3) 0.5113(3) 0.6025(3) 0.082(2) Uani 1 1 d . . . . .
F4 F 0.8691(4) 0.5898(4) 0.5414(3) 0.114(3) Uani 1 1 d . . . . .
F5 F 0.9361(3) 0.6342(3) 0.5838(3) 0.075(2) Uani 1 1 d . . . . .
F6 F 0.8577(3) 0.6162(3) 0.6182(3) 0.074(2) Uani 1 1 d . . . . .
F7 F 0.9643(4) 0.5413(4) 0.5266(3) 0.119(3) Uani 1 1 d . . . . .
F8 F 0.9803(3) 0.4685(3) 0.5812(3) 0.078(2) Uani 1 1 d . . . . .
F9 F 1.0102(3) 0.5562(4) 0.5949(4) 0.097(3) Uani 1 1 d . . . . .
F10 F 1.0272(3) 0.4628(4) 0.6985(4) 0.119(4) Uani 1 1 d . . . . .
F11 F 0.9979(4) 0.3862(5) 0.6653(3) 0.119(4) Uani 1 1 d . . . . .
F12 F 1.0532(3) 0.3831(4) 0.7297(3) 0.098(3) Uani 1 1 d . . . . .
F13 F 1.0218(4) 0.4627(4) 0.8015(4) 0.135(4) Uani 1 1 d . . . . .
F14 F 1.0043(3) 0.3796(4) 0.8236(3) 0.092(3) Uani 1 1 d . . . . .
F15 F 0.9440(4) 0.4405(6) 0.8294(3) 0.150(5) Uani 1 1 d . . . . .
F16 F 0.9056(4) 0.3508(3) 0.7016(4) 0.110(3) Uani 1 1 d . . . . .
F17 F 0.8998(3) 0.3499(4) 0.7799(4) 0.120(4) Uani 1 1 d . . . . .
F18 F 0.9688(3) 0.3125(3) 0.7471(4) 0.108(3) Uani 1 1 d . . . . .
F19 F 0.8953(3) 0.6562(3) 0.7276(3) 0.086(2) Uani 1 1 d . . . . .
F20 F 0.9738(4) 0.6646(3) 0.6902(3) 0.104(3) Uani 1 1 d . . . . .
F21 F 0.9525(3) 0.7158(3) 0.7585(3) 0.087(2) Uani 1 1 d . . . . .
F22 F 1.0546(4) 0.5876(5) 0.8077(5) 0.141(5) Uani 1 1 d . . . . .
F23 F 1.0515(4) 0.6723(4) 0.7692(6) 0.182(7) Uani 1 1 d . . . . .
F24 F 1.0467(4) 0.5962(5) 0.7225(6) 0.165(6) Uani 1 1 d . . . . .
F25 F 0.9021(3) 0.6441(4) 0.8261(3) 0.091(2) Uani 1 1 d . . . . .
F26 F 0.9804(4) 0.6718(4) 0.8471(3) 0.125(4) Uani 1 1 d . . . . .
F27 F 0.9633(5) 0.5838(4) 0.8544(3) 0.126(4) Uani 1 1 d . . . . .
F28 F 0.8496(3) 0.5226(3) 0.8257(2) 0.0688(18) Uani 1 1 d . . . . .
F29 F 0.7635(3) 0.5169(3) 0.8322(2) 0.0689(18) Uani 1 1 d . . . . .
F30 F 0.7998(3) 0.5954(3) 0.8101(2) 0.0626(17) Uani 1 1 d . . . . .
F31 F 0.8146(3) 0.4290(3) 0.7804(3) 0.0711(19) Uani 1 1 d . . . . .
F32 F 0.7992(3) 0.4381(3) 0.6997(3) 0.084(2) Uani 1 1 d . . . . .
F33 F 0.7349(3) 0.4484(3) 0.7513(3) 0.078(2) Uani 1 1 d . . . . .
F34 F 0.7106(3) 0.5602(3) 0.7483(3) 0.080(2) Uani 1 1 d . . . . .
F35 F 0.7406(3) 0.5313(4) 0.6762(3) 0.090(2) Uani 1 1 d . . . . .
F36 F 0.7706(3) 0.6091(3) 0.7114(3) 0.076(2) Uani 1 1 d . . . . .
O1 O 0.9280(3) 0.5404(3) 0.6553(2) 0.0441(15) Uani 1 1 d . . . . .
O2 O 0.9285(3) 0.4543(3) 0.7312(3) 0.0522(18) Uani 1 1 d . . . . .
O3 O 0.9528(3) 0.5663(3) 0.7564(3) 0.0528(18) Uani 1 1 d . . . . .
O4 O 0.8458(3) 0.5335(3) 0.7238(3) 0.0513(17) Uani 1 1 d . . . . .
C29 C 0.9170(4) 0.5388(4) 0.6054(3) 0.0365(19) Uani 1 1 d . . . . .
C30 C 0.8750(5) 0.4910(5) 0.5906(5) 0.061(3) Uani 1 1 d . . . . .
C31 C 0.8957(6) 0.5963(6) 0.5867(5) 0.072(4) Uani 1 1 d . . . . .
C32 C 0.9702(5) 0.5255(6) 0.5772(5) 0.072(3) Uani 1 1 d . . . . .
C33 C 0.9630(4) 0.4135(4) 0.7464(3) 0.038(2) Uani 1 1 d . . . . .
C34 C 1.0120(5) 0.4115(7) 0.7117(5) 0.076(4) Uani 1 1 d . . . . .
C35 C 0.9811(5) 0.4217(6) 0.8020(5) 0.071(4) Uani 1 1 d . . . . .
C36 C 0.9352(5) 0.3560(5) 0.7411(5) 0.068(3) Uani 1 1 d . . . . .
C37 C 0.9718(4) 0.6169(4) 0.7710(4) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.9477(6) 0.6661(5) 0.7357(6) 0.072(4) Uani 1 1 d . . . . .
C39 C 1.0318(7) 0.6174(8) 0.7698(10) 0.124(8) Uani 1 1 d . . . . .
C40 C 0.9522(6) 0.6303(7) 0.8255(5) 0.080(4) Uani 1 1 d . . . . .
C41 C 0.7999(3) 0.5225(4) 0.7481(3) 0.0365(19) Uani 1 1 d . . . . .
C42 C 0.8019(4) 0.5397(4) 0.8047(4) 0.046(2) Uani 1 1 d . . . . .
C43 C 0.7863(5) 0.4581(5) 0.7456(4) 0.057(3) Uani 1 1 d . . . . .
C44 C 0.7548(5) 0.5572(5) 0.7204(4) 0.058(3) Uani 1 1 d . . . . .
Al2 Al 0.48258(9) 0.51786(9) 0.80398(8) 0.0220(4) Uani 1 1 d D . . . .
F37 F 0.5256(6) 0.4875(10) 0.9409(4) 0.108(7) Uani 0.696(16) 1 d D . P A 1
F38 F 0.5109(8) 0.4114(10) 0.8938(9) 0.130(10) Uani 0.696(16) 1 d D . P A 1
F39 F 0.5831(6) 0.4163(7) 0.9406(5) 0.076(5) Uani 0.696(16) 1 d D . P A 1
F40 F 0.5685(6) 0.5706(3) 0.8832(4) 0.088(5) Uani 0.696(16) 1 d D . P A 1
F41 F 0.6259(6) 0.5246(6) 0.9299(6) 0.114(6) Uani 0.696(16) 1 d D U P A 1
F42 F 0.6439(6) 0.5401(9) 0.8474(8) 0.120(8) Uani 0.696(16) 1 d D . P A 1
F43 F 0.5936(9) 0.3804(7) 0.8414(9) 0.154(9) Uani 0.696(16) 1 d D . P A 1
F44 F 0.6298(11) 0.4508(13) 0.7979(8) 0.177(15) Uani 0.696(16) 1 d D . P A 1
F45 F 0.6619(5) 0.4279(8) 0.8692(6) 0.101(5) Uani 0.696(16) 1 d D U P A 1
F37A F 0.592(2) 0.5764(18) 0.899(2) 0.22(3) Uiso 0.304(16) 1 d D . P A 2
F38A F 0.5365(13) 0.5209(15) 0.9372(14) 0.097(13) Uiso 0.304(16) 1 d D . P A 2
F39A F 0.6234(16) 0.501(2) 0.936(2) 0.18(3) Uiso 0.304(16) 1 d D . P A 2
F40A F 0.645(2) 0.5252(14) 0.8310(16) 0.104(16) Uiso 0.304(16) 1 d D . P A 2
F41A F 0.6674(13) 0.4550(13) 0.8796(11) 0.076(10) Uiso 0.304(16) 1 d D . P A 2
F42A F 0.6307(18) 0.4385(14) 0.8003(13) 0.064(9) Uiso 0.304(16) 1 d D . P A 2
F43A F 0.5069(12) 0.4154(16) 0.9006(14) 0.050(8) Uiso 0.304(16) 1 d D . P A 2
F44A F 0.5752(11) 0.3753(12) 0.8650(11) 0.070(8) Uiso 0.304(16) 1 d D . P A 2
F45A F 0.586(2) 0.412(3) 0.9345(17) 0.16(3) Uiso 0.304(16) 1 d D . P A 2
F46 F 0.4218(9) 0.4003(5) 0.8099(6) 0.054(5) Uani 0.515(13) 1 d D . P A 1
F47 F 0.4192(17) 0.3336(13) 0.7415(16) 0.154(18) Uani 0.515(13) 1 d D . P A 1
F48 F 0.4969(9) 0.3557(9) 0.7750(12) 0.174(14) Uani 0.515(13) 1 d D U P A 1
F49 F 0.4834(10) 0.4496(10) 0.6491(6) 0.104(7) Uani 0.515(13) 1 d D U P A 1
F50 F 0.4877(8) 0.3679(8) 0.6675(8) 0.102(6) Uiso 0.515(13) 1 d D . P A 1
F51 F 0.5423(6) 0.4190(7) 0.7162(6) 0.069(5) Uiso 0.515(13) 1 d D . P A 1
F52 F 0.3572(9) 0.4260(15) 0.7386(10) 0.106(12) Uani 0.515(13) 1 d D . P A 1
F53 F 0.3898(5) 0.4835(4) 0.6751(5) 0.045(3) Uani 0.515(13) 1 d D . P A 1
F54 F 0.3808(7) 0.4031(7) 0.6674(6) 0.071(5) Uiso 0.515(13) 1 d D . P A 1
F46A F 0.4071(11) 0.3392(9) 0.7511(10) 0.053(5) Uani 0.485(13) 1 d D . P A 2
F47A F 0.4277(17) 0.383(2) 0.8113(10) 0.22(2) Uani 0.485(13) 1 d D . P A 2
F48A F 0.3614(9) 0.4193(15) 0.7622(8) 0.068(6) Uani 0.485(13) 1 d D . P A 2
F49A F 0.4930(6) 0.3495(7) 0.6907(6) 0.068(4) Uiso 0.485(13) 1 d D . P A 2
F50A F 0.5376(6) 0.4325(7) 0.6978(7) 0.072(5) Uiso 0.485(13) 1 d D . P A 2
F51A F 0.5179(8) 0.3712(9) 0.7653(7) 0.085(6) Uiso 0.485(13) 1 d D . P A 2
F52A F 0.3921(12) 0.4870(12) 0.6970(12) 0.150(13) Uiso 0.485(13) 1 d D . P A 2
F53A F 0.3997(7) 0.3933(6) 0.6586(6) 0.063(4) Uiso 0.485(13) 1 d D . P A 2
F54A F 0.4564(8) 0.4569(11) 0.6442(9) 0.089(8) Uiso 0.485(13) 1 d D . P A 2
F55 F 0.4616(2) 0.7016(2) 0.7641(2) 0.0542(14) Uani 1 1 d . . . . .
F56 F 0.5412(3) 0.7154(3) 0.7353(2) 0.0618(16) Uani 1 1 d . . . . .
F57 F 0.5304(3) 0.6841(3) 0.8113(2) 0.074(2) Uani 1 1 d . . . . .
F58 F 0.5736(3) 0.5454(3) 0.7251(3) 0.0708(19) Uani 1 1 d . . . . .
F59 F 0.5857(3) 0.6251(3) 0.6867(3) 0.072(2) Uani 1 1 d . . . . .
F60 F 0.6039(2) 0.6175(3) 0.7680(3) 0.078(2) Uani 1 1 d . . . . .
F61 F 0.4237(2) 0.6119(3) 0.7068(2) 0.0538(15) Uani 1 1 d . . . . .
F62 F 0.4867(3) 0.5699(3) 0.6675(2) 0.0661(18) Uani 1 1 d . . . . .
F63 F 0.4800(3) 0.6613(3) 0.6658(2) 0.0600(16) Uani 1 1 d . . . . .
F64 F 0.4549(5) 0.6249(7) 0.8886(6) 0.075(5) Uani 0.574(11) 1 d D U P B 1
F65 F 0.3827(6) 0.6292(6) 0.9280(6) 0.070(4) Uiso 0.574(11) 1 d D U P B 1
F66 F 0.4384(8) 0.5719(9) 0.9527(7) 0.137(7) Uiso 0.574(11) 1 d D . P B 1
F67 F 0.3091(8) 0.5875(14) 0.8536(13) 0.141(14) Uani 0.574(11) 1 d D . P B 1
F68 F 0.3526(7) 0.5433(9) 0.7928(6) 0.097(7) Uani 0.574(11) 1 d D . P B 1
F69 F 0.3816(6) 0.6289(6) 0.8199(6) 0.075(5) Uani 0.574(11) 1 d D . P B 1
F70 F 0.3964(6) 0.4756(7) 0.9332(6) 0.095(5) Uiso 0.574(11) 1 d D U P B 1
F71 F 0.3230(4) 0.5273(5) 0.9314(4) 0.056(3) Uiso 0.574(11) 1 d D U P B 1
F72 F 0.3358(6) 0.4717(7) 0.8706(8) 0.188(16) Uani 0.574(11) 1 d D . P B 1
F64A F 0.4038(9) 0.6412(7) 0.8443(8) 0.083(7) Uiso 0.426(11) 1 d D . P B 2
F65A F 0.3685(7) 0.6343(7) 0.9128(7) 0.066(5) Uiso 0.426(11) 1 d D . P B 2
F66A F 0.4556(10) 0.6065(12) 0.9125(12) 0.124(13) Uiso 0.426(11) 1 d D . P B 2
F67A F 0.4143(6) 0.5239(7) 0.9566(5) 0.072(5) Uiso 0.426(11) 1 d D . P B 2
F68A F 0.3738(6) 0.4582(5) 0.9091(5) 0.044(3) Uiso 0.426(11) 1 d D . P B 2
F69A F 0.3413(6) 0.5356(7) 0.9490(6) 0.060(4) Uiso 0.426(11) 1 d D . P B 2
F70A F 0.3073(7) 0.5871(10) 0.8485(10) 0.057(7) Uiso 0.426(11) 1 d D . P B 2
F71A F 0.3194(7) 0.4968(8) 0.8315(8) 0.085(6) Uiso 0.426(11) 1 d D . P B 2
F72A F 0.3567(11) 0.5667(11) 0.7889(7) 0.074(8) Uiso 0.426(11) 1 d D . P B 2
O5 O 0.5393(4) 0.4828(4) 0.8261(4) 0.029(2) Uani 0.696(16) 1 d D U P A 1
O5A O 0.5398(10) 0.5052(15) 0.8401(14) 0.058(9) Uani 0.304(16) 1 d D U P A 2
O6 O 0.4580(8) 0.4818(8) 0.7507(8) 0.025(3) Uani 0.515(13) 1 d D U P A 1
O6A O 0.4696(12) 0.4690(12) 0.7594(11) 0.084(9) Uani 0.485(13) 1 d D U P A 2
O7 O 0.4933(3) 0.5853(3) 0.7811(2) 0.0433(15) Uani 1 1 d . . . . .
O8 O 0.4355(2) 0.5219(3) 0.8514(2) 0.0432(15) Uani 1 1 d . . . . .
C73 C 0.5745(7) 0.4738(7) 0.8654(6) 0.035(2) Uani 0.696(16) 1 d D . P A 1
C74 C 0.5468(6) 0.4464(9) 0.9109(6) 0.065(6) Uani 0.696(16) 1 d D . P A 1
C75 C 0.6054(10) 0.5274(10) 0.8822(9) 0.101(8) Uiso 0.696(16) 1 d D . P A 1
C76 C 0.6172(7) 0.4320(12) 0.8415(8) 0.096(8) Uani 0.696(16) 1 d D . P A 1
C73A C 0.5756(14) 0.4783(13) 0.8676(13) 0.035(2) Uani 0.304(16) 1 d D . P A 2
C74A C 0.5787(11) 0.5228(12) 0.9102(11) 0.047(9) Uiso 0.304(16) 1 d D . P A 2
C75A C 0.6312(13) 0.4712(15) 0.8436(12) 0.064(12) Uiso 0.304(16) 1 d D . P A 2
C76A C 0.5602(12) 0.4181(12) 0.8902(12) 0.048(9) Uiso 0.304(16) 1 d D . P A 2
C77 C 0.4505(10) 0.4269(11) 0.7331(10) 0.043(14) Uani 0.515(13) 1 d D . P A 1
C78 C 0.4932(7) 0.4179(9) 0.6907(8) 0.069(6) Uani 0.515(13) 1 d D U P A 1
C79 C 0.4448(9) 0.3740(10) 0.7685(9) 0.107(13) Uani 0.515(13) 1 d D U P A 1
C80 C 0.3951(9) 0.4374(7) 0.7052(8) 0.094(11) Uani 0.515(13) 1 d D . P A 1
C77A C 0.4485(13) 0.4280(12) 0.7272(14) 0.035(12) Uiso 0.485(13) 1 d D . P A 2
C78A C 0.5033(9) 0.3945(10) 0.7220(9) 0.061(7) Uiso 0.485(13) 1 d D . P A 2
C79A C 0.4089(7) 0.3942(7) 0.7641(7) 0.038(4) Uiso 0.485(13) 1 d D . P A 2
C80A C 0.4208(8) 0.4417(8) 0.6784(8) 0.049(5) Uiso 0.485(13) 1 d D . P A 2
C81 C 0.5118(3) 0.6188(4) 0.7437(3) 0.0345(18) Uani 1 1 d . . . . .
C82 C 0.5117(4) 0.6805(4) 0.7642(4) 0.047(2) Uani 1 1 d . . . . .
C83 C 0.5711(4) 0.6019(5) 0.7306(4) 0.055(3) Uani 1 1 d . . . . .
C84 C 0.4752(4) 0.6161(4) 0.6955(3) 0.044(2) Uani 1 1 d . . . . .
C85 C 0.3928(3) 0.5474(3) 0.8719(3) 0.039(2) Uani 1 1 d D . . . .
C86 C 0.4182(7) 0.5927(7) 0.9104(6) 0.101(12) Uani 0.574(11) 1 d D . P B 1
C87 C 0.3575(6) 0.5799(6) 0.8327(6) 0.072(7) Uani 0.574(11) 1 d D . P B 1
C88 C 0.3603(7) 0.5039(7) 0.9025(6) 0.086(8) Uiso 0.574(11) 1 d D . P B 1
C86A C 0.4072(7) 0.6095(6) 0.8861(7) 0.052(7) Uiso 0.426(11) 1 d D . P B 2
C87A C 0.3782(6) 0.5138(6) 0.9206(5) 0.035(5) Uiso 0.426(11) 1 d D . P B 2
C88A C 0.3426(7) 0.5473(8) 0.8347(7) 0.054(7) Uiso 0.426(11) 1 d D . P B 2
C89 C 0.2311(4) 0.7276(5) 0.7288(3) 0.051(3) Uani 1 1 d . . . . .
C90 C 0.2367(4) 0.7851(5) 0.7224(3) 0.051(3) Uani 1 1 d . . . . .
H90 H 0.205753 0.808734 0.720769 0.061 Uiso 1 1 calc R . . . .
C91 C 0.2868(5) 0.8085(5) 0.7183(3) 0.058(3) Uani 1 1 d . . . . .
H91 H 0.290121 0.848147 0.712730 0.070 Uiso 1 1 calc R . . . .
C92 C 0.3325(5) 0.7754(7) 0.7222(4) 0.066(4) Uani 1 1 d . . . . .
H92 H 0.367340 0.791935 0.720428 0.079 Uiso 1 1 calc R . . . .
C93 C 0.3263(5) 0.7184(6) 0.7287(4) 0.068(4) Uani 1 1 d . . . . .
H93 H 0.357459 0.695159 0.731261 0.081 Uiso 1 1 calc R . . . .
C94 C 0.2771(5) 0.6937(5) 0.7315(4) 0.055(3) Uani 1 1 d . . . . .
H94 H 0.274028 0.653700 0.735313 0.066 Uiso 1 1 calc R . . . .
C95 C 0.1772(6) 0.7014(7) 0.7340(5) 0.086(4) Uani 1 1 d . . . . .
H95A H 0.177250 0.676738 0.764123 0.130 Uiso 1 1 calc GR . . . .
H95B H 0.168491 0.678957 0.703418 0.130 Uiso 1 1 calc GR . . . .
H95C H 0.150100 0.731315 0.737898 0.130 Uiso 1 1 calc GR . . . .
C96 C 0.7356(4) 0.7475(4) 0.2943(3) 0.042(2) Uani 1 1 d . . . . .
C97 C 0.7215(5) 0.6925(5) 0.3008(4) 0.055(3) Uani 1 1 d . . . . .
H97 H 0.684327 0.683373 0.302059 0.066 Uiso 1 1 calc R . . . .
C98 C 0.7580(6) 0.6498(5) 0.3055(4) 0.072(4) Uani 1 1 d . . . . .
H98 H 0.746041 0.611818 0.309918 0.086 Uiso 1 1 calc R . . . .
C99 C 0.8118(6) 0.6613(5) 0.3038(4) 0.064(3) Uani 1 1 d . . . . .
H99 H 0.837560 0.631515 0.306369 0.077 Uiso 1 1 calc R . . . .
C100 C 0.8282(5) 0.7171(5) 0.2984(4) 0.056(3) Uani 1 1 d . . . . .
H100 H 0.865526 0.725982 0.298678 0.068 Uiso 1 1 calc R . . . .
C101 C 0.7905(4) 0.7603(4) 0.2927(3) 0.046(2) Uani 1 1 d . . . . .
H101 H 0.801956 0.798292 0.287647 0.055 Uiso 1 1 calc R . . . .
C102 C 0.6949(5) 0.7930(5) 0.2884(4) 0.062(3) Uani 1 1 d . . . . .
H10D H 0.713155 0.829553 0.284195 0.094 Uiso 1 1 calc R . . . .
H10E H 0.672166 0.785290 0.258162 0.094 Uiso 1 1 calc R . . . .
H10F H 0.672584 0.794282 0.318772 0.094 Uiso 1 1 calc R . . . .
C103 C 0.8289(10) 0.5112(8) 0.3643(10) 0.117(7) Uani 1 1 d D . . . .
C104 C 0.8548(8) 0.4873(11) 0.3280(10) 0.139(9) Uani 1 1 d D . . . .
H104 H 0.892307 0.481799 0.334135 0.166 Uiso 1 1 calc R . . . .
C105 C 0.8360(10) 0.4694(13) 0.2834(12) 0.187(13) Uani 1 1 d D . . . .
H105 H 0.860011 0.454419 0.259057 0.224 Uiso 1 1 calc R . . . .
C106 C 0.7821(12) 0.4722(9) 0.2719(11) 0.164(10) Uani 1 1 d D . . . .
H106 H 0.767842 0.459496 0.239931 0.197 Uiso 1 1 calc R . . . .
C107 C 0.7500(8) 0.4939(9) 0.3081(12) 0.146(12) Uani 1 1 d D . . . .
H107 H 0.712225 0.496646 0.302512 0.175 Uiso 1 1 calc R . . . .
C108 C 0.7751(10) 0.5134(8) 0.3564(10) 0.139(9) Uani 1 1 d D . . . .
H108 H 0.752904 0.527700 0.382593 0.166 Uiso 1 1 calc R . . . .
C109 C 0.8602(12) 0.5288(14) 0.4119(9) 0.219(16) Uani 1 1 d . . . . .
H10G H 0.883594 0.497625 0.423170 0.328 Uiso 1 1 calc GR . . . .
H10H H 0.834954 0.538109 0.439011 0.328 Uiso 1 1 calc GR . . . .
H10I H 0.882129 0.562247 0.404356 0.328 Uiso 1 1 calc GR . . . .


_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 P1 2.3487(18) . ?
Au1 P2 2.3455(18) . ?
Br1 B1 1.971(9) . ?
Br2 B2 1.965(8) . ?
P1 C7 1.895(8) . ?
P1 C11 1.894(8) . ?
P1 B1 1.965(9) . ?
P2 C21 1.876(8) . ?
P2 C25 1.889(8) . ?
P2 B2 1.985(9) . ?
N1 C1 1.515(9) . ?
N1 C4 1.503(9) . ?
N1 B1 1.366(11) . ?
N2 C15 1.508(10) . ?
N2 C18 1.485(11) . ?
N2 B2 1.370(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.515(13) . ?
C1 C3 1.521(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.505(12) . ?
C4 C6 1.520(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.536(10) . ?
C7 C9 1.541(11) . ?
C7 C10 1.529(11) . ?
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 C12 1.531(10) . ?
C11 C13 1.558(11) . ?
C11 C14 1.530(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.505(12) . ?
C15 C17 1.531(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.549(18) . ?
C18 C20 1.471(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(11) . ?
C21 C23 1.524(11) . ?
C21 C24 1.547(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.546(11) . ?
C25 C27 1.541(11) . ?
C25 C28 1.533(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Au2 P3 2.3570(18) . ?
Au2 P4 2.3490(18) . ?
Br3 B3 1.971(8) . ?
Br4 B4 1.940(9) . ?
P3 C51 1.878(8) . ?
P3 C55 1.893(8) . ?
P3 B3 1.995(8) . ?
P4 C65 1.883(8) . ?
P4 C69 1.893(8) . ?
P4 B4 2.003(9) . ?
N3 C45 1.510(9) . ?
N3 C48 1.492(9) . ?
N3 B3 1.353(10) . ?
N4 C59 1.510(10) . ?
N4 C62 1.497(10) . ?
N4 B4 1.377(11) . ?
C45 H45 1.0000 . ?
C45 C46 1.532(12) . ?
C45 C47 1.515(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.536(12) . ?
C48 C50 1.518(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.541(10) . ?
C51 C53 1.523(10) . ?
C51 C54 1.548(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.539(12) . ?
C55 C57 1.532(11) . ?
C55 C58 1.542(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.523(13) . ?
C59 C61 1.523(14) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.523(13) . ?
C62 C64 1.490(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.533(12) . ?
C65 C67 1.550(12) . ?
C65 C68 1.534(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.529(11) . ?
C69 C71 1.550(11) . ?
C69 C72 1.525(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Al1 O1 1.707(6) . ?
Al1 O2 1.704(7) . ?
Al1 O3 1.717(7) . ?
Al1 O4 1.731(7) . ?
F1 C30 1.320(13) . ?
F2 C30 1.346(13) . ?
F3 C30 1.381(13) . ?
F4 C31 1.354(14) . ?
F5 C31 1.349(15) . ?
F6 C31 1.349(15) . ?
F7 C32 1.382(15) . ?
F8 C32 1.370(14) . ?
F9 C32 1.306(15) . ?
F10 C34 1.315(16) . ?
F11 C34 1.393(17) . ?
F12 C34 1.301(14) . ?
F13 C35 1.397(17) . ?
F14 C35 1.275(13) . ?
F15 C35 1.260(15) . ?
F16 C36 1.261(14) . ?
F17 C36 1.363(16) . ?
F18 C36 1.330(13) . ?
F19 C38 1.336(14) . ?
F20 C38 1.368(16) . ?
F21 C38 1.318(13) . ?
F22 C39 1.33(3) . ?
F23 C39 1.383(18) . ?
F24 C39 1.39(2) . ?
F25 C40 1.286(16) . ?
F26 C40 1.325(15) . ?
F27 C40 1.357(16) . ?
F28 C42 1.359(11) . ?
F29 C42 1.319(11) . ?
F30 C42 1.320(11) . ?
F31 C43 1.330(14) . ?
F32 C43 1.335(12) . ?
F33 C43 1.308(12) . ?
F34 C44 1.332(13) . ?
F35 C44 1.350(12) . ?
F36 C44 1.306(13) . ?
O1 C29 1.331(10) . ?
O2 C33 1.342(10) . ?
O3 C37 1.337(11) . ?
O4 C41 1.341(10) . ?
C29 C30 1.578(15) . ?
C29 C31 1.531(14) . ?
C29 C32 1.558(15) . ?
C33 C34 1.534(15) . ?
C33 C35 1.525(14) . ?
C33 C36 1.526(14) . ?
C37 C38 1.591(16) . ?
C37 C39 1.490(18) . ?
C37 C40 1.549(17) . ?
C41 C42 1.536(13) . ?
C41 C43 1.555(14) . ?
C41 C44 1.554(14) . ?
Al2 O5 1.722(9) . ?
Al2 O5A 1.718(16) . ?
Al2 O6 1.73(2) . ?
Al2 O6A 1.67(2) . ?
Al2 O7 1.721(6) . ?
Al2 O8 1.724(6) . ?
F37 C74 1.36(3) . ?
F38 C74 1.29(2) . ?
F39 C74 1.376(18) . ?
F40 C75 1.37(3) . ?
F41 C75 1.34(2) . ?
F42 C75 1.37(3) . ?
F43 C76 1.35(3) . ?
F44 C76 1.27(3) . ?
F45 C76 1.32(2) . ?
F37A C74A 1.34(3) . ?
F38A C74A 1.28(3) . ?
F39A C74A 1.39(2) . ?
F40A C75A 1.36(3) . ?
F41A C75A 1.35(3) . ?
F42A C75A 1.37(3) . ?
F43A C76A 1.36(3) . ?
F44A C76A 1.26(3) . ?
F45A C76A 1.32(3) . ?
F46 C79 1.381(18) . ?
F47 C79 1.340(19) . ?
F48 C79 1.372(18) . ?
F49 C78 1.339(17) . ?
F50 C78 1.333(17) . ?
F51 C78 1.379(16) . ?
F52 C80 1.326(18) . ?
F53 C80 1.347(17) . ?
F54 C80 1.322(17) . ?
F46A C79A 1.342(17) . ?
F47A C79A 1.342(18) . ?
F48A C79A 1.320(19) . ?
F49A C78A 1.36(3) . ?
F50A C78A 1.396(17) . ?
F51A C78A 1.306(17) . ?
F52A C80A 1.378(18) . ?
F53A C80A 1.353(16) . ?
F54A C80A 1.318(17) . ?
F55 C82 1.340(11) . ?
F56 C82 1.345(11) . ?
F57 C82 1.309(11) . ?
F58 C83 1.339(12) . ?
F59 C83 1.329(11) . ?
F60 C83 1.315(13) . ?
F61 C84 1.323(11) . ?
F62 C84 1.345(11) . ?
F63 C84 1.325(11) . ?
F64 C86 1.325(16) . ?
F65 C86 1.321(15) . ?
F66 C86 1.302(16) . ?
F67 C87 1.343(17) . ?
F68 C87 1.358(16) . ?
F69 C87 1.346(15) . ?
F70 C88 1.365(16) . ?
F71 C88 1.328(16) . ?
F72 C88 1.274(16) . ?
F64A C86A 1.324(16) . ?
F65A C86A 1.335(17) . ?
F66A C86A 1.377(17) . ?
F67A C87A 1.309(15) . ?
F68A C87A 1.348(15) . ?
F69A C87A 1.299(15) . ?
F70A C88A 1.337(17) . ?
F71A C88A 1.323(16) . ?
F72A C88A 1.338(17) . ?
O5 C73 1.36(2) . ?
O5A C73A 1.30(4) . ?
O6 C77 1.386(17) . ?
O6A C77A 1.378(18) . ?
O7 C81 1.344(9) . ?
O8 C85 1.340(9) . ?
C73 C74 1.53(2) . ?
C73 C75 1.54(3) . ?
C73 C76 1.59(2) . ?
C73A C74A 1.53(3) . ?
C73A C75A 1.54(3) . ?
C73A C76A 1.59(3) . ?
C77 C78 1.563(19) . ?
C77 C79 1.561(19) . ?
C77 C80 1.565(19) . ?
C77A C78A 1.58(4) . ?
C77A C79A 1.60(4) . ?
C77A C80A 1.48(4) . ?
C81 C82 1.550(13) . ?
C81 C83 1.571(13) . ?
C81 C84 1.543(12) . ?
C85 C86 1.590(15) . ?
C85 C87 1.541(15) . ?
C85 C88 1.538(15) . ?
C85 C86A 1.551(15) . ?
C85 C87A 1.548(13) . ?
C85 C88A 1.567(15) . ?
C89 C90 1.373(15) . ?
C89 C94 1.396(14) . ?
C89 C95 1.484(17) . ?
C90 H90 0.9500 . ?
C90 C91 1.365(15) . ?
C91 H91 0.9500 . ?
C91 C92 1.380(16) . ?
C92 H92 0.9500 . ?
C92 C93 1.364(18) . ?
C93 H93 0.9500 . ?
C93 C94 1.357(17) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.352(14) . ?
C96 C101 1.398(13) . ?
C96 C102 1.479(15) . ?
C97 H97 0.9500 . ?
C97 C98 1.359(17) . ?
C98 H98 0.9500 . ?
C98 C99 1.366(18) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(16) . ?
C100 H100 0.9500 . ?
C100 C101 1.388(15) . ?
C101 H101 0.9500 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.29(2) . ?
C103 C108 1.35(2) . ?
C103 C109 1.51(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.32(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.37(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.35(2) . ?
C107 H107 0.9500 . ?
C107 C108 1.47(2) . ?
C108 H108 0.9500 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 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 P1 171.55(6) . . ?
C7 P1 Au1 107.5(2) . . ?
C7 P1 B1 106.3(4) . . ?
C11 P1 Au1 103.8(2) . . ?
C11 P1 C7 113.6(4) . . ?
C11 P1 B1 107.5(4) . . ?
B1 P1 Au1 118.3(3) . . ?
C21 P2 Au1 104.8(3) . . ?
C21 P2 C25 113.6(4) . . ?
C21 P2 B2 106.0(4) . . ?
C25 P2 Au1 105.7(2) . . ?
C25 P2 B2 108.2(4) . . ?
B2 P2 Au1 118.8(2) . . ?
C4 N1 C1 110.9(6) . . ?
B1 N1 C1 126.3(6) . . ?
B1 N1 C4 122.7(6) . . ?
C18 N2 C15 112.7(6) . . ?
B2 N2 C15 125.9(7) . . ?
B2 N2 C18 121.4(7) . . ?
N1 C1 H1 105.7 . . ?
N1 C1 C3 113.1(7) . . ?
C2 C1 N1 112.0(7) . . ?
C2 C1 H1 105.7 . . ?
C2 C1 C3 113.6(7) . . ?
C3 C1 H1 105.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4 106.2 . . ?
N1 C4 C5 111.9(7) . . ?
N1 C4 C6 111.2(7) . . ?
C5 C4 H4 106.2 . . ?
C5 C4 C6 114.4(7) . . ?
C6 C4 H4 106.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 115.6(6) . . ?
C8 C7 C9 110.2(7) . . ?
C9 C7 P1 105.5(5) . . ?
C10 C7 P1 108.0(5) . . ?
C10 C7 C8 108.8(7) . . ?
C10 C7 C9 108.5(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 116.0(5) . . ?
C12 C11 C13 108.4(7) . . ?
C13 C11 P1 108.8(5) . . ?
C14 C11 P1 104.5(5) . . ?
C14 C11 C12 108.5(7) . . ?
C14 C11 C13 110.5(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15 105.3 . . ?
N2 C15 C17 114.0(7) . . ?
C16 C15 N2 112.0(7) . . ?
C16 C15 H15 105.3 . . ?
C16 C15 C17 113.9(8) . . ?
C17 C15 H15 105.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18 106.8 . . ?
N2 C18 C19 110.2(9) . . ?
C19 C18 H18 106.8 . . ?
C20 C18 N2 112.9(12) . . ?
C20 C18 H18 106.8 . . ?
C20 C18 C19 112.9(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 106.5(5) . . ?
C22 C21 C24 107.3(7) . . ?
C23 C21 P2 108.9(5) . . ?
C23 C21 C22 110.0(7) . . ?
C23 C21 C24 108.9(7) . . ?
C24 C21 P2 115.0(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P2 109.0(5) . . ?
C27 C25 P2 116.0(6) . . ?
C27 C25 C26 107.6(7) . . ?
C28 C25 P2 104.6(5) . . ?
C28 C25 C26 108.5(7) . . ?
C28 C25 C27 111.0(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 B1 Br1 113.0(5) . . ?
N1 B1 Br1 119.9(6) . . ?
N1 B1 P1 127.2(6) . . ?
Br2 B2 P2 113.2(4) . . ?
N2 B2 Br2 119.6(6) . . ?
N2 B2 P2 127.2(6) . . ?
P4 Au2 P3 172.30(7) . . ?
C51 P3 Au2 108.8(3) . . ?
C51 P3 C55 114.0(3) . . ?
C51 P3 B3 105.4(3) . . ?
C55 P3 Au2 102.8(2) . . ?
C55 P3 B3 108.4(4) . . ?
B3 P3 Au2 117.8(3) . . ?
C65 P4 Au2 106.2(3) . . ?
C65 P4 C69 114.0(4) . . ?
C65 P4 B4 104.8(4) . . ?
C69 P4 Au2 105.0(2) . . ?
C69 P4 B4 108.7(4) . . ?
B4 P4 Au2 118.4(3) . . ?
C48 N3 C45 112.2(6) . . ?
B3 N3 C45 125.7(6) . . ?
B3 N3 C48 122.0(6) . . ?
C62 N4 C59 111.1(7) . . ?
B4 N4 C59 125.2(7) . . ?
B4 N4 C62 123.6(7) . . ?
N3 C45 H45 105.4 . . ?
N3 C45 C46 112.0(7) . . ?
N3 C45 C47 112.8(6) . . ?
C46 C45 H45 105.4 . . ?
C47 C45 H45 105.4 . . ?
C47 C45 C46 114.8(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 H48 106.8 . . ?
N3 C48 C49 111.5(7) . . ?
N3 C48 C50 111.5(7) . . ?
C49 C48 H48 106.8 . . ?
C50 C48 H48 106.8 . . ?
C50 C48 C49 113.1(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 P3 105.7(5) . . ?
C52 C51 C54 107.3(7) . . ?
C53 C51 P3 116.6(6) . . ?
C53 C51 C52 110.7(6) . . ?
C53 C51 C54 107.8(6) . . ?
C54 C51 P3 108.5(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 P3 105.5(6) . . ?
C56 C55 C58 109.7(7) . . ?
C57 C55 P3 116.5(6) . . ?
C57 C55 C56 107.6(7) . . ?
C57 C55 C58 109.1(7) . . ?
C58 C55 P3 108.3(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N4 C59 H59 105.8 . . ?
N4 C59 C60 113.1(8) . . ?
N4 C59 C61 112.2(8) . . ?
C60 C59 H59 105.8 . . ?
C60 C59 C61 113.4(8) . . ?
C61 C59 H59 105.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N4 C62 H62 105.6 . . ?
N4 C62 C63 112.4(8) . . ?
C63 C62 H62 105.6 . . ?
C64 C62 N4 111.7(8) . . ?
C64 C62 H62 105.6 . . ?
C64 C62 C63 115.2(8) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 P4 106.1(6) . . ?
C66 C65 C67 110.1(8) . . ?
C66 C65 C68 107.6(7) . . ?
C67 C65 P4 109.9(6) . . ?
C68 C65 P4 113.9(6) . . ?
C68 C65 C67 109.2(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 P4 109.1(6) . . ?
C70 C69 C71 106.9(7) . . ?
C71 C69 P4 116.8(6) . . ?
C72 C69 P4 105.1(6) . . ?
C72 C69 C70 109.0(7) . . ?
C72 C69 C71 109.7(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Br3 B3 P3 111.6(4) . . ?
N3 B3 Br3 120.7(6) . . ?
N3 B3 P3 127.6(6) . . ?
Br4 B4 P4 113.9(5) . . ?
N4 B4 Br4 121.1(6) . . ?
N4 B4 P4 125.1(6) . . ?
O1 Al1 O3 108.1(4) . . ?
O1 Al1 O4 106.0(4) . . ?
O2 Al1 O1 112.6(4) . . ?
O2 Al1 O3 108.9(3) . . ?
O2 Al1 O4 108.1(4) . . ?
O3 Al1 O4 113.2(4) . . ?
C29 O1 Al1 152.1(6) . . ?
C33 O2 Al1 151.1(7) . . ?
C37 O3 Al1 152.3(7) . . ?
C41 O4 Al1 150.2(7) . . ?
O1 C29 C30 112.5(8) . . ?
O1 C29 C31 110.7(8) . . ?
O1 C29 C32 108.1(8) . . ?
C31 C29 C30 109.2(9) . . ?
C31 C29 C32 108.5(9) . . ?
C32 C29 C30 107.6(9) . . ?
F1 C30 F2 106.2(9) . . ?
F1 C30 F3 114.9(10) . . ?
F1 C30 C29 111.4(10) . . ?
F2 C30 F3 108.4(10) . . ?
F2 C30 C29 108.6(9) . . ?
F3 C30 C29 107.2(9) . . ?
F4 C31 C29 109.9(10) . . ?
F5 C31 F4 112.1(11) . . ?
F5 C31 C29 110.5(10) . . ?
F6 C31 F4 103.9(11) . . ?
F6 C31 F5 109.5(11) . . ?
F6 C31 C29 110.7(10) . . ?
F7 C32 C29 109.0(10) . . ?
F8 C32 F7 110.7(11) . . ?
F8 C32 C29 108.5(9) . . ?
F9 C32 F7 104.8(11) . . ?
F9 C32 F8 112.3(12) . . ?
F9 C32 C29 111.6(10) . . ?
O2 C33 C34 110.8(8) . . ?
O2 C33 C35 111.6(8) . . ?
O2 C33 C36 108.8(8) . . ?
C35 C33 C34 110.2(10) . . ?
C35 C33 C36 109.0(9) . . ?
C36 C33 C34 106.3(10) . . ?
F10 C34 F11 103.4(11) . . ?
F10 C34 C33 111.3(12) . . ?
F11 C34 C33 109.9(11) . . ?
F12 C34 F10 109.8(12) . . ?
F12 C34 F11 106.2(12) . . ?
F12 C34 C33 115.4(10) . . ?
F13 C35 C33 106.2(11) . . ?
F14 C35 F13 102.8(10) . . ?
F14 C35 C33 116.6(11) . . ?
F15 C35 F13 107.5(13) . . ?
F15 C35 F14 110.4(12) . . ?
F15 C35 C33 112.5(10) . . ?
F16 C36 F17 103.1(12) . . ?
F16 C36 F18 112.1(11) . . ?
F16 C36 C33 114.7(10) . . ?
F17 C36 C33 108.8(11) . . ?
F18 C36 F17 104.1(10) . . ?
F18 C36 C33 113.0(10) . . ?
O3 C37 C38 110.9(8) . . ?
O3 C37 C39 110.5(10) . . ?
O3 C37 C40 109.2(9) . . ?
C39 C37 C38 110.3(13) . . ?
C39 C37 C40 110.5(13) . . ?
C40 C37 C38 105.4(10) . . ?
F19 C38 F20 109.6(11) . . ?
F19 C38 C37 108.6(10) . . ?
F20 C38 C37 107.9(11) . . ?
F21 C38 F19 107.7(11) . . ?
F21 C38 F20 112.2(11) . . ?
F21 C38 C37 110.8(10) . . ?
F22 C39 F23 110.8(17) . . ?
F22 C39 F24 110.7(15) . . ?
F22 C39 C37 113.1(17) . . ?
F23 C39 F24 103.0(17) . . ?
F23 C39 C37 111.2(14) . . ?
F24 C39 C37 107.4(15) . . ?
F25 C40 F26 108.2(13) . . ?
F25 C40 F27 112.5(13) . . ?
F25 C40 C37 112.7(11) . . ?
F26 C40 F27 104.9(11) . . ?
F26 C40 C37 111.7(12) . . ?
F27 C40 C37 106.6(12) . . ?
O4 C41 C42 113.2(8) . . ?
O4 C41 C43 110.8(7) . . ?
O4 C41 C44 106.8(8) . . ?
C42 C41 C43 107.5(8) . . ?
C42 C41 C44 108.6(7) . . ?
C44 C41 C43 109.9(9) . . ?
F28 C42 C41 108.8(8) . . ?
F29 C42 F28 107.0(8) . . ?
F29 C42 F30 108.4(8) . . ?
F29 C42 C41 114.2(8) . . ?
F30 C42 F28 106.7(8) . . ?
F30 C42 C41 111.4(8) . . ?
F31 C43 F32 107.7(9) . . ?
F31 C43 C41 111.3(9) . . ?
F32 C43 C41 109.0(9) . . ?
F33 C43 F31 109.6(10) . . ?
F33 C43 F32 107.0(9) . . ?
F33 C43 C41 112.1(9) . . ?
F34 C44 F35 106.7(10) . . ?
F34 C44 C41 111.5(9) . . ?
F35 C44 C41 109.7(9) . . ?
F36 C44 F34 107.6(10) . . ?
F36 C44 F35 110.1(9) . . ?
F36 C44 C41 111.2(9) . . ?
O5 Al2 O6 107.9(6) . . ?
O5 Al2 O8 110.3(5) . . ?
O5A Al2 O7 102.7(12) . . ?
O5A Al2 O8 100.3(14) . . ?
O6A Al2 O5A 114.4(18) . . ?
O6A Al2 O7 115.1(12) . . ?
O6A Al2 O8 114.7(11) . . ?
O7 Al2 O5 115.4(5) . . ?
O7 Al2 O6 103.1(6) . . ?
O7 Al2 O8 108.1(3) . . ?
O8 Al2 O6 111.9(8) . . ?
C73 O5 Al2 147.3(10) . . ?
C73A O5A Al2 160(3) . . ?
C77 O6 Al2 140.1(15) . . ?
C77A O6A Al2 168(3) . . ?
C81 O7 Al2 148.5(6) . . ?
C85 O8 Al2 150.0(5) . . ?
O5 C73 C74 111.4(13) . . ?
O5 C73 C75 113.6(15) . . ?
O5 C73 C76 102.9(13) . . ?
C74 C73 C75 110.9(15) . . ?
C74 C73 C76 111.0(14) . . ?
C75 C73 C76 106.7(15) . . ?
F37 C74 F39 107.3(15) . . ?
F37 C74 C73 109.4(17) . . ?
F38 C74 F37 112.5(17) . . ?
F38 C74 F39 108.1(18) . . ?
F38 C74 C73 108.6(17) . . ?
F39 C74 C73 111.0(14) . . ?
F40 C75 C73 106.5(17) . . ?
F41 C75 F40 105.1(19) . . ?
F41 C75 F42 112(2) . . ?
F41 C75 C73 113.8(19) . . ?
F42 C75 F40 109.2(19) . . ?
F42 C75 C73 110(2) . . ?
F43 C76 C73 105.4(17) . . ?
F44 C76 F43 115(2) . . ?
F44 C76 F45 108(2) . . ?
F44 C76 C73 108(2) . . ?
F45 C76 F43 107(2) . . ?
F45 C76 C73 113.1(18) . . ?
O5A C73A C74A 95(3) . . ?
O5A C73A C75A 116(3) . . ?
O5A C73A C76A 118(3) . . ?
C74A C73A C75A 110(2) . . ?
C74A C73A C76A 111(2) . . ?
C75A C73A C76A 106(2) . . ?
F37A C74A F39A 105(3) . . ?
F37A C74A C73A 119(4) . . ?
F38A C74A F37A 111(3) . . ?
F38A C74A F39A 112(3) . . ?
F38A C74A C73A 110(3) . . ?
F39A C74A C73A 98(3) . . ?
F40A C75A F42A 109(3) . . ?
F40A C75A C73A 103(3) . . ?
F41A C75A F40A 106(3) . . ?
F41A C75A F42A 114(3) . . ?
F41A C75A C73A 110(3) . . ?
F42A C75A C73A 114(3) . . ?
F43A C76A C73A 111(3) . . ?
F44A C76A F43A 111(2) . . ?
F44A C76A F45A 104(3) . . ?
F44A C76A C73A 116(3) . . ?
F45A C76A F43A 106(3) . . ?
F45A C76A C73A 108(4) . . ?
O6 C77 C78 106(2) . . ?
O6 C77 C79 124(2) . . ?
O6 C77 C80 96.8(19) . . ?
C78 C77 C80 107.0(19) . . ?
C79 C77 C78 112.6(19) . . ?
C79 C77 C80 108.3(18) . . ?
F49 C78 F51 122(2) . . ?
F49 C78 C77 112.8(18) . . ?
F50 C78 F49 96.2(19) . . ?
F50 C78 F51 108.6(17) . . ?
F50 C78 C77 112.3(18) . . ?
F51 C78 C77 105.1(17) . . ?
F46 C79 C77 98.7(18) . . ?
F47 C79 F46 122(3) . . ?
F47 C79 F48 106(3) . . ?
F47 C79 C77 108(2) . . ?
F48 C79 F46 117(3) . . ?
F48 C79 C77 103.1(19) . . ?
F52 C80 F53 119(2) . . ?
F52 C80 C77 107(2) . . ?
F53 C80 C77 118.4(18) . . ?
F54 C80 F52 101(2) . . ?
F54 C80 F53 91.9(16) . . ?
F54 C80 C77 118.3(18) . . ?
O6A C77A C78A 95(2) . . ?
O6A C77A C79A 102(3) . . ?
O6A C77A C80A 123(3) . . ?
C78A C77A C79A 110(2) . . ?
C80A C77A C78A 115(2) . . ?
C80A C77A C79A 110(2) . . ?
F49A C78A F50A 109.6(18) . . ?
F49A C78A C77A 106.9(19) . . ?
F50A C78A C77A 105(2) . . ?
F51A C78A F49A 104(2) . . ?
F51A C78A F50A 120(2) . . ?
F51A C78A C77A 111(2) . . ?
F46A C79A F47A 93(3) . . ?
F46A C79A C77A 110(2) . . ?
F47A C79A C77A 117(2) . . ?
F48A C79A F46A 113(2) . . ?
F48A C79A F47A 115(3) . . ?
F48A C79A C77A 108(2) . . ?
F52A C80A C77A 96(2) . . ?
F53A C80A F52A 126(2) . . ?
F53A C80A C77A 108.6(18) . . ?
F54A C80A F52A 113(2) . . ?
F54A C80A F53A 103.3(19) . . ?
F54A C80A C77A 110(2) . . ?
O7 C81 C82 107.2(7) . . ?
O7 C81 C83 110.2(7) . . ?
O7 C81 C84 111.6(7) . . ?
C82 C81 C83 108.7(8) . . ?
C84 C81 C82 108.5(7) . . ?
C84 C81 C83 110.5(8) . . ?
F55 C82 F56 106.7(8) . . ?
F55 C82 C81 110.8(8) . . ?
F56 C82 C81 112.0(8) . . ?
F57 C82 F55 106.9(9) . . ?
F57 C82 F56 107.6(8) . . ?
F57 C82 C81 112.6(8) . . ?
F58 C83 C81 108.7(8) . . ?
F59 C83 F58 107.6(10) . . ?
F59 C83 C81 110.9(8) . . ?
F60 C83 F58 109.2(9) . . ?
F60 C83 F59 110.7(9) . . ?
F60 C83 C81 109.6(9) . . ?
F61 C84 F62 106.1(8) . . ?
F61 C84 F63 106.9(8) . . ?
F61 C84 C81 112.0(7) . . ?
F62 C84 C81 110.6(8) . . ?
F63 C84 F62 107.9(8) . . ?
F63 C84 C81 113.0(8) . . ?
O8 C85 C86 104.4(9) . . ?
O8 C85 C87 113.6(8) . . ?
O8 C85 C88 109.7(8) . . ?
O8 C85 C86A 109.8(9) . . ?
O8 C85 C87A 107.5(8) . . ?
O8 C85 C88A 112.2(9) . . ?
C87 C85 C86 107.5(8) . . ?
C88 C85 C86 108.8(8) . . ?
C88 C85 C87 112.4(9) . . ?
C86A C85 C88A 109.1(8) . . ?
C87A C85 C86A 110.0(8) . . ?
C87A C85 C88A 108.3(8) . . ?
F64 C86 C85 112.3(11) . . ?
F65 C86 F64 104.2(14) . . ?
F65 C86 C85 113.6(13) . . ?
F66 C86 F64 108.9(17) . . ?
F66 C86 F65 101.4(16) . . ?
F66 C86 C85 115.4(15) . . ?
F67 C87 F68 109(2) . . ?
F67 C87 F69 113(2) . . ?
F67 C87 C85 107.2(17) . . ?
F68 C87 C85 103.7(12) . . ?
F69 C87 F68 112.8(18) . . ?
F69 C87 C85 110.0(11) . . ?
F70 C88 C85 106.7(13) . . ?
F71 C88 F70 108.9(12) . . ?
F71 C88 C85 113.5(13) . . ?
F72 C88 F70 113.2(15) . . ?
F72 C88 F71 106.9(13) . . ?
F72 C88 C85 107.7(13) . . ?
F64A C86A F65A 98.7(17) . . ?
F64A C86A F66A 119(2) . . ?
F64A C86A C85 108.9(13) . . ?
F65A C86A F66A 113(2) . . ?
F65A C86A C85 111.9(13) . . ?
F66A C86A C85 105.5(14) . . ?
F67A C87A F68A 112.9(14) . . ?
F67A C87A C85 109.4(11) . . ?
F68A C87A C85 109.5(10) . . ?
F69A C87A F67A 89.8(14) . . ?
F69A C87A F68A 117.2(14) . . ?
F69A C87A C85 116.6(12) . . ?
F70A C88A F72A 101(2) . . ?
F70A C88A C85 110.4(14) . . ?
F71A C88A F70A 111(2) . . ?
F71A C88A F72A 111.8(19) . . ?
F71A C88A C85 112.4(13) . . ?
F72A C88A C85 109.6(15) . . ?
C90 C89 C94 119.1(11) . . ?
C90 C89 C95 121.1(11) . . ?
C94 C89 C95 119.8(12) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.2(10) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 119.4 . . ?
C90 C91 C92 121.1(12) . . ?
C92 C91 H91 119.4 . . ?
C91 C92 H92 121.0 . . ?
C93 C92 C91 118.0(12) . . ?
C93 C92 H92 121.0 . . ?
C92 C93 H93 118.8 . . ?
C94 C93 C92 122.3(11) . . ?
C94 C93 H93 118.8 . . ?
C89 C94 H94 120.4 . . ?
C93 C94 C89 119.2(11) . . ?
C93 C94 H94 120.4 . . ?
C89 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
C89 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C101 117.7(10) . . ?
C97 C96 C102 122.0(10) . . ?
C101 C96 C102 120.3(9) . . ?
C96 C97 H97 118.4 . . ?
C96 C97 C98 123.2(12) . . ?
C98 C97 H97 118.4 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.1(12) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 H99 120.6 . . ?
C98 C99 C100 118.8(12) . . ?
C100 C99 H99 120.6 . . ?
C99 C100 H100 119.7 . . ?
C99 C100 C101 120.5(11) . . ?
C101 C100 H100 119.7 . . ?
C96 C101 H101 120.2 . . ?
C100 C101 C96 119.7(10) . . ?
C100 C101 H101 120.2 . . ?
C96 C102 H10D 109.5 . . ?
C96 C102 H10E 109.5 . . ?
C96 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C103 C108 114(2) . . ?
C104 C103 C109 118(2) . . ?
C108 C103 C109 127(2) . . ?
C103 C104 H104 115.9 . . ?
C103 C104 C105 128(2) . . ?
C105 C104 H104 115.9 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 121(2) . . ?
C106 C105 H105 119.7 . . ?
C105 C106 H106 121.6 . . ?
C107 C106 C105 117(3) . . ?
C107 C106 H106 121.6 . . ?
C106 C107 H107 120.8 . . ?
C106 C107 C108 118(2) . . ?
C108 C107 H107 120.8 . . ?
C103 C108 C107 121(2) . . ?
C103 C108 H108 119.3 . . ?
C107 C108 H108 119.3 . . ?
C103 C109 H10G 109.5 . . ?
C103 C109 H10H 109.5 . . ?
C103 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_vrf_PLAT201_1d                  
;
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 9 Report
F50 F51 F54 F65 F66 etc.

RESPONSE: We left the atoms isotropic due to hard to model, strong disorder
in the weakly coordinating anion: Al[OC(CF3)3]4 (-). The present study is not
focused on conformation of this anion.
;
_vrf_PLAT213_1d                  
;
PLAT213_ALERT_2_B Atom F38 has ADP max/min Ratio ..... 4.1 prolat etc.

RESPONSE: It is again due to high conformational freedom in the weakly 
coordinating anion: Al[OC(CF3)3]4(-). 
;


# end Validation Reply Form
