# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_mo_jl1384c_0m
_database_code_depnum_ccdc_archive 'CCDC 2222969'
loop_
_audit_author_name
_audit_author_address
'Samuel A. Johnson'
;University of Windsor
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_date             2022-05-20T10:45:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C45  H109  Ni5  P5'
_chemical_formula_sum            'C45 H109 Ni5 P5'
_chemical_formula_weight         1098.72
_chemical_compound_source        synthesized

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4459(13)
_cell_length_b                   12.5600(14)
_cell_length_c                   20.921(2)
_cell_angle_alpha                93.155(4)
_cell_angle_beta                 90.716(4)
_cell_angle_gamma                119.397(4)
_cell_volume                     2842.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9523
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      32.61
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_T_max  0.7471
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.727

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_number            231170
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.748
_diffrn_reflns_theta_max         36.432
_diffrn_reflns_theta_full        36.432
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             27636
_reflns_number_gt                21750
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+9.0937P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         27636
_refine_ls_number_parameters     562
_refine_ls_number_restraints     30
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.38
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

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
Ni1 Ni 0.96832(4) 0.07974(4) 0.24077(2) 0.02584(8) Uani 1 1 d . . . . .
Ni2 Ni 0.83619(3) 0.12545(4) 0.30617(2) 0.02170(7) Uani 1 1 d . . . . .
Ni3 Ni 1.06037(3) 0.24631(3) 0.32018(2) 0.02203(7) Uani 1 1 d . . . . .
Ni4 Ni 1.09525(3) 0.28431(4) 0.20507(2) 0.02560(8) Uani 1 1 d . . . . .
Ni5 Ni 0.86797(3) 0.17432(4) 0.19062(2) 0.02473(8) Uani 1 1 d . . . . .
P1 P 0.99094(8) -0.08321(8) 0.24126(4) 0.02731(15) Uani 1 1 d . . . . .
P2 P 0.68104(6) 0.09202(6) 0.36493(3) 0.01914(12) Uani 1 1 d . . . . .
P3 P 1.17284(7) 0.39211(7) 0.39121(3) 0.02160(12) Uani 1 1 d . . . . .
P4 P 1.24765(7) 0.39918(7) 0.14607(4) 0.02500(14) Uani 1 1 d . . . . .
P5 P 0.74758(7) 0.16283(7) 0.11138(4) 0.02445(14) Uani 1 1 d . . . . .
C1 C 0.9963(4) -0.1416(3) 0.1580(2) 0.0403(8) Uani 1 1 d D . . . .
H1A H 1.06686 -0.071502 0.138546 0.048 Uiso 1 1 calc R U . . .
C2 C 0.8809(5) -0.1656(7) 0.1186(3) 0.0748(18) Uani 1 1 d D . . . .
H2A H 0.893854 -0.17407 0.072894 0.112 Uiso 1 1 calc R U . . .
H2B H 0.86536 -0.09685 0.126701 0.112 Uiso 1 1 calc R U . . .
H2C H 0.809773 -0.24118 0.130984 0.112 Uiso 1 1 calc R U . . .
C3 C 1.0230(6) -0.2474(4) 0.1504(3) 0.0760(19) Uani 1 1 d D . . . .
H3A H 0.952649 -0.321749 0.164581 0.114 Uiso 1 1 calc R U . . .
H3B H 1.097095 -0.227772 0.176576 0.114 Uiso 1 1 calc R U . . .
H3C H 1.036325 -0.26076 0.105338 0.114 Uiso 1 1 calc R U . . .
C4A C 0.8621(4) -0.2290(5) 0.2710(2) 0.0369(10) Uani 0.792(7) 1 d D . P A 1
H4A H 0.802086 -0.271218 0.233662 0.044 Uiso 0.792(7) 1 calc R U P A 1
C5A C 0.8964(10) -0.3228(7) 0.2943(4) 0.058(2) Uani 0.792(7) 1 d D . P A 1
H5A1 H 0.95024 -0.288279 0.333197 0.087 Uiso 0.792(7) 1 calc R U P A 1
H5A2 H 0.939597 -0.34241 0.260896 0.087 Uiso 0.792(7) 1 calc R U P A 1
H5A3 H 0.821105 -0.397576 0.303852 0.087 Uiso 0.792(7) 1 calc R U P A 1
C6A C 0.7929(6) -0.1989(6) 0.3215(3) 0.0579(18) Uani 0.792(7) 1 d D . P A 1
H6A1 H 0.720465 -0.274551 0.332779 0.087 Uiso 0.792(7) 1 calc R U P A 1
H6A2 H 0.7663 -0.143845 0.304687 0.087 Uiso 0.792(7) 1 calc R U P A 1
H6A3 H 0.847311 -0.158721 0.359813 0.087 Uiso 0.792(7) 1 calc R U P A 1
C4B C 0.8903(15) -0.1841(16) 0.3030(10) 0.0369(10) Uani 0.208(7) 1 d D . P A 2
H4B H 0.914138 -0.134762 0.345067 0.044 Uiso 0.208(7) 1 calc R U P A 2
C5B C 0.905(4) -0.297(3) 0.3107(19) 0.058(2) Uani 0.208(7) 1 d D . P A 2
H5B1 H 0.832829 -0.358728 0.331516 0.087 Uiso 0.208(7) 1 calc R U P A 2
H5B2 H 0.979671 -0.273255 0.337186 0.087 Uiso 0.208(7) 1 calc R U P A 2
H5B3 H 0.911276 -0.330386 0.268492 0.087 Uiso 0.208(7) 1 calc R U P A 2
C6B C 0.7585(17) -0.217(2) 0.2849(13) 0.0579(18) Uani 0.208(7) 1 d D . P A 2
H6B1 H 0.733943 -0.262921 0.24295 0.087 Uiso 0.208(7) 1 calc R U P A 2
H6B2 H 0.75315 -0.142119 0.283025 0.087 Uiso 0.208(7) 1 calc R U P A 2
H6B3 H 0.703419 -0.267802 0.317165 0.087 Uiso 0.208(7) 1 calc R U P A 2
C7 C 1.1360(4) -0.0565(4) 0.2820(2) 0.0445(9) Uani 1 1 d . . . . .
H7 H 1.13776 -0.135376 0.28072 0.053 Uiso 1 1 calc R U . . .
C8 C 1.2479(4) 0.0381(5) 0.2480(3) 0.0551(12) Uani 1 1 d . . . . .
H8A H 1.239107 0.110459 0.242283 0.083 Uiso 1 1 calc R U . . .
H8B H 1.252604 0.002348 0.206027 0.083 Uiso 1 1 calc R U . . .
H8C H 1.323395 0.062093 0.273954 0.083 Uiso 1 1 calc R U . . .
C9 C 1.1413(5) -0.0109(6) 0.3520(2) 0.0655(15) Uani 1 1 d . . . . .
H9A H 1.219164 0.005566 0.37308 0.098 Uiso 1 1 calc R U . . .
H9B H 1.071935 -0.073578 0.374017 0.098 Uiso 1 1 calc R U . . .
H9C H 1.136045 0.064562 0.353572 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6896(3) 0.0550(3) 0.44903(13) 0.0253(5) Uani 1 1 d . . . . .
H10 H 0.609454 0.034125 0.468789 0.03 Uiso 1 1 calc R U . . .
C11 C 0.7095(4) -0.0552(4) 0.45094(18) 0.0404(8) Uani 1 1 d . . . . .
H11A H 0.789455 -0.035019 0.433475 0.061 Uiso 1 1 calc R U . . .
H11B H 0.643509 -0.124857 0.42521 0.061 Uiso 1 1 calc R U . . .
H11C H 0.70815 -0.076772 0.495349 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7934(3) 0.1645(4) 0.48864(15) 0.0359(7) Uani 1 1 d . . . . .
H12A H 0.804368 0.13853 0.530416 0.054 Uiso 1 1 calc R U . . .
H12B H 0.771896 0.229502 0.494875 0.054 Uiso 1 1 calc R U . . .
H12C H 0.870391 0.195277 0.465943 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5236(3) -0.0294(3) 0.33359(14) 0.0241(5) Uani 1 1 d . . . . .
H13 H 0.494015 0.01096 0.303579 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5296(3) -0.1319(3) 0.29311(16) 0.0338(7) Uani 1 1 d . . . . .
H14A H 0.543576 -0.184047 0.321385 0.051 Uiso 1 1 calc R U . . .
H14B H 0.597499 -0.095819 0.263908 0.051 Uiso 1 1 calc R U . . .
H14C H 0.451542 -0.18137 0.268205 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4233(3) -0.0869(3) 0.38225(17) 0.0331(7) Uani 1 1 d . . . . .
H15A H 0.34427 -0.143301 0.359612 0.05 Uiso 1 1 calc R U . . .
H15B H 0.415772 -0.022197 0.40672 0.05 Uiso 1 1 calc R U . . .
H15C H 0.445493 -0.131914 0.411573 0.05 Uiso 1 1 calc R U . . .
C16 C 0.6643(3) 0.2313(3) 0.37623(16) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.741964 0.295114 0.399596 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5582(3) 0.2204(3) 0.4171(2) 0.0384(8) Uani 1 1 d . . . . .
H17A H 0.567379 0.301835 0.426427 0.058 Uiso 1 1 calc R U . . .
H17B H 0.560396 0.18503 0.457416 0.058 Uiso 1 1 calc R U . . .
H17C H 0.479232 0.167336 0.39368 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6612(4) 0.2812(4) 0.3120(2) 0.0439(9) Uani 1 1 d . . . . .
H18A H 0.585727 0.222664 0.287193 0.066 Uiso 1 1 calc R U . . .
H18B H 0.733392 0.293385 0.288356 0.066 Uiso 1 1 calc R U . . .
H18C H 0.66246 0.35954 0.319184 0.066 Uiso 1 1 calc R U . . .
C19 C 1.1460(3) 0.3526(3) 0.47600(14) 0.0295(6) Uani 1 1 d . . . . .
H19 H 1.063436 0.344303 0.484398 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1306(4) 0.2266(4) 0.4856(2) 0.0455(9) Uani 1 1 d . . . . .
H20A H 1.211674 0.231501 0.486098 0.068 Uiso 1 1 calc R U . . .
H20B H 1.078008 0.16857 0.450471 0.068 Uiso 1 1 calc R U . . .
H20C H 1.092182 0.198546 0.526446 0.068 Uiso 1 1 calc R U . . .
C21 C 1.2339(4) 0.4483(4) 0.52739(18) 0.0470(10) Uani 1 1 d . . . . .
H21A H 1.20177 0.42364 0.569791 0.071 Uiso 1 1 calc R U . . .
H21B H 1.240907 0.527855 0.520244 0.071 Uiso 1 1 calc R U . . .
H21C H 1.315493 0.454712 0.525092 0.071 Uiso 1 1 calc R U . . .
C22 C 1.3416(3) 0.4641(3) 0.37846(16) 0.0280(6) Uani 1 1 d . . . . .
H22 H 1.349908 0.479131 0.331877 0.034 Uiso 1 1 calc R U . . .
C23 C 1.3866(3) 0.3719(4) 0.3877(2) 0.0417(8) Uani 1 1 d . . . . .
H23A H 1.468966 0.403088 0.370689 0.063 Uiso 1 1 calc R U . . .
H23B H 1.329275 0.293352 0.36475 0.063 Uiso 1 1 calc R U . . .
H23C H 1.390371 0.360337 0.433412 0.063 Uiso 1 1 calc R U . . .
C24 C 1.4306(3) 0.5875(4) 0.4134(2) 0.0417(8) Uani 1 1 d . . . . .
H24A H 1.438779 0.576345 0.458856 0.063 Uiso 1 1 calc R U . . .
H24B H 1.398583 0.644317 0.409225 0.063 Uiso 1 1 calc R U . . .
H24C H 1.511608 0.621127 0.394551 0.063 Uiso 1 1 calc R U . . .
C25 C 1.1454(3) 0.5247(3) 0.38888(18) 0.0316(6) Uani 1 1 d . . . . .
H25 H 1.200016 0.58943 0.422511 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0097(4) 0.4858(4) 0.4013(2) 0.0492(10) Uani 1 1 d . . . . .
H26A H 0.996896 0.556461 0.398467 0.074 Uiso 1 1 calc R U . . .
H26B H 0.990251 0.455474 0.44414 0.074 Uiso 1 1 calc R U . . .
H26C H 0.955707 0.420834 0.36913 0.074 Uiso 1 1 calc R U . . .
C27 C 1.1762(4) 0.5770(4) 0.3233(2) 0.0426(9) Uani 1 1 d . . . . .
H27A H 1.126699 0.512429 0.289902 0.064 Uiso 1 1 calc R U . . .
H27B H 1.264079 0.607995 0.316464 0.064 Uiso 1 1 calc R U . . .
H27C H 1.157503 0.64399 0.321294 0.064 Uiso 1 1 calc R U . . .
C28 C 1.2390(3) 0.5233(3) 0.10570(17) 0.0343(7) Uani 1 1 d . . . . .
H28 H 1.31644 0.569296 0.08223 0.041 Uiso 1 1 calc R U . . .
C29 C 1.2309(5) 0.6123(4) 0.1553(2) 0.0540(11) Uani 1 1 d . . . . .
H29A H 1.231252 0.679831 0.133818 0.081 Uiso 1 1 calc R U . . .
H29B H 1.301933 0.64505 0.185976 0.081 Uiso 1 1 calc R U . . .
H29C H 1.154479 0.569366 0.178164 0.081 Uiso 1 1 calc R U . . .
C30 C 1.1294(4) 0.4730(5) 0.0574(2) 0.0558(12) Uani 1 1 d . . . . .
H30A H 1.054046 0.415985 0.077834 0.084 Uiso 1 1 calc R U . . .
H30B H 1.143623 0.429946 0.020813 0.084 Uiso 1 1 calc R U . . .
H30C H 1.120198 0.540819 0.042416 0.084 Uiso 1 1 calc R U . . .
C31 C 1.4042(3) 0.4860(4) 0.1877(2) 0.0402(8) Uani 1 1 d . . . . .
H31 H 1.391682 0.527964 0.226555 0.048 Uiso 1 1 calc R U . . .
C32 C 1.4451(4) 0.4008(5) 0.2141(2) 0.0528(11) Uani 1 1 d . . . . .
H32A H 1.467039 0.361716 0.17865 0.079 Uiso 1 1 calc R U . . .
H32B H 1.377661 0.33777 0.236946 0.079 Uiso 1 1 calc R U . . .
H32C H 1.517115 0.447905 0.243597 0.079 Uiso 1 1 calc R U . . .
C33 C 1.5093(4) 0.5886(5) 0.1546(3) 0.0731(18) Uani 1 1 d . . . . .
H33A H 1.581453 0.631464 0.18446 0.11 Uiso 1 1 calc R U . . .
H33B H 1.483502 0.646466 0.141104 0.11 Uiso 1 1 calc R U . . .
H33C H 1.530673 0.553971 0.117001 0.11 Uiso 1 1 calc R U . . .
C34 C 1.2531(4) 0.3045(4) 0.07625(18) 0.0406(8) Uani 1 1 d . . . . .
H34 H 1.175045 0.278818 0.050419 0.049 Uiso 1 1 calc R U . . .
C35 C 1.2434(6) 0.1848(4) 0.0959(3) 0.0653(15) Uani 1 1 d . . . . .
H35A H 1.226716 0.129303 0.057751 0.098 Uiso 1 1 calc R U . . .
H35B H 1.176025 0.146398 0.125266 0.098 Uiso 1 1 calc R U . . .
H35C H 1.321226 0.202026 0.117457 0.098 Uiso 1 1 calc R U . . .
C36 C 1.3565(5) 0.3672(5) 0.0293(2) 0.0560(12) Uani 1 1 d . . . . .
H36A H 1.436486 0.392123 0.050925 0.084 Uiso 1 1 calc R U . . .
H36B H 1.355767 0.43954 0.014554 0.084 Uiso 1 1 calc R U . . .
H36C H 1.343279 0.309787 -0.007587 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8117(3) 0.1679(5) 0.03158(17) 0.0496(11) Uani 1 1 d . . . . .
H37 H 0.866406 0.256644 0.024894 0.06 Uiso 1 1 calc R U . . .
C38 C 0.7211(4) 0.1146(5) -0.02721(18) 0.0614(15) Uani 1 1 d . . . . .
H38A H 0.767455 0.129789 -0.066323 0.092 Uiso 1 1 calc R U . . .
H38B H 0.669787 0.153824 -0.028252 0.092 Uiso 1 1 calc R U . . .
H38C H 0.668176 0.026136 -0.024484 0.092 Uiso 1 1 calc R U . . .
C39 C 0.8940(4) 0.1117(6) 0.0302(2) 0.0684(17) Uani 1 1 d . . . . .
H39A H 0.845103 0.02424 0.037123 0.103 Uiso 1 1 calc R U . . .
H39B H 0.959052 0.152386 0.064184 0.103 Uiso 1 1 calc R U . . .
H39C H 0.931572 0.121679 -0.011478 0.103 Uiso 1 1 calc R U . . .
C40 C 0.5895(3) 0.0283(3) 0.10264(15) 0.0303(6) Uani 1 1 d . . . . .
H40 H 0.550211 0.030679 0.061141 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5098(4) 0.0305(5) 0.15692(19) 0.0489(11) Uani 1 1 d . . . . .
H41A H 0.430816 -0.046129 0.15405 0.073 Uiso 1 1 calc R U . . .
H41B H 0.494966 0.099739 0.153425 0.073 Uiso 1 1 calc R U . . .
H41C H 0.552595 0.039384 0.198185 0.073 Uiso 1 1 calc R U . . .
C42 C 0.5953(4) -0.0903(4) 0.1012(2) 0.0455(9) Uani 1 1 d . . . . .
H42A H 0.640121 -0.090688 0.13998 0.068 Uiso 1 1 calc R U . . .
H42B H 0.638273 -0.095963 0.063348 0.068 Uiso 1 1 calc R U . . .
H42C H 0.511373 -0.160339 0.099421 0.068 Uiso 1 1 calc R U . . .
C43A C 0.7067(4) 0.2881(4) 0.1210(2) 0.0343(9) Uani 0.730(7) 1 d D . P B 1
H43A H 0.655033 0.270125 0.159359 0.041 Uiso 0.730(7) 1 calc R U P B 1
C44A C 0.6297(8) 0.2984(11) 0.0660(4) 0.0503(19) Uani 0.730(7) 1 d D . P B 1
H44A H 0.608441 0.361941 0.078291 0.075 Uiso 0.730(7) 1 calc R U P B 1
H44B H 0.553892 0.219667 0.057381 0.075 Uiso 0.730(7) 1 calc R U P B 1
H44C H 0.67774 0.320007 0.027421 0.075 Uiso 0.730(7) 1 calc R U P B 1
C45A C 0.8219(6) 0.4114(5) 0.1378(4) 0.0549(16) Uani 0.730(7) 1 d D . P B 1
H45A H 0.874455 0.43571 0.100816 0.082 Uiso 0.730(7) 1 calc R U P B 1
H45B H 0.867617 0.404442 0.174289 0.082 Uiso 0.730(7) 1 calc R U P B 1
H45C H 0.79775 0.473254 0.14894 0.082 Uiso 0.730(7) 1 calc R U P B 1
C43B C 0.7516(12) 0.3058(12) 0.0914(6) 0.0343(9) Uani 0.270(7) 1 d D . P B 2
H43B H 0.828705 0.353465 0.067935 0.041 Uiso 0.270(7) 1 calc R U P B 2
C44B C 0.644(2) 0.289(3) 0.0479(10) 0.0503(19) Uani 0.270(7) 1 d D . P B 2
H44D H 0.565934 0.242148 0.069181 0.075 Uiso 0.270(7) 1 calc R U P B 2
H44E H 0.64147 0.244649 0.007403 0.075 Uiso 0.270(7) 1 calc R U P B 2
H44F H 0.654289 0.369438 0.039177 0.075 Uiso 0.270(7) 1 calc R U P B 2
C45B C 0.7635(19) 0.3818(16) 0.1530(8) 0.0549(16) Uani 0.270(7) 1 d D . P B 2
H45D H 0.760832 0.455667 0.142703 0.082 Uiso 0.270(7) 1 calc R U P B 2
H45E H 0.842148 0.405346 0.175777 0.082 Uiso 0.270(7) 1 calc R U P B 2
H45F H 0.695216 0.333413 0.180293 0.082 Uiso 0.270(7) 1 calc R U P B 2
H1 H 0.929(5) 0.175(5) 0.354(3) 0.066 Uiso 1 1 d . U . . .
H2 H 1.157(5) 0.293(5) 0.274(3) 0.066 Uiso 1 1 d . U . . .
H3 H 0.993(5) 0.264(5) 0.162(3) 0.066 Uiso 1 1 d . U . . .
H4 H 0.771(5) 0.099(5) 0.242(3) 0.066 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ni1 P1 2.1990(9) . ?
Ni1 Ni5 2.3734(6) . ?
Ni1 Ni3 2.3804(6) . ?
Ni1 Ni2 2.4089(5) . ?
Ni1 Ni4 2.4313(6) . ?
Ni2 P2 2.1763(8) . ?
Ni2 Ni3 2.4387(6) . ?
Ni2 Ni5 2.5151(6) . ?
Ni2 H1 1.39(5) . ?
Ni2 H4 1.50(5) . ?
Ni3 P3 2.1571(8) . ?
Ni3 Ni4 2.4829(6) . ?
Ni3 H1 1.63(5) . ?
Ni3 H2 1.46(5) . ?
Ni4 P4 2.1842(8) . ?
Ni4 Ni5 2.4693(6) . ?
Ni4 H2 1.59(5) . ?
Ni4 H3 1.45(5) . ?
Ni5 P5 2.1710(8) . ?
Ni5 H3 1.55(5) . ?
Ni5 H4 1.59(5) . ?
P1 C7 1.854(4) . ?
P1 C1 1.868(4) . ?
P1 C4B 1.871(16) . ?
P1 C4A 1.892(4) . ?
P2 C10 1.859(3) . ?
P2 C16 1.864(3) . ?
P2 C13 1.876(3) . ?
P3 C19 1.858(3) . ?
P3 C25 1.860(3) . ?
P3 C22 1.864(3) . ?
P4 C34 1.855(4) . ?
P4 C28 1.861(3) . ?
P4 C31 1.873(4) . ?
P5 C43B 1.842(13) . ?
P5 C37 1.850(4) . ?
P5 C40 1.859(3) . ?
P5 C43A 1.878(5) . ?
C1 C3 1.520(5) . ?
C1 C2 1.533(6) . ?
C1 H1A 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4A C6A 1.517(7) . ?
C4A C5A 1.536(7) . ?
C4A H4A 1 . ?
C5A H5A1 0.98 . ?
C5A H5A2 0.98 . ?
C5A H5A3 0.98 . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C4B C6B 1.518(15) . ?
C4B C5B 1.529(15) . ?
C4B H4B 1 . ?
C5B H5B1 0.98 . ?
C5B H5B2 0.98 . ?
C5B H5B3 0.98 . ?
C6B H6B1 0.98 . ?
C6B H6B2 0.98 . ?
C6B H6B3 0.98 . ?
C7 C9 1.531(7) . ?
C7 C8 1.533(6) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.524(5) . ?
C10 C12 1.533(5) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C15 1.531(4) . ?
C13 C14 1.535(4) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C18 1.520(5) . ?
C16 C17 1.535(5) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.523(5) . ?
C19 C21 1.528(5) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C24 1.528(5) . ?
C22 C23 1.533(5) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C27 1.525(5) . ?
C25 C26 1.541(5) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.524(6) . ?
C28 C30 1.527(6) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.518(6) . ?
C31 C33 1.522(6) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.528(6) . ?
C34 C36 1.538(5) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C39 1.502(7) . ?
C37 C38 1.539(5) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C42 1.525(5) . ?
C40 C41 1.525(5) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43A C45A 1.525(7) . ?
C43A C44A 1.538(7) . ?
C43A H43A 1 . ?
C44A H44A 0.98 . ?
C44A H44B 0.98 . ?
C44A H44C 0.98 . ?
C45A H45A 0.98 . ?
C45A H45B 0.98 . ?
C45A H45C 0.98 . ?
C43B C45B 1.522(14) . ?
C43B C44B 1.534(14) . ?
C43B H43B 1 . ?
C44B H44D 0.98 . ?
C44B H44E 0.98 . ?
C44B H44F 0.98 . ?
C45B H45D 0.98 . ?
C45B H45E 0.98 . ?
C45B H45F 0.98 . ?

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 Ni1 Ni5 146.01(3) . . ?
P1 Ni1 Ni3 123.65(3) . . ?
Ni5 Ni1 Ni3 90.21(2) . . ?
P1 Ni1 Ni2 127.24(3) . . ?
Ni5 Ni1 Ni2 63.456(17) . . ?
Ni3 Ni1 Ni2 61.219(17) . . ?
P1 Ni1 Ni4 133.39(3) . . ?
Ni5 Ni1 Ni4 61.840(18) . . ?
Ni3 Ni1 Ni4 62.119(18) . . ?
Ni2 Ni1 Ni4 97.14(2) . . ?
P2 Ni2 Ni1 158.35(3) . . ?
P2 Ni2 Ni3 135.46(3) . . ?
Ni1 Ni2 Ni3 58.813(17) . . ?
P2 Ni2 Ni5 129.63(3) . . ?
Ni1 Ni2 Ni5 57.584(16) . . ?
Ni3 Ni2 Ni5 85.637(17) . . ?
P2 Ni2 H1 98(2) . . ?
Ni1 Ni2 H1 89(2) . . ?
Ni3 Ni2 H1 39(2) . . ?
Ni5 Ni2 H1 125(2) . . ?
P2 Ni2 H4 98(2) . . ?
Ni1 Ni2 H4 79(2) . . ?
Ni3 Ni2 H4 122(2) . . ?
Ni5 Ni2 H4 37(2) . . ?
H1 Ni2 H4 161(3) . . ?
P3 Ni3 Ni1 169.42(3) . . ?
P3 Ni3 Ni2 129.68(3) . . ?
Ni1 Ni3 Ni2 59.968(16) . . ?
P3 Ni3 Ni4 118.76(3) . . ?
Ni1 Ni3 Ni4 59.949(18) . . ?
Ni2 Ni3 Ni4 95.012(18) . . ?
P3 Ni3 H1 102.5(19) . . ?
Ni1 Ni3 H1 84.8(19) . . ?
Ni2 Ni3 H1 32.8(19) . . ?
Ni4 Ni3 H1 127.7(19) . . ?
P3 Ni3 H2 92(2) . . ?
Ni1 Ni3 H2 81(2) . . ?
Ni2 Ni3 H2 132(2) . . ?
Ni4 Ni3 H2 37(2) . . ?
H1 Ni3 H2 164(3) . . ?
P4 Ni4 Ni1 145.76(3) . . ?
P4 Ni4 Ni5 134.83(3) . . ?
Ni1 Ni4 Ni5 57.926(16) . . ?
P4 Ni4 Ni3 137.84(3) . . ?
Ni1 Ni4 Ni3 57.933(16) . . ?
Ni5 Ni4 Ni3 85.687(17) . . ?
P4 Ni4 H2 105.4(19) . . ?
Ni1 Ni4 H2 77.4(19) . . ?
Ni5 Ni4 H2 119.3(19) . . ?
Ni3 Ni4 H2 33.9(19) . . ?
P4 Ni4 H3 99(2) . . ?
Ni1 Ni4 H3 89(2) . . ?
Ni5 Ni4 H3 36(2) . . ?
Ni3 Ni4 H3 120(2) . . ?
H2 Ni4 H3 153(3) . . ?
P5 Ni5 Ni1 146.14(3) . . ?
P5 Ni5 Ni4 131.17(3) . . ?
Ni1 Ni5 Ni4 60.234(18) . . ?
P5 Ni5 Ni2 134.18(3) . . ?
Ni1 Ni5 Ni2 58.961(16) . . ?
Ni4 Ni5 Ni2 93.446(18) . . ?
P5 Ni5 H3 98(2) . . ?
Ni1 Ni5 H3 89(2) . . ?
Ni4 Ni5 H3 33(2) . . ?
Ni2 Ni5 H3 125(2) . . ?
P5 Ni5 H4 101.5(19) . . ?
Ni1 Ni5 H4 78.7(19) . . ?
Ni4 Ni5 H4 127.2(19) . . ?
Ni2 Ni5 H4 34.4(19) . . ?
H3 Ni5 H4 160(3) . . ?
C7 P1 C1 104.50(19) . . ?
C7 P1 C4B 93.9(5) . . ?
C1 P1 C4B 123.2(7) . . ?
C7 P1 C4A 106.8(2) . . ?
C1 P1 C4A 99.0(2) . . ?
C7 P1 Ni1 114.52(15) . . ?
C1 P1 Ni1 111.11(12) . . ?
C4B P1 Ni1 108.6(6) . . ?
C4A P1 Ni1 118.97(15) . . ?
C10 P2 C16 101.94(14) . . ?
C10 P2 C13 104.03(13) . . ?
C16 P2 C13 103.26(14) . . ?
C10 P2 Ni2 117.15(10) . . ?
C16 P2 Ni2 111.24(10) . . ?
C13 P2 Ni2 117.28(9) . . ?
C19 P3 C25 102.81(16) . . ?
C19 P3 C22 108.62(15) . . ?
C25 P3 C22 102.26(15) . . ?
C19 P3 Ni3 115.70(11) . . ?
C25 P3 Ni3 112.55(11) . . ?
C22 P3 Ni3 113.58(11) . . ?
C34 P4 C28 101.24(18) . . ?
C34 P4 C31 109.4(2) . . ?
C28 P4 C31 101.22(17) . . ?
C34 P4 Ni4 109.40(12) . . ?
C28 P4 Ni4 117.93(11) . . ?
C31 P4 Ni4 116.33(13) . . ?
C43B P5 C37 84.6(4) . . ?
C43B P5 C40 112.5(4) . . ?
C37 P5 C40 104.19(16) . . ?
C37 P5 C43A 108.6(2) . . ?
C40 P5 C43A 99.20(19) . . ?
C43B P5 Ni5 117.3(4) . . ?
C37 P5 Ni5 114.15(14) . . ?
C40 P5 Ni5 118.31(10) . . ?
C43A P5 Ni5 111.02(16) . . ?
C3 C1 C2 112.6(4) . . ?
C3 C1 P1 117.4(4) . . ?
C2 C1 P1 109.6(3) . . ?
C3 C1 H1A 105.4 . . ?
C2 C1 H1A 105.4 . . ?
P1 C1 H1A 105.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6A C4A C5A 110.5(5) . . ?
C6A C4A P1 110.2(4) . . ?
C5A C4A P1 117.2(5) . . ?
C6A C4A H4A 106.1 . . ?
C5A C4A H4A 106.1 . . ?
P1 C4A H4A 106.1 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C6B C4B C5B 112.6(18) . . ?
C6B C4B P1 107.2(12) . . ?
C5B C4B P1 113.3(19) . . ?
C6B C4B H4B 107.8 . . ?
C5B C4B H4B 107.8 . . ?
P1 C4B H4B 107.8 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C9 C7 C8 109.9(4) . . ?
C9 C7 P1 109.6(3) . . ?
C8 C7 P1 110.2(3) . . ?
C9 C7 H7 109.1 . . ?
C8 C7 H7 109.1 . . ?
P1 C7 H7 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.6(3) . . ?
C11 C10 P2 110.6(2) . . ?
C12 C10 P2 111.4(2) . . ?
C11 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
P2 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.0(3) . . ?
C15 C13 P2 117.5(2) . . ?
C14 C13 P2 111.4(2) . . ?
C15 C13 H13 106 . . ?
C14 C13 H13 106 . . ?
P2 C13 H13 106 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.2(3) . . ?
C18 C16 P2 110.7(2) . . ?
C17 C16 P2 116.6(2) . . ?
C18 C16 H16 105.9 . . ?
C17 C16 H16 105.9 . . ?
P2 C16 H16 105.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 111.5(3) . . ?
C20 C19 P3 112.1(2) . . ?
C21 C19 P3 117.3(3) . . ?
C20 C19 H19 104.9 . . ?
C21 C19 H19 104.9 . . ?
P3 C19 H19 104.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.2(3) . . ?
C24 C22 P3 119.8(2) . . ?
C23 C22 P3 110.4(2) . . ?
C24 C22 H22 105.1 . . ?
C23 C22 H22 105.1 . . ?
P3 C22 H22 105.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 109.0(3) . . ?
C27 C25 P3 109.5(3) . . ?
C26 C25 P3 110.9(3) . . ?
C27 C25 H25 109.1 . . ?
C26 C25 H25 109.1 . . ?
P3 C25 H25 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.8(4) . . ?
C29 C28 P4 110.1(3) . . ?
C30 C28 P4 112.1(3) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
P4 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.6(4) . . ?
C32 C31 P4 111.8(3) . . ?
C33 C31 P4 119.5(3) . . ?
C32 C31 H31 104.5 . . ?
C33 C31 H31 104.5 . . ?
P4 C31 H31 104.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 111.3(4) . . ?
C35 C34 P4 112.0(3) . . ?
C36 C34 P4 117.9(3) . . ?
C35 C34 H34 104.8 . . ?
C36 C34 H34 104.8 . . ?
P4 C34 H34 104.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.6(4) . . ?
C39 C37 P5 111.6(3) . . ?
C38 C37 P5 118.1(3) . . ?
C39 C37 H37 105.9 . . ?
C38 C37 H37 105.9 . . ?
P5 C37 H37 105.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 109.7(3) . . ?
C42 C40 P5 110.3(2) . . ?
C41 C40 P5 111.3(3) . . ?
C42 C40 H40 108.5 . . ?
C41 C40 H40 108.5 . . ?
P5 C40 H40 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45A C43A C44A 110.5(6) . . ?
C45A C43A P5 110.6(4) . . ?
C44A C43A P5 117.3(5) . . ?
C45A C43A H43A 105.9 . . ?
C44A C43A H43A 105.9 . . ?
P5 C43A H43A 105.9 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C45B C43B C44B 111.1(13) . . ?
C45B C43B P5 109.2(10) . . ?
C44B C43B P5 115.2(16) . . ?
C45B C43B H43B 106.9 . . ?
C44B C43B H43B 106.9 . . ?
P5 C43B H43B 106.9 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?

# start Validation Reply Form
_vrf_PLAT308_mo_jl1384c_0m       
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Ni1 Check 
RESPONSE: Ni(1) is bound to one phosphorus, and has delocalized bonding with the base of
Ni(2)-Ni(5) atoms.
;
_vrf_PLAT910_mo_jl1384c_0m       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Reflections obscured by beamstop.
;
# end Validation Reply Form  
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_jl1425sipr
_database_code_depnum_ccdc_archive 'CCDC 2222970'
loop_
_audit_author_name
_audit_author_address
'Samuel A. Johnson'
;University of Windsor
Canada
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_date             2022-09-15T15:25:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C41 H58 Au N2, F6 Sb'
_chemical_formula_sum            'C41 H58 Au F6 N2 Sb'
_chemical_formula_weight         1011.61
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.9956(14)
_cell_length_b                   10.0410(6)
_cell_length_c                   20.4012(12)
_cell_angle_alpha                90
_cell_angle_beta                 119.072(2)
_cell_angle_gamma                90
_cell_volume                     4117.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      33.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7471
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.815

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_number            104464
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         36.247
_diffrn_reflns_theta_full        36.247
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.998
_reflns_number_total             19841
_reflns_number_gt                17703
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+1.1364P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19841
_refine_ls_number_parameters     496
_refine_ls_number_restraints     29
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 7894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(2)
_refine_diff_density_max         4.055
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

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 0.45046(2) 0.72633(2) 0.98383(2) 0.02081(3) Uani 1 1 d . . . . .
N1 N 0.35975(17) 0.8589(4) 0.83831(18) 0.0230(6) Uani 1 1 d . . . . .
N2 N 0.32119(16) 0.8758(4) 0.91641(18) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.5448(2) 0.6003(5) 1.0445(3) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.5268(2) 0.6446(4) 1.0958(2) 0.0257(7) Uani 1 1 d . . . . .
C3 C 0.5565(2) 0.7641(5) 1.1475(3) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.565067 0.844188 1.124303 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5061(3) 0.7843(5) 1.1762(3) 0.0351(10) Uani 1 1 d . . . . .
H4A H 0.521482 0.849872 1.217542 0.042 Uiso 1 1 calc R U . . .
H4B H 0.461108 0.808071 1.135701 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5105(3) 0.6416(6) 1.2029(3) 0.0373(11) Uani 1 1 d . . . . .
H5 H 0.482065 0.621725 1.226363 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5853(3) 0.6245(6) 1.2556(3) 0.0434(13) Uani 1 1 d . . . . .
H6A H 0.598602 0.529866 1.258828 0.052 Uiso 1 1 calc R U . . .
H6B H 0.598237 0.65756 1.306542 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6172(3) 0.7095(6) 1.2184(3) 0.0391(12) Uani 1 1 d . . . . .
H7A H 0.644221 0.782791 1.251798 0.047 Uiso 1 1 calc R U . . .
H7B H 0.645718 0.654453 1.205101 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4917(3) 0.5634(5) 1.1302(3) 0.0340(10) Uani 1 1 d . . . . .
H8A H 0.508685 0.470926 1.141115 0.041 Uiso 1 1 calc R U . . .
H8B H 0.442969 0.561816 1.096731 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6019(2) 0.6554(6) 1.0357(3) 0.0348(10) Uani 1 1 d . . . . .
H9 H 0.623013 0.737806 1.065298 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6466(3) 0.5305(7) 1.0597(4) 0.0497(15) Uani 1 1 d . . . . .
H10A H 0.686269 0.541037 1.053087 0.06 Uiso 1 1 calc R U . . .
H10B H 0.660135 0.502133 1.111617 0.06 Uiso 1 1 calc R U . . .
C11 C 0.5941(4) 0.4391(7) 1.0008(4) 0.0525(16) Uani 1 1 d . . . . .
H11 H 0.608805 0.344932 1.002184 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5778(4) 0.5147(8) 0.9287(4) 0.0579(18) Uani 1 1 d . . . . .
H12A H 0.532668 0.492596 0.887913 0.069 Uiso 1 1 calc R U . . .
H12B H 0.610617 0.49456 0.911776 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5823(3) 0.6619(7) 0.9527(3) 0.0450(13) Uani 1 1 d . . . . .
H13A H 0.616349 0.71014 0.945521 0.054 Uiso 1 1 calc R U . . .
H13B H 0.53889 0.707242 0.923373 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5354(3) 0.4557(5) 1.0157(3) 0.0389(11) Uani 1 1 d . . . . .
H14A H 0.53808 0.391971 1.054125 0.047 Uiso 1 1 calc R U . . .
H14B H 0.49233 0.444131 0.969294 0.047 Uiso 1 1 calc R U . . .
C15 C 0.37057(18) 0.8281(4) 0.9069(2) 0.0191(6) Uani 1 1 d . . . . .
C16 C 0.2988(2) 0.9373(5) 0.7954(2) 0.0323(9) Uani 1 1 d . . . . .
H16A H 0.267032 0.890469 0.748994 0.039 Uiso 1 1 calc R U . . .
H16B H 0.308907 1.025961 0.782177 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2714(2) 0.9495(5) 0.8503(2) 0.0266(8) Uani 1 1 d . . . . .
H17A H 0.26863 1.043796 0.862684 0.032 Uiso 1 1 calc R U . . .
H17B H 0.226788 0.908211 0.829535 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4057(2) 0.8334(5) 0.8112(2) 0.0235(7) Uani 1 1 d . . . . .
C19 C 0.3962(2) 0.7195(5) 0.7671(3) 0.0265(7) Uani 1 1 d . . . . .
C20 C 0.4414(3) 0.6968(5) 0.7413(3) 0.0333(9) Uani 1 1 d . . . . .
H20 H 0.435947 0.621171 0.710929 0.04 Uiso 1 1 calc R U . . .
C21 C 0.4943(3) 0.7831(5) 0.7594(3) 0.0339(9) Uani 1 1 d . . . . .
H21 H 0.525347 0.764815 0.74237 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5019(2) 0.8951(5) 0.8018(3) 0.0322(9) Uani 1 1 d . . . . .
H22 H 0.537732 0.954261 0.813074 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4576(2) 0.9231(5) 0.8287(2) 0.0267(7) Uani 1 1 d . . . . .
C24 C 0.3405(3) 0.6210(5) 0.7487(3) 0.0332(9) Uani 1 1 d . . . . .
H24 H 0.315671 0.652318 0.774724 0.04 Uiso 1 1 calc R U . . .
C25 C 0.3675(5) 0.4859(8) 0.7789(8) 0.101(4) Uani 1 1 d . . . . .
H25A H 0.392161 0.451928 0.754546 0.152 Uiso 1 1 calc R U . . .
H25B H 0.330609 0.42533 0.768842 0.152 Uiso 1 1 calc R U . . .
H25C H 0.397277 0.491721 0.833139 0.152 Uiso 1 1 calc R U . . .
C26 C 0.2914(5) 0.6196(12) 0.6649(4) 0.087(4) Uani 1 1 d . . . . .
H26A H 0.313466 0.584814 0.63772 0.131 Uiso 1 1 calc R U . . .
H26B H 0.275721 0.710409 0.647862 0.131 Uiso 1 1 calc R U . . .
H26C H 0.253435 0.562645 0.655208 0.131 Uiso 1 1 calc R U . . .
C27 C 0.4693(3) 1.0437(5) 0.8782(3) 0.0341(9) Uani 1 1 d . . . . .
H27 H 0.431553 1.050087 0.88936 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5337(3) 1.0299(7) 0.9524(3) 0.0460(14) Uani 1 1 d . . . . .
H28A H 0.533921 0.944188 0.975557 0.069 Uiso 1 1 calc R U . . .
H28B H 0.536737 1.102406 0.986139 0.069 Uiso 1 1 calc R U . . .
H28C H 0.571731 1.034248 0.943341 0.069 Uiso 1 1 calc R U . . .
C29 C 0.4715(4) 1.1725(7) 0.8399(4) 0.0574(18) Uani 1 1 d . . . . .
H29A H 0.512541 1.175284 0.836528 0.086 Uiso 1 1 calc R U . . .
H29B H 0.470341 1.248821 0.869227 0.086 Uiso 1 1 calc R U . . .
H29C H 0.432999 1.176272 0.789403 0.086 Uiso 1 1 calc R U . . .
C30 C 0.31860(19) 0.8735(4) 0.9856(2) 0.0220(7) Uani 1 1 d . . . . .
C31 C 0.2846(2) 0.7713(5) 0.9983(2) 0.0275(8) Uani 1 1 d . . . . .
C32 C 0.2832(3) 0.7733(6) 1.0661(3) 0.0369(10) Uani 1 1 d . . . . .
H32 H 0.260872 0.704494 1.07698 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3142(3) 0.8749(7) 1.1174(3) 0.0413(13) Uani 1 1 d . . . . .
H33 H 0.313316 0.874021 1.163455 0.05 Uiso 1 1 calc R U . . .
C34 C 0.3461(3) 0.9761(6) 1.1031(3) 0.0364(11) Uani 1 1 d . . . . .
H34 H 0.366672 1.044969 1.139046 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3489(2) 0.9796(5) 1.0362(2) 0.0278(8) Uani 1 1 d . . . . .
C36 C 0.2510(2) 0.6599(5) 0.9416(3) 0.0305(9) Uani 1 1 d . . . . .
H36 H 0.244371 0.692259 0.892089 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1833(3) 0.6240(8) 0.9318(4) 0.0545(16) Uani 1 1 d . . . . .
H37A H 0.16136 0.56079 0.89022 0.082 Uiso 1 1 calc R U . . .
H37B H 0.156146 0.704688 0.920696 0.082 Uiso 1 1 calc R U . . .
H37C H 0.188579 0.583317 0.978007 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2953(3) 0.5378(6) 0.9626(4) 0.0458(14) Uani 1 1 d . . . . .
H38A H 0.337216 0.56087 0.963824 0.069 Uiso 1 1 calc R U . . .
H38B H 0.272742 0.467555 0.925403 0.069 Uiso 1 1 calc R U . . .
H38C H 0.304536 0.506112 1.012186 0.069 Uiso 1 1 calc R U . . .
C39 C 0.3838(3) 1.0938(5) 1.0192(3) 0.0365(11) Uani 1 1 d . . . . .
H39 H 0.37645 1.080789 0.967168 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3539(5) 1.2276(6) 1.0218(6) 0.063(2) Uani 1 1 d . . . . .
H40A H 0.305631 1.225234 0.988514 0.094 Uiso 1 1 calc R U . . .
H40B H 0.373427 1.297818 1.005245 0.094 Uiso 1 1 calc R U . . .
H40C H 0.363329 1.245901 1.073209 0.094 Uiso 1 1 calc R U . . .
C41 C 0.4583(3) 1.0924(6) 1.0723(4) 0.0460(13) Uani 1 1 d . . . . .
H41A H 0.466742 1.091524 1.124272 0.069 Uiso 1 1 calc R U . . .
H41B H 0.478448 1.172039 1.063975 0.069 Uiso 1 1 calc R U . . .
H41C H 0.477799 1.012668 1.063035 0.069 Uiso 1 1 calc R U . . .
Sb1 Sb 0.67121(9) 1.16767(17) 1.23282(9) 0.0332(2) Uani 0.722(9) 1 d D . P A 1
F1 F 0.7289(5) 1.0218(8) 1.2765(6) 0.0734(18) Uani 0.722(9) 1 d D . P A 1
F2 F 0.6059(3) 1.0657(6) 1.2381(5) 0.0723(18) Uani 0.722(9) 1 d D . P A 1
F3 F 0.6473(5) 1.1011(9) 1.1391(4) 0.096(3) Uani 0.722(9) 1 d D . P A 1
F4 F 0.6114(4) 1.3061(8) 1.1904(5) 0.0734(18) Uani 0.722(9) 1 d D . P A 1
F5 F 0.7376(4) 1.2671(6) 1.2298(6) 0.0723(18) Uani 0.722(9) 1 d D . P A 1
F6 F 0.6962(7) 1.2399(11) 1.3254(5) 0.096(3) Uani 0.722(9) 1 d D . P A 1
Sb1B Sb 0.6828(2) 1.1953(7) 1.2376(3) 0.0430(8) Uani 0.278(9) 1 d D . P A 2
F1B F 0.7107(14) 1.019(2) 1.2592(17) 0.096(7) Uani 0.278(9) 1 d D . P A 2
F2B F 0.5953(8) 1.139(3) 1.1775(17) 0.132(11) Uani 0.278(9) 1 d D . P A 2
F3B F 0.7035(18) 1.186(3) 1.1644(14) 0.137(12) Uani 0.278(9) 1 d D . P A 2
F4B F 0.6539(13) 1.3700(18) 1.2131(13) 0.096(7) Uani 0.278(9) 1 d D . P A 2
F5B F 0.7684(10) 1.247(2) 1.3059(19) 0.132(11) Uani 0.278(9) 1 d D . P A 2
F6B F 0.6693(19) 1.208(3) 1.3213(14) 0.137(12) Uani 0.278(9) 1 d D . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C15 2.020(4) . ?
Au1 C2 2.254(4) . ?
Au1 C1 2.287(4) . ?
N1 C15 1.333(5) . ?
N1 C18 1.434(5) . ?
N1 C16 1.469(5) . ?
N2 C15 1.331(5) . ?
N2 C30 1.442(5) . ?
N2 C17 1.476(5) . ?
C1 C2 1.374(7) . ?
C1 C9 1.513(7) . ?
C1 C14 1.541(7) . ?
C2 C3 1.523(7) . ?
C2 C8 1.534(7) . ?
C3 C7 1.543(7) . ?
C3 C4 1.544(8) . ?
C3 H3 1 . ?
C4 C5 1.518(8) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.532(9) . ?
C5 C8 1.544(8) . ?
C5 H5 1 . ?
C6 C7 1.544(9) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C13 1.529(8) . ?
C9 C10 1.544(8) . ?
C9 H9 1 . ?
C10 C11 1.528(10) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C14 1.530(9) . ?
C11 C12 1.532(10) . ?
C11 H11 1 . ?
C12 C13 1.545(11) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C16 C17 1.533(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C23 1.396(6) . ?
C18 C19 1.405(7) . ?
C19 C20 1.392(7) . ?
C19 C24 1.514(7) . ?
C20 C21 1.390(8) . ?
C20 H20 0.95 . ?
C21 C22 1.378(8) . ?
C21 H21 0.95 . ?
C22 C23 1.400(7) . ?
C22 H22 0.95 . ?
C23 C27 1.514(7) . ?
C24 C25 1.495(10) . ?
C24 C26 1.524(9) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C28 1.525(8) . ?
C27 C29 1.525(8) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.389(6) . ?
C30 C35 1.409(6) . ?
C31 C32 1.399(7) . ?
C31 C36 1.522(7) . ?
C32 C33 1.386(9) . ?
C32 H32 0.95 . ?
C33 C34 1.365(9) . ?
C33 H33 0.95 . ?
C34 C35 1.398(7) . ?
C34 H34 0.95 . ?
C35 C39 1.532(8) . ?
C36 C38 1.516(8) . ?
C36 C37 1.514(8) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C41 1.519(8) . ?
C39 C40 1.522(8) . ?
C39 H39 1 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
Sb1 F6 1.835(7) . ?
Sb1 F3 1.840(6) . ?
Sb1 F4 1.848(5) . ?
Sb1 F5 1.851(6) . ?
Sb1 F2 1.863(5) . ?
Sb1 F1 1.885(6) . ?
Sb1B F3B 1.777(14) . ?
Sb1B F5B 1.849(18) . ?
Sb1B F1B 1.860(17) . ?
Sb1B F4B 1.856(16) . ?
Sb1B F2B 1.864(16) . ?
Sb1B F6B 1.884(15) . ?

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
C15 Au1 C2 159.78(16) . . ?
C15 Au1 C1 164.97(16) . . ?
C2 Au1 C1 35.22(17) . . ?
C15 N1 C18 124.6(3) . . ?
C15 N1 C16 112.8(3) . . ?
C18 N1 C16 122.3(3) . . ?
C15 N2 C30 125.6(3) . . ?
C15 N2 C17 112.7(3) . . ?
C30 N2 C17 121.3(3) . . ?
C2 C1 C9 124.8(4) . . ?
C2 C1 C14 123.8(5) . . ?
C9 C1 C14 105.6(4) . . ?
C2 C1 Au1 71.1(2) . . ?
C9 C1 Au1 112.5(3) . . ?
C14 C1 Au1 113.3(3) . . ?
C1 C2 C3 125.7(4) . . ?
C1 C2 C8 126.6(4) . . ?
C3 C2 C8 105.1(4) . . ?
C1 C2 Au1 73.7(2) . . ?
C3 C2 Au1 106.3(3) . . ?
C8 C2 Au1 109.5(3) . . ?
C2 C3 C7 105.4(4) . . ?
C2 C3 C4 101.5(4) . . ?
C7 C3 C4 101.3(4) . . ?
C2 C3 H3 115.6 . . ?
C7 C3 H3 115.6 . . ?
C4 C3 H3 115.6 . . ?
C5 C4 C3 94.7(4) . . ?
C5 C4 H4A 112.8 . . ?
C3 C4 H4A 112.8 . . ?
C5 C4 H4B 112.8 . . ?
C3 C4 H4B 112.8 . . ?
H4A C4 H4B 110.3 . . ?
C4 C5 C6 102.3(5) . . ?
C4 C5 C8 101.3(4) . . ?
C6 C5 C8 108.1(5) . . ?
C4 C5 H5 114.5 . . ?
C6 C5 H5 114.5 . . ?
C8 C5 H5 114.5 . . ?
C5 C6 C7 103.5(4) . . ?
C5 C6 H6A 111.1 . . ?
C7 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
C7 C6 H6B 111.1 . . ?
H6A C6 H6B 109 . . ?
C3 C7 C6 103.1(5) . . ?
C3 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C3 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C2 C8 C5 101.9(4) . . ?
C2 C8 H8A 111.4 . . ?
C5 C8 H8A 111.4 . . ?
C2 C8 H8B 111.4 . . ?
C5 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C1 C9 C13 109.9(4) . . ?
C1 C9 C10 98.6(5) . . ?
C13 C9 C10 100.2(5) . . ?
C1 C9 H9 115.3 . . ?
C13 C9 H9 115.3 . . ?
C10 C9 H9 115.3 . . ?
C11 C10 C9 95.1(4) . . ?
C11 C10 H10A 112.7 . . ?
C9 C10 H10A 112.7 . . ?
C11 C10 H10B 112.7 . . ?
C9 C10 H10B 112.7 . . ?
H10A C10 H10B 110.2 . . ?
C10 C11 C14 102.4(5) . . ?
C10 C11 C12 100.8(6) . . ?
C14 C11 C12 108.1(5) . . ?
C10 C11 H11 114.7 . . ?
C14 C11 H11 114.7 . . ?
C12 C11 H11 114.7 . . ?
C11 C12 C13 102.8(5) . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C9 C13 C12 104.4(5) . . ?
C9 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
C9 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C11 C14 C1 101.8(5) . . ?
C11 C14 H14A 111.4 . . ?
C1 C14 H14A 111.4 . . ?
C11 C14 H14B 111.4 . . ?
C1 C14 H14B 111.4 . . ?
H14A C14 H14B 109.3 . . ?
N2 C15 N1 109.4(3) . . ?
N2 C15 Au1 125.9(3) . . ?
N1 C15 Au1 124.6(3) . . ?
N1 C16 C17 102.7(3) . . ?
N1 C16 H16A 111.2 . . ?
C17 C16 H16A 111.2 . . ?
N1 C16 H16B 111.2 . . ?
C17 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
N2 C17 C16 102.4(3) . . ?
N2 C17 H17A 111.3 . . ?
C16 C17 H17A 111.3 . . ?
N2 C17 H17B 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C23 C18 C19 122.5(4) . . ?
C23 C18 N1 118.9(4) . . ?
C19 C18 N1 118.5(4) . . ?
C20 C19 C18 117.5(4) . . ?
C20 C19 C24 119.8(4) . . ?
C18 C19 C24 122.7(4) . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 117.6(4) . . ?
C18 C23 C27 122.7(4) . . ?
C22 C23 C27 119.7(4) . . ?
C25 C24 C19 111.0(5) . . ?
C25 C24 C26 112.7(8) . . ?
C19 C24 C26 111.1(5) . . ?
C25 C24 H24 107.2 . . ?
C19 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.2(5) . . ?
C23 C27 C29 112.1(4) . . ?
C28 C27 C29 109.1(5) . . ?
C23 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 123.0(4) . . ?
C31 C30 N2 119.3(4) . . ?
C35 C30 N2 117.6(4) . . ?
C30 C31 C32 117.3(5) . . ?
C30 C31 C36 121.7(4) . . ?
C32 C31 C36 121.0(5) . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 117.1(5) . . ?
C34 C35 C39 121.1(4) . . ?
C30 C35 C39 121.8(4) . . ?
C38 C36 C37 110.6(5) . . ?
C38 C36 C31 110.9(4) . . ?
C37 C36 C31 112.6(5) . . ?
C38 C36 H36 107.5 . . ?
C37 C36 H36 107.5 . . ?
C31 C36 H36 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 110.8(5) . . ?
C41 C39 C35 111.4(5) . . ?
C40 C39 C35 111.0(6) . . ?
C41 C39 H39 107.8 . . ?
C40 C39 H39 107.8 . . ?
C35 C39 H39 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F6 Sb1 F3 177.8(5) . . ?
F6 Sb1 F4 88.5(5) . . ?
F3 Sb1 F4 90.5(4) . . ?
F6 Sb1 F5 88.3(5) . . ?
F3 Sb1 F5 89.8(5) . . ?
F4 Sb1 F5 91.0(4) . . ?
F6 Sb1 F2 90.9(5) . . ?
F3 Sb1 F2 91.0(4) . . ?
F4 Sb1 F2 90.2(4) . . ?
F5 Sb1 F2 178.6(4) . . ?
F6 Sb1 F1 91.4(5) . . ?
F3 Sb1 F1 89.7(5) . . ?
F4 Sb1 F1 177.2(5) . . ?
F5 Sb1 F1 91.8(4) . . ?
F2 Sb1 F1 87.0(4) . . ?
F3B Sb1B F5B 91.5(16) . . ?
F3B Sb1B F1B 86.8(12) . . ?
F5B Sb1B F1B 88.2(11) . . ?
F3B Sb1B F4B 91.9(11) . . ?
F5B Sb1B F4B 92.9(11) . . ?
F1B Sb1B F4B 178.4(12) . . ?
F3B Sb1B F2B 94.4(15) . . ?
F5B Sb1B F2B 173.8(16) . . ?
F1B Sb1B F2B 90.3(12) . . ?
F4B Sb1B F2B 88.8(11) . . ?
F3B Sb1B F6B 174.7(17) . . ?
F5B Sb1B F6B 83.2(15) . . ?
F1B Sb1B F6B 92.3(12) . . ?
F4B Sb1B F6B 89.1(10) . . ?
F2B Sb1B F6B 90.9(15) . . ?
# start Validation Reply Form
_vrf_PLAT971_jl1425sipr          
;
PROBLEM: Check Calcd Resid. Dens.  0.70Ang From Au1             4.09 eA-3  
RESPONSE: All the largest Q peaks encircle the Au1 atom, and are not indicative of
any obvious disorder or error
;
_vrf_PLAT973_jl1425sipr          
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.28 eA-3  
RESPONSE: the residual density on Au does not appear to be indicative of
any disorder or error in assignment
;
_vrf_PLAT094_jl1425sipr          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.82 Report
RESPONSE: The large residual densities are all within 1 Angstrom of Au, and
do not seem to be associated with any unassigned atom.
;

# end Validation Reply Form 





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# END of CIF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
