# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_4bNa
_database_code_depnum_ccdc_archive 'CCDC 1943648'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston 
United States of America
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H45 F12 Na Ni O11 P2 Sb2'
_chemical_formula_weight         1256.85

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'
O O 0.0106 0.0060 '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'
Na Na 0.0362 0.0249 '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'
Sb Sb -0.5866 1.5461 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   40.567(3)
_cell_length_b                   9.3711(7)
_cell_length_c                   29.875(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.9500(10)
_cell_angle_gamma                90
_cell_volume                     9636.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             4976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.673
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28627
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.183
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10926
_reflns_number_gt                8586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+79.5237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10926
_refine_ls_number_parameters     582
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60837(14) 0.5025(5) 0.4662(2) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.58674(17) 0.4782(7) 0.4118(2) 0.0335(12) Uani 1 1 d . . . . .
H2 H 0.592502 0.530984 0.389666 0.040 Uiso 1 1 calc R U . . .
C3 C 0.55705(19) 0.3784(8) 0.3897(3) 0.0439(15) Uani 1 1 d . . . . .
H3 H 0.542368 0.365286 0.352529 0.053 Uiso 1 1 calc R U . . .
C4 C 0.54860(19) 0.2983(7) 0.4208(3) 0.0422(15) Uani 1 1 d . . . . .
H4 H 0.528722 0.228027 0.405393 0.051 Uiso 1 1 calc R U . . .
C5 C 0.56950(17) 0.3208(7) 0.4755(3) 0.0384(13) Uani 1 1 d . . . . .
H5 H 0.563795 0.265808 0.497337 0.046 Uiso 1 1 calc R U . . .
C6 C 0.59890(16) 0.4249(6) 0.4980(2) 0.0310(11) Uani 1 1 d . . . . .
C7 C 0.64828(15) 0.7191(5) 0.4406(2) 0.0246(10) Uani 1 1 d . . . . .
C8 C 0.67804(16) 0.7222(6) 0.4301(2) 0.0293(11) Uani 1 1 d . . . . .
C9 C 0.6751(2) 0.8115(8) 0.3904(3) 0.0474(16) Uani 1 1 d . . . . .
H9 H 0.695424 0.814190 0.383393 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6425(3) 0.8954(8) 0.3616(3) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.640301 0.953674 0.334130 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6133(2) 0.8971(8) 0.3713(3) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.591258 0.956795 0.351256 0.070 Uiso 1 1 calc R U . . .
C12 C 0.61605(18) 0.8098(6) 0.4111(2) 0.0380(13) Uani 1 1 d . . . . .
C13 C 0.5553(3) 0.8894(11) 0.3967(4) 0.086(3) Uani 1 1 d . . . . .
H13A H 0.539415 0.855939 0.360189 0.129 Uiso 1 1 calc R U . . .
H13B H 0.562950 0.988734 0.397078 0.129 Uiso 1 1 calc R U . . .
H13C H 0.540121 0.883221 0.413571 0.129 Uiso 1 1 calc R U . . .
C14 C 0.7376(2) 0.6210(8) 0.4454(3) 0.0481(17) Uani 1 1 d . . . . .
H14A H 0.725186 0.574875 0.410716 0.072 Uiso 1 1 calc R U . . .
H14B H 0.758995 0.561133 0.471527 0.072 Uiso 1 1 calc R U . . .
H14C H 0.747795 0.714318 0.443627 0.072 Uiso 1 1 calc R U . . .
C15 C 0.69084(15) 0.5049(6) 0.5265(2) 0.0313(12) Uani 1 1 d . . . . .
C16 C 0.69119(18) 0.3828(6) 0.4985(3) 0.0385(14) Uani 1 1 d . . . . .
C17 C 0.7205(2) 0.2808(9) 0.5242(3) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.720318 0.197368 0.505984 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7489(2) 0.3012(10) 0.5748(4) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.768910 0.231678 0.591258 0.079 Uiso 1 1 calc R U . . .
C19 C 0.75051(18) 0.4182(10) 0.6040(3) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.771075 0.429553 0.639690 0.065 Uiso 1 1 calc R U . . .
C20 C 0.72014(17) 0.5217(8) 0.5787(2) 0.0400(14) Uani 1 1 d . . . . .
C21 C 0.6556(3) 0.2397(8) 0.4214(4) 0.070(2) Uani 1 1 d . . . . .
H21A H 0.676128 0.215463 0.414665 0.105 Uiso 1 1 calc R U . . .
H21B H 0.630620 0.244943 0.387849 0.105 Uiso 1 1 calc R U . . .
H21C H 0.654370 0.166160 0.443773 0.105 Uiso 1 1 calc R U . . .
C22 C 0.7458(2) 0.6599(11) 0.6580(3) 0.069(3) Uani 1 1 d . . . . .
H22A H 0.771668 0.675065 0.663548 0.103 Uiso 1 1 calc R U . . .
H22B H 0.746200 0.573934 0.676903 0.103 Uiso 1 1 calc R U . . .
H22C H 0.738712 0.742475 0.671181 0.103 Uiso 1 1 calc R U . . .
C23 C 0.55271(19) 0.4981(9) 0.5579(3) 0.0506(18) Uani 1 1 d . . . . .
C24 C 0.5560(2) 0.6156(9) 0.5925(3) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.578208 0.677686 0.600350 0.071 Uiso 1 1 calc R U . . .
H24B H 0.532063 0.674007 0.574814 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5666(2) 0.6672(8) 0.6760(3) 0.058(2) Uani 1 1 d . . . . .
H25A H 0.545029 0.736585 0.658105 0.070 Uiso 1 1 calc R U . . .
H25B H 0.591341 0.718360 0.688379 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5669(2) 0.6019(10) 0.7216(3) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.571434 0.676398 0.747715 0.072 Uiso 1 1 calc R U . . .
H26B H 0.541544 0.556288 0.709466 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6044(3) 0.4481(13) 0.7943(3) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.580846 0.403602 0.789437 0.118 Uiso 1 1 calc R U . . .
H27B H 0.612047 0.528189 0.818918 0.118 Uiso 1 1 calc R U . . .
H27C H 0.625395 0.377579 0.808482 0.118 Uiso 1 1 calc R U . . .
C28 C 0.6838(2) 0.3445(9) 0.6494(3) 0.0517(18) Uani 1 1 d . . . . .
C29 C 0.68521(16) 0.2203(7) 0.6790(3) 0.0391(14) Uani 1 1 d . . . . .
H29A H 0.689204 0.134086 0.663211 0.047 Uiso 1 1 calc R U . . .
H29B H 0.707506 0.228635 0.715741 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6535(2) 0.0944(7) 0.7140(2) 0.0430(15) Uani 1 1 d . . . . .
H30A H 0.669060 0.127446 0.751032 0.052 Uiso 1 1 calc R U . . .
H30B H 0.666319 0.009179 0.710242 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6127(3) 0.0581(8) 0.6993(3) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.597171 0.026031 0.662143 0.068 Uiso 1 1 calc R U . . .
H31B H 0.613309 -0.020331 0.721999 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5578(3) 0.1521(13) 0.6956(5) 0.094(4) Uani 1 1 d . . . . .
H32A H 0.540932 0.120600 0.658949 0.141 Uiso 1 1 calc R U . . .
H32B H 0.547329 0.239860 0.701172 0.141 Uiso 1 1 calc R U . . .
H32C H 0.558974 0.077546 0.719400 0.141 Uiso 1 1 calc R U . . .
C33 C 0.6657(2) 0.9410(8) 0.5404(4) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.693064 0.970458 0.564036 0.069 Uiso 1 1 calc R U . A 1
H33B H 0.655008 0.963017 0.502745 0.069 Uiso 1 1 calc R U . A 1
C34 C 0.6408(3) 0.9620(10) 0.5591(5) 0.081(3) Uani 1 1 d . . . . .
H34 H 0.617852 1.017481 0.539517 0.097 Uiso 1 1 calc R U . B 1
C35 C 0.6505(3) 0.8992(11) 0.6075(4) 0.085(4) Uani 1 1 d . . . . .
H35A H 0.629467 0.892393 0.614935 0.102 Uiso 1 1 calc R U . C 1
H35B H 0.676127 0.924119 0.638729 0.102 Uiso 1 1 calc R U . C 1
O2 O 0.58988(12) 0.4169(5) 0.58166(16) 0.0427(11) Uani 1 1 d . . . . .
O3 O 0.56184(13) 0.5570(5) 0.64068(17) 0.0427(10) Uani 1 1 d . . . . .
O4 O 0.59693(13) 0.4986(6) 0.74496(17) 0.0467(11) Uani 1 1 d . . . . .
Ni1 Ni 0.64997(4) 0.7515(2) 0.55656(7) 0.0284(3) Uani 0.780(4) 1 d . U P D 1
O5 O 0.65242(14) 0.3232(6) 0.59474(18) 0.0277(10) Uani 0.780(4) 1 d . . P D 1
P2 P 0.62106(5) 0.4459(3) 0.56636(7) 0.0247(5) Uani 0.780(4) 1 d . U P D 1
O1 O 0.63638(17) 0.5935(6) 0.5837(2) 0.0354(13) Uani 0.780(4) 1 d . U P D 1
NiA Ni 0.64122(18) 0.8027(6) 0.5434(2) 0.0270(10) Uani 0.220(4) 1 d . U P D 2
O5A O 0.6212(5) 0.666(2) 0.5721(7) 0.0277(10) Uani 0.220(4) 1 d . U P D 2
P2A P 0.6169(2) 0.5150(11) 0.5680(3) 0.0247(5) Uani 0.220(4) 1 d . U P D 2
O1A O 0.6579(5) 0.439(2) 0.6103(8) 0.038(5) Uani 0.220(4) 1 d . . P D 2
O6 O 0.65074(11) 0.2053(4) 0.67899(17) 0.0325(9) Uani 1 1 d . . . . .
O7 O 0.59579(15) 0.1785(6) 0.7061(2) 0.0525(13) Uani 1 1 d . . . . .
O8 O 0.70967(11) 0.6396(4) 0.46033(17) 0.0341(9) Uani 1 1 d . . . . .
O9 O 0.58924(13) 0.8023(5) 0.4250(2) 0.0484(12) Uani 1 1 d . . . . .
O10 O 0.66411(14) 0.3753(4) 0.44767(19) 0.0409(10) Uani 1 1 d . . . . .
O11 O 0.71779(12) 0.6423(6) 0.60231(16) 0.0505(13) Uani 1 1 d . . . . .
Na07 Na 0.61559(6) 0.3969(2) 0.69029(9) 0.0336(5) Uani 1 1 d . . . . .
Sb1 Sb 0.70144(2) 0.59403(4) 0.77826(2) 0.03153(12) Uani 1 1 d . . . . .
F1 F 0.65731(11) 0.6061(4) 0.70932(16) 0.0493(4) Uani 1 1 d . . . . .
F2 F 0.68236(11) 0.4130(5) 0.78119(16) 0.0493(4) Uani 1 1 d . . . . .
F3 F 0.72931(11) 0.5104(5) 0.75150(15) 0.0493(4) Uani 1 1 d . . . . .
F4 F 0.67447(11) 0.6781(5) 0.80600(15) 0.0493(4) Uani 1 1 d . . . . .
F5 F 0.71843(11) 0.7738(5) 0.77240(15) 0.0493(4) Uani 1 1 d . . . . .
F6 F 0.74504(11) 0.5686(5) 0.84647(15) 0.0493(4) Uani 1 1 d . . . . .
P1 P 0.64961(3) 0.62834(14) 0.49501(5) 0.0223(3) Uani 1 1 d . . . . .
Sb1_1 Sb 0.4994(4) 1.0030(19) 0.5032(5) 0.0348(11) Uani 0.4675(9) 1 d D . P E
-1
F1_1 F 0.5526(4) 1.0233(14) 0.5416(5) 0.0902(18) Uani 0.4675(9) 1 d D . P E -1
F2_1 F 0.4997(7) 0.813(2) 0.4878(8) 0.0902(18) Uani 0.4675(9) 1 d D . P E -1
F3_1 F 0.4947(7) 1.064(2) 0.4409(6) 0.0902(18) Uani 0.4675(9) 1 d D . P E -1
F4_1 F 0.4980(7) 1.195(2) 0.5185(8) 0.0902(18) Uani 0.4675(9) 1 d D . P E -1
F5_1 F 0.5072(7) 0.952(2) 0.5689(6) 0.0902(18) Uani 0.4675(9) 1 d D . P E -1
F6_1 F 0.4471(4) 1.0006(14) 0.4793(5) 0.0902(18) Uani 0.4675(9) 1 d D . P E -1
Sb1_2 Sb 0.4992(2) 1.12918(7) 0.2499(3) 0.0276(3) Uani 0.5325(9) 1 d D . P E -2
F1_2 F 0.49441(19) 0.9299(5) 0.2454(4) 0.0339(6) Uani 0.5325(9) 1 d D . P E -2
F2_2 F 0.5533(2) 1.1171(8) 0.2878(3) 0.0339(6) Uani 0.5325(9) 1 d D . P E -2
F3_2 F 0.4937(2) 1.1375(10) 0.3078(3) 0.0339(6) Uani 0.5325(9) 1 d D . P E -2
F4_2 F 0.4447(2) 1.1463(8) 0.2038(3) 0.0339(6) Uani 0.5325(9) 1 d D . P E -2
F5_2 F 0.4988(2) 1.1205(10) 0.1861(3) 0.0339(6) Uani 0.5325(9) 1 d D . P E -2
F6_2 F 0.5022(4) 1.3290(5) 0.2515(7) 0.0339(6) Uani 0.5325(9) 1 d D . P E -2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(7) . ?
C1 C6 1.402(7) . ?
C1 P1 1.846(5) . ?
C2 C3 1.386(8) . ?
C3 C4 1.372(9) . ?
C4 C5 1.404(9) . ?
C5 C6 1.406(8) . ?
C6 P2 1.752(6) . ?
C6 P2A 1.999(10) . ?
C7 C8 1.399(8) . ?
C7 C12 1.410(8) . ?
C7 P1 1.811(5) . ?
C8 O8 1.354(7) . ?
C8 C9 1.405(8) . ?
C9 C10 1.382(11) . ?
C10 C11 1.360(13) . ?
C11 C12 1.397(10) . ?
C12 O9 1.356(8) . ?
C13 O9 1.431(8) . ?
C14 O8 1.432(7) . ?
C15 C20 1.381(8) . ?
C15 C16 1.422(9) . ?
C15 P1 1.832(6) . ?
C16 O10 1.323(9) . ?
C16 C17 1.396(9) . ?
C17 C18 1.344(13) . ?
C18 C19 1.382(13) . ?
C19 C20 1.430(10) . ?
C20 O11 1.362(9) . ?
C21 O10 1.436(8) . ?
C22 O11 1.443(7) . ?
C23 C24 1.468(11) . ?
C23 O2 1.491(8) . ?
C24 O3 1.438(8) . ?
C25 O3 1.416(8) . ?
C25 C26 1.485(12) . ?
C25 Na07 3.106(7) . ?
C26 O4 1.417(8) . ?
C27 O4 1.419(9) . ?
C28 O1A 1.395(18) . ?
C28 C29 1.443(10) . ?
C28 O5 1.459(8) . ?
C29 O6 1.406(7) . ?
C30 O6 1.436(7) . ?
C30 C31 1.513(11) . ?
C30 Na07 3.123(7) . ?
C31 O7 1.388(10) . ?
C32 O7 1.422(9) . ?
C33 C34 1.401(13) . ?
C33 NiA 1.663(9) . ?
C33 Ni1 2.029(8) . ?
C34 C35 1.411(15) . ?
C34 NiA 1.568(10) . ?
C34 Ni1 2.016(9) . ?
C35 NiA 1.967(9) . ?
C35 Ni1 2.049(8) . ?
O2 P2 1.579(4) . ?
O2 P2A 1.641(9) . ?
O2 Na07 2.841(5) . ?
O3 Na07 2.404(5) . ?
O4 Na07 2.336(5) . ?
Ni1 O1 1.904(6) . ?
Ni1 P1 2.1646(18) . ?
O5 P2 1.586(6) . ?
P2 O1 1.492(6) . ?
NiA O5A 1.943(19) . ?
NiA P1 2.323(5) . ?
O5A P2A 1.43(2) . ?
P2A O1A 1.629(18) . ?
O6 Na07 2.425(4) . ?
O7 Na07 2.336(5) . ?
Na07 F1 2.452(5) . ?
Na07 F2 2.636(5) . ?
Na07 Sb1 3.572(2) . ?
Sb1 F4 1.861(4) . ?
Sb1 F5 1.863(4) . ?
Sb1 F3 1.868(4) . ?
Sb1 F6 1.877(4) . ?
Sb1 F2 1.885(4) . ?
Sb1 F1 1.886(4) . ?
Sb1_1 F1_1 1.842(12) . ?
Sb1_1 F2_1 1.842(11) . ?
Sb1_1 F6_1 1.846(12) . ?
Sb1_1 F3_1 1.857(11) . ?
Sb1_1 F4_1 1.865(11) . ?
Sb1_1 F5_1 1.876(11) . ?
Sb1_2 F3_2 1.862(8) . ?
Sb1_2 F2_2 1.867(9) . ?
Sb1_2 F1_2 1.875(5) . ?
Sb1_2 F6_2 1.876(4) . ?
Sb1_2 F4_2 1.895(9) . ?
Sb1_2 F5_2 1.896(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.3(5) . . ?
C2 C1 P1 120.2(4) . . ?
C6 C1 P1 121.4(4) . . ?
C3 C2 C1 121.2(6) . . ?
C4 C3 C2 120.8(6) . . ?
C3 C4 C5 119.6(6) . . ?
C4 C5 C6 119.9(6) . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 P2 125.1(4) . . ?
C5 C6 P2 114.7(4) . . ?
C1 C6 P2A 114.2(5) . . ?
C5 C6 P2A 122.8(5) . . ?
C8 C7 C12 118.2(5) . . ?
C8 C7 P1 126.3(4) . . ?
C12 C7 P1 115.0(4) . . ?
O8 C8 C7 117.6(4) . . ?
O8 C8 C9 122.1(5) . . ?
C7 C8 C9 120.3(6) . . ?
C10 C9 C8 119.3(7) . . ?
C11 C10 C9 122.1(6) . . ?
C10 C11 C12 119.1(7) . . ?
O9 C12 C11 125.0(6) . . ?
O9 C12 C7 113.9(5) . . ?
C11 C12 C7 121.0(6) . . ?
C20 C15 C16 119.0(6) . . ?
C20 C15 P1 120.9(5) . . ?
C16 C15 P1 119.8(4) . . ?
O10 C16 C17 122.9(7) . . ?
O10 C16 C15 117.2(5) . . ?
C17 C16 C15 119.9(7) . . ?
C18 C17 C16 119.7(8) . . ?
C17 C18 C19 123.3(7) . . ?
C18 C19 C20 117.7(7) . . ?
O11 C20 C15 115.2(6) . . ?
O11 C20 C19 124.4(6) . . ?
C15 C20 C19 120.4(7) . . ?
C24 C23 O2 110.8(6) . . ?
O3 C24 C23 108.9(6) . . ?
O3 C25 C26 108.3(7) . . ?
O3 C25 Na07 48.1(3) . . ?
C26 C25 Na07 81.0(4) . . ?
O4 C26 C25 108.8(5) . . ?
O1A C28 C29 142.3(10) . . ?
C29 C28 O5 107.6(6) . . ?
O6 C29 C28 111.3(5) . . ?
O6 C30 C31 107.5(5) . . ?
O6 C30 Na07 48.6(3) . . ?
C31 C30 Na07 78.8(4) . . ?
O7 C31 C30 108.9(5) . . ?
C34 C33 NiA 60.8(5) . . ?
C34 C33 Ni1 69.2(5) . . ?
C33 C34 C35 118.8(10) . . ?
C33 C34 NiA 67.8(5) . . ?
C35 C34 NiA 82.4(7) . . ?
C33 C34 Ni1 70.2(5) . . ?
C35 C34 Ni1 71.0(6) . . ?
C34 C35 NiA 52.2(5) . . ?
C34 C35 Ni1 68.4(5) . . ?
C23 O2 P2 122.5(4) . . ?
C23 O2 P2A 103.7(5) . . ?
C23 O2 Na07 104.2(3) . . ?
P2 O2 Na07 118.4(2) . . ?
P2A O2 Na07 115.6(3) . . ?
C25 O3 C24 110.7(6) . . ?
C25 O3 Na07 105.9(4) . . ?
C24 O3 Na07 118.0(4) . . ?
C26 O4 C27 113.3(6) . . ?
C26 O4 Na07 116.4(4) . . ?
C27 O4 Na07 128.3(5) . . ?
O1 Ni1 C34 130.1(4) . . ?
O1 Ni1 C33 168.5(3) . . ?
C34 Ni1 C33 40.5(4) . . ?
O1 Ni1 C35 95.8(4) . . ?
C34 Ni1 C35 40.6(4) . . ?
C33 Ni1 C35 72.8(4) . . ?
O1 Ni1 P1 94.19(16) . . ?
C34 Ni1 P1 129.4(4) . . ?
C33 Ni1 P1 97.3(2) . . ?
C35 Ni1 P1 169.7(4) . . ?
C28 O5 P2 118.5(5) . . ?
O1 P2 O2 108.0(3) . . ?
O1 P2 O5 114.7(3) . . ?
O2 P2 O5 105.0(3) . . ?
O1 P2 C6 111.7(3) . . ?
O2 P2 C6 108.8(3) . . ?
O5 P2 C6 108.2(3) . . ?
P2 O1 Ni1 137.3(3) . . ?
C34 NiA C33 51.3(5) . . ?
C34 NiA O5A 114.9(8) . . ?
C33 NiA O5A 159.7(6) . . ?
C34 NiA C35 45.3(5) . . ?
C33 NiA C35 83.2(5) . . ?
O5A NiA C35 77.3(6) . . ?
C34 NiA P1 152.2(6) . . ?
C33 NiA P1 103.1(4) . . ?
O5A NiA P1 92.6(5) . . ?
C35 NiA P1 156.1(5) . . ?
P2A O5A NiA 132.4(11) . . ?
O5A P2A O1A 110.1(13) . . ?
O5A P2A O2 126.9(9) . . ?
O1A P2A O2 95.9(8) . . ?
O5A P2A C6 118.2(8) . . ?
O1A P2A C6 106.5(9) . . ?
O2 P2A C6 95.8(5) . . ?
C28 O1A P2A 159.1(14) . . ?
C29 O6 C30 112.2(5) . . ?
C29 O6 Na07 125.8(3) . . ?
C30 O6 Na07 105.1(3) . . ?
C31 O7 C32 112.7(7) . . ?
C31 O7 Na07 115.7(4) . . ?
C32 O7 Na07 123.8(6) . . ?
C8 O8 C14 119.2(5) . . ?
C12 O9 C13 117.9(7) . . ?
C16 O10 C21 119.1(6) . . ?
C20 O11 C22 117.6(6) . . ?
O4 Na07 O7 86.73(19) . . ?
O4 Na07 O3 69.69(16) . . ?
O7 Na07 O3 112.0(2) . . ?
O4 Na07 O6 146.23(19) . . ?
O7 Na07 O6 70.71(16) . . ?
O3 Na07 O6 141.67(18) . . ?
O4 Na07 F1 87.20(18) . . ?
O7 Na07 F1 157.3(2) . . ?
O3 Na07 F1 86.19(17) . . ?
O6 Na07 F1 103.87(15) . . ?
O4 Na07 F2 78.05(16) . . ?
O7 Na07 F2 96.77(18) . . ?
O3 Na07 F2 134.55(18) . . ?
O6 Na07 F2 80.00(15) . . ?
F1 Na07 F2 60.56(15) . . ?
O4 Na07 O2 135.46(17) . . ?
O7 Na07 O2 109.32(18) . . ?
O3 Na07 O2 65.78(15) . . ?
O6 Na07 O2 77.14(15) . . ?
F1 Na07 O2 90.18(15) . . ?
F2 Na07 O2 136.79(15) . . ?
O4 Na07 C25 48.9(2) . . ?
O7 Na07 C25 118.6(2) . . ?
O3 Na07 C25 25.99(18) . . ?
O6 Na07 C25 164.8(2) . . ?
F1 Na07 C25 72.1(2) . . ?
F2 Na07 C25 109.18(19) . . ?
O2 Na07 C25 88.17(19) . . ?
O4 Na07 C30 120.99(19) . . ?
O7 Na07 C30 48.68(19) . . ?
O3 Na07 C30 152.1(2) . . ?
O6 Na07 C30 26.35(16) . . ?
F1 Na07 C30 118.44(18) . . ?
F2 Na07 C30 72.78(16) . . ?
O2 Na07 C30 99.08(17) . . ?
C25 Na07 C30 166.9(2) . . ?
O4 Na07 Sb1 79.93(14) . . ?
O7 Na07 Sb1 127.59(16) . . ?
O3 Na07 Sb1 110.11(14) . . ?
O6 Na07 Sb1 93.96(11) . . ?
F1 Na07 Sb1 29.71(10) . . ?
F2 Na07 Sb1 30.93(10) . . ?
O2 Na07 Sb1 115.59(11) . . ?
C25 Na07 Sb1 89.02(16) . . ?
C30 Na07 Sb1 97.53(14) . . ?
F4 Sb1 F5 89.61(18) . . ?
F4 Sb1 F3 179.01(17) . . ?
F5 Sb1 F3 90.08(18) . . ?
F4 Sb1 F6 90.49(17) . . ?
F5 Sb1 F6 91.93(18) . . ?
F3 Sb1 F6 88.58(17) . . ?
F4 Sb1 F2 90.44(18) . . ?
F5 Sb1 F2 177.52(18) . . ?
F3 Sb1 F2 89.91(18) . . ?
F6 Sb1 F2 90.56(18) . . ?
F4 Sb1 F1 91.09(17) . . ?
F5 Sb1 F1 91.60(17) . . ?
F3 Sb1 F1 89.86(17) . . ?
F6 Sb1 F1 176.15(19) . . ?
F2 Sb1 F1 85.92(18) . . ?
F4 Sb1 Na07 88.42(12) . . ?
F5 Sb1 Na07 131.57(13) . . ?
F3 Sb1 Na07 92.48(12) . . ?
F6 Sb1 Na07 136.46(14) . . ?
F2 Sb1 Na07 45.95(13) . . ?
F1 Sb1 Na07 40.10(13) . . ?
Sb1 F1 Na07 110.2(2) . . ?
Sb1 F2 Na07 103.12(18) . . ?
C7 P1 C15 110.1(2) . . ?
C7 P1 C1 107.0(2) . . ?
C15 P1 C1 101.1(2) . . ?
C7 P1 Ni1 119.74(18) . . ?
C15 P1 Ni1 107.9(2) . . ?
C1 P1 Ni1 109.48(17) . . ?
C7 P1 NiA 106.5(2) . . ?
C15 P1 NiA 121.3(3) . . ?
C1 P1 NiA 110.1(2) . . ?
F1_1 Sb1_1 F2_1 95.4(9) . . ?
F1_1 Sb1_1 F6_1 166.1(8) . . ?
F2_1 Sb1_1 F6_1 92.9(9) . . ?
F1_1 Sb1_1 F3_1 93.2(8) . . ?
F2_1 Sb1_1 F3_1 93.2(8) . . ?
F6_1 Sb1_1 F3_1 97.5(8) . . ?
F1_1 Sb1_1 F4_1 85.7(8) . . ?
F2_1 Sb1_1 F4_1 178.8(12) . . ?
F6_1 Sb1_1 F4_1 85.9(8) . . ?
F3_1 Sb1_1 F4_1 87.1(7) . . ?
F1_1 Sb1_1 F5_1 83.1(8) . . ?
F2_1 Sb1_1 F5_1 89.6(7) . . ?
F6_1 Sb1_1 F5_1 85.7(8) . . ?
F3_1 Sb1_1 F5_1 175.6(12) . . ?
F4_1 Sb1_1 F5_1 90.1(8) . . ?
F3_2 Sb1_2 F2_2 96.8(5) . . ?
F3_2 Sb1_2 F1_2 92.8(4) . . ?
F2_2 Sb1_2 F1_2 91.5(4) . . ?
F3_2 Sb1_2 F6_2 88.4(7) . . ?
F2_2 Sb1_2 F6_2 90.3(5) . . ?
F1_2 Sb1_2 F6_2 177.7(8) . . ?
F3_2 Sb1_2 F4_2 90.1(4) . . ?
F2_2 Sb1_2 F4_2 172.8(6) . . ?
F1_2 Sb1_2 F4_2 89.8(4) . . ?
F6_2 Sb1_2 F4_2 88.3(5) . . ?
F3_2 Sb1_2 F5_2 173.7(6) . . ?
F2_2 Sb1_2 F5_2 89.4(4) . . ?
F1_2 Sb1_2 F5_2 86.6(4) . . ?
F6_2 Sb1_2 F5_2 92.0(7) . . ?
F4_2 Sb1_2 F5_2 83.6(5) . . ?

_refine_diff_density_max         4.891
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1943649'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston 
United States of America
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H33 F6 Ni O5 P2 Sb'
_chemical_formula_weight         793.93

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.7204(4)
_cell_length_b                   14.0336(6)
_cell_length_c                   25.4624(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.9730(10)
_cell_angle_gamma                90
_cell_volume                     3115.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   empirical
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18488
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0086
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7187
_reflns_number_gt                6648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+2.6506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7071
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.98597(2) 0.37777(2) 0.14232(2) 0.02335(4) Uani 1 1 d . . . . .
Ni1 Ni 0.82474(2) 0.25106(2) 0.33953(2) 0.01695(5) Uani 1 1 d . . . . .
P1 P 0.51037(5) 0.21790(3) 0.28312(2) 0.01876(8) Uani 1 1 d . . . . .
P2 P 0.66084(4) 0.32540(3) 0.38977(2) 0.01622(8) Uani 1 1 d . . . . .
F1 F 1.11097(14) 0.28942(9) 0.17771(5) 0.0413(3) Uani 1 1 d . . . . .
F2 F 1.11400(15) 0.37070(10) 0.08432(5) 0.0488(3) Uani 1 1 d . . . . .
F3 F 1.10484(17) 0.47742(9) 0.17070(6) 0.0528(3) Uani 1 1 d . . . . .
F4 F 0.86703(16) 0.27865(11) 0.11517(6) 0.0534(4) Uani 1 1 d . . . . .
F5 F 0.86190(15) 0.46731(10) 0.10704(5) 0.0491(3) Uani 1 1 d . . . . .
F6 F 0.86031(15) 0.38550(9) 0.20132(5) 0.0409(3) Uani 1 1 d . . . . .
O1 O 0.67859(13) 0.20144(9) 0.28965(5) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.40729(14) 0.14742(8) 0.31372(5) 0.0251(2) Uani 1 1 d . . . . .
O3 O 0.46011(13) 0.20515(8) 0.22416(4) 0.0225(2) Uani 1 1 d . . . . .
O4 O 0.80666(14) 0.18283(9) 0.45668(5) 0.0300(3) Uani 1 1 d . . . . .
O5 O 0.79792(14) 0.48539(8) 0.34270(5) 0.0257(2) Uani 1 1 d . . . . .
C1 C 0.49920(17) 0.37565(11) 0.35142(6) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.44418(17) 0.33181(11) 0.30490(6) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.32767(19) 0.37542(13) 0.27497(7) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.291774 0.346117 0.243455 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2641(2) 0.46125(13) 0.29102(7) 0.0294(4) Uani 1 1 d . . . . .
H4 H 0.186835 0.491252 0.270121 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3139(2) 0.50283(13) 0.33756(7) 0.0281(4) Uani 1 1 d . . . . .
H5 H 0.268062 0.560303 0.349220 0.034 Uiso 1 1 calc R U . . .
C6 C 0.43102(19) 0.46070(12) 0.36737(7) 0.0232(3) Uani 1 1 d . . . . .
H6 H 0.465011 0.490288 0.399046 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4402(2) 0.04440(12) 0.31459(7) 0.0306(4) Uani 1 1 d . . . . .
H7A H 0.506885 0.027634 0.284883 0.037 Uiso 1 1 calc R U . . .
H7AB H 0.343422 0.008031 0.310758 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5186(3) 0.01894(14) 0.36538(8) 0.0374(4) Uani 1 1 d . . . . .
H8A H 0.530726 -0.050380 0.367560 0.056 Uiso 1 1 calc R U . . .
H8B H 0.456685 0.041182 0.394711 0.056 Uiso 1 1 calc R U . . .
H8C H 0.619733 0.049336 0.367151 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5557(2) 0.24768(12) 0.18326(7) 0.0255(3) Uani 1 1 d . . . . .
H9A H 0.659226 0.218752 0.184163 0.031 Uiso 1 1 calc R U . . .
H9AB H 0.566357 0.317107 0.189175 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4783(2) 0.22913(14) 0.13094(7) 0.0306(4) Uani 1 1 d . . . . .
H10A H 0.542223 0.254142 0.102799 0.046 Uiso 1 1 calc R U . . .
H10B H 0.378185 0.260810 0.129799 0.046 Uiso 1 1 calc R U . . .
H10C H 0.464274 0.160377 0.126159 0.046 Uiso 1 1 calc R U . . .
C11 C 0.56636(18) 0.25161(11) 0.43858(6) 0.0190(3) Uani 1 1 d . . . . .
C12 C 0.65386(18) 0.18449(11) 0.46712(6) 0.0207(3) Uani 1 1 d . . . . .
C13 C 0.5847(2) 0.12516(12) 0.50362(7) 0.0249(3) Uani 1 1 d . . . . .
H13 H 0.644396 0.080478 0.523126 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4279(2) 0.13175(12) 0.51130(7) 0.0271(4) Uani 1 1 d . . . . .
H14 H 0.380553 0.091216 0.536120 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3397(2) 0.19671(13) 0.48321(8) 0.0309(4) Uani 1 1 d . . . . .
H15 H 0.232395 0.200536 0.488654 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4089(2) 0.25642(12) 0.44695(7) 0.0269(4) Uani 1 1 d . . . . .
H16 H 0.348232 0.300957 0.427689 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8928(2) 0.10179(16) 0.47472(8) 0.0375(5) Uani 1 1 d . . . . .
H17A H 0.842921 0.043271 0.462191 0.056 Uiso 1 1 calc R U . . .
H17B H 0.897187 0.101645 0.513200 0.056 Uiso 1 1 calc R U . . .
H17C H 0.997065 0.105070 0.461085 0.056 Uiso 1 1 calc R U . . .
C18 C 0.73390(18) 0.42842(11) 0.42558(6) 0.0198(3) Uani 1 1 d . . . . .
C19 C 0.80103(18) 0.50106(11) 0.39563(6) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.8630(2) 0.58165(12) 0.41975(7) 0.0273(4) Uani 1 1 d . . . . .
H20 H 0.907537 0.630894 0.399445 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8585(2) 0.58863(14) 0.47421(8) 0.0345(4) Uani 1 1 d . . . . .
H21 H 0.901182 0.643134 0.491074 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7932(2) 0.51798(15) 0.50427(7) 0.0346(4) Uani 1 1 d . . . . .
H22 H 0.791284 0.524110 0.541406 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7302(2) 0.43765(13) 0.47998(7) 0.0262(3) Uani 1 1 d . . . . .
H23 H 0.684643 0.389170 0.500574 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8574(2) 0.55659(12) 0.30877(7) 0.0274(4) Uani 1 1 d . . . . .
H24A H 0.852688 0.533707 0.272412 0.041 Uiso 1 1 calc R U . . .
H24B H 0.964163 0.570210 0.318758 0.041 Uiso 1 1 calc R U . . .
H24C H 0.796176 0.614846 0.311781 0.041 Uiso 1 1 calc R U . . .
C25 C 1.00928(19) 0.20502(15) 0.29782(7) 0.0309(4) Uani 1 1 d . . . . .
H25A H 1.002685 0.140193 0.282622 0.037 Uiso 1 1 calc R U . . .
H25B H 1.058719 0.252193 0.274675 0.037 Uiso 1 1 calc R U . . .
C26 C 1.0432(2) 0.21139(15) 0.35110(8) 0.0311(4) Uani 1 1 d . . . . .
H26 H 1.068489 0.152887 0.371927 0.037 Uiso 1 1 calc R U . . .
C27 C 1.01201(18) 0.29834(13) 0.37667(7) 0.0263(3) Uani 1 1 d . . . . .
H27A H 1.060578 0.356141 0.362114 0.032 Uiso 1 1 calc R U . . .
H27B H 1.011108 0.296930 0.415538 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F4 1.8613(13) . ?
Sb1 F2 1.8691(12) . ?
Sb1 F1 1.8718(11) . ?
Sb1 F5 1.8772(12) . ?
Sb1 F6 1.8775(11) . ?
Sb1 F3 1.8780(13) . ?
Ni1 O1 1.9150(11) . ?
Ni1 C27 1.9872(16) . ?
Ni1 C26 2.0014(18) . ?
Ni1 C25 2.0476(17) . ?
Ni1 P2 2.1977(4) . ?
P1 O1 1.4915(12) . ?
P1 O2 1.5547(12) . ?
P1 O3 1.5671(12) . ?
P1 C2 1.7908(16) . ?
P2 C18 1.8186(16) . ?
P2 C11 1.8250(16) . ?
P2 C1 1.8415(16) . ?
O2 C7 1.474(2) . ?
O3 C9 1.4714(19) . ?
O4 C12 1.363(2) . ?
O4 C17 1.434(2) . ?
O5 C19 1.365(2) . ?
O5 C24 1.4245(19) . ?
C1 C6 1.397(2) . ?
C1 C2 1.412(2) . ?
C2 C3 1.400(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.384(3) . ?
C5 C6 1.394(2) . ?
C7 C8 1.496(3) . ?
C9 C10 1.506(2) . ?
C11 C16 1.394(2) . ?
C11 C12 1.407(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.387(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.392(2) . ?
C18 C23 1.392(2) . ?
C18 C19 1.407(2) . ?
C19 C20 1.392(2) . ?
C20 C21 1.391(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.394(3) . ?
C25 C26 1.386(3) . ?
C26 C27 1.412(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 Sb1 F2 90.19(7) . . ?
F4 Sb1 F1 90.00(7) . . ?
F2 Sb1 F1 89.68(6) . . ?
F4 Sb1 F5 90.54(7) . . ?
F2 Sb1 F5 90.26(6) . . ?
F1 Sb1 F5 179.45(7) . . ?
F4 Sb1 F6 90.65(6) . . ?
F2 Sb1 F6 179.00(6) . . ?
F1 Sb1 F6 89.78(5) . . ?
F5 Sb1 F6 90.27(6) . . ?
F4 Sb1 F3 179.16(7) . . ?
F2 Sb1 F3 90.59(7) . . ?
F1 Sb1 F3 89.71(6) . . ?
F5 Sb1 F3 89.75(7) . . ?
F6 Sb1 F3 88.56(6) . . ?
O1 Ni1 C27 165.78(6) . . ?
O1 Ni1 C26 128.13(7) . . ?
C27 Ni1 C26 41.45(8) . . ?
O1 Ni1 C25 93.52(6) . . ?
C27 Ni1 C25 72.87(7) . . ?
C26 Ni1 C25 40.02(7) . . ?
O1 Ni1 P2 97.27(4) . . ?
C27 Ni1 P2 95.84(5) . . ?
C26 Ni1 P2 132.30(6) . . ?
C25 Ni1 P2 167.49(6) . . ?
O1 P1 O2 114.93(7) . . ?
O1 P1 O3 110.34(7) . . ?
O2 P1 O3 104.64(7) . . ?
O1 P1 C2 115.17(7) . . ?
O2 P1 C2 102.75(7) . . ?
O3 P1 C2 108.19(7) . . ?
C18 P2 C11 105.55(7) . . ?
C18 P2 C1 102.70(7) . . ?
C11 P2 C1 103.18(7) . . ?
C18 P2 Ni1 116.32(5) . . ?
C11 P2 Ni1 115.64(5) . . ?
C1 P2 Ni1 111.88(5) . . ?
P1 O1 Ni1 131.29(7) . . ?
C7 O2 P1 121.15(11) . . ?
C9 O3 P1 118.64(10) . . ?
C12 O4 C17 117.34(14) . . ?
C19 O5 C24 118.97(13) . . ?
C6 C1 C2 118.43(14) . . ?
C6 C1 P2 119.92(12) . . ?
C2 C1 P2 121.62(12) . . ?
C3 C2 C1 119.95(15) . . ?
C3 C2 P1 117.15(13) . . ?
C1 C2 P1 122.83(12) . . ?
C4 C3 C2 120.52(16) . . ?
C5 C4 C3 119.75(16) . . ?
C4 C5 C6 120.25(16) . . ?
C5 C6 C1 121.04(16) . . ?
O2 C7 C8 109.47(15) . . ?
O3 C9 C10 107.79(14) . . ?
C16 C11 C12 118.70(14) . . ?
C16 C11 P2 122.25(12) . . ?
C12 C11 P2 118.98(12) . . ?
O4 C12 C13 123.77(15) . . ?
O4 C12 C11 115.72(14) . . ?
C13 C12 C11 120.50(15) . . ?
C14 C13 C12 119.56(16) . . ?
C15 C14 C13 120.75(15) . . ?
C14 C15 C16 119.73(16) . . ?
C15 C16 C11 120.75(16) . . ?
C23 C18 C19 119.27(15) . . ?
C23 C18 P2 123.98(13) . . ?
C19 C18 P2 116.73(12) . . ?
O5 C19 C20 124.59(15) . . ?
O5 C19 C18 114.63(14) . . ?
C20 C19 C18 120.78(15) . . ?
C21 C20 C19 118.67(17) . . ?
C22 C21 C20 121.37(17) . . ?
C21 C22 C23 119.86(17) . . ?
C18 C23 C22 120.05(17) . . ?
C26 C25 Ni1 68.19(10) . . ?
C25 C26 C27 117.87(18) . . ?
C25 C26 Ni1 71.78(10) . . ?
C27 C26 Ni1 68.73(10) . . ?
C26 C27 Ni1 69.81(10) . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_4aNa
_database_code_depnum_ccdc_archive 'CCDC 1943650'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston 
United States of America
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.47 H54.87 F12 Na Ni O9.53 P2 Sb2'
_chemical_formula_weight         1272.95

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

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

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

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

_cell_length_a                   10.2493(17)
_cell_length_b                   15.708(3)
_cell_length_c                   17.072(3)
_cell_angle_alpha                97.691(2)
_cell_angle_beta                 105.207(2)
_cell_angle_gamma                108.910(2)
_cell_volume                     2436.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7011
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.85

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             1270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14506
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.273
_diffrn_reflns_theta_max         28.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             10664
_reflns_number_gt                8506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1143P)²+17.2637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10664
_refine_ls_number_parameters     612
_refine_ls_number_restraints     440
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.6328(3) 0.75248(19) 0.42415(17) 0.0378(6) Uani 1 1 d . . . . .
C1 C 0.2816(9) 0.4452(5) 0.1793(5) 0.0439(16) Uani 1 1 d . . . . .
C2 C 0.4050(10) 0.4750(6) 0.1556(6) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.485830 0.529052 0.189491 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4134(13) 0.4276(8) 0.0836(6) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.497590 0.450038 0.067179 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2989(15) 0.3484(8) 0.0366(6) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.305380 0.313993 -0.011452 0.090 Uiso 1 1 calc R U . . .
C5 C 0.1717(13) 0.3173(7) 0.0584(5) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.091013 0.263619 0.023720 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1633(10) 0.3647(5) 0.1308(5) 0.0482(19) Uani 1 1 d . . . . .
C7 C 0.0082(14) 0.2109(6) 0.1837(6) 0.073(2) Uani 1 1 d . U . . .
C8 C 0.1405(17) 0.2005(8) 0.2069(7) 0.085(3) Uani 1 1 d . U . . .
H8 H 0.222410 0.246515 0.201357 0.102 Uiso 1 1 calc R U . . .
C9 C 0.1618(19) 0.1250(9) 0.2386(8) 0.098(3) Uani 1 1 d . U . . .
H9 H 0.253255 0.118147 0.253802 0.118 Uiso 1 1 calc R U . . .
C10 C 0.036(2) 0.0622(10) 0.2452(9) 0.107(3) Uani 1 1 d . U . . .
H10 H 0.045469 0.010673 0.266187 0.129 Uiso 1 1 calc R U . . .
C11 C -0.0903(19) 0.0655(9) 0.2265(8) 0.097(3) Uani 1 1 d . U . . .
H11 H -0.169552 0.018644 0.233509 0.117 Uiso 1 1 calc R U . . .
C12 C -0.1106(18) 0.1437(8) 0.1937(7) 0.090(2) Uani 1 1 d . U . . .
C13 C -0.364(2) 0.0993(11) 0.1872(10) 0.135(5) Uani 1 1 d . U . . .
H13A H -0.439290 0.126316 0.177012 0.203 Uiso 1 1 calc R U . . .
H13B H -0.342184 0.090526 0.244272 0.203 Uiso 1 1 calc R U . . .
H13C H -0.400220 0.039334 0.147241 0.203 Uiso 1 1 calc R U . . .
C14 C -0.1446(11) 0.2895(8) 0.0561(6) 0.070(2) Uani 1 1 d . U . . .
C15 C -0.2271(15) 0.2019(10) 0.0068(7) 0.097(3) Uani 1 1 d . U . . .
H15 H -0.209164 0.150051 0.022792 0.116 Uiso 1 1 calc R U . . .
C16 C -0.3392(17) 0.1890(12) -0.0681(9) 0.112(3) Uani 1 1 d . U . . .
H16 H -0.396304 0.128613 -0.102910 0.134 Uiso 1 1 calc R U . . .
C17 C -0.3634(16) 0.2619(11) -0.0891(8) 0.105(3) Uani 1 1 d . U . . .
H17 H -0.440931 0.251655 -0.138721 0.125 Uiso 1 1 calc R U . . .
C18 C -0.2811(13) 0.3542(10) -0.0421(7) 0.084(3) Uani 1 1 d . U . . .
H18 H -0.300690 0.405068 -0.059477 0.101 Uiso 1 1 calc R U . . .
C19 C -0.1702(11) 0.3666(8) 0.0307(6) 0.068(2) Uani 1 1 d . U . . .
C20 C -0.1059(14) 0.5308(9) 0.0665(8) 0.080(3) Uani 1 1 d . U . . .
H20A H -0.091743 0.540943 0.013409 0.120 Uiso 1 1 calc R U . . .
H20B H -0.038059 0.584649 0.111877 0.120 Uiso 1 1 calc R U . . .
H20C H -0.206401 0.522249 0.063299 0.120 Uiso 1 1 calc R U . . .
C21 C 0.5023(11) 0.4923(6) 0.3768(6) 0.059(2) Uani 1 1 d . . . . .
H21A H 0.457263 0.477505 0.420490 0.071 Uiso 1 1 calc R U . . .
H21B H 0.478033 0.433616 0.336265 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6604(10) 0.5387(7) 0.4146(7) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.701115 0.497358 0.442726 0.076 Uiso 1 1 calc R U . . .
H22B H 0.704967 0.553282 0.370772 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8476(11) 0.6528(7) 0.5221(7) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.865236 0.607985 0.555130 0.079 Uiso 1 1 calc R U . . .
H23B H 0.907838 0.659090 0.484839 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8852(11) 0.7405(6) 0.5766(6) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.988752 0.762652 0.612013 0.081 Uiso 1 1 calc R U . . .
H24B H 0.825040 0.732649 0.613912 0.081 Uiso 1 1 calc R U . . .
C25 C 0.9928(9) 0.8656(7) 0.5199(6) 0.060(2) Uani 1 1 d . . . . .
H25A H 1.032326 0.826411 0.491724 0.089 Uiso 1 1 calc R U . . .
H25B H 1.065438 0.902714 0.574017 0.089 Uiso 1 1 calc R U . . .
H25C H 0.969174 0.906919 0.485203 0.089 Uiso 1 1 calc R U . . .
C26 C 0.2333(9) 0.6639(5) 0.3077(6) 0.0480(18) Uani 1 1 d . . . . .
H26A H 0.282404 0.662087 0.365405 0.058 Uiso 1 1 calc R U . . .
H26B H 0.127771 0.646074 0.299200 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2952(10) 0.7593(5) 0.2951(6) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.253181 0.759206 0.235866 0.063 Uiso 1 1 calc R U . . .
H27B H 0.269581 0.802660 0.330103 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5261(14) 0.8816(7) 0.3155(8) 0.081(3) Uani 1 1 d . U . . .
H28A H 0.604948 0.882500 0.291864 0.097 Uiso 1 1 calc R U . . .
H28B H 0.458670 0.903127 0.277941 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5876(14) 0.9435(7) 0.3949(8) 0.080(3) Uani 1 1 d . U . . .
H29A H 0.636505 1.006984 0.389363 0.096 Uiso 1 1 calc R U . . .
H29B H 0.509161 0.943928 0.418500 0.096 Uiso 1 1 calc R U . . .
C30 C 0.7254(13) 0.9714(6) 0.5305(8) 0.075(3) Uani 1 1 d . . . . .
H30A H 0.765427 1.037405 0.531260 0.113 Uiso 1 1 calc R U . . .
H30B H 0.798355 0.956000 0.569430 0.113 Uiso 1 1 calc R U . . .
H30C H 0.637854 0.958034 0.547277 0.113 Uiso 1 1 calc R U . . .
C31 C -0.0769(12) 0.4747(8) 0.3492(7) 0.070(3) Uani 1 1 d . . . . .
H31A H -0.107183 0.439964 0.389809 0.085 Uiso 1 1 calc R U . . .
H31B H -0.017066 0.541374 0.373922 0.085 Uiso 1 1 calc R U . . .
C32 C -0.1801(12) 0.4510(10) 0.2684(8) 0.080(3) Uani 1 1 d . . . . .
H32 H -0.208342 0.497265 0.246690 0.096 Uiso 1 1 calc R U . . .
C33 C -0.2385(11) 0.3628(10) 0.2221(7) 0.085(4) Uani 1 1 d . . . . .
H33A H -0.288802 0.353003 0.161711 0.102 Uiso 1 1 calc R U . . .
H33B H -0.288603 0.314489 0.247503 0.102 Uiso 1 1 calc R U . . .
O1 O -0.2341(11) 0.1608(6) 0.1770(5) 0.096(2) Uani 1 1 d . U . . .
O2 O -0.0788(7) 0.4490(5) 0.0825(4) 0.0611(15) Uani 1 1 d . U . . .
O3 O 0.4455(6) 0.5552(3) 0.3337(3) 0.0477(13) Uani 1 1 d . . . . .
O4 O 0.6926(6) 0.6201(4) 0.4726(4) 0.0543(15) Uani 1 1 d . . . . .
O5 O 0.8644(6) 0.8089(4) 0.5328(4) 0.0521(14) Uani 1 1 d . . . . .
O6 O 0.2564(5) 0.5991(3) 0.2470(3) 0.0420(11) Uani 1 1 d . . . . .
O7 O 0.4486(7) 0.7887(4) 0.3172(4) 0.0583(16) Uani 1 1 d . . . . .
O8 O 0.6889(6) 0.9182(4) 0.4494(4) 0.0568(15) Uani 1 1 d . . . . .
O9 O 0.1864(6) 0.4614(4) 0.3155(3) 0.0469(12) Uani 1 1 d . . . . .
F1 F 0.5108(7) 0.7465(5) 0.5197(4) 0.0768(17) Uani 1 1 d . . . . .
F2 F 0.2476(7) 0.6396(5) 0.5075(4) 0.0812(18) Uani 1 1 d . . . . .
F3 F 0.4535(6) 0.7007(4) 0.6539(4) 0.0669(14) Uani 1 1 d . . . . .
F4 F 0.2365(7) 0.7610(6) 0.6235(4) 0.089(2) Uani 1 1 d . . . . .
F5 F 0.5034(8) 0.8713(4) 0.6399(4) 0.0838(19) Uani 1 1 d . . . . .
F6 F 0.3034(9) 0.8115(5) 0.4923(4) 0.087(2) Uani 1 1 d . . . . .
F7 F 0.7255(7) 0.7403(5) 0.3161(4) 0.0799(16) Uani 1 1 d . U . . .
F8 F 0.9327(9) 0.6850(7) 0.3081(5) 0.1118(11) Uani 1 1 d . U . . .
F9 F 0.6989(9) 0.6390(7) 0.1742(5) 0.1118(11) Uani 1 1 d . U . . .
F10 F 0.9474(9) 0.7517(7) 0.1736(5) 0.1118(11) Uani 1 1 d . U . . .
F11 F 0.7438(9) 0.8150(7) 0.1869(5) 0.1118(11) Uani 1 1 d . U . . .
F12 F 0.9778(9) 0.8585(7) 0.3127(5) 0.1118(11) Uani 1 1 d . U . . .
P1 P 0.2839(2) 0.51343(12) 0.27324(11) 0.0395(4) Uani 1 1 d . . . . .
P2 P -0.0052(3) 0.31694(14) 0.15681(12) 0.0542(6) Uani 1 1 d . . . . .
Ni1 Ni -0.02123(12) 0.40847(7) 0.25962(6) 0.0485(3) Uani 1 1 d . . . . .
Sb1 Sb 0.37576(6) 0.75490(4) 0.57314(4) 0.04571(17) Uani 1 1 d . . . . .
Sb2 Sb 0.83594(6) 0.74845(5) 0.24464(4) 0.05598(19) Uani 1 1 d . U . . .
C1_1 C 0.200(5) -0.061(4) 0.168(3) 0.172(18) Uani 0.47(2) 1 d D U P A -1
H1A_1 H 0.118758 -0.095246 0.185400 0.258 Uiso 0.47(2) 1 calc R U P A -1
H1B_1 H 0.259197 -0.097556 0.162128 0.258 Uiso 0.47(2) 1 calc R U P A -1
H1C_1 H 0.260543 -0.002277 0.209983 0.258 Uiso 0.47(2) 1 calc R U P A -1
C2_1 C 0.139(5) -0.039(3) 0.082(3) 0.140(12) Uani 0.47(2) 1 d D U P A -1
H2A_1 H 0.081475 0.000290 0.085962 0.167 Uiso 0.47(2) 1 calc R U P A -1
H2AB_1 H 0.080112 -0.096169 0.037513 0.167 Uiso 0.47(2) 1 calc R U P A -1
C3_1 C 0.289(4) 0.015(3) 0.072(3) 0.131(11) Uani 0.47(2) 1 d D U P A -1
H3A_1 H 0.360021 0.059010 0.124131 0.158 Uiso 0.47(2) 1 calc R U P A -1
H3AB_1 H 0.332164 -0.027874 0.050616 0.158 Uiso 0.47(2) 1 calc R U P A -1
C4_1 C 0.236(6) 0.065(4) 0.005(4) 0.166(15) Uani 0.47(2) 1 d D U P A -1
H4A_1 H 0.158857 0.085765 0.014967 0.199 Uiso 0.47(2) 1 calc R U P A -1
H4AB_1 H 0.199803 0.025554 -0.052580 0.199 Uiso 0.47(2) 1 calc R U P A -1
C5_1 C 0.382(7) 0.148(4) 0.022(4) 0.21(2) Uani 0.47(2) 1 d D U P A -1
H5A_1 H 0.366622 0.187596 -0.016102 0.310 Uiso 0.47(2) 1 calc R U P A -1
H5B_1 H 0.415166 0.183644 0.079977 0.310 Uiso 0.47(2) 1 calc R U P A -1
H5C_1 H 0.455651 0.124111 0.013191 0.310 Uiso 0.47(2) 1 calc R U P A -1
O1_2 O 0.189(4) 0.087(3) -0.009(3) 0.204(11) Uani 0.53(2) 1 d D U P A -2
C1_2 C 0.060(6) -0.009(3) 0.003(3) 0.176(13) Uani 0.53(2) 1 d D U P A -2
H1A_2 H -0.005371 0.003790 0.032774 0.211 Uiso 0.53(2) 1 calc R U P A -2
H1AB_2 H 0.009086 -0.062613 -0.045817 0.211 Uiso 0.53(2) 1 calc R U P A -2
C2_2 C 0.215(5) 0.001(4) 0.059(4) 0.198(13) Uani 0.53(2) 1 d D U P A -2
H2A_2 H 0.244029 0.048826 0.111350 0.238 Uiso 0.53(2) 1 calc R U P A -2
H2AB_2 H 0.206907 -0.058255 0.074566 0.238 Uiso 0.53(2) 1 calc R U P A -2
C3_2 C 0.339(5) 0.028(4) 0.020(4) 0.213(14) Uani 0.53(2) 1 d D U P A -2
H3A_2 H 0.432576 0.050866 0.065705 0.255 Uiso 0.53(2) 1 calc R U P A -2
H3AB_2 H 0.331604 -0.029465 -0.015900 0.255 Uiso 0.53(2) 1 calc R U P A -2
C4_2 C 0.347(7) 0.101(5) -0.034(4) 0.223(15) Uani 0.53(2) 1 d D U P A -2
H4A_2 H 0.333481 0.077988 -0.093353 0.268 Uiso 0.53(2) 1 calc R U P A -2
H4AB_2 H 0.427681 0.161891 -0.007839 0.268 Uiso 0.53(2) 1 calc R U P A -2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 F1 2.295(6) . ?
Na1 F7 2.300(6) . ?
Na1 O5 2.397(6) . ?
Na1 O8 2.428(6) . ?
Na1 O7 2.527(6) . ?
Na1 O4 2.531(6) . ?
Na1 O3 2.997(6) . ?
C1 C2 1.385(12) . ?
C1 C6 1.397(11) . ?
C1 P1 1.795(8) . ?
C2 C3 1.388(14) . ?
C3 C4 1.364(17) . ?
C4 C5 1.403(17) . ?
C5 C6 1.394(12) . ?
C6 P2 1.842(10) . ?
C7 C8 1.380(18) . ?
C7 C12 1.397(17) . ?
C7 P2 1.822(11) . ?
C8 C9 1.424(16) . ?
C9 C10 1.39(2) . ?
C10 C11 1.27(2) . ?
C11 C12 1.468(19) . ?
C12 O1 1.344(18) . ?
C13 O1 1.441(15) . ?
C14 C15 1.372(16) . ?
C14 C19 1.417(15) . ?
C14 P2 1.816(9) . ?
C15 C16 1.415(18) . ?
C16 C17 1.32(2) . ?
C17 C18 1.413(19) . ?
C18 C19 1.389(14) . ?
C19 O2 1.344(13) . ?
C20 O2 1.446(12) . ?
C21 C22 1.461(13) . ?
C21 O3 1.483(9) . ?
C22 O4 1.392(12) . ?
C23 C24 1.426(14) . ?
C23 O4 1.467(11) . ?
C24 O5 1.428(10) . ?
C25 O5 1.420(11) . ?
C26 O6 1.472(10) . ?
C26 C27 1.495(11) . ?
C27 O7 1.414(11) . ?
C28 C29 1.409(16) . ?
C28 O7 1.426(11) . ?
C29 O8 1.401(12) . ?
C30 O8 1.403(12) . ?
C31 C32 1.414(16) . ?
C31 Ni1 2.041(11) . ?
C32 C33 1.350(19) . ?
C32 Ni1 1.981(12) . ?
C33 Ni1 1.994(10) . ?
O3 P1 1.567(5) . ?
O6 P1 1.559(5) . ?
O9 P1 1.481(6) . ?
O9 Ni1 1.925(6) . ?
F1 Sb1 1.875(5) . ?
F2 Sb1 1.845(6) . ?
F3 Sb1 1.854(5) . ?
F4 Sb1 1.869(5) . ?
F5 Sb1 1.861(7) . ?
F6 Sb1 1.861(5) . ?
F7 Sb2 1.859(6) . ?
F8 Sb2 1.875(10) . ?
F9 Sb2 1.836(9) . ?
F10 Sb2 1.868(8) . ?
F11 Sb2 1.839(10) . ?
F12 Sb2 1.844(9) . ?
P2 Ni1 2.192(3) . ?
C1_1 C2_1 1.56(4) . ?
C2_1 C3_1 1.57(4) . ?
C3_1 C4_1 1.55(4) . ?
C4_1 C5_1 1.56(4) . ?
O1_2 C1_2 1.73(5) . ?
O1_2 C4_2 1.73(5) . ?
C1_2 C2_2 1.57(4) . ?
C2_2 C3_2 1.56(4) . ?
C3_2 C4_2 1.55(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Na1 F7 171.6(3) . . ?
F1 Na1 O5 91.8(3) . . ?
F7 Na1 O5 95.3(3) . . ?
F1 Na1 O8 88.5(3) . . ?
F7 Na1 O8 97.1(3) . . ?
O5 Na1 O8 79.5(2) . . ?
F1 Na1 O7 94.3(3) . . ?
F7 Na1 O7 82.0(3) . . ?
O5 Na1 O7 147.8(2) . . ?
O8 Na1 O7 69.1(2) . . ?
F1 Na1 O4 85.8(2) . . ?
F7 Na1 O4 92.6(2) . . ?
O5 Na1 O4 68.99(19) . . ?
O8 Na1 O4 147.8(2) . . ?
O7 Na1 O4 142.9(2) . . ?
F1 Na1 O3 91.4(2) . . ?
F7 Na1 O3 80.8(2) . . ?
O5 Na1 O3 127.59(19) . . ?
O8 Na1 O3 152.8(2) . . ?
O7 Na1 O3 83.83(18) . . ?
O4 Na1 O3 59.14(17) . . ?
C2 C1 C6 119.7(8) . . ?
C2 C1 P1 117.1(6) . . ?
C6 C1 P1 123.2(7) . . ?
C1 C2 C3 121.5(9) . . ?
C4 C3 C2 119.0(11) . . ?
C3 C4 C5 120.7(10) . . ?
C6 C5 C4 120.2(10) . . ?
C5 C6 C1 118.8(9) . . ?
C5 C6 P2 117.4(7) . . ?
C1 C6 P2 123.8(7) . . ?
C8 C7 C12 117.3(12) . . ?
C8 C7 P2 121.2(9) . . ?
C12 C7 P2 120.8(11) . . ?
C7 C8 C9 124.0(13) . . ?
C10 C9 C8 113.5(16) . . ?
C11 C10 C9 127.6(15) . . ?
C10 C11 C12 118.2(14) . . ?
O1 C12 C7 115.3(11) . . ?
O1 C12 C11 125.3(12) . . ?
C7 C12 C11 119.3(15) . . ?
C15 C14 C19 119.7(10) . . ?
C15 C14 P2 125.1(9) . . ?
C19 C14 P2 115.2(8) . . ?
C14 C15 C16 119.7(14) . . ?
C17 C16 C15 119.3(14) . . ?
C16 C17 C18 124.0(13) . . ?
C19 C18 C17 116.5(13) . . ?
O2 C19 C18 125.1(11) . . ?
O2 C19 C14 114.2(8) . . ?
C18 C19 C14 120.8(11) . . ?
C22 C21 O3 108.3(8) . . ?
O4 C22 C21 109.4(8) . . ?
C24 C23 O4 107.8(8) . . ?
C23 C24 O5 113.0(8) . . ?
O6 C26 C27 108.4(7) . . ?
O7 C27 C26 109.8(6) . . ?
C29 C28 O7 113.2(10) . . ?
O8 C29 C28 111.1(10) . . ?
C32 C31 Ni1 67.2(7) . . ?
C33 C32 C31 120.3(12) . . ?
C33 C32 Ni1 70.7(8) . . ?
C31 C32 Ni1 71.7(7) . . ?
C32 C33 Ni1 69.6(6) . . ?
C12 O1 C13 121.7(13) . . ?
C19 O2 C20 118.0(8) . . ?
C21 O3 P1 117.6(5) . . ?
C21 O3 Na1 109.5(4) . . ?
P1 O3 Na1 129.4(3) . . ?
C22 O4 C23 107.3(7) . . ?
C22 O4 Na1 120.1(5) . . ?
C23 O4 Na1 110.0(5) . . ?
C25 O5 C24 113.6(7) . . ?
C25 O5 Na1 120.8(5) . . ?
C24 O5 Na1 112.6(5) . . ?
C26 O6 P1 118.4(5) . . ?
C27 O7 C28 116.9(8) . . ?
C27 O7 Na1 131.7(5) . . ?
C28 O7 Na1 103.7(6) . . ?
C29 O8 C30 108.1(8) . . ?
C29 O8 Na1 114.3(6) . . ?
C30 O8 Na1 120.6(6) . . ?
P1 O9 Ni1 119.7(3) . . ?
Sb1 F1 Na1 162.0(4) . . ?
Sb2 F7 Na1 168.2(4) . . ?
O9 P1 O6 116.3(3) . . ?
O9 P1 O3 109.9(3) . . ?
O6 P1 O3 103.9(3) . . ?
O9 P1 C1 114.4(3) . . ?
O6 P1 C1 104.5(3) . . ?
O3 P1 C1 107.1(4) . . ?
C14 P2 C7 110.2(5) . . ?
C14 P2 C6 101.7(4) . . ?
C7 P2 C6 101.3(5) . . ?
C14 P2 Ni1 116.0(4) . . ?
C7 P2 Ni1 112.1(3) . . ?
C6 P2 Ni1 114.2(3) . . ?
O9 Ni1 C32 132.3(5) . . ?
O9 Ni1 C33 169.4(4) . . ?
C32 Ni1 C33 39.7(5) . . ?
O9 Ni1 C31 96.9(4) . . ?
C32 Ni1 C31 41.1(5) . . ?
C33 Ni1 C31 72.9(5) . . ?
O9 Ni1 P2 93.45(19) . . ?
C32 Ni1 P2 131.1(4) . . ?
C33 Ni1 P2 96.6(4) . . ?
C31 Ni1 P2 168.7(3) . . ?
F2 Sb1 F3 90.5(3) . . ?
F2 Sb1 F5 179.4(3) . . ?
F3 Sb1 F5 89.5(3) . . ?
F2 Sb1 F6 90.7(3) . . ?
F3 Sb1 F6 178.3(3) . . ?
F5 Sb1 F6 89.3(3) . . ?
F2 Sb1 F4 89.3(4) . . ?
F3 Sb1 F4 90.6(3) . . ?
F5 Sb1 F4 90.0(3) . . ?
F6 Sb1 F4 90.7(3) . . ?
F2 Sb1 F1 89.1(3) . . ?
F3 Sb1 F1 90.3(3) . . ?
F5 Sb1 F1 91.5(3) . . ?
F6 Sb1 F1 88.5(3) . . ?
F4 Sb1 F1 178.2(3) . . ?
F9 Sb2 F11 91.0(4) . . ?
F9 Sb2 F12 177.8(4) . . ?
F11 Sb2 F12 89.1(4) . . ?
F9 Sb2 F7 89.9(3) . . ?
F11 Sb2 F7 91.7(3) . . ?
F12 Sb2 F7 92.3(3) . . ?
F9 Sb2 F10 88.9(4) . . ?
F11 Sb2 F10 90.5(4) . . ?
F12 Sb2 F10 88.9(4) . . ?
F7 Sb2 F10 177.5(4) . . ?
F9 Sb2 F8 91.4(4) . . ?
F11 Sb2 F8 177.3(4) . . ?
F12 Sb2 F8 88.7(4) . . ?
F7 Sb2 F8 86.9(3) . . ?
F10 Sb2 F8 91.0(4) . . ?
C1_1 C2_1 C3_1 98(3) . . ?
C4_1 C3_1 C2_1 99(3) . . ?
C3_1 C4_1 C5_1 99(3) . . ?
C1_2 O1_2 C4_2 132(4) . . ?
C2_2 C1_2 O1_2 71(3) . . ?
C3_2 C2_2 C1_2 116(3) . . ?
C4_2 C3_2 C2_2 120(3) . . ?
C3_2 C4_2 O1_2 76(3) . . ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.173

