# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c-naser56
_database_code_depnum_ccdc_archive 'CCDC 2071699'
loop_
_audit_author_name
_audit_author_address
'Rahimi N.'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
naser.rahimi@umontreal.ca
zargarian.davit@umontreal.ca
daniel.chartrand.1@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        POCOP-Ni-bipy
_chemical_formula_moiety         'F6 Sb, C28 H39 N2 Ni O2 P2, C4 H8 O'
_chemical_formula_sum            'C32 H47 F6 N2 Ni O3 P2 Sb'
_chemical_formula_weight         864.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9127(6)
_cell_length_b                   9.2788(3)
_cell_length_c                   23.5436(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.766(2)
_cell_angle_gamma                90
_cell_volume                     3692.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    130
_cell_measurement_theta_max      60.529
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.436
_exptl_absorpt_coefficient_mu    7.662
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1655 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.6390.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.987
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      130
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5792
_reflns_number_total             7057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2013) V8.40A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.40A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+6.5544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00J(0.057) H00L(0.051) H00M(0.056) H00N(0.058) H00P(0.061)
 H00Q(0.063) H00R(0.06) H00S(0.063) H00T(0.062) H00U(0.08) H00A(0.1) H00B(0.1)
 H00C(0.1) H00W(0.085) H00X(0.051) H00D(0.119) H00E(0.119) H00F(0.119)
 H00Z(0.055) H010(0.054) H011(0.101) H01A(0.103) H01B(0.103) H01C(0.103)
 H01D(0.081) H01E(0.081) H01F(0.081) H01G(0.085) H01H(0.085) H01I(0.085)
 H53A(0.081) H53B(0.081) H01J(0.089) H01K(0.089) H01L(0.089) H01M(0.088)
 H01N(0.088) H01O(0.088) H50A(0.091) H50B(0.091) H52A(0.095) H52B(0.095)
 H01P(0.084) H15a(0.084) H01R(0.084) H01S(0.082) H01T(0.082) H01U(0.082)
 H51A(0.126) H51B(0.126) H0A(0.098) H0B(0.098) H0C(0.098) H1(0.056) H2A(0.083)
 H2B(0.083) H2C(0.083) H3(0.049) H4A(0.093) H4B(0.093) H4C(0.093) H00{(0.053)
 H5A(0.074) H5B(0.074) H5C(0.074) H6A(0.083) H6B(0.083) H6C(0.083) H51C(0.121)
 H51D(0.121) H52C(0.122) H52D(0.122) H53C(0.109) H53D(0.109) H50C(0.133)
 H50D(0.133)
 Fixed X: H00J(0.541046) H00L(0.709344) H00M(1.091192) H00N(0.577283)
 H00P(0.491255) H00Q(0.871499) H00R(1.125178) H00S(0.856507) H00T(1.034384)
 H00U(0.600585) H00A(0.79154) H00B(0.821737) H00C(0.882548) H00W(0.796798)
 H00X(0.749359) H00D(0.756853) H00E(0.737605) H00F(0.715744) H00Z(0.778123)
 H010(0.833966) H011(0.666846) H01A(0.997062) H01B(0.929972) H01C(0.962724)
 H01D(0.816724) H01E(0.763366) H01F(0.855403) H01G(0.76078) H01H(0.676752)
 H01I(0.688672) H53A(0.452836) H53B(0.395368) H01J(0.631882) H01K(0.615209)
 H01L(0.663729) H01M(0.941448) H01N(0.905233) H01O(0.898241) H50A(0.544757)
 H50B(0.606063) H52A(0.396237) H52B(0.382696) H01P(0.823336) H15a(0.888126)
 H01R(0.833423) H01S(0.910542) H01T(0.864408) H01U(0.95458) H51A(0.491562)
 H51B(0.518063) H0A(0.946229) H0B(1.001122) H0C(1.014312) H1(0.952804)
 H2A(0.637354) H2B(0.62056) H2C(0.661255) H3(0.75349) H4A(0.786542)
 H4B(0.701236) H4C(0.712522) H00{(0.773737) H5A(0.878955) H5B(0.898511)
 H5C(0.937515) H6A(0.874791) H6B(0.846453) H6C(0.78484) H51C(0.565805)
 H51D(0.481826) H52C(0.445589) H52D(0.530194) H53C(0.475804) H53D(0.407629)
 H50C(0.567231) H50D(0.594721)
 Fixed Y: H00J(0.837834) H00L(1.059928) H00M(0.815676) H00N(1.112147)
 H00P(1.002625) H00Q(1.138502) H00R(0.636357) H00S(0.591666) H00T(0.552146)
 H00U(0.707899) H00A(0.875177) H00B(0.976732) H00C(0.892771) H00W(0.481142)
 H00X(0.577935) H00D(1.220045) H00E(1.171629) H00F(1.071231) H00Z(0.887597)
 H010(1.246933) H011(0.538899) H01A(1.230423) H01B(1.31407) H01C(1.373123)
 H01D(0.781734) H01E(0.672572) H01F(0.652025) H01G(0.480854) H01H(0.453359)
 H01I(0.574981) H53A(0.702462) H53B(0.806697) H01J(0.762518) H01K(0.63631)
 H01L(0.771219) H01M(0.831176) H01N(0.950023) H01O(0.964559) H50A(1.074593)
 H50B(0.953338) H52A(0.810487) H52B(0.955688) H01P(1.211561) H15a(1.331676)
 H01R(1.326188) H01S(1.289471) H01T(1.143918) H01U(1.14246) H51A(1.029089)
 H51B(0.87016) H0A(1.293644) H0B(1.326722) H0C(1.186495) H1(1.130855)
 H2A(0.688807) H2B(0.568046) H2C(0.712267) H3(0.525202) H4A(0.432819)
 H4B(0.387601) H4C(0.51148) H00{(0.932958) H5A(1.03483) H5B(1.036147)
 H5C(0.920698) H6A(0.721662) H6B(0.856058) H6C(0.74108) H51C(1.003035)
 H51D(1.056197) H52C(0.837105) H52D(0.770802) H53C(0.692227) H53D(0.807235)
 H50C(1.028106) H50D(0.87047)
 Fixed Z: H00J(0.665797) H00L(0.544749) H00M(0.674975) H00N(0.537564)
 H00P(0.599553) H00Q(0.749869) H00R(0.612253) H00S(0.695846) H00T(0.545059)
 H00U(0.734121) H00A(0.763168) H00B(0.812433) H00C(0.775934) H00W(0.770748)
 H00X(0.471411) H00D(0.702462) H00E(0.764314) H00F(0.712628) H00Z(0.462022)
 H010(0.63832) H011(0.789612) H01A(0.676538) H01B(0.707091) H01C(0.650032)
 H01D(0.376458) H01E(0.408669) H01F(0.409705) H01G(0.563604) H01H(0.53574)
 H01I(0.581423) H53A(0.800166) H53B(0.765689) H01J(0.513895) H01K(0.470908)
 H01L(0.452157) H01M(0.460559) H01N(0.4993) H01O(0.432996) H50A(0.786322)
 H50B(0.803487) H52A(0.873261) H52B(0.839363) H01P(0.577891) H15a(0.573978)
 H01R(0.626491) H01S(0.559553) H01T(0.551766) H01U(0.569302) H51A(0.884285)
 H51B(0.89931) H0A(0.699588) H0B(0.648743) H0C(0.684948) H1(0.600584)
 H2A(0.534992) H2B(0.48964) H2C(0.471852) H3(0.481297) H4A(0.572236)
 H4B(0.551256) H4C(0.596053) H00{(0.456662) H5A(0.506708) H5B(0.442054)
 H5C(0.482656) H6A(0.413118) H6B(0.377645) H6C(0.396852) H51C(0.890254)
 H51D(0.867714) H52C(0.896807) H52D(0.887002) H53C(0.806265) H53D(0.807254)
 H50C(0.81171) H50D(0.827275)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.68079(2) 0.28564(4) 0.90496(2) 0.04920(12) Uani 1 1 d . . . . .
Ni1 Ni 0.81425(3) 0.85312(7) 0.60798(2) 0.03650(15) Uani 1 1 d . . . . .
P2 P 0.87089(6) 1.01561(12) 0.66404(4) 0.0381(2) Uani 1 1 d . . . . .
P1 P 0.8085(4) 0.7617(8) 0.5243(3) 0.0319(10) Uani 0.485(15) 1 d . U P A 1
F6 F 0.60935(17) 0.2875(3) 0.84290(11) 0.0610(7) Uani 1 1 d . . . . .
F4 F 0.65085(17) 0.4748(3) 0.92187(13) 0.0666(8) Uani 1 1 d . . . . .
F1 F 0.75202(18) 0.2879(4) 0.96730(11) 0.0692(8) Uani 1 1 d . . . . .
F3 F 0.75941(17) 0.3569(4) 0.85856(12) 0.0673(8) Uani 1 1 d . . . . .
F2 F 0.71111(19) 0.0984(4) 0.88807(12) 0.0681(8) Uani 1 1 d . . . . .
F5 F 0.60206(18) 0.2174(4) 0.95183(12) 0.0674(8) Uani 1 1 d . . . . .
O2 O 0.95648(18) 0.9440(4) 0.68321(13) 0.0536(8) Uani 1 1 d . . . . .
O1 O 0.8894(2) 0.6340(4) 0.52850(14) 0.0594(9) Uani 1 1 d . . . . .
N31 N 0.7667(2) 0.7126(4) 0.67062(14) 0.0420(8) Uani 1 1 d . . . . .
N21 N 0.7046(2) 0.9164(4) 0.60614(13) 0.0380(7) Uani 1 1 d . . . . .
C1 C 0.9200(2) 0.7855(5) 0.60743(17) 0.0391(9) Uani 1 1 d . . . . .
O3 O 0.5042(3) 0.8776(5) 0.77320(18) 0.0863(13) Uani 1 1 d D U . . .
C6 C 0.9778(3) 0.8343(5) 0.64596(17) 0.0403(9) Uani 1 1 d . . . . .
C23 C 0.6545(2) 0.8513(5) 0.64227(16) 0.0403(9) Uani 1 1 d . . . . .
C22 C 0.5746(3) 0.8825(5) 0.64066(19) 0.0474(11) Uani 1 1 d . . . . .
H00J H 0.541046 0.837834 0.665797 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6911(3) 0.7443(5) 0.68133(17) 0.0436(10) Uani 1 1 d . . . . .
C19 C 0.6749(3) 1.0135(5) 0.56876(17) 0.0422(10) Uani 1 1 d . . . . .
H00L H 0.709344 1.059928 0.544749 0.051 Uiso 1 1 calc R U . . .
C5 C 1.0542(3) 0.7806(5) 0.64840(19) 0.0463(10) Uani 1 1 d . . . . .
H00M H 1.091192 0.815676 0.674975 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5961(3) 1.0466(5) 0.56461(19) 0.0481(10) Uani 1 1 d . . . . .
H00N H 0.577283 1.112147 0.537564 0.058 Uiso 1 1 calc R U . . .
C2 C 0.9447(3) 0.6801(5) 0.56960(18) 0.0464(10) Uani 1 1 d . . . . .
C21 C 0.5450(3) 0.9809(5) 0.6013(2) 0.0512(11) Uani 1 1 d . . . . .
H00P H 0.491255 1.002625 0.599553 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8346(3) 1.0670(6) 0.73368(18) 0.0524(12) Uani 1 1 d . . . . .
H00Q H 0.871499 1.138502 0.749869 0.063 Uiso 1 1 calc R U . . .
C4 C 1.0743(3) 0.6743(5) 0.6107(2) 0.0503(11) Uani 1 1 d . . . . .
H00R H 1.125178 0.636357 0.612253 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8045(3) 0.6151(6) 0.70360(18) 0.0525(12) Uani 1 1 d . . . . .
H00S H 0.856507 0.591666 0.695846 0.063 Uiso 1 1 calc R U . . .
C3 C 1.0204(3) 0.6232(5) 0.5707(2) 0.0518(11) Uani 1 1 d . . . . .
H00T H 1.034384 0.552146 0.545059 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6524(3) 0.6823(7) 0.7265(2) 0.0669(15) Uani 1 1 d . . . . .
H00U H 0.600585 0.707899 0.734121 0.080 Uiso 1 1 calc R U . . .
C18 C 0.8324(3) 0.9413(7) 0.77513(19) 0.0670(15) Uani 1 1 d . . . . .
H00A H 0.791540 0.875177 0.763168 0.100 Uiso 1 1 calc R U . . .
H00B H 0.821737 0.976732 0.812433 0.100 Uiso 1 1 calc R U . . .
H00C H 0.882548 0.892771 0.775934 0.100 Uiso 1 1 calc R U . . .
C27 C 0.7692(4) 0.5482(7) 0.7485(2) 0.0705(16) Uani 1 1 d . . . . .
H00W H 0.796798 0.481142 0.770748 0.085 Uiso 1 1 calc R U . . .
C8b C 0.7302(10) 0.6334(15) 0.5036(6) 0.043(3) Uani 0.485(15) 1 d . U P A 1
H00X H 0.749359 0.577935 0.471411 0.051 Uiso 0.485(15) 1 calc R U P A 1
C16 C 0.7537(4) 1.1392(8) 0.7277(2) 0.0794(18) Uani 1 1 d . . . . .
H00D H 0.756853 1.220045 0.702462 0.119 Uiso 1 1 calc R U . . .
H00E H 0.737605 1.171629 0.764314 0.119 Uiso 1 1 calc R U . . .
H00F H 0.715744 1.071231 0.712628 0.119 Uiso 1 1 calc R U . . .
C11a C 0.8209(11) 0.8163(15) 0.4640(7) 0.046(3) Uani 0.515(15) 1 d . U P A 2
H00Z H 0.778123 0.887597 0.462022 0.055 Uiso 0.515(15) 1 calc R U P A 2
C14b C 0.8845(9) 1.1959(15) 0.6357(5) 0.045(3) Uani 0.518(13) 1 d . U P B 1
H010 H 0.833966 1.246933 0.638320 0.054 Uiso 0.518(13) 1 calc R U P B 1
C26 C 0.6920(4) 0.5829(8) 0.7596(2) 0.084(2) Uani 1 1 d . . . . .
H011 H 0.666846 0.538899 0.789612 0.101 Uiso 1 1 calc R U . . .
C13b C 0.9502(19) 1.288(3) 0.6709(13) 0.068(6) Uani 0.518(13) 1 d . U P B 1
H01A H 0.997062 1.230423 0.676538 0.103 Uiso 0.518(13) 1 calc R U P B 1
H01B H 0.929972 1.314070 0.707091 0.103 Uiso 0.518(13) 1 calc R U P B 1
H01C H 0.962724 1.373123 0.650032 0.103 Uiso 0.518(13) 1 calc R U P B 1
C10a C 0.8134(9) 0.7216(15) 0.4095(4) 0.054(3) Uani 0.515(15) 1 d . U P A 2
H01D H 0.816724 0.781734 0.376458 0.081 Uiso 0.515(15) 1 calc R U P A 2
H01E H 0.763366 0.672572 0.408669 0.081 Uiso 0.515(15) 1 calc R U P A 2
H01F H 0.855403 0.652025 0.409705 0.081 Uiso 0.515(15) 1 calc R U P A 2
C7b C 0.7125(11) 0.5257(17) 0.5504(7) 0.057(3) Uani 0.485(15) 1 d . U P A 1
H01G H 0.760780 0.480854 0.563604 0.085 Uiso 0.485(15) 1 calc R U P A 1
H01H H 0.676752 0.453359 0.535740 0.085 Uiso 0.485(15) 1 calc R U P A 1
H01I H 0.688672 0.574981 0.581423 0.085 Uiso 0.485(15) 1 calc R U P A 1
C32a C 0.4394(7) 0.8026(13) 0.7930(4) 0.067(3) Uani 0.567(11) 1 d D U P C 1
H53A H 0.452836 0.702462 0.800166 0.081 Uiso 0.567(11) 1 calc R U P C 1
H53B H 0.395368 0.806697 0.765689 0.081 Uiso 0.567(11) 1 calc R U P C 1
C9b C 0.6530(9) 0.7079(16) 0.4832(7) 0.059(3) Uani 0.485(15) 1 d . U P A 1
H01J H 0.631882 0.762518 0.513895 0.089 Uiso 0.485(15) 1 calc R U P A 1
H01K H 0.615209 0.636310 0.470908 0.089 Uiso 0.485(15) 1 calc R U P A 1
H01L H 0.663729 0.771219 0.452157 0.089 Uiso 0.485(15) 1 calc R U P A 1
C12a C 0.8986(8) 0.8980(16) 0.4642(5) 0.059(3) Uani 0.515(15) 1 d . U P A 2
H01M H 0.941448 0.831176 0.460559 0.088 Uiso 0.515(15) 1 calc R U P A 2
H01N H 0.905233 0.950023 0.499300 0.088 Uiso 0.515(15) 1 calc R U P A 2
H01O H 0.898241 0.964559 0.432996 0.088 Uiso 0.515(15) 1 calc R U P A 2
C29b C 0.5507(11) 0.9802(17) 0.8037(5) 0.076(4) Uani 0.433(11) 1 d D U P C 2
H50A H 0.544757 1.074593 0.786322 0.091 Uiso 0.433(11) 1 calc R U P C 2
H50B H 0.606063 0.953338 0.803487 0.091 Uiso 0.433(11) 1 calc R U P C 2
C31a C 0.4194(6) 0.8771(11) 0.8467(4) 0.079(3) Uani 0.567(11) 1 d D U P C 1
H52A H 0.396237 0.810487 0.873261 0.095 Uiso 0.567(11) 1 calc R U P C 1
H52B H 0.382696 0.955688 0.839363 0.095 Uiso 0.567(11) 1 calc R U P C 1
C01A C 0.8608(7) 1.2692(12) 0.5993(5) 0.056(3) Uani 0.482(13) 1 d . . P B 2
H01P H 0.823336 1.211561 0.577891 0.084 Uiso 0.482(13) 1 calc R U P B 2
H15a H 0.888126 1.331676 0.573978 0.084 Uiso 0.482(13) 1 calc R U P B 2
H01R H 0.833423 1.326188 0.626491 0.084 Uiso 0.482(13) 1 calc R U P B 2
C15b C 0.9054(6) 1.1926(11) 0.5733(4) 0.055(3) Uani 0.518(13) 1 d . . P B 1
H01S H 0.910542 1.289471 0.559553 0.082 Uiso 0.518(13) 1 calc R U P B 1
H01T H 0.864408 1.143918 0.551766 0.082 Uiso 0.518(13) 1 calc R U P B 1
H01U H 0.954580 1.142460 0.569302 0.082 Uiso 0.518(13) 1 calc R U P B 1
C30a C 0.4970(8) 0.932(2) 0.8694(5) 0.105(4) Uani 0.567(11) 1 d D U P C 1
H51A H 0.491562 1.029089 0.884285 0.126 Uiso 0.567(11) 1 calc R U P C 1
H51B H 0.518063 0.870160 0.899310 0.126 Uiso 0.567(11) 1 calc R U P C 1
C13a C 0.975(2) 1.252(2) 0.6693(15) 0.065(6) Uani 0.482(13) 1 d . U P B 2
H0A H 0.946229 1.293644 0.699588 0.098 Uiso 0.482(13) 1 calc R U P B 2
H0B H 1.001122 1.326722 0.648743 0.098 Uiso 0.482(13) 1 calc R U P B 2
H0C H 1.014312 1.186495 0.684948 0.098 Uiso 0.482(13) 1 calc R U P B 2
C14a C 0.9199(9) 1.1718(16) 0.6301(6) 0.046(3) Uani 0.482(13) 1 d . U P B 2
H1 H 0.952804 1.130855 0.600584 0.056 Uiso 0.482(13) 1 calc R U P B 2
C9a C 0.6567(8) 0.6425(16) 0.5017(6) 0.055(3) Uani 0.515(15) 1 d . U P A 2
H2A H 0.637354 0.688807 0.534992 0.083 Uiso 0.515(15) 1 calc R U P A 2
H2B H 0.620560 0.568046 0.489640 0.083 Uiso 0.515(15) 1 calc R U P A 2
H2C H 0.661255 0.712267 0.471852 0.083 Uiso 0.515(15) 1 calc R U P A 2
C8a C 0.7374(9) 0.5769(15) 0.5153(6) 0.041(3) Uani 0.515(15) 1 d . U P A 2
H3 H 0.753490 0.525202 0.481297 0.049 Uiso 0.515(15) 1 calc R U P A 2
C7a C 0.7341(10) 0.4671(18) 0.5631(6) 0.062(3) Uani 0.515(15) 1 d . U P A 2
H4A H 0.786542 0.432819 0.572236 0.093 Uiso 0.515(15) 1 calc R U P A 2
H4B H 0.701236 0.387601 0.551256 0.093 Uiso 0.515(15) 1 calc R U P A 2
H4C H 0.712522 0.511480 0.596053 0.093 Uiso 0.515(15) 1 calc R U P A 2
P1a P 0.8114(4) 0.7153(8) 0.5301(3) 0.0327(10) Uani 0.515(15) 1 d . U P A 2
C11b C 0.8215(11) 0.8741(16) 0.4620(7) 0.044(3) Uani 0.485(15) 1 d . U P A 1
H00{ H 0.773737 0.932958 0.456662 0.053 Uiso 0.485(15) 1 calc R U P A 1
C12b C 0.8905(7) 0.9758(16) 0.4745(5) 0.049(3) Uani 0.485(15) 1 d . U P A 1
H5A H 0.878955 1.034830 0.506708 0.074 Uiso 0.485(15) 1 calc R U P A 1
H5B H 0.898511 1.036147 0.442054 0.074 Uiso 0.485(15) 1 calc R U P A 1
H5C H 0.937515 0.920698 0.482656 0.074 Uiso 0.485(15) 1 calc R U P A 1
C10b C 0.8329(9) 0.7905(17) 0.4074(5) 0.055(3) Uani 0.485(15) 1 d . U P A 1
H6A H 0.874791 0.721662 0.413118 0.083 Uiso 0.485(15) 1 calc R U P A 1
H6B H 0.846453 0.856058 0.377645 0.083 Uiso 0.485(15) 1 calc R U P A 1
H6C H 0.784840 0.741080 0.396852 0.083 Uiso 0.485(15) 1 calc R U P A 1
C30b C 0.5225(14) 0.9836(16) 0.8634(6) 0.101(4) Uani 0.433(11) 1 d D U P C 2
H51C H 0.565805 1.003035 0.890254 0.121 Uiso 0.433(11) 1 calc R U P C 2
H51D H 0.481826 1.056197 0.867714 0.121 Uiso 0.433(11) 1 calc R U P C 2
C31b C 0.4900(14) 0.8357(16) 0.8717(5) 0.102(4) Uani 0.433(11) 1 d D U P C 2
H52C H 0.445589 0.837105 0.896807 0.122 Uiso 0.433(11) 1 calc R U P C 2
H52D H 0.530194 0.770802 0.887002 0.122 Uiso 0.433(11) 1 calc R U P C 2
C32b C 0.4642(13) 0.793(2) 0.8124(6) 0.091(4) Uani 0.433(11) 1 d D U P C 2
H53C H 0.475804 0.692227 0.806265 0.109 Uiso 0.433(11) 1 calc R U P C 2
H53D H 0.407629 0.807235 0.807254 0.109 Uiso 0.433(11) 1 calc R U P C 2
C29a C 0.5490(9) 0.931(2) 0.8197(6) 0.111(4) Uani 0.567(11) 1 d D U P C 1
H50C H 0.567231 1.028106 0.811710 0.133 Uiso 0.567(11) 1 calc R U P C 1
H50D H 0.594721 0.870470 0.827275 0.133 Uiso 0.567(11) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F6 1.867(3) . ?
Sb1 F4 1.873(3) . ?
Sb1 F1 1.870(3) . ?
Sb1 F3 1.868(3) . ?
Sb1 F2 1.858(3) . ?
Sb1 F5 1.866(3) . ?
Ni1 P2 2.2034(12) . ?
Ni1 P1 2.145(7) . ?
Ni1 N31 2.144(4) . ?
Ni1 N21 1.944(3) . ?
Ni1 C1 1.896(4) . ?
Ni1 P1a 2.235(6) . ?
P2 O2 1.643(3) . ?
P2 C17 1.832(4) . ?
P2 C14b 1.819(14) . ?
P2 C14a 1.862(14) . ?
P1 O1 1.810(8) . ?
P1 C8b 1.835(16) . ?
P1 C11b 1.818(16) . ?
O2 C6 1.398(5) . ?
O1 C2 1.392(5) . ?
O1 P1a 1.521(8) . ?
N31 C24 1.343(6) . ?
N31 C28 1.342(6) . ?
N21 C23 1.361(5) . ?
N21 C19 1.346(6) . ?
C1 C6 1.389(6) . ?
C1 C2 1.395(6) . ?
O3 C32a 1.391(10) . ?
O3 C29b 1.415(11) . ?
O3 C32b 1.400(13) . ?
O3 C29a 1.402(12) . ?
C6 C5 1.384(6) . ?
C23 C22 1.381(6) . ?
C23 C24 1.477(6) . ?
C22 H00J 0.9300 . ?
C22 C21 1.384(7) . ?
C24 C25 1.391(6) . ?
C19 H00L 0.9300 . ?
C19 C20 1.368(6) . ?
C5 H00M 0.9300 . ?
C5 C4 1.378(7) . ?
C20 H00N 0.9300 . ?
C20 C21 1.383(6) . ?
C2 C3 1.384(7) . ?
C21 H00P 0.9300 . ?
C17 H00Q 0.9800 . ?
C17 C18 1.522(7) . ?
C17 C16 1.526(7) . ?
C4 H00R 0.9300 . ?
C4 C3 1.374(7) . ?
C28 H00S 0.9300 . ?
C28 C27 1.377(7) . ?
C3 H00T 0.9300 . ?
C25 H00U 0.9300 . ?
C25 C26 1.369(8) . ?
C18 H00A 0.9600 . ?
C18 H00B 0.9600 . ?
C18 H00C 0.9600 . ?
C27 H00W 0.9300 . ?
C27 C26 1.377(8) . ?
C8b H00X 0.9800 . ?
C8b C7b 1.524(17) . ?
C8b C9b 1.541(19) . ?
C16 H00D 0.9600 . ?
C16 H00E 0.9600 . ?
C16 H00F 0.9600 . ?
C11a H00Z 0.9800 . ?
C11a C10a 1.557(18) . ?
C11a C12a 1.52(2) . ?
C11a P1a 1.830(17) . ?
C14b H010 0.9800 . ?
C14b C13b 1.61(4) . ?
C14b C15b 1.521(16) . ?
C26 H011 0.9300 . ?
C13b H01A 0.9600 . ?
C13b H01B 0.9600 . ?
C13b H01C 0.9600 . ?
C10a H01D 0.9600 . ?
C10a H01E 0.9600 . ?
C10a H01F 0.9600 . ?
C7b H01G 0.9600 . ?
C7b H01H 0.9600 . ?
C7b H01I 0.9600 . ?
C32a H53A 0.9700 . ?
C32a H53B 0.9700 . ?
C32a C31a 1.490(9) . ?
C9b H01J 0.9600 . ?
C9b H01K 0.9600 . ?
C9b H01L 0.9600 . ?
C12a H01M 0.9600 . ?
C12a H01N 0.9600 . ?
C12a H01O 0.9600 . ?
C29b H50A 0.9700 . ?
C29b H50B 0.9700 . ?
C29b C30b 1.499(9) . ?
C31a H52A 0.9700 . ?
C31a H52B 0.9700 . ?
C31a C30a 1.491(7) . ?
C01A H01P 0.9600 . ?
C01A H15a 0.9600 . ?
C01A H01R 0.9600 . ?
C01A C14a 1.52(2) . ?
C15b H01S 0.9600 . ?
C15b H01T 0.9600 . ?
C15b H01U 0.9600 . ?
C30a H51A 0.9700 . ?
C30a H51B 0.9700 . ?
C30a C29a 1.486(9) . ?
C13a H0A 0.9600 . ?
C13a H0B 0.9600 . ?
C13a H0C 0.9600 . ?
C13a C14a 1.49(3) . ?
C14a H1 0.9800 . ?
C9a H2A 0.9600 . ?
C9a H2B 0.9600 . ?
C9a H2C 0.9600 . ?
C9a C8a 1.519(18) . ?
C8a H3 0.9800 . ?
C8a C7a 1.520(16) . ?
C8a P1a 1.820(14) . ?
C7a H4A 0.9600 . ?
C7a H4B 0.9600 . ?
C7a H4C 0.9600 . ?
C11b H00{ 0.9800 . ?
C11b C12b 1.52(2) . ?
C11b C10b 1.518(19) . ?
C12b H5A 0.9600 . ?
C12b H5B 0.9600 . ?
C12b H5C 0.9600 . ?
C10b H6A 0.9600 . ?
C10b H6B 0.9600 . ?
C10b H6C 0.9600 . ?
C30b H51C 0.9700 . ?
C30b H51D 0.9700 . ?
C30b C31b 1.493(7) . ?
C31b H52C 0.9700 . ?
C31b H52D 0.9700 . ?
C31b C32b 1.501(10) . ?
C32b H53C 0.9700 . ?
C32b H53D 0.9700 . ?
C29a H50C 0.9700 . ?
C29a H50D 0.9700 . ?

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
F6 Sb1 F4 89.15(13) . . ?
F6 Sb1 F1 178.82(15) . . ?
F6 Sb1 F3 89.68(13) . . ?
F1 Sb1 F4 89.68(14) . . ?
F3 Sb1 F4 89.69(14) . . ?
F3 Sb1 F1 90.11(13) . . ?
F2 Sb1 F6 90.99(13) . . ?
F2 Sb1 F4 179.64(15) . . ?
F2 Sb1 F1 90.18(14) . . ?
F2 Sb1 F3 89.98(14) . . ?
F2 Sb1 F5 90.93(14) . . ?
F5 Sb1 F6 90.54(14) . . ?
F5 Sb1 F4 89.40(14) . . ?
F5 Sb1 F1 89.65(14) . . ?
F5 Sb1 F3 179.06(15) . . ?
P2 Ni1 P1a 151.78(19) . . ?
P1 Ni1 P2 145.8(2) . . ?
N31 Ni1 P2 99.76(10) . . ?
N31 Ni1 P1 112.6(2) . . ?
N31 Ni1 P1a 102.5(2) . . ?
N21 Ni1 P2 101.73(10) . . ?
N21 Ni1 P1 94.7(2) . . ?
N21 Ni1 N31 79.70(14) . . ?
N21 Ni1 P1a 99.1(2) . . ?
C1 Ni1 P2 80.67(13) . . ?
C1 Ni1 P1 83.1(2) . . ?
C1 Ni1 N31 100.22(16) . . ?
C1 Ni1 N21 177.59(16) . . ?
C1 Ni1 P1a 78.5(2) . . ?
O2 P2 Ni1 104.52(12) . . ?
O2 P2 C17 100.1(2) . . ?
O2 P2 C14b 110.7(5) . . ?
O2 P2 C14a 91.9(5) . . ?
C17 P2 Ni1 124.26(17) . . ?
C17 P2 C14a 110.3(5) . . ?
C14b P2 Ni1 117.8(4) . . ?
C14b P2 C17 98.0(4) . . ?
C14a P2 Ni1 117.8(4) . . ?
O1 P1 Ni1 101.3(4) . . ?
O1 P1 C8b 97.3(5) . . ?
O1 P1 C11b 108.0(7) . . ?
C8b P1 Ni1 120.8(6) . . ?
C11b P1 Ni1 120.7(5) . . ?
C11b P1 C8b 105.2(8) . . ?
C6 O2 P2 111.4(3) . . ?
C2 O1 P1 109.1(3) . . ?
C2 O1 P1a 113.3(4) . . ?
C24 N31 Ni1 112.1(3) . . ?
C28 N31 Ni1 128.8(3) . . ?
C28 N31 C24 118.6(4) . . ?
C23 N21 Ni1 117.7(3) . . ?
C19 N21 Ni1 123.6(3) . . ?
C19 N21 C23 118.6(4) . . ?
C6 C1 Ni1 122.2(3) . . ?
C6 C1 C2 115.3(4) . . ?
C2 C1 Ni1 122.5(3) . . ?
C32a O3 C29a 109.1(8) . . ?
C32b O3 C29b 108.2(8) . . ?
C1 C6 O2 117.2(4) . . ?
C5 C6 O2 119.6(4) . . ?
C5 C6 C1 123.2(4) . . ?
N21 C23 C22 121.2(4) . . ?
N21 C23 C24 115.5(4) . . ?
C22 C23 C24 123.3(4) . . ?
C23 C22 H00J 120.3 . . ?
C23 C22 C21 119.4(4) . . ?
C21 C22 H00J 120.3 . . ?
N31 C24 C23 114.4(4) . . ?
N31 C24 C25 121.8(4) . . ?
C25 C24 C23 123.8(4) . . ?
N21 C19 H00L 118.6 . . ?
N21 C19 C20 122.7(4) . . ?
C20 C19 H00L 118.6 . . ?
C6 C5 H00M 120.7 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H00M 120.7 . . ?
C19 C20 H00N 120.5 . . ?
C19 C20 C21 118.9(4) . . ?
C21 C20 H00N 120.5 . . ?
O1 C2 C1 116.8(4) . . ?
C3 C2 O1 119.8(4) . . ?
C3 C2 C1 123.3(4) . . ?
C22 C21 H00P 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H00P 120.4 . . ?
P2 C17 H00Q 107.3 . . ?
C18 C17 P2 113.0(4) . . ?
C18 C17 H00Q 107.3 . . ?
C18 C17 C16 110.8(5) . . ?
C16 C17 P2 110.9(3) . . ?
C16 C17 H00Q 107.3 . . ?
C5 C4 H00R 119.4 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H00R 119.4 . . ?
N31 C28 H00S 118.7 . . ?
N31 C28 C27 122.6(5) . . ?
C27 C28 H00S 118.7 . . ?
C2 C3 H00T 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H00T 120.8 . . ?
C24 C25 H00U 120.7 . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 H00U 120.7 . . ?
C17 C18 H00A 109.5 . . ?
C17 C18 H00B 109.5 . . ?
C17 C18 H00C 109.5 . . ?
H00A C18 H00B 109.5 . . ?
H00A C18 H00C 109.5 . . ?
H00B C18 H00C 109.5 . . ?
C28 C27 H00W 120.8 . . ?
C26 C27 C28 118.4(5) . . ?
C26 C27 H00W 120.8 . . ?
P1 C8b H00X 107.0 . . ?
C7b C8b P1 113.0(10) . . ?
C7b C8b H00X 107.0 . . ?
C7b C8b C9b 109.6(14) . . ?
C9b C8b P1 112.9(8) . . ?
C9b C8b H00X 107.0 . . ?
C17 C16 H00D 109.5 . . ?
C17 C16 H00E 109.5 . . ?
C17 C16 H00F 109.5 . . ?
H00D C16 H00E 109.5 . . ?
H00D C16 H00F 109.5 . . ?
H00E C16 H00F 109.5 . . ?
C10a C11a H00Z 107.5 . . ?
C10a C11a P1a 113.9(8) . . ?
C12a C11a H00Z 107.5 . . ?
C12a C11a C10a 109.5(13) . . ?
C12a C11a P1a 110.6(11) . . ?
P1a C11a H00Z 107.5 . . ?
P2 C14b H010 107.5 . . ?
C13b C14b P2 113.0(12) . . ?
C13b C14b H010 107.5 . . ?
C15b C14b P2 111.8(9) . . ?
C15b C14b H010 107.5 . . ?
C15b C14b C13b 109.3(15) . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H011 120.0 . . ?
C27 C26 H011 120.0 . . ?
C14b C13b H01A 109.5 . . ?
C14b C13b H01B 109.5 . . ?
C14b C13b H01C 109.5 . . ?
H01A C13b H01B 109.5 . . ?
H01A C13b H01C 109.5 . . ?
H01B C13b H01C 109.5 . . ?
C11a C10a H01D 109.5 . . ?
C11a C10a H01E 109.5 . . ?
C11a C10a H01F 109.5 . . ?
H01D C10a H01E 109.5 . . ?
H01D C10a H01F 109.5 . . ?
H01E C10a H01F 109.5 . . ?
C8b C7b H01G 109.5 . . ?
C8b C7b H01H 109.5 . . ?
C8b C7b H01I 109.5 . . ?
H01G C7b H01H 109.5 . . ?
H01G C7b H01I 109.5 . . ?
H01H C7b H01I 109.5 . . ?
O3 C32a H53A 110.8 . . ?
O3 C32a H53B 110.8 . . ?
O3 C32a C31a 104.7(7) . . ?
H53A C32a H53B 108.9 . . ?
C31a C32a H53A 110.8 . . ?
C31a C32a H53B 110.8 . . ?
C8b C9b H01J 109.5 . . ?
C8b C9b H01K 109.5 . . ?
C8b C9b H01L 109.5 . . ?
H01J C9b H01K 109.5 . . ?
H01J C9b H01L 109.5 . . ?
H01K C9b H01L 109.5 . . ?
C11a C12a H01M 109.5 . . ?
C11a C12a H01N 109.5 . . ?
C11a C12a H01O 109.5 . . ?
H01M C12a H01N 109.5 . . ?
H01M C12a H01O 109.5 . . ?
H01N C12a H01O 109.5 . . ?
O3 C29b H50A 110.2 . . ?
O3 C29b H50B 110.2 . . ?
O3 C29b C30b 107.6(9) . . ?
H50A C29b H50B 108.5 . . ?
C30b C29b H50A 110.2 . . ?
C30b C29b H50B 110.2 . . ?
C32a C31a H52A 111.0 . . ?
C32a C31a H52B 111.0 . . ?
C32a C31a C30a 104.0(7) . . ?
H52A C31a H52B 109.0 . . ?
C30a C31a H52A 111.0 . . ?
C30a C31a H52B 111.0 . . ?
H01P C01A H15a 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H15a C01A H01R 109.5 . . ?
C14a C01A H01P 109.5 . . ?
C14a C01A H15a 109.5 . . ?
C14a C01A H01R 109.5 . . ?
C14b C15b H01S 109.5 . . ?
C14b C15b H01T 109.5 . . ?
C14b C15b H01U 109.5 . . ?
H01S C15b H01T 109.5 . . ?
H01S C15b H01U 109.5 . . ?
H01T C15b H01U 109.5 . . ?
C31a C30a H51A 110.8 . . ?
C31a C30a H51B 110.8 . . ?
H51A C30a H51B 108.9 . . ?
C29a C30a C31a 104.6(7) . . ?
C29a C30a H51A 110.8 . . ?
C29a C30a H51B 110.8 . . ?
H0A C13a H0B 109.5 . . ?
H0A C13a H0C 109.5 . . ?
H0B C13a H0C 109.5 . . ?
C14a C13a H0A 109.5 . . ?
C14a C13a H0B 109.5 . . ?
C14a C13a H0C 109.5 . . ?
P2 C14a H1 105.8 . . ?
C01A C14a P2 111.9(10) . . ?
C01A C14a H1 105.8 . . ?
C13a C14a P2 113.6(15) . . ?
C13a C14a C01A 113.1(13) . . ?
C13a C14a H1 105.8 . . ?
H2A C9a H2B 109.5 . . ?
H2A C9a H2C 109.5 . . ?
H2B C9a H2C 109.5 . . ?
C8a C9a H2A 109.5 . . ?
C8a C9a H2B 109.5 . . ?
C8a C9a H2C 109.5 . . ?
C9a C8a H3 107.1 . . ?
C9a C8a C7a 111.9(11) . . ?
C9a C8a P1a 111.5(9) . . ?
C7a C8a H3 107.1 . . ?
C7a C8a P1a 111.8(10) . . ?
P1a C8a H3 107.1 . . ?
C8a C7a H4A 109.5 . . ?
C8a C7a H4B 109.5 . . ?
C8a C7a H4C 109.5 . . ?
H4A C7a H4B 109.5 . . ?
H4A C7a H4C 109.5 . . ?
H4B C7a H4C 109.5 . . ?
O1 P1a Ni1 107.9(4) . . ?
O1 P1a C11a 97.7(7) . . ?
O1 P1a C8a 103.7(5) . . ?
C11a P1a Ni1 113.9(5) . . ?
C8a P1a Ni1 123.9(6) . . ?
C8a P1a C11a 106.1(7) . . ?
P1 C11b H00{ 107.6 . . ?
C12b C11b P1 108.1(11) . . ?
C12b C11b H00{ 107.6 . . ?
C10b C11b P1 114.3(9) . . ?
C10b C11b H00{ 107.6 . . ?
C10b C11b C12b 111.3(13) . . ?
C11b C12b H5A 109.5 . . ?
C11b C12b H5B 109.5 . . ?
C11b C12b H5C 109.5 . . ?
H5A C12b H5B 109.5 . . ?
H5A C12b H5C 109.5 . . ?
H5B C12b H5C 109.5 . . ?
C11b C10b H6A 109.5 . . ?
C11b C10b H6B 109.5 . . ?
C11b C10b H6C 109.5 . . ?
H6A C10b H6B 109.5 . . ?
H6A C10b H6C 109.5 . . ?
H6B C10b H6C 109.5 . . ?
C29b C30b H51C 111.1 . . ?
C29b C30b H51D 111.1 . . ?
H51C C30b H51D 109.0 . . ?
C31b C30b C29b 103.4(8) . . ?
C31b C30b H51C 111.1 . . ?
C31b C30b H51D 111.1 . . ?
C30b C31b H52C 111.3 . . ?
C30b C31b H52D 111.3 . . ?
C30b C31b C32b 102.5(8) . . ?
H52C C31b H52D 109.2 . . ?
C32b C31b H52C 111.3 . . ?
C32b C31b H52D 111.3 . . ?
O3 C32b C31b 109.5(9) . . ?
O3 C32b H53C 109.8 . . ?
O3 C32b H53D 109.8 . . ?
C31b C32b H53C 109.8 . . ?
C31b C32b H53D 109.8 . . ?
H53C C32b H53D 108.2 . . ?
O3 C29a C30a 107.4(8) . . ?
O3 C29a H50C 110.2 . . ?
O3 C29a H50D 110.2 . . ?
C30a C29a H50C 110.2 . . ?
C30a C29a H50D 110.2 . . ?
H50C C29a H50D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P2 O2 C6 19.6(3) . . . . ?
Ni1 P2 C17 C18 60.2(4) . . . . ?
Ni1 P2 C17 C16 -64.9(5) . . . . ?
Ni1 P2 C14b C13b -160.8(11) . . . . ?
Ni1 P2 C14b C15b -37.0(11) . . . . ?
Ni1 P2 C14a C01A 67.0(11) . . . . ?
Ni1 P2 C14a C13a -163.5(12) . . . . ?
Ni1 P1 O1 C2 -25.7(4) . . . . ?
Ni1 P1 C8b C7b -40.6(12) . . . . ?
Ni1 P1 C8b C9b 84.5(11) . . . . ?
Ni1 P1 C11b C12b 43.3(13) . . . . ?
Ni1 P1 C11b C10b 167.9(10) . . . . ?
Ni1 N31 C24 C23 8.9(5) . . . . ?
Ni1 N31 C24 C25 -169.8(4) . . . . ?
Ni1 N31 C28 C27 169.3(4) . . . . ?
Ni1 N21 C23 C22 -175.2(3) . . . . ?
Ni1 N21 C23 C24 3.3(5) . . . . ?
Ni1 N21 C19 C20 173.7(3) . . . . ?
Ni1 C1 C6 O2 -4.4(5) . . . . ?
Ni1 C1 C6 C5 176.3(3) . . . . ?
Ni1 C1 C2 O1 5.2(6) . . . . ?
Ni1 C1 C2 C3 -176.1(4) . . . . ?
P2 Ni1 C1 C6 13.4(3) . . . . ?
P2 Ni1 C1 C2 -168.7(4) . . . . ?
P2 O2 C6 C1 -12.0(5) . . . . ?
P2 O2 C6 C5 167.4(3) . . . . ?
P1 Ni1 C1 C6 163.3(4) . . . . ?
P1 Ni1 C1 C2 -18.8(4) . . . . ?
P1 O1 C2 C1 15.7(6) . . . . ?
P1 O1 C2 C3 -163.2(4) . . . . ?
O2 P2 C17 C18 -55.3(4) . . . . ?
O2 P2 C17 C16 179.6(4) . . . . ?
O2 P2 C14b C13b -40.6(13) . . . . ?
O2 P2 C14b C15b 83.1(9) . . . . ?
O2 P2 C14a C01A 174.5(9) . . . . ?
O2 P2 C14a C13a -56.0(13) . . . . ?
O2 C6 C5 C4 -178.9(4) . . . . ?
O1 P1 C8b C7b 67.2(11) . . . . ?
O1 P1 C8b C9b -167.7(10) . . . . ?
O1 P1 C11b C12b -72.4(10) . . . . ?
O1 P1 C11b C10b 52.2(14) . . . . ?
O1 C2 C3 C4 177.9(4) . . . . ?
N31 Ni1 C1 C6 -84.9(4) . . . . ?
N31 Ni1 C1 C2 93.0(4) . . . . ?
N31 C24 C25 C26 -2.2(9) . . . . ?
N31 C28 C27 C26 0.2(9) . . . . ?
N21 C23 C22 C21 0.5(6) . . . . ?
N21 C23 C24 N31 -8.4(5) . . . . ?
N21 C23 C24 C25 170.3(5) . . . . ?
N21 C19 C20 C21 1.8(7) . . . . ?
C1 C6 C5 C4 0.4(7) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
O3 C32a C31a C30a -30.6(13) . . . . ?
O3 C29b C30b C31b 27(2) . . . . ?
C6 C1 C2 O1 -176.8(4) . . . . ?
C6 C1 C2 C3 2.0(7) . . . . ?
C6 C5 C4 C3 0.9(7) . . . . ?
C23 N21 C19 C20 -1.7(6) . . . . ?
C23 C22 C21 C20 -0.4(7) . . . . ?
C23 C24 C25 C26 179.3(6) . . . . ?
C22 C23 C24 N31 170.1(4) . . . . ?
C22 C23 C24 C25 -11.3(7) . . . . ?
C24 N31 C28 C27 -1.1(7) . . . . ?
C24 C23 C22 C21 -177.8(4) . . . . ?
C24 C25 C26 C27 1.2(10) . . . . ?
C19 N21 C23 C22 0.5(6) . . . . ?
C19 N21 C23 C24 179.0(4) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C5 C4 C3 C2 -0.7(7) . . . . ?
C2 O1 P1a Ni1 -8.5(5) . . . . ?
C2 O1 P1a C11a 109.7(6) . . . . ?
C2 O1 P1a C8a -141.6(6) . . . . ?
C2 C1 C6 O2 177.6(4) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
C17 P2 O2 C6 149.1(3) . . . . ?
C17 P2 C14b C13b 63.4(12) . . . . ?
C17 P2 C14b C15b -172.8(9) . . . . ?
C17 P2 C14a C01A -84.0(9) . . . . ?
C17 P2 C14a C13a 45.6(14) . . . . ?
C28 N31 C24 C23 -179.2(4) . . . . ?
C28 N31 C24 C25 2.1(7) . . . . ?
C28 C27 C26 C25 -0.3(11) . . . . ?
C8b P1 O1 C2 -149.2(6) . . . . ?
C8b P1 C11b C12b -175.5(10) . . . . ?
C8b P1 C11b C10b -51.0(14) . . . . ?
C14b P2 O2 C6 -108.3(5) . . . . ?
C14b P2 C17 C18 -168.1(6) . . . . ?
C14b P2 C17 C16 66.8(6) . . . . ?
C10a C11a P1a Ni1 -176.2(9) . . . . ?
C10a C11a P1a O1 70.3(12) . . . . ?
C10a C11a P1a C8a -36.5(14) . . . . ?
C32a O3 C29a C30a -19.3(18) . . . . ?
C32a C31a C30a C29a 18.9(16) . . . . ?
C12a C11a P1a Ni1 60.0(11) . . . . ?
C12a C11a P1a O1 -53.6(10) . . . . ?
C12a C11a P1a C8a -160.3(9) . . . . ?
C29b O3 C32b C31b -4(2) . . . . ?
C29b C30b C31b C32b -28(2) . . . . ?
C31a C30a C29a O3 -0.9(19) . . . . ?
C14a P2 O2 C6 -99.8(5) . . . . ?
C14a P2 C17 C18 -151.1(6) . . . . ?
C14a P2 C17 C16 83.8(7) . . . . ?
C9a C8a P1a Ni1 70.0(11) . . . . ?
C9a C8a P1a O1 -166.9(9) . . . . ?
C9a C8a P1a C11a -64.5(11) . . . . ?
C7a C8a P1a Ni1 -56.0(12) . . . . ?
C7a C8a P1a O1 67.1(10) . . . . ?
C7a C8a P1a C11a 169.4(10) . . . . ?
P1a Ni1 C1 C6 174.2(4) . . . . ?
P1a Ni1 C1 C2 -7.9(4) . . . . ?
P1a O1 C2 C1 3.4(6) . . . . ?
P1a O1 C2 C3 -175.4(5) . . . . ?
C11b P1 O1 C2 102.1(7) . . . . ?
C11b P1 C8b C7b 178.2(11) . . . . ?
C11b P1 C8b C9b -56.7(13) . . . . ?
C30b C31b C32b O3 21(2) . . . . ?
C32b O3 C29b C30b -15(2) . . . . ?
C29a O3 C32a C31a 31.4(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1e-naser8
_database_code_depnum_ccdc_archive 'CCDC 2071701'
loop_
_audit_author_name
_audit_author_address
'Rahimi N.'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
naser.rahimi@umontreal.ca
zargarian.davit@umontreal.ca
daniel.chartrand.1@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        POCN-Ni-bipy*-Ni-POCN
_chemical_formula_moiety         'C44 H62 N4 Ni2 O4 P2, C4 H8 O, 2(F6 Sb)'
_chemical_formula_sum            'C48 H70 F12 N4 Ni2 O5 P2 Sb2'
_chemical_formula_weight         1433.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3475(5)
_cell_length_b                   12.6233(4)
_cell_length_c                   24.3404(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.0150(10)
_cell_angle_gamma                90
_cell_volume                     5582.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    9.661
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.3322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1000 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.6364. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.089
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9252
_reflns_number_total             10576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         10576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+7.2269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C3(H3), C3A(H3A), C6(H6), C6A(H6A)
1.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13A(H13C,H13D), C14(H14A,H14B), C14A(H14C,H14D), C15(H15A,
 H15B), C15A(H15C,H15D), C16(H16C,H16D), C16A(H16A,H16B), C17(H17C,H17D),
 C17A(H17A,H17B), C1B(H,HA), C2B(HF,HG), C3B(HB,HC), C4B(HD,HE)
1.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C8A(H8A), C9(H9), C9A(H9A), C10(H10), C10A(H10A), C18(H18),
 C18A(H18A), C19(H19), C19A(H19A), C21(H21), C21A(H21A), C22(H22), C22A(H22A)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC),
 C4(H4B,H4A,H4C), C4A(H4AA,H4AB,H4AC), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.96009(3) 0.57628(4) 0.17211(2) 0.02409(13) Uani 1 1 d . . . . .
Ni1A Ni 0.50900(3) 0.33613(4) 0.39481(2) 0.02213(12) Uani 1 1 d . . . . .
P1 P 0.89776(5) 0.62200(7) 0.09537(4) 0.02731(18) Uani 1 1 d . . . . .
P1A P 0.52093(5) 0.16960(6) 0.40846(4) 0.02497(17) Uani 1 1 d . . . . .
O1 O 0.95163(13) 0.6928(2) 0.06050(10) 0.0306(5) Uani 1 1 d . . . . .
O1A O 0.46024(14) 0.13333(19) 0.44872(10) 0.0320(5) Uani 1 1 d . . . . .
O2 O 1.03432(15) 0.3004(2) 0.25930(10) 0.0348(6) Uani 1 1 d . . . . .
O2A O 0.43470(15) 0.6568(2) 0.30327(11) 0.0394(6) Uani 1 1 d . . . . .
N1 N 1.04870(15) 0.5218(2) 0.22648(11) 0.0259(6) Uani 1 1 d . . . . .
N1A N 0.46538(15) 0.4849(2) 0.38414(11) 0.0245(6) Uani 1 1 d . . . . .
N2 N 0.87895(15) 0.5204(2) 0.20665(11) 0.0270(6) Uani 1 1 d . . . . .
N2A N 0.58895(15) 0.3584(2) 0.35140(11) 0.0250(6) Uani 1 1 d . . . . .
C1 C 0.8329(2) 0.8089(4) 0.1209(2) 0.0506(11) Uani 1 1 d . . . . .
H1A H 0.848264 0.795252 0.159603 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.789639 0.852628 0.116728 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.871590 0.844723 0.105604 0.076 Uiso 1 1 calc GR . . . .
C1A C 0.6186(3) 0.1614(5) 0.5043(2) 0.0757(18) Uani 1 1 d . . . . .
H1AA H 0.629454 0.235505 0.501845 0.114 Uiso 1 1 calc GR . . . .
H1AB H 0.659406 0.126093 0.525697 0.114 Uiso 1 1 calc GR . . . .
H1AC H 0.575349 0.152431 0.521869 0.114 Uiso 1 1 calc GR . . . .
C2 C 0.7521(2) 0.6478(4) 0.11285(18) 0.0469(11) Uani 1 1 d . . . . .
H2A H 0.742481 0.581908 0.093508 0.070 Uiso 1 1 calc GR . . . .
H2B H 0.708824 0.691379 0.107111 0.070 Uiso 1 1 calc GR . . . .
H2C H 0.765153 0.634247 0.151793 0.070 Uiso 1 1 calc GR . . . .
C2A C 0.6705(2) 0.1280(4) 0.4137(2) 0.0602(14) Uani 1 1 d . . . . .
H2AA H 0.657036 0.104333 0.376202 0.090 Uiso 1 1 calc GR . . . .
H2AB H 0.711522 0.087248 0.431078 0.090 Uiso 1 1 calc GR . . . .
H2AC H 0.683888 0.201551 0.413729 0.090 Uiso 1 1 calc GR . . . .
C3 C 0.81577(19) 0.7051(3) 0.09072(15) 0.0357(8) Uani 1 1 d . . . . .
H3 H 0.800132 0.721245 0.051463 0.043 Uiso 1 1 calc R . . . .
C3A C 0.6053(2) 0.1137(3) 0.44579(18) 0.0428(10) Uani 1 1 d . . . . .
H3A H 0.597449 0.037414 0.449695 0.051 Uiso 1 1 calc R . . . .
C4 C 0.9448(2) 0.4391(3) 0.05253(15) 0.0352(8) Uani 1 1 d . . . . .
H4B H 0.936642 0.383967 0.025194 0.053 Uiso 1 1 calc GR . . . .
H4A H 0.954975 0.408087 0.088801 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.985971 0.481559 0.045572 0.053 Uiso 1 1 calc GR . . . .
C4A C 0.4263(2) 0.1303(3) 0.31211(16) 0.0384(9) Uani 1 1 d . . . . .
H4AA H 0.385343 0.120320 0.332201 0.058 Uiso 1 1 calc GR . . . .
H4AB H 0.417535 0.092460 0.277601 0.058 Uiso 1 1 calc GR . . . .
H4AC H 0.431960 0.204364 0.304888 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.8476(2) 0.5420(4) -0.01073(16) 0.0461(10) Uani 1 1 d . . . . .
H5A H 0.801815 0.579240 -0.011646 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.840201 0.480046 -0.033703 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.883096 0.587389 -0.024303 0.069 Uiso 1 1 calc GR . . . .
C5A C 0.4883(2) -0.0293(3) 0.36037(17) 0.0410(9) Uani 1 1 d . . . . .
H5AA H 0.533614 -0.054948 0.380429 0.061 Uiso 1 1 calc GR . . . .
H5AB H 0.476660 -0.068912 0.326605 0.061 Uiso 1 1 calc GR . . . .
H5AC H 0.449465 -0.037762 0.382697 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.8759(2) 0.5089(3) 0.04936(15) 0.0338(8) Uani 1 1 d . . . . .
H6 H 0.837197 0.467618 0.063379 0.041 Uiso 1 1 calc R . . . .
C6A C 0.49641(19) 0.0883(3) 0.34659(14) 0.0294(7) Uani 1 1 d . . . . .
H6A H 0.536375 0.094439 0.323939 0.035 Uiso 1 1 calc R . . . .
C7 C 1.02229(18) 0.6986(3) 0.08980(14) 0.0264(7) Uani 1 1 d . . . . .
C7A C 0.42341(18) 0.2216(3) 0.46519(13) 0.0268(7) Uani 1 1 d . . . . .
C8 C 1.07794(19) 0.7518(3) 0.06818(14) 0.0296(7) Uani 1 1 d . . . . .
H8 H 1.069652 0.784544 0.033656 0.036 Uiso 1 1 calc R . . . .
C8A C 0.3730(2) 0.2109(3) 0.50249(14) 0.0318(8) Uani 1 1 d . . . . .
H8A H 0.364774 0.145716 0.518350 0.038 Uiso 1 1 calc R . . . .
C9 C 1.14691(19) 0.7539(3) 0.10050(15) 0.0322(8) Uani 1 1 d . . . . .
H9 H 1.185772 0.786945 0.086555 0.039 Uiso 1 1 calc R . . . .
C9A C 0.33554(19) 0.3010(3) 0.51513(14) 0.0325(8) Uani 1 1 d . . . . .
H9A H 0.301446 0.296012 0.539929 0.039 Uiso 1 1 calc R . . . .
C10 C 1.15938(19) 0.7082(3) 0.15300(15) 0.0312(7) Uani 1 1 d . . . . .
H10 H 1.205675 0.711518 0.174074 0.037 Uiso 1 1 calc R . . . .
C10A C 0.34767(19) 0.3982(3) 0.49170(14) 0.0321(8) Uani 1 1 d . . . . .
H10A H 0.320603 0.457224 0.499630 0.038 Uiso 1 1 calc R . . . .
C11 C 1.10148(19) 0.6574(3) 0.17345(14) 0.0266(7) Uani 1 1 d . . . . .
C11A C 0.40116(18) 0.4072(3) 0.45586(13) 0.0257(7) Uani 1 1 d . . . . .
C12 C 1.03296(18) 0.6490(3) 0.14135(14) 0.0245(7) Uani 1 1 d . . . . .
C12A C 0.43869(17) 0.3181(3) 0.44204(13) 0.0239(7) Uani 1 1 d . . . . .
C13 C 1.10451(19) 0.6092(3) 0.23027(14) 0.0297(7) Uani 1 1 d . . . . .
H13A H 1.153317 0.581267 0.242567 0.036 Uiso 1 1 calc R . . . .
H13B H 1.093415 0.662331 0.256669 0.036 Uiso 1 1 calc R . . . .
C13A C 0.4241(2) 0.5095(3) 0.43199(14) 0.0311(7) Uani 1 1 d . . . . .
H13C H 0.455322 0.549283 0.460160 0.037 Uiso 1 1 calc R . . . .
H13D H 0.381018 0.552120 0.419220 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0415(2) 0.4888(3) 0.28458(14) 0.0308(7) Uani 1 1 d . . . . .
H14A H 1.014636 0.543072 0.301619 0.037 Uiso 1 1 calc R . . . .
H14B H 1.090201 0.483695 0.305770 0.037 Uiso 1 1 calc R . . . .
C14A C 0.5173(2) 0.5730(3) 0.37591(16) 0.0320(8) Uani 1 1 d . . . . .
H14C H 0.548927 0.550472 0.349344 0.038 Uiso 1 1 calc R . . . .
H14D H 0.548290 0.586805 0.410809 0.038 Uiso 1 1 calc R . . . .
C15 C 1.0021(2) 0.3834(3) 0.28769(15) 0.0315(7) Uani 1 1 d . . . . .
H15A H 1.003324 0.363667 0.326320 0.038 Uiso 1 1 calc R . . . .
H15B H 0.950995 0.391566 0.271701 0.038 Uiso 1 1 calc R . . . .
C15A C 0.4791(2) 0.6750(3) 0.35547(17) 0.0383(9) Uani 1 1 d . . . . .
H15C H 0.448437 0.699793 0.382258 0.046 Uiso 1 1 calc R . . . .
H15D H 0.515460 0.729137 0.351418 0.046 Uiso 1 1 calc R . . . .
C16 C 1.0351(2) 0.3313(3) 0.20260(15) 0.0338(8) Uani 1 1 d . . . . .
H16C H 0.985130 0.344535 0.185084 0.041 Uiso 1 1 calc R . . . .
H16D H 1.055160 0.274111 0.182689 0.041 Uiso 1 1 calc R . . . .
C16A C 0.3791(2) 0.5798(3) 0.30970(16) 0.0368(8) Uani 1 1 d . . . . .
H16A H 0.348813 0.568537 0.274247 0.044 Uiso 1 1 calc R . . . .
H16B H 0.347761 0.606511 0.335525 0.044 Uiso 1 1 calc R . . . .
C17 C 1.08076(19) 0.4295(3) 0.19935(14) 0.0300(7) Uani 1 1 d . . . . .
H17C H 1.130451 0.416542 0.217511 0.036 Uiso 1 1 calc R . . . .
H17D H 1.083283 0.446208 0.160766 0.036 Uiso 1 1 calc R . . . .
C17A C 0.41290(19) 0.4751(3) 0.33100(14) 0.0289(7) Uani 1 1 d . . . . .
H17A H 0.373652 0.426760 0.336952 0.035 Uiso 1 1 calc R . . . .
H17B H 0.438904 0.444459 0.302767 0.035 Uiso 1 1 calc R . . . .
C18 C 0.85949(18) 0.5760(3) 0.24970(14) 0.0277(7) Uani 1 1 d . . . . .
H18 H 0.885021 0.637859 0.260574 0.033 Uiso 1 1 calc R . . . .
C18A C 0.64920(18) 0.4075(3) 0.37702(14) 0.0277(7) Uani 1 1 d . . . . .
H18A H 0.652308 0.420845 0.414852 0.033 Uiso 1 1 calc R . . . .
C19 C 0.80336(18) 0.5447(3) 0.27816(14) 0.0297(7) Uani 1 1 d . . . . .
H19 H 0.791635 0.585122 0.307656 0.036 Uiso 1 1 calc R . . . .
C19A C 0.70667(18) 0.4391(3) 0.34988(14) 0.0268(7) Uani 1 1 d . . . . .
H19A H 0.746776 0.474778 0.368945 0.032 Uiso 1 1 calc R . . . .
C20 C 0.76424(17) 0.4526(3) 0.26275(13) 0.0255(7) Uani 1 1 d . . . . .
C20A C 0.70397(17) 0.4167(3) 0.29337(14) 0.0252(7) Uani 1 1 d . . . . .
C21 C 0.78343(19) 0.3963(3) 0.21756(15) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.758065 0.335002 0.205453 0.036 Uiso 1 1 calc R . . . .
C21A C 0.64364(18) 0.3604(3) 0.26763(14) 0.0276(7) Uani 1 1 d . . . . .
H21A H 0.641116 0.340619 0.230609 0.033 Uiso 1 1 calc R . . . .
C22 C 0.84008(18) 0.4322(3) 0.19108(15) 0.0296(7) Uani 1 1 d . . . . .
H22 H 0.852167 0.393862 0.161011 0.036 Uiso 1 1 calc R . . . .
C22A C 0.58745(18) 0.3341(3) 0.29737(14) 0.0264(7) Uani 1 1 d . . . . .
H22A H 0.546811 0.298024 0.279320 0.032 Uiso 1 1 calc R . . . .
O1B O 0.93467(18) 0.6205(2) 0.37785(12) 0.0502(7) Uani 1 1 d . . . . .
C1B C 0.9341(3) 0.5186(4) 0.40100(17) 0.0506(11) Uani 1 1 d . . . . .
H H 0.984089 0.492965 0.410706 0.061 Uiso 1 1 calc R . . . .
HA H 0.907875 0.469898 0.374412 0.061 Uiso 1 1 calc R . . . .
C2B C 0.8964(3) 0.5250(4) 0.4522(2) 0.0652(14) Uani 1 1 d . . . . .
HF H 0.852249 0.481798 0.448086 0.078 Uiso 1 1 calc R . . . .
HG H 0.929020 0.501478 0.484756 0.078 Uiso 1 1 calc R . . . .
C3B C 0.8778(4) 0.6398(4) 0.4568(2) 0.0739(17) Uani 1 1 d . . . . .
HB H 0.885985 0.663455 0.495073 0.089 Uiso 1 1 calc R . . . .
HC H 0.827150 0.653800 0.441275 0.089 Uiso 1 1 calc R . . . .
C4B C 0.9311(3) 0.6924(4) 0.42284(19) 0.0536(12) Uani 1 1 d . . . . .
HD H 0.912908 0.761131 0.409330 0.064 Uiso 1 1 calc R . . . .
HE H 0.979168 0.701399 0.444643 0.064 Uiso 1 1 calc R . . . .
Sb1 Sb 0.69565(2) 0.82269(2) 0.31487(2) 0.03373(8) Uani 1 1 d . . . . .
F1 F 0.67562(16) 0.8672(2) 0.38475(9) 0.0540(6) Uani 1 1 d . . . . .
F2 F 0.79323(14) 0.7913(2) 0.34413(12) 0.0604(7) Uani 1 1 d . . . . .
F3 F 0.71430(16) 0.7799(2) 0.24436(10) 0.0605(7) Uani 1 1 d . . . . .
F4 F 0.72193(15) 0.96195(19) 0.29900(10) 0.0527(6) Uani 1 1 d . . . . .
F5 F 0.59709(13) 0.8499(2) 0.28514(10) 0.0482(6) Uani 1 1 d . . . . .
F6 F 0.66930(14) 0.68360(18) 0.33135(12) 0.0505(6) Uani 1 1 d . . . . .
Sb02 Sb 0.80087(2) 0.16518(2) 0.08276(2) 0.03897(8) Uani 1 1 d . . . . .
F00M F 0.73303(18) 0.1218(2) 0.02181(15) 0.0823(11) Uani 1 1 d . . . . .
F00N F 0.8676(2) 0.2127(3) 0.14210(13) 0.0954(13) Uani 1 1 d . . . . .
F00P F 0.7270(2) 0.2459(3) 0.10834(12) 0.1014(14) Uani 1 1 d . . . . .
F01O F 0.8195(3) 0.2810(4) 0.04086(17) 0.133(2) Uani 1 1 d . . . . .
F01T F 0.87355(18) 0.0840(4) 0.06022(18) 0.129(2) Uani 1 1 d . . . . .
F014 F 0.7750(2) 0.0528(3) 0.1242(2) 0.1148(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1294(10) . ?
Ni1 N1 2.066(3) . ?
Ni1 N2 1.941(3) . ?
Ni1 C12 1.863(3) . ?
Ni1A P1A 2.1347(10) . ?
Ni1A N1A 2.044(3) . ?
Ni1A N2A 1.944(3) . ?
Ni1A C12A 1.858(3) . ?
P1 O1 1.652(2) . ?
P1 C3 1.825(4) . ?
P1 C6 1.825(4) . ?
P1A O1A 1.647(3) . ?
P1A C3A 1.824(4) . ?
P1A C6A 1.826(3) . ?
O1 C7 1.392(4) . ?
O1A C7A 1.391(4) . ?
O2 C15 1.427(4) . ?
O2 C16 1.436(4) . ?
O2A C15A 1.429(5) . ?
O2A C16A 1.432(5) . ?
N1 C13 1.499(4) . ?
N1 C14 1.498(4) . ?
N1 C17 1.499(4) . ?
N1A C13A 1.508(4) . ?
N1A C14A 1.495(4) . ?
N1A C17A 1.506(4) . ?
N2 C18 1.350(4) . ?
N2 C22 1.348(4) . ?
N2A C18A 1.343(4) . ?
N2A C22A 1.347(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.514(6) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C3A 1.533(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.534(6) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A C3A 1.527(6) . ?
C3 H3 0.9800 . ?
C3A H3A 0.9800 . ?
C4 H4B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C6 1.534(5) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C6A 1.529(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.540(5) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C5A C6A 1.535(5) . ?
C6 H6 0.9800 . ?
C6A H6A 0.9800 . ?
C7 C8 1.386(5) . ?
C7 C12 1.391(5) . ?
C7A C8A 1.390(5) . ?
C7A C12A 1.387(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(5) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.386(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(5) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(5) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.406(5) . ?
C11 C12 1.389(5) . ?
C11 C13 1.505(5) . ?
C11A C12A 1.384(5) . ?
C11A C13A 1.500(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(5) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.516(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C17 1.505(5) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C17A 1.520(5) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C19 1.377(5) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(5) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.398(5) . ?
C20 C20A 1.488(4) . ?
C20 C21 1.395(5) . ?
C20A C21A 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(5) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.380(5) . ?
C22 H22 0.9300 . ?
C22A H22A 0.9300 . ?
O1B C1B 1.406(5) . ?
O1B C4B 1.431(5) . ?
C1B H 0.9700 . ?
C1B HA 0.9700 . ?
C1B C2B 1.510(6) . ?
C2B HF 0.9700 . ?
C2B HG 0.9700 . ?
C2B C3B 1.497(7) . ?
C3B HB 0.9700 . ?
C3B HC 0.9700 . ?
C3B C4B 1.519(7) . ?
C4B HD 0.9700 . ?
C4B HE 0.9700 . ?
Sb1 F1 1.876(2) . ?
Sb1 F2 1.875(2) . ?
Sb1 F3 1.876(2) . ?
Sb1 F4 1.877(2) . ?
Sb1 F5 1.883(2) . ?
Sb1 F6 1.879(2) . ?
Sb02 F00M 1.880(3) . ?
Sb02 F00N 1.858(3) . ?
Sb02 F00P 1.870(3) . ?
Sb02 F01O 1.841(3) . ?
Sb02 F01T 1.826(3) . ?
Sb02 F014 1.841(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
N1 Ni1 P1 158.54(8) . . ?
N2 Ni1 P1 97.34(9) . . ?
N2 Ni1 N1 100.62(11) . . ?
C12 Ni1 P1 80.89(11) . . ?
C12 Ni1 N1 82.92(13) . . ?
C12 Ni1 N2 171.75(13) . . ?
N1A Ni1A P1A 162.65(8) . . ?
N2A Ni1A P1A 99.10(9) . . ?
N2A Ni1A N1A 96.31(11) . . ?
C12A Ni1A P1A 81.27(11) . . ?
C12A Ni1A N1A 84.12(13) . . ?
C12A Ni1A N2A 174.70(13) . . ?
O1 P1 Ni1 108.10(9) . . ?
O1 P1 C3 101.77(16) . . ?
O1 P1 C6 101.77(15) . . ?
C3 P1 Ni1 123.20(13) . . ?
C6 P1 Ni1 111.80(13) . . ?
C6 P1 C3 107.67(18) . . ?
O1A P1A Ni1A 107.65(9) . . ?
O1A P1A C3A 101.14(17) . . ?
O1A P1A C6A 103.02(15) . . ?
C3A P1A Ni1A 121.33(14) . . ?
C3A P1A C6A 106.72(18) . . ?
C6A P1A Ni1A 114.63(12) . . ?
C7 O1 P1 110.3(2) . . ?
C7A O1A P1A 110.1(2) . . ?
C15 O2 C16 109.1(3) . . ?
C15A O2A C16A 109.8(3) . . ?
C13 N1 Ni1 105.3(2) . . ?
C13 N1 C17 107.0(3) . . ?
C14 N1 Ni1 122.1(2) . . ?
C14 N1 C13 107.2(3) . . ?
C14 N1 C17 106.9(3) . . ?
C17 N1 Ni1 107.4(2) . . ?
C13A N1A Ni1A 108.75(19) . . ?
C14A N1A Ni1A 117.1(2) . . ?
C14A N1A C13A 110.4(3) . . ?
C14A N1A C17A 106.8(3) . . ?
C17A N1A Ni1A 103.0(2) . . ?
C17A N1A C13A 110.5(3) . . ?
C18 N2 Ni1 116.7(2) . . ?
C22 N2 Ni1 125.9(2) . . ?
C22 N2 C18 117.4(3) . . ?
C18A N2A Ni1A 116.7(2) . . ?
C18A N2A C22A 117.5(3) . . ?
C22A N2A Ni1A 125.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C1A H1AA 109.5 . . ?
C3A C1A H1AB 109.5 . . ?
C3A C1A H1AC 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
P1 C3 H3 107.9 . . ?
C1 C3 P1 110.7(3) . . ?
C1 C3 C2 110.7(4) . . ?
C1 C3 H3 107.9 . . ?
C2 C3 P1 111.6(3) . . ?
C2 C3 H3 107.9 . . ?
P1A C3A H3A 107.6 . . ?
C1A C3A P1A 108.9(3) . . ?
C1A C3A H3A 107.6 . . ?
C2A C3A P1A 111.7(3) . . ?
C2A C3A C1A 113.1(4) . . ?
C2A C3A H3A 107.6 . . ?
H4B C4 H4A 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C4A H4AA 109.5 . . ?
C6A C4A H4AB 109.5 . . ?
C6A C4A H4AC 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
P1 C6 H6 108.1 . . ?
C4 C6 P1 108.0(2) . . ?
C4 C6 C5 111.7(3) . . ?
C4 C6 H6 108.1 . . ?
C5 C6 P1 112.7(3) . . ?
C5 C6 H6 108.1 . . ?
P1A C6A H6A 107.6 . . ?
C4A C6A P1A 110.5(2) . . ?
C4A C6A C5A 110.8(3) . . ?
C4A C6A H6A 107.6 . . ?
C5A C6A P1A 112.6(3) . . ?
C5A C6A H6A 107.6 . . ?
C8 C7 O1 120.9(3) . . ?
C8 C7 C12 122.8(3) . . ?
C12 C7 O1 116.3(3) . . ?
C8A C7A O1A 120.3(3) . . ?
C12A C7A O1A 116.9(3) . . ?
C12A C7A C8A 122.8(3) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.0(3) . . ?
C9 C8 H8 121.5 . . ?
C7A C8A H8A 121.3 . . ?
C9A C8A C7A 117.4(3) . . ?
C9A C8A H8A 121.3 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8A C9A H9A 119.2 . . ?
C10A C9A C8A 121.5(3) . . ?
C10A C9A H9A 119.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.6(3) . . ?
C11A C10A H10A 120.2 . . ?
C10 C11 C13 125.7(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 C13 113.6(3) . . ?
C10A C11A C13A 124.6(3) . . ?
C12A C11A C10A 119.9(3) . . ?
C12A C11A C13A 115.4(3) . . ?
C7 C12 Ni1 124.4(3) . . ?
C11 C12 Ni1 117.1(3) . . ?
C11 C12 C7 118.4(3) . . ?
C7A C12A Ni1A 123.8(3) . . ?
C11A C12A Ni1A 117.6(3) . . ?
C11A C12A C7A 118.6(3) . . ?
N1 C13 C11 107.7(3) . . ?
N1 C13 H13A 110.2 . . ?
N1 C13 H13B 110.2 . . ?
C11 C13 H13A 110.2 . . ?
C11 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N1A C13A H13C 110.0 . . ?
N1A C13A H13D 110.0 . . ?
C11A C13A N1A 108.7(3) . . ?
C11A C13A H13C 110.0 . . ?
C11A C13A H13D 110.0 . . ?
H13C C13A H13D 108.3 . . ?
N1 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
N1 C14 C15 113.3(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N1A C14A H14C 108.8 . . ?
N1A C14A H14D 108.8 . . ?
N1A C14A C15A 113.7(3) . . ?
H14C C14A H14D 107.7 . . ?
C15A C14A H14C 108.8 . . ?
C15A C14A H14D 108.8 . . ?
O2 C15 C14 112.8(3) . . ?
O2 C15 H15A 109.0 . . ?
O2 C15 H15B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O2A C15A C14A 109.6(3) . . ?
O2A C15A H15C 109.8 . . ?
O2A C15A H15D 109.8 . . ?
C14A C15A H15C 109.8 . . ?
C14A C15A H15D 109.8 . . ?
H15C C15A H15D 108.2 . . ?
O2 C16 H16C 109.5 . . ?
O2 C16 H16D 109.5 . . ?
O2 C16 C17 110.7(3) . . ?
H16C C16 H16D 108.1 . . ?
C17 C16 H16C 109.5 . . ?
C17 C16 H16D 109.5 . . ?
O2A C16A H16A 109.4 . . ?
O2A C16A H16B 109.4 . . ?
O2A C16A C17A 111.4(3) . . ?
H16A C16A H16B 108.0 . . ?
C17A C16A H16A 109.4 . . ?
C17A C16A H16B 109.4 . . ?
N1 C17 C16 111.2(3) . . ?
N1 C17 H17C 109.4 . . ?
N1 C17 H17D 109.4 . . ?
C16 C17 H17C 109.4 . . ?
C16 C17 H17D 109.4 . . ?
H17C C17 H17D 108.0 . . ?
N1A C17A C16A 113.7(3) . . ?
N1A C17A H17A 108.8 . . ?
N1A C17A H17B 108.8 . . ?
C16A C17A H17A 108.8 . . ?
C16A C17A H17B 108.8 . . ?
H17A C17A H17B 107.7 . . ?
N2 C18 H18 118.7 . . ?
N2 C18 C19 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
N2A C18A H18A 118.5 . . ?
N2A C18A C19A 123.1(3) . . ?
C19A C18A H18A 118.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18A C19A H19A 120.4 . . ?
C18A C19A C20A 119.2(3) . . ?
C20A C19A H19A 120.4 . . ?
C19 C20 C20A 120.7(3) . . ?
C19 C20 C21 117.5(3) . . ?
C21 C20 C20A 121.8(3) . . ?
C19A C20A C20 120.3(3) . . ?
C21A C20A C19A 117.6(3) . . ?
C21A C20A C20 122.1(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A C20A 119.5(3) . . ?
C22A C21A H21A 120.2 . . ?
N2 C22 C21 123.1(3) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N2A C22A C21A 122.8(3) . . ?
N2A C22A H22A 118.6 . . ?
C21A C22A H22A 118.6 . . ?
C1B O1B C4B 105.7(3) . . ?
O1B C1B H 110.1 . . ?
O1B C1B HA 110.1 . . ?
O1B C1B C2B 108.2(4) . . ?
H C1B HA 108.4 . . ?
C2B C1B H 110.1 . . ?
C2B C1B HA 110.1 . . ?
C1B C2B HF 110.9 . . ?
C1B C2B HG 110.9 . . ?
HF C2B HG 108.9 . . ?
C3B C2B C1B 104.4(4) . . ?
C3B C2B HF 110.9 . . ?
C3B C2B HG 110.9 . . ?
C2B C3B HB 111.3 . . ?
C2B C3B HC 111.3 . . ?
C2B C3B C4B 102.3(4) . . ?
HB C3B HC 109.2 . . ?
C4B C3B HB 111.3 . . ?
C4B C3B HC 111.3 . . ?
O1B C4B C3B 103.9(4) . . ?
O1B C4B HD 111.0 . . ?
O1B C4B HE 111.0 . . ?
C3B C4B HD 111.0 . . ?
C3B C4B HE 111.0 . . ?
HD C4B HE 109.0 . . ?
F1 Sb1 F3 178.94(13) . . ?
F1 Sb1 F4 89.69(11) . . ?
F1 Sb1 F5 89.69(12) . . ?
F1 Sb1 F6 89.85(12) . . ?
F2 Sb1 F1 90.93(13) . . ?
F2 Sb1 F3 90.02(13) . . ?
F2 Sb1 F4 90.99(12) . . ?
F2 Sb1 F5 178.30(13) . . ?
F2 Sb1 F6 88.95(12) . . ?
F3 Sb1 F4 89.81(12) . . ?
F3 Sb1 F5 89.37(12) . . ?
F3 Sb1 F6 90.65(13) . . ?
F4 Sb1 F5 90.59(12) . . ?
F4 Sb1 F6 179.53(12) . . ?
F6 Sb1 F5 89.47(11) . . ?
F00N Sb02 F00M 178.07(15) . . ?
F00N Sb02 F00P 89.70(18) . . ?
F00P Sb02 F00M 89.47(16) . . ?
F01O Sb02 F00M 87.01(16) . . ?
F01O Sb02 F00N 91.21(17) . . ?
F01O Sb02 F00P 87.2(2) . . ?
F01T Sb02 F00M 91.74(16) . . ?
F01T Sb02 F00N 89.14(17) . . ?
F01T Sb02 F00P 177.9(2) . . ?
F01T Sb02 F01O 94.5(3) . . ?
F01T Sb02 F014 89.3(2) . . ?
F014 Sb02 F00M 90.8(2) . . ?
F014 Sb02 F00N 90.9(2) . . ?
F014 Sb02 F00P 89.01(18) . . ?
F014 Sb02 F01O 175.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_naser57
_database_code_depnum_ccdc_archive 'CCDC 2071697'
loop_
_audit_author_name
_audit_author_address
'Chartrand D.'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
naser.rahimi@umontreal.ca
daniel.chartrand.1@umontreal.ca
zargarian.davit@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H35 N3 Ni O2 P, C H2 Cl2, F6 Sb'
_chemical_formula_sum            'C30 H37 Cl2 F6 N3 Ni O2 P Sb'
_chemical_formula_weight         867.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2593(15)
_cell_length_b                   13.5102(12)
_cell_length_c                   29.393(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.580(5)
_cell_angle_gamma                90
_cell_volume                     6840.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    130
_cell_measurement_theta_max      54.920
_cell_measurement_theta_min      2.517
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    8.917
_exptl_absorpt_correction_T_max  0.750824
_exptl_absorpt_correction_T_min  0.378936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 201015 reflections, Rint = 0.1164
 (114680 with I > 3sig(I), Rint = 0.0957)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   0.750824
_exptl_transmission_factor_min   0.378936
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            13036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.076
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      130
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11380
_reflns_number_total             13036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2013) V8.40A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.40A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13036
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+41.7206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.05) H4(0.06) H5(0.053) H7A(0.046) H7B(0.046) H8A(0.043)
 H8B(0.043) H9A(0.051) H9B(0.051) H10A(0.049) H10B(0.049) H11A(0.043)
 H11B(0.043) H12(0.042) H13A(0.063) H13B(0.063) H13C(0.063) H14A(0.064)
 H14B(0.064) H14C(0.064) H15(0.045) H16A(0.067) H16B(0.067) H16C(0.067)
 H17A(0.069) H17B(0.069) H17C(0.069) H18(0.048) H19(0.069) H20(0.077)
 H22(0.084) H23(0.08) H25(0.069) H26(0.07) H27(0.051) H33(0.052) H34(0.054)
 H35(0.057) H37A(0.052) H37B(0.052) H38A(0.047) H38B(0.047) H39A(0.057)
 H39B(0.057) H40A(0.061) H40B(0.061) H41A(0.05) H41B(0.05) H42(0.05)
 H43A(0.072) H43B(0.072) H43C(0.072) H44A(0.08) H44B(0.08) H44C(0.08) H45(0.06)
 H46A(0.084) H46B(0.084) H46C(0.084) H47A(0.129) H47B(0.129) H47C(0.129)
 H48(0.056) H49(0.067) H50(0.069) H52(0.075) H53(0.068) H55(0.059) H56(0.06)
 H57(0.05) H61A(0.093) H61B(0.093) H62A(0.122) H62B(0.122) H62C(0.112)
 H62D(0.112)
 Fixed X: H3(0.436156) H4(0.42306) H5(0.348765) H7A(0.307805) H7B(0.242603)
 H8A(0.127486) H8B(0.172474) H9A(0.118777) H9B(0.049991) H10A(0.115055)
 H10B(0.159239) H11A(0.2358) H11B(0.166098) H12(0.217614) H13A(0.179484)
 H13B(0.164694) H13C(0.23844) H14A(0.327265) H14B(0.250314) H14C(0.318333)
 H15(0.412768) H16A(0.31732) H16B(0.381101) H16C(0.306889) H17A(0.481692)
 H17B(0.492142) H17C(0.433465) H18(0.441985) H19(0.519236) H20(0.48331)
 H22(0.382651) H23(0.274282) H25(0.16055) H26(0.095349) H27(0.149205) H33(-
 0.049944) H34(-0.078172) H35(-0.163485) H37A(-0.277221) H37B(-0.208505) H38A(-
 0.322577) H38B(-0.258212) H39A(-0.350167) H39B(-0.379803) H40A(-0.467042)
 H40B(-0.402423) H41A(-0.344411) H41B(-0.376074) H42(-0.082594) H43A(-0.067444)
 H43B(-0.006145) H43C(-0.019299) H44A(-0.191555) H44B(-0.119689) H44C(-
 0.183575) H45(-0.271598) H46A(-0.258983) H46B(-0.328463) H46C(-0.318132) H47A(-
 0.167498) H47B(-0.23318) H47C(-0.158209) H48(-0.342956) H49(-0.387073) H50(-
 0.321035) H52(-0.205481) H53(-0.098524) H55(-0.00546) H56(0.023052) H57(-
 0.057413) H61A(0.049399) H61B(0.042853) H62A(0.616795) H62B(0.599049)
 H62C(0.615103) H62D(0.676631)
 Fixed Y: H3(0.38757) H4(0.554535) H5(0.662691) H7A(0.661759) H7B(0.673691)
 H8A(0.470738) H8B(0.501422) H9A(0.658609) H9B(0.579247) H10A(0.723346)
 H10B(0.742847) H11A(0.638221) H11B(0.560157) H12(0.180812) H13A(0.312909)
 H13B(0.2101) H13C(0.276388) H14A(0.126075) H14B(0.064404) H14C(0.072139)
 H15(0.161105) H16A(0.216197) H16B(0.130196) H16C(0.118475) H17A(0.312317)
 H17B(0.2385) H17C(0.329988) H18(0.576913) H19(0.630804) H20(0.597926)
 H22(0.519229) H23(0.428954) H25(0.333905) H26(0.28187) H27(0.314994)
 H33(0.69479) H34(0.531554) H35(0.435545) H37A(0.443685) H37B(0.438274)
 H38A(0.557769) H38B(0.474542) H39A(0.375568) H39B(0.400016) H40A(0.539407)
 H40B(0.455341) H41A(0.609682) H41B(0.647753) H42(0.944696) H43A(0.791266)
 H43B(0.877777) H43C(0.792379) H44A(0.996099) H44B(0.991346) H44C(0.905345)
 H45(0.930194) H46A(0.810007) H46B(0.885725) H46C(0.789482) H47A(1.025425)
 H47B(1.024567) H47C(0.955498) H48(0.801042) H49(0.83403) H50(0.773758)
 H52(0.673688) H53(0.580927) H55(0.500024) H56(0.469717) H57(0.532125)
 H61A(0.868019) H61B(0.832286) H62A(0.079713) H62B(0.133484) H62C(0.203862)
 H62D(0.134688)
 Fixed Z: H3(0.512815) H4(0.491753) H5(0.532767) H7A(0.633712) H7B(0.592682)
 H8A(0.620155) H8B(0.576361) H9A(0.576165) H9B(0.576711) H10A(0.689685)
 H10B(0.644145) H11A(0.694169) H11B(0.694676) H12(0.626613) H13A(0.577323)
 H13B(0.551164) H13C(0.540899) H14A(0.561541) H14B(0.569995) H14C(0.609405)
 H15(0.648444) H16A(0.72051) H16B(0.725) H16C(0.68997) H17A(0.663179)
 H17B(0.705701) H17C(0.707232) H18(0.664685) H19(0.727095) H20(0.800232)
 H22(0.851516) H23(0.857192) H25(0.817742) H26(0.750334) H27(0.680596)
 H33(0.509317) H34(0.487607) H35(0.526415) H37A(0.584387) H37B(0.62367)
 H38A(0.695553) H38B(0.689481) H39A(0.647674) H39B(0.697092) H40A(0.588243)
 H40B(0.584234) H41A(0.575666) H41B(0.622556) H42(0.635664) H43A(0.702392)
 H43B(0.695014) H43C(0.657595) H44A(0.671629) H44B(0.7087) H44C(0.706598)
 H45(0.609541) H46A(0.529951) H46B(0.537157) H46C(0.568694) H47A(0.585907)
 H47B(0.544995) H47C(0.542639) H48(0.678379) H49(0.750383) H50(0.815311)
 H52(0.850495) H53(0.840868) H55(0.786032) H56(0.711675) H57(0.651443)
 H61A(0.510243) H61B(0.561844) H62A(0.558341) H62B(0.510057) H62C(0.503547)
 H62D(0.531832)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.47694(2) 0.86323(3) 0.60844(2) 0.04273(12) Uani 1 1 d . . . . .
F1 F 0.4713(4) 0.9392(4) 0.55649(18) 0.0967(18) Uani 1 1 d . . . . .
F2 F 0.4413(2) 0.9694(3) 0.64204(14) 0.0586(11) Uani 1 1 d . . . . .
F3 F 0.5786(3) 0.9037(5) 0.62297(19) 0.0855(16) Uani 1 1 d . . . . .
F4 F 0.3742(3) 0.8223(4) 0.5979(2) 0.0803(15) Uani 1 1 d . . . . .
F5 F 0.5125(3) 0.7565(4) 0.5761(2) 0.0866(17) Uani 1 1 d . . . . .
F6 F 0.4833(4) 0.7890(5) 0.6622(2) 0.103(2) Uani 1 1 d . . . . .
Sb2 Sb -0.03089(2) 0.25725(3) 0.61527(2) 0.03343(11) Uani 1 1 d . . . . .
F7 F 0.0068(3) 0.3824(3) 0.60125(18) 0.0707(13) Uani 1 1 d . . . . .
F8 F -0.0289(3) 0.2925(4) 0.67761(15) 0.0675(12) Uani 1 1 d . . . . .
F9 F -0.1325(2) 0.3008(3) 0.60778(16) 0.0608(11) Uani 1 1 d . . . . .
F10 F 0.0702(2) 0.2102(3) 0.62643(15) 0.0602(11) Uani 1 1 d . . . . .
F11 F -0.0299(3) 0.2212(4) 0.55443(14) 0.0673(12) Uani 1 1 d . . . . .
F12 F -0.0673(2) 0.1335(3) 0.63171(15) 0.0560(10) Uani 1 1 d . . . . .
Ni1 Ni 0.28692(4) 0.42902(5) 0.64912(3) 0.02766(17) Uani 1 1 d . . . . .
P1 P 0.32510(8) 0.28835(10) 0.62787(5) 0.0310(3) Uani 1 1 d . . . . .
O1 O 0.3815(2) 0.3058(3) 0.58515(14) 0.0371(9) Uani 1 1 d . . . . .
O2 O 0.0687(3) 0.6518(3) 0.63530(17) 0.0468(11) Uani 1 1 d . . . . .
N1 N 0.2211(3) 0.5588(3) 0.63544(16) 0.0299(10) Uani 1 1 d . . . . .
N21 N 0.2385(3) 0.3933(3) 0.70508(16) 0.0314(10) Uani 1 1 d . . . . .
N31 N 0.3632(3) 0.5082(3) 0.69865(17) 0.0344(10) Uani 1 1 d . . . . .
C1 C 0.3320(3) 0.4656(4) 0.59571(18) 0.0316(12) Uani 1 1 d . . . . .
C2 C 0.3745(3) 0.4019(4) 0.56989(19) 0.0341(12) Uani 1 1 d . . . . .
C3 C 0.4081(4) 0.4324(5) 0.5305(2) 0.0414(14) Uani 1 1 d . . . . .
H3 H 0.436156 0.387570 0.512815 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3989(4) 0.5310(6) 0.5178(2) 0.0501(17) Uani 1 1 d . . . . .
H4 H 0.423060 0.554535 0.491753 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3554(4) 0.5960(5) 0.5424(2) 0.0440(15) Uani 1 1 d . . . . .
H5 H 0.348765 0.662691 0.532767 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3217(3) 0.5628(4) 0.5811(2) 0.0356(13) Uani 1 1 d . . . . .
C7 C 0.2735(4) 0.6251(4) 0.6113(2) 0.0380(13) Uani 1 1 d . . . . .
H7A H 0.307805 0.661759 0.633712 0.046 Uiso 1 1 calc R U . . .
H7B H 0.242603 0.673691 0.592682 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1535(3) 0.5263(4) 0.6053(2) 0.0356(13) Uani 1 1 d . . . . .
H8A H 0.127486 0.470738 0.620155 0.043 Uiso 1 1 calc R U . . .
H8B H 0.172474 0.501422 0.576361 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0951(4) 0.6072(5) 0.5948(2) 0.0426(14) Uani 1 1 d . . . . .
H9A H 0.118777 0.658609 0.576165 0.051 Uiso 1 1 calc R U . . .
H9B H 0.049991 0.579247 0.576711 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1334(4) 0.6917(5) 0.6620(2) 0.0407(14) Uani 1 1 d . . . . .
H10A H 0.115055 0.723346 0.689685 0.049 Uiso 1 1 calc R U . . .
H10B H 0.159239 0.742847 0.644145 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1916(3) 0.6094(4) 0.6756(2) 0.0360(13) Uani 1 1 d . . . . .
H11A H 0.235800 0.638221 0.694169 0.043 Uiso 1 1 calc R U . . .
H11B H 0.166098 0.560157 0.694676 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2529(3) 0.2009(4) 0.6025(2) 0.0353(13) Uani 1 1 d . . . . .
H12 H 0.217614 0.180812 0.626613 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2045(4) 0.2550(4) 0.5645(2) 0.0417(14) Uani 1 1 d . . . . .
H13A H 0.179484 0.312909 0.577323 0.063 Uiso 1 1 calc R U . . .
H13B H 0.164694 0.210100 0.551164 0.063 Uiso 1 1 calc R U . . .
H13C H 0.238440 0.276388 0.540899 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2906(4) 0.1075(5) 0.5842(2) 0.0427(14) Uani 1 1 d . . . . .
H14A H 0.327265 0.126075 0.561541 0.064 Uiso 1 1 calc R U . . .
H14B H 0.250314 0.064404 0.569995 0.064 Uiso 1 1 calc R U . . .
H14C H 0.318333 0.072139 0.609405 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3891(3) 0.2145(4) 0.6666(2) 0.0372(13) Uani 1 1 d . . . . .
H15 H 0.412768 0.161105 0.648444 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3446(4) 0.1654(5) 0.7039(2) 0.0447(15) Uani 1 1 d . . . . .
H16A H 0.317320 0.216197 0.720510 0.067 Uiso 1 1 calc R U . . .
H16B H 0.381101 0.130196 0.725000 0.067 Uiso 1 1 calc R U . . .
H16C H 0.306889 0.118475 0.689970 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4551(4) 0.2797(5) 0.6876(3) 0.0460(15) Uani 1 1 d . . . . .
H17A H 0.481692 0.312317 0.663179 0.069 Uiso 1 1 calc R U . . .
H17B H 0.492142 0.238500 0.705701 0.069 Uiso 1 1 calc R U . . .
H17C H 0.433465 0.329988 0.707232 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4272(3) 0.5612(4) 0.6944(2) 0.0402(14) Uani 1 1 d . . . . .
H18 H 0.441985 0.576913 0.664685 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4732(4) 0.5945(5) 0.7316(3) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.519236 0.630804 0.727095 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4521(5) 0.5749(6) 0.7746(3) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.483310 0.597926 0.800232 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3844(5) 0.5208(5) 0.7810(2) 0.0512(18) Uani 1 1 d . . . . .
C22 C 0.3553(6) 0.4964(6) 0.8245(3) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.382651 0.519229 0.851516 0.084 Uiso 1 1 calc R U . . .
C23 C 0.2915(6) 0.4430(6) 0.8278(2) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.274282 0.428954 0.857192 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2473(4) 0.4053(5) 0.7880(2) 0.0472(16) Uani 1 1 d . . . . .
C25 C 0.1805(5) 0.3500(5) 0.7893(3) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.160550 0.333905 0.817742 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1425(5) 0.3180(5) 0.7496(3) 0.058(2) Uani 1 1 d . . . . .
H26 H 0.095349 0.281870 0.750334 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1745(4) 0.3397(4) 0.7079(2) 0.0427(15) Uani 1 1 d . . . . .
H27 H 0.149205 0.314994 0.680596 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2750(4) 0.4283(4) 0.74491(19) 0.0364(13) Uani 1 1 d . . . . .
C29 C 0.3426(3) 0.4870(4) 0.7412(2) 0.0357(13) Uani 1 1 d . . . . .
Ni2 Ni -0.21155(5) 0.67989(6) 0.64152(3) 0.03235(19) Uani 1 1 d . . . . .
P2 P -0.16945(9) 0.81620(11) 0.61735(6) 0.0367(3) Uani 1 1 d . . . . .
O3 O -0.1085(3) 0.7900(3) 0.57775(15) 0.0422(10) Uani 1 1 d . . . . .
O4 O -0.4360(3) 0.4741(4) 0.64664(17) 0.0509(11) Uani 1 1 d . . . . .
N2 N -0.2829(3) 0.5548(4) 0.63182(17) 0.0364(11) Uani 1 1 d . . . . .
N41 N -0.2516(3) 0.7194(3) 0.69938(18) 0.0357(11) Uani 1 1 d . . . . .
N51 N -0.1310(3) 0.6010(3) 0.68872(17) 0.0343(10) Uani 1 1 d . . . . .
C31 C -0.1720(3) 0.6369(4) 0.5876(2) 0.0351(12) Uani 1 1 d . . . . .
C32 C -0.1214(3) 0.6923(5) 0.5630(2) 0.0374(13) Uani 1 1 d . . . . .
C33 C -0.0848(4) 0.6555(5) 0.5254(2) 0.0431(14) Uani 1 1 d . . . . .
H33 H -0.049944 0.694790 0.509317 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1020(4) 0.5592(5) 0.5130(2) 0.0449(15) Uani 1 1 d . . . . .
H34 H -0.078172 0.531554 0.487607 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1526(4) 0.5015(5) 0.5361(2) 0.0478(16) Uani 1 1 d . . . . .
H35 H -0.163485 0.435545 0.526415 0.057 Uiso 1 1 calc R U . . .
C36 C -0.1878(4) 0.5405(5) 0.5738(2) 0.0403(14) Uani 1 1 d . . . . .
C37 C -0.2399(4) 0.4837(5) 0.6036(2) 0.0436(15) Uani 1 1 d . . . . .
H37A H -0.277221 0.443685 0.584387 0.052 Uiso 1 1 calc R U . . .
H37B H -0.208505 0.438274 0.623670 0.052 Uiso 1 1 calc R U . . .
C38 C -0.3049(4) 0.5063(5) 0.6746(2) 0.0391(13) Uani 1 1 d . . . . .
H38A H -0.322577 0.557769 0.695553 0.047 Uiso 1 1 calc R U . . .
H38B H -0.258212 0.474542 0.689481 0.047 Uiso 1 1 calc R U . . .
C39 C -0.3680(4) 0.4293(5) 0.6674(2) 0.0476(16) Uani 1 1 d . . . . .
H39A H -0.350167 0.375568 0.647674 0.057 Uiso 1 1 calc R U . . .
H39B H -0.379803 0.400016 0.697092 0.057 Uiso 1 1 calc R U . . .
C40 C -0.4193(4) 0.5107(6) 0.6033(2) 0.0511(17) Uani 1 1 d . . . . .
H40A H -0.467042 0.539407 0.588243 0.061 Uiso 1 1 calc R U . . .
H40B H -0.402423 0.455341 0.584234 0.061 Uiso 1 1 calc R U . . .
C41 C -0.3563(4) 0.5890(5) 0.6068(2) 0.0415(14) Uani 1 1 d . . . . .
H41A H -0.344411 0.609682 0.575666 0.050 Uiso 1 1 calc R U . . .
H41B H -0.376074 0.647753 0.622556 0.050 Uiso 1 1 calc R U . . .
C42 C -0.1083(3) 0.8953(5) 0.6551(2) 0.0416(14) Uani 1 1 d . . . . .
H42 H -0.082594 0.944696 0.635664 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0446(4) 0.8337(5) 0.6797(3) 0.0483(16) Uani 1 1 d . . . . .
H43A H -0.067444 0.791266 0.702392 0.072 Uiso 1 1 calc R U . . .
H43B H -0.006145 0.877777 0.695014 0.072 Uiso 1 1 calc R U . . .
H43C H -0.019299 0.792379 0.657595 0.072 Uiso 1 1 calc R U . . .
C44 C -0.1549(4) 0.9520(5) 0.6884(3) 0.0534(18) Uani 1 1 d . . . . .
H44A H -0.191555 0.996099 0.671629 0.080 Uiso 1 1 calc R U . . .
H44B H -0.119689 0.991346 0.708700 0.080 Uiso 1 1 calc R U . . .
H44C H -0.183575 0.905345 0.706598 0.080 Uiso 1 1 calc R U . . .
C45 C -0.2381(4) 0.8996(5) 0.5868(3) 0.0501(17) Uani 1 1 d . . . . .
H45 H -0.271598 0.930194 0.609541 0.060 Uiso 1 1 calc R U . . .
C46 C -0.2907(5) 0.8409(6) 0.5526(2) 0.0559(18) Uani 1 1 d . . . . .
H46A H -0.258983 0.810007 0.529951 0.084 Uiso 1 1 calc R U . . .
H46B H -0.328463 0.885725 0.537157 0.084 Uiso 1 1 calc R U . . .
H46C H -0.318132 0.789482 0.568694 0.084 Uiso 1 1 calc R U . . .
C47 C -0.1953(6) 0.9840(7) 0.5629(4) 0.086(3) Uani 1 1 d . . . . .
H47A H -0.167498 1.025425 0.585907 0.129 Uiso 1 1 calc R U . . .
H47B H -0.233180 1.024567 0.544995 0.129 Uiso 1 1 calc R U . . .
H47C H -0.158209 0.955498 0.542639 0.129 Uiso 1 1 calc R U . . .
C48 C -0.3152(4) 0.7749(5) 0.7046(3) 0.0463(16) Uani 1 1 d . . . . .
H48 H -0.342956 0.801042 0.678379 0.056 Uiso 1 1 calc R U . . .
C49 C -0.3416(4) 0.7952(5) 0.7479(3) 0.055(2) Uani 1 1 d . . . . .
H49 H -0.387073 0.834030 0.750383 0.067 Uiso 1 1 calc R U . . .
C50 C -0.3028(5) 0.7599(6) 0.7861(3) 0.057(2) Uani 1 1 d . . . . .
H50 H -0.321035 0.773758 0.815311 0.069 Uiso 1 1 calc R U . . .
C51 C -0.2358(4) 0.7030(5) 0.7822(2) 0.0465(16) Uani 1 1 d . . . . .
C52 C -0.1903(6) 0.6613(6) 0.8205(2) 0.063(2) Uani 1 1 d . . . . .
H52 H -0.205481 0.673688 0.850495 0.075 Uiso 1 1 calc R U . . .
C53 C -0.1277(5) 0.6058(6) 0.8148(2) 0.057(2) Uani 1 1 d . . . . .
H53 H -0.098524 0.580927 0.840868 0.068 Uiso 1 1 calc R U . . .
C54 C -0.1035(4) 0.5829(5) 0.7702(2) 0.0479(16) Uani 1 1 d . . . . .
C55 C -0.0378(4) 0.5258(5) 0.7615(3) 0.0493(17) Uani 1 1 d . . . . .
H55 H -0.005460 0.500024 0.786032 0.059 Uiso 1 1 calc R U . . .
C56 C -0.0212(4) 0.5080(5) 0.7179(3) 0.0504(17) Uani 1 1 d . . . . .
H56 H 0.023052 0.469717 0.711675 0.060 Uiso 1 1 calc R U . . .
C57 C -0.0695(4) 0.5462(4) 0.6819(2) 0.0413(14) Uani 1 1 d . . . . .
H57 H -0.057413 0.532125 0.651443 0.050 Uiso 1 1 calc R U . . .
C58 C -0.1471(4) 0.6207(4) 0.7322(2) 0.0369(13) Uani 1 1 d . . . . .
C59 C -0.2136(4) 0.6831(4) 0.7378(2) 0.0392(14) Uani 1 1 d . . . . .
Cl1 Cl 0.04851(16) 1.00075(17) 0.55817(8) 0.0826(7) Uani 1 1 d D . . . .
Cl2 Cl 0.17088(13) 0.85681(14) 0.54700(7) 0.0661(5) Uani 1 1 d D . . . .
C61 C 0.0693(5) 0.8792(6) 0.5421(3) 0.077(3) Uani 1 1 d D . . . .
H61A H 0.049399 0.868019 0.510243 0.093 Uiso 1 1 calc R U . . .
H61B H 0.042853 0.832286 0.561844 0.093 Uiso 1 1 calc R U . . .
Cl3A Cl 0.69401(18) 0.2180(2) 0.55290(10) 0.0755(9) Uani 0.824(5) 1 d D U P A 1
Cl4A Cl 0.5310(2) 0.2096(3) 0.56580(13) 0.1012(13) Uani 0.824(5) 1 d D . P A 1
C62A C 0.6096(7) 0.1448(11) 0.5431(6) 0.102(4) Uani 0.824(5) 1 d D U P A 1
H62A H 0.616795 0.079713 0.558341 0.122 Uiso 0.824(5) 1 calc R U P A 1
H62B H 0.599049 0.133484 0.510057 0.122 Uiso 0.824(5) 1 calc R U P A 1
Cl3B Cl 0.6431(13) 0.2685(16) 0.5756(8) 0.136(7) Uani 0.176(5) 1 d D U P A 2
Cl4B Cl 0.5520(19) 0.098(2) 0.5505(12) 0.190(9) Uani 0.176(5) 1 d D U P A 2
C62B C 0.629(4) 0.174(4) 0.5338(19) 0.093(8) Uani 0.176(5) 1 d D U P A 2
H62C H 0.615103 0.203862 0.503547 0.112 Uiso 0.176(5) 1 calc R U P A 2
H62D H 0.676631 0.134688 0.531832 0.112 Uiso 0.176(5) 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
Sb1 F1 1.838(5) . ?
Sb1 F2 1.867(4) . ?
Sb1 F3 1.862(5) . ?
Sb1 F4 1.865(5) . ?
Sb1 F5 1.854(5) . ?
Sb1 F6 1.869(5) . ?
Sb2 F7 1.867(4) . ?
Sb2 F8 1.891(4) . ?
Sb2 F9 1.850(4) . ?
Sb2 F10 1.866(4) . ?
Sb2 F11 1.855(4) . ?
Sb2 F12 1.860(4) . ?
Ni1 P1 2.1184(16) . ?
Ni1 N1 2.113(5) . ?
Ni1 N21 1.951(5) . ?
Ni1 N31 2.181(5) . ?
Ni1 C1 1.862(5) . ?
P1 O1 1.653(4) . ?
P1 C12 1.840(6) . ?
P1 C15 1.832(6) . ?
O1 C2 1.377(7) . ?
O2 C9 1.432(8) . ?
O2 C10 1.428(7) . ?
N1 C7 1.484(7) . ?
N1 C8 1.486(7) . ?
N1 C11 1.482(7) . ?
N21 C27 1.328(8) . ?
N21 C28 1.378(8) . ?
N31 C18 1.328(8) . ?
N31 C29 1.352(8) . ?
C1 C2 1.387(8) . ?
C1 C6 1.390(8) . ?
C2 C3 1.390(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 C7 1.511(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.535(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.537(8) . ?
C12 C14 1.533(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.527(9) . ?
C15 C17 1.538(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.384(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(12) . ?
C21 C22 1.440(12) . ?
C21 C29 1.411(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.326(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.448(12) . ?
C24 C25 1.377(11) . ?
C24 C28 1.417(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.407(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.422(9) . ?
Ni2 P2 2.1186(17) . ?
Ni2 N2 2.101(5) . ?
Ni2 N41 1.950(5) . ?
Ni2 N51 2.179(5) . ?
Ni2 C31 1.858(6) . ?
P2 O3 1.656(5) . ?
P2 C42 1.828(7) . ?
P2 C45 1.830(7) . ?
O3 C32 1.403(7) . ?
O4 C39 1.424(8) . ?
O4 C40 1.412(8) . ?
N2 C37 1.496(8) . ?
N2 C38 1.487(8) . ?
N2 C41 1.497(8) . ?
N41 C48 1.346(8) . ?
N41 C59 1.361(8) . ?
N51 C57 1.321(8) . ?
N51 C58 1.350(8) . ?
C31 C32 1.387(9) . ?
C31 C36 1.387(8) . ?
C32 C33 1.397(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(9) . ?
C36 C37 1.503(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.516(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 1.0000 . ?
C42 C43 1.525(9) . ?
C42 C44 1.515(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.533(10) . ?
C45 C47 1.552(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.403(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.359(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(11) . ?
C51 C52 1.447(11) . ?
C51 C59 1.409(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.335(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.437(10) . ?
C54 C55 1.407(10) . ?
C54 C58 1.403(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.351(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.405(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.441(9) . ?
Cl1 C61 1.751(7) . ?
Cl2 C61 1.775(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl3A C62A 1.769(11) . ?
Cl4A C62A 1.780(12) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
Cl3B C62B 1.776(16) . ?
Cl4B C62B 1.769(17) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F2 90.5(2) . . ?
F1 Sb1 F3 91.5(3) . . ?
F1 Sb1 F4 91.6(3) . . ?
F1 Sb1 F5 90.6(3) . . ?
F1 Sb1 F6 178.5(3) . . ?
F2 Sb1 F6 88.2(2) . . ?
F3 Sb1 F2 89.4(2) . . ?
F3 Sb1 F4 176.3(3) . . ?
F3 Sb1 F6 87.7(3) . . ?
F4 Sb1 F2 88.5(2) . . ?
F4 Sb1 F6 89.2(3) . . ?
F5 Sb1 F2 178.9(2) . . ?
F5 Sb1 F3 90.5(2) . . ?
F5 Sb1 F4 91.5(2) . . ?
F5 Sb1 F6 90.7(3) . . ?
F7 Sb2 F8 90.0(2) . . ?
F9 Sb2 F7 91.5(2) . . ?
F9 Sb2 F8 89.7(2) . . ?
F9 Sb2 F10 176.38(19) . . ?
F9 Sb2 F11 92.0(2) . . ?
F9 Sb2 F12 89.04(19) . . ?
F10 Sb2 F7 90.7(2) . . ?
F10 Sb2 F8 87.4(2) . . ?
F11 Sb2 F7 90.0(2) . . ?
F11 Sb2 F8 178.3(2) . . ?
F11 Sb2 F10 90.9(2) . . ?
F11 Sb2 F12 92.2(2) . . ?
F12 Sb2 F7 177.7(2) . . ?
F12 Sb2 F8 87.7(2) . . ?
F12 Sb2 F10 88.62(19) . . ?
P1 Ni1 N31 116.78(13) . . ?
N1 Ni1 P1 149.46(14) . . ?
N1 Ni1 N31 90.87(18) . . ?
N21 Ni1 P1 100.62(14) . . ?
N21 Ni1 N1 96.44(18) . . ?
N21 Ni1 N31 80.3(2) . . ?
C1 Ni1 P1 80.52(18) . . ?
C1 Ni1 N1 82.4(2) . . ?
C1 Ni1 N21 178.8(2) . . ?
C1 Ni1 N31 99.5(2) . . ?
O1 P1 Ni1 107.75(16) . . ?
O1 P1 C12 101.5(3) . . ?
O1 P1 C15 100.9(3) . . ?
C12 P1 Ni1 118.7(2) . . ?
C15 P1 Ni1 119.5(2) . . ?
C15 P1 C12 105.6(3) . . ?
C2 O1 P1 109.8(3) . . ?
C10 O2 C9 109.7(5) . . ?
C7 N1 Ni1 104.8(3) . . ?
C7 N1 C8 111.9(5) . . ?
C8 N1 Ni1 105.1(3) . . ?
C11 N1 Ni1 116.0(3) . . ?
C11 N1 C7 110.6(4) . . ?
C11 N1 C8 108.3(4) . . ?
C27 N21 Ni1 126.1(4) . . ?
C27 N21 C28 118.1(5) . . ?
C28 N21 Ni1 115.8(4) . . ?
C18 N31 Ni1 132.3(4) . . ?
C18 N31 C29 117.9(5) . . ?
C29 N31 Ni1 109.3(4) . . ?
C2 C1 Ni1 124.1(4) . . ?
C2 C1 C6 118.6(5) . . ?
C6 C1 Ni1 117.4(4) . . ?
O1 C2 C1 116.4(5) . . ?
O1 C2 C3 121.2(5) . . ?
C1 C2 C3 122.3(6) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(6) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 114.1(5) . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 C7 125.3(6) . . ?
N1 C7 C6 108.6(5) . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.5(5) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
O2 C9 C8 112.3(5) . . ?
O2 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 H10A 109.6 . . ?
O2 C10 H10B 109.6 . . ?
O2 C10 C11 110.3(5) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N1 C11 C10 112.2(5) . . ?
N1 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
P1 C12 H12 108.4 . . ?
C13 C12 P1 108.2(4) . . ?
C13 C12 H12 108.4 . . ?
C14 C12 P1 112.3(4) . . ?
C14 C12 H12 108.4 . . ?
C14 C12 C13 111.1(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 108.1 . . ?
C16 C15 P1 111.8(4) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 110.8(6) . . ?
C17 C15 P1 109.8(4) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N31 C18 H18 118.6 . . ?
N31 C18 C19 122.7(7) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(7) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 125.4(7) . . ?
C20 C21 C29 116.4(7) . . ?
C29 C21 C22 118.2(8) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(7) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(7) . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 124.8(7) . . ?
C25 C24 C28 118.2(7) . . ?
C28 C24 C23 117.1(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(7) . . ?
C27 C26 H26 120.6 . . ?
N21 C27 C26 122.8(7) . . ?
N21 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N21 C28 C24 121.6(6) . . ?
N21 C28 C29 117.4(5) . . ?
C24 C28 C29 121.0(6) . . ?
N31 C29 C21 123.2(6) . . ?
N31 C29 C28 117.0(5) . . ?
C21 C29 C28 119.8(6) . . ?
P2 Ni2 N51 114.83(14) . . ?
N2 Ni2 P2 149.82(15) . . ?
N2 Ni2 N51 92.19(18) . . ?
N41 Ni2 P2 101.66(15) . . ?
N41 Ni2 N2 95.8(2) . . ?
N41 Ni2 N51 80.0(2) . . ?
C31 Ni2 P2 80.40(19) . . ?
C31 Ni2 N2 82.9(2) . . ?
C31 Ni2 N41 177.5(2) . . ?
C31 Ni2 N51 97.8(2) . . ?
O3 P2 Ni2 107.24(16) . . ?
O3 P2 C42 100.6(3) . . ?
O3 P2 C45 102.0(3) . . ?
C42 P2 Ni2 120.1(2) . . ?
C42 P2 C45 105.7(3) . . ?
C45 P2 Ni2 118.3(2) . . ?
C32 O3 P2 108.8(4) . . ?
C40 O4 C39 109.1(5) . . ?
C37 N2 Ni2 106.5(4) . . ?
C37 N2 C41 111.1(5) . . ?
C38 N2 Ni2 114.7(4) . . ?
C38 N2 C37 110.4(5) . . ?
C38 N2 C41 107.4(5) . . ?
C41 N2 Ni2 106.8(4) . . ?
C48 N41 Ni2 126.1(5) . . ?
C48 N41 C59 117.4(6) . . ?
C59 N41 Ni2 116.4(4) . . ?
C57 N51 Ni2 131.6(5) . . ?
C57 N51 C58 118.0(5) . . ?
C58 N51 Ni2 110.2(4) . . ?
C32 C31 Ni2 123.6(4) . . ?
C32 C31 C36 118.3(5) . . ?
C36 C31 Ni2 117.8(5) . . ?
C31 C32 O3 116.1(5) . . ?
C31 C32 C33 123.4(6) . . ?
C33 C32 O3 120.5(6) . . ?
C32 C33 H33 121.8 . . ?
C34 C33 C32 116.4(6) . . ?
C34 C33 H33 121.8 . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.3(6) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 119.8(6) . . ?
C31 C36 C37 115.0(5) . . ?
C35 C36 C37 125.0(6) . . ?
N2 C37 C36 109.4(5) . . ?
N2 C37 H37A 109.8 . . ?
N2 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
N2 C38 H38A 108.8 . . ?
N2 C38 H38B 108.8 . . ?
N2 C38 C39 113.9(5) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
O4 C39 C38 109.5(5) . . ?
O4 C39 H39A 109.8 . . ?
O4 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O4 C40 H40A 109.3 . . ?
O4 C40 H40B 109.3 . . ?
O4 C40 C41 111.7(5) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
N2 C41 C40 113.5(5) . . ?
N2 C41 H41A 108.9 . . ?
N2 C41 H41B 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
P2 C42 H42 107.7 . . ?
C43 C42 P2 109.9(4) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 P2 112.2(5) . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 111.4(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45 108.1 . . ?
C46 C45 P2 110.0(5) . . ?
C46 C45 H45 108.1 . . ?
C46 C45 C47 111.2(7) . . ?
C47 C45 P2 111.3(5) . . ?
C47 C45 H45 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N41 C48 H48 119.1 . . ?
N41 C48 C49 121.7(7) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(7) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(7) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 124.1(7) . . ?
C50 C51 C59 117.2(7) . . ?
C59 C51 C52 118.7(7) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(7) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(7) . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 124.5(7) . . ?
C58 C54 C53 118.5(7) . . ?
C58 C54 C55 117.0(7) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.3(6) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(7) . . ?
C57 C56 H56 120.0 . . ?
N51 C57 C56 122.4(7) . . ?
N51 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
N51 C58 C54 123.3(6) . . ?
N51 C58 C59 115.8(5) . . ?
C54 C58 C59 120.9(6) . . ?
N41 C59 C51 123.6(6) . . ?
N41 C59 C58 117.6(5) . . ?
C51 C59 C58 118.8(6) . . ?
Cl1 C61 Cl2 110.9(5) . . ?
Cl1 C61 H61A 109.5 . . ?
Cl1 C61 H61B 109.5 . . ?
Cl2 C61 H61A 109.5 . . ?
Cl2 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
Cl3A C62A Cl4A 107.7(7) . . ?
Cl3A C62A H62A 110.2 . . ?
Cl3A C62A H62B 110.2 . . ?
Cl4A C62A H62A 110.2 . . ?
Cl4A C62A H62B 110.2 . . ?
H62A C62A H62B 108.5 . . ?
Cl3B C62B H62C 110.2 . . ?
Cl3B C62B H62D 110.2 . . ?
Cl4B C62B Cl3B 107.5(14) . . ?
Cl4B C62B H62C 110.2 . . ?
Cl4B C62B H62D 110.2 . . ?
H62C C62B H62D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O1 C2 -12.3(4) . . . . ?
Ni1 P1 C12 C13 50.8(5) . . . . ?
Ni1 P1 C12 C14 173.7(4) . . . . ?
Ni1 P1 C15 C16 76.8(5) . . . . ?
Ni1 P1 C15 C17 -46.6(5) . . . . ?
Ni1 N1 C7 C6 36.1(5) . . . . ?
Ni1 N1 C8 C9 174.9(4) . . . . ?
Ni1 N1 C11 C10 -170.2(4) . . . . ?
Ni1 N21 C27 C26 -179.2(5) . . . . ?
Ni1 N21 C28 C24 -178.1(4) . . . . ?
Ni1 N21 C28 C29 0.8(6) . . . . ?
Ni1 N31 C18 C19 -170.9(4) . . . . ?
Ni1 N31 C29 C21 175.1(4) . . . . ?
Ni1 N31 C29 C28 -5.3(6) . . . . ?
Ni1 C1 C2 O1 1.2(8) . . . . ?
Ni1 C1 C2 C3 -179.2(5) . . . . ?
Ni1 C1 C6 C5 178.2(5) . . . . ?
Ni1 C1 C6 C7 -0.7(7) . . . . ?
P1 Ni1 C1 C2 -7.4(5) . . . . ?
P1 Ni1 C1 C6 172.4(5) . . . . ?
P1 O1 C2 C1 8.0(6) . . . . ?
P1 O1 C2 C3 -171.6(5) . . . . ?
O1 P1 C12 C13 -67.1(5) . . . . ?
O1 P1 C12 C14 55.9(5) . . . . ?
O1 P1 C15 C16 -165.4(4) . . . . ?
O1 P1 C15 C17 71.2(5) . . . . ?
O1 C2 C3 C4 -179.2(6) . . . . ?
O2 C10 C11 N1 59.1(7) . . . . ?
N1 Ni1 C1 C2 -162.0(5) . . . . ?
N1 Ni1 C1 C6 17.7(5) . . . . ?
N1 C8 C9 O2 -54.6(7) . . . . ?
N21 C28 C29 N31 3.4(7) . . . . ?
N21 C28 C29 C21 -177.0(5) . . . . ?
N31 Ni1 C1 C2 108.4(5) . . . . ?
N31 Ni1 C1 C6 -71.9(5) . . . . ?
N31 C18 C19 C20 -1.6(10) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C1 C6 C7 N1 -25.8(7) . . . . ?
C2 C1 C6 C5 -2.1(9) . . . . ?
C2 C1 C6 C7 179.1(5) . . . . ?
C2 C3 C4 C5 -2.6(10) . . . . ?
C3 C4 C5 C6 1.6(11) . . . . ?
C4 C5 C6 C1 0.8(10) . . . . ?
C4 C5 C6 C7 179.5(6) . . . . ?
C5 C6 C7 N1 155.4(6) . . . . ?
C6 C1 C2 O1 -178.5(5) . . . . ?
C6 C1 C2 C3 1.1(9) . . . . ?
C7 N1 C8 C9 -71.9(6) . . . . ?
C7 N1 C11 C10 70.6(6) . . . . ?
C8 N1 C7 C6 -77.3(6) . . . . ?
C8 N1 C11 C10 -52.3(6) . . . . ?
C9 O2 C10 C11 -60.0(7) . . . . ?
C10 O2 C9 C8 58.3(7) . . . . ?
C11 N1 C7 C6 161.8(5) . . . . ?
C11 N1 C8 C9 50.3(7) . . . . ?
C12 P1 O1 C2 113.2(4) . . . . ?
C12 P1 C15 C16 -60.1(5) . . . . ?
C12 P1 C15 C17 176.5(4) . . . . ?
C15 P1 O1 C2 -138.3(4) . . . . ?
C15 P1 C12 C13 -172.0(4) . . . . ?
C15 P1 C12 C14 -49.0(5) . . . . ?
C18 N31 C29 C21 1.8(8) . . . . ?
C18 N31 C29 C28 -178.6(5) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C19 C20 C21 C22 -179.1(6) . . . . ?
C19 C20 C21 C29 1.7(9) . . . . ?
C20 C21 C22 C23 -178.5(7) . . . . ?
C20 C21 C29 N31 -2.9(9) . . . . ?
C20 C21 C29 C28 177.5(5) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C21 C29 N31 177.9(5) . . . . ?
C22 C21 C29 C28 -1.7(8) . . . . ?
C22 C23 C24 C25 -179.6(7) . . . . ?
C22 C23 C24 C28 -0.2(10) . . . . ?
C23 C24 C25 C26 179.7(6) . . . . ?
C23 C24 C28 N21 177.9(5) . . . . ?
C23 C24 C28 C29 -0.9(8) . . . . ?
C24 C25 C26 C27 2.2(10) . . . . ?
C24 C28 C29 N31 -177.7(5) . . . . ?
C24 C28 C29 C21 1.9(8) . . . . ?
C25 C24 C28 N21 -2.6(9) . . . . ?
C25 C24 C28 C29 178.5(5) . . . . ?
C25 C26 C27 N21 -2.7(10) . . . . ?
C27 N21 C28 C24 2.3(8) . . . . ?
C27 N21 C28 C29 -178.9(5) . . . . ?
C28 N21 C27 C26 0.4(9) . . . . ?
C28 C24 C25 C26 0.3(9) . . . . ?
C29 N31 C18 C19 0.5(8) . . . . ?
C29 C21 C22 C23 0.6(10) . . . . ?
Ni2 P2 O3 C32 17.7(4) . . . . ?
Ni2 P2 C42 C43 47.2(5) . . . . ?
Ni2 P2 C42 C44 -77.4(5) . . . . ?
Ni2 P2 C45 C46 -44.2(6) . . . . ?
Ni2 P2 C45 C47 -167.9(6) . . . . ?
Ni2 N2 C37 C36 -28.8(6) . . . . ?
Ni2 N2 C38 C39 168.9(4) . . . . ?
Ni2 N2 C41 C40 -171.2(5) . . . . ?
Ni2 N41 C48 C49 176.7(5) . . . . ?
Ni2 N41 C59 C51 -178.8(4) . . . . ?
Ni2 N41 C59 C58 0.9(6) . . . . ?
Ni2 N51 C57 C56 174.6(4) . . . . ?
Ni2 N51 C58 C54 -177.9(5) . . . . ?
Ni2 N51 C58 C59 2.8(6) . . . . ?
Ni2 C31 C32 O3 -7.9(8) . . . . ?
Ni2 C31 C32 C33 172.4(5) . . . . ?
Ni2 C31 C36 C35 -173.3(5) . . . . ?
Ni2 C31 C36 C37 3.4(8) . . . . ?
P2 Ni2 C31 C32 15.4(5) . . . . ?
P2 Ni2 C31 C36 -171.3(5) . . . . ?
P2 O3 C32 C31 -8.2(6) . . . . ?
P2 O3 C32 C33 171.5(5) . . . . ?
O3 P2 C42 C43 -70.0(5) . . . . ?
O3 P2 C42 C44 165.4(5) . . . . ?
O3 P2 C45 C46 73.1(5) . . . . ?
O3 P2 C45 C47 -50.6(7) . . . . ?
O3 C32 C33 C34 -179.0(5) . . . . ?
O4 C40 C41 N2 55.3(8) . . . . ?
N2 Ni2 C31 C32 170.1(6) . . . . ?
N2 Ni2 C31 C36 -16.5(5) . . . . ?
N2 C38 C39 O4 -59.4(7) . . . . ?
N41 C48 C49 C50 0.7(10) . . . . ?
N51 Ni2 C31 C32 -98.6(5) . . . . ?
N51 Ni2 C31 C36 74.7(5) . . . . ?
N51 C58 C59 N41 -2.6(7) . . . . ?
N51 C58 C59 C51 177.2(5) . . . . ?
C31 C32 C33 C34 0.7(9) . . . . ?
C31 C36 C37 N2 18.7(8) . . . . ?
C32 C31 C36 C35 0.4(9) . . . . ?
C32 C31 C36 C37 177.1(6) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 -0.6(10) . . . . ?
C34 C35 C36 C31 0.3(10) . . . . ?
C34 C35 C36 C37 -176.0(6) . . . . ?
C35 C36 C37 N2 -164.8(6) . . . . ?
C36 C31 C32 O3 178.8(5) . . . . ?
C36 C31 C32 C33 -0.9(9) . . . . ?
C37 N2 C38 C39 -70.8(7) . . . . ?
C37 N2 C41 C40 73.1(7) . . . . ?
C38 N2 C37 C36 -153.9(5) . . . . ?
C38 N2 C41 C40 -47.7(7) . . . . ?
C39 O4 C40 C41 -61.3(7) . . . . ?
C40 O4 C39 C38 62.5(7) . . . . ?
C41 N2 C37 C36 87.1(6) . . . . ?
C41 N2 C38 C39 50.4(7) . . . . ?
C42 P2 O3 C32 144.1(4) . . . . ?
C42 P2 C45 C46 177.8(5) . . . . ?
C42 P2 C45 C47 54.1(7) . . . . ?
C45 P2 O3 C32 -107.3(4) . . . . ?
C45 P2 C42 C43 -175.7(5) . . . . ?
C45 P2 C42 C44 59.7(6) . . . . ?
C48 N41 C59 C51 -2.0(8) . . . . ?
C48 N41 C59 C58 177.8(5) . . . . ?
C48 C49 C50 C51 0.2(10) . . . . ?
C49 C50 C51 C52 -179.6(7) . . . . ?
C49 C50 C51 C59 -1.8(9) . . . . ?
C50 C51 C52 C53 178.6(7) . . . . ?
C50 C51 C59 N41 2.8(9) . . . . ?
C50 C51 C59 C58 -177.0(5) . . . . ?
C51 C52 C53 C54 -1.5(11) . . . . ?
C52 C51 C59 N41 -179.3(6) . . . . ?
C52 C51 C59 C58 1.0(9) . . . . ?
C52 C53 C54 C55 179.4(7) . . . . ?
C52 C53 C54 C58 0.3(10) . . . . ?
C53 C54 C55 C56 179.1(6) . . . . ?
C53 C54 C58 N51 -177.7(5) . . . . ?
C53 C54 C58 C59 1.6(9) . . . . ?
C54 C55 C56 C57 -0.2(9) . . . . ?
C54 C58 C59 N41 178.0(5) . . . . ?
C54 C58 C59 C51 -2.2(8) . . . . ?
C55 C54 C58 N51 3.1(9) . . . . ?
C55 C54 C58 C59 -177.6(5) . . . . ?
C55 C56 C57 N51 1.0(10) . . . . ?
C57 N51 C58 C54 -2.4(8) . . . . ?
C57 N51 C58 C59 178.3(5) . . . . ?
C58 N51 C57 C56 0.3(8) . . . . ?
C58 C54 C55 C56 -1.7(9) . . . . ?
C59 N41 C48 C49 0.2(9) . . . . ?
C59 C51 C52 C53 0.9(10) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_naser79
_database_code_depnum_ccdc_archive 'CCDC 2071700'
loop_
_audit_author_name
_audit_author_address
'Chartrand D.'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
naser.rahimi@umontreal.ca
daniel.chartrand.1@umontreal.ca
zargarian.davit@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H35 N3 Ni O2 P, C0.69 H1.38 Cl1.38, F6 Sb'
_chemical_formula_sum            'C27.69 H36.38 Cl1.38 F6 N3 Ni O2 P Sb'
_chemical_formula_weight         817.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5548(7)
_cell_length_b                   15.2342(7)
_cell_length_c                   14.8051(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.070(3)
_cell_angle_gamma                90
_cell_volume                     3269.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.512
_cell_measurement_theta_min      4.173
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    9.343
_exptl_absorpt_correction_T_max  0.2260
_exptl_absorpt_correction_T_min  0.0798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.3531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.098
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40637
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.618
_diffrn_reflns_theta_min         4.083
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.0291265
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.81
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6061
_reflns_number_total             6314
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+47.6774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.064) H4(0.067) H5(0.058) H7A(0.052) H7B(0.052) H8A(0.052)
 H8B(0.052) H9A(0.055) H9B(0.055) H10A(0.059) H10B(0.059) H11A(0.052)
 H11B(0.052) H12(0.059) H13A(0.082) H13B(0.082) H13C(0.082) H14A(0.087)
 H14B(0.087) H14C(0.087) H15(0.06) H16A(0.097) H16B(0.097) H16C(0.097)
 H17A(0.097) H17B(0.097) H17C(0.097) H18(0.06) H19(0.062) H20(0.059) H21(0.052)
 H24(0.058) H25(0.063) H26(0.056) H27(0.057) H30C(0.082) H30D(0.082)
 H30A(0.082) H30B(0.082)
 Fixed X: H3(0.33751) H4(0.289346) H5(0.283456) H7A(0.244371) H7B(0.32921)
 H8A(0.374945) H8B(0.274448) H9A(0.323046) H9B(0.338558) H10A(0.552114)
 H10B(0.451868) H11A(0.486015) H11B(0.508863) H12(0.552559) H13A(0.56476)
 H13B(0.647753) H13C(0.562608) H14A(0.524917) H14B(0.620875) H14C(0.530082)
 H15(0.367028) H16A(0.454339) H16B(0.353775) H16C(0.383257) H17A(0.229944)
 H17B(0.218678) H17C(0.226264) H18(0.141282) H19(0.000541) H20(-0.001996)
 H21(0.136343) H24(0.267587) H25(0.416549) H26(0.544226) H27(0.520866)
 H30C(0.42572) H30D(0.455198) H30A(0.500622) H30B(0.410564)
 Fixed Y: H3(-0.08898) H4(-0.129192) H5(-0.023902) H7A(0.17588) H7B(0.135714)
 H8A(0.3636) H8B(0.324451) H9A(0.274594) H9B(0.378483) H10A(0.21741)
 H10B(0.178005) H11A(0.153184) H11B(0.254784) H12(0.235656) H13A(0.072023)
 H13B(0.139936) H13C(0.165312) H14A(0.15351) H14B(0.121623) H14C(0.063188)
 H15(0.168475) H16A(0.296923) H16B(0.323161) H16C(0.345031) H17A(0.26304)
 H17B(0.222523) H17C(0.158867) H18(0.17243) H19(0.238414) H20(0.382787)
 H21(0.464948) H24(0.53006) H25(0.591094) H26(0.498574) H27(0.347726)
 H30C(0.435432) H30D(0.406795) H30A(0.430689) H30B(0.409843)
 Fixed Z: H3(0.665891) H4(0.514151) H5(0.39931) H7A(0.40518) H7B(0.356362)
 H8A(0.442972) H8B(0.415119) H9A(0.275376) H9B(0.284955) H10A(0.326773)
 H10B(0.297472) H11A(0.453172) H11B(0.470396) H12(0.766829) H13A(0.675069)
 H13B(0.696274) H13C(0.625234) H14A(0.898013) H14B(0.864186) H14C(0.843501)
 H15(0.875123) H16A(0.882448) H16B(0.909172) H16C(0.810027) H17A(0.764923)
 H17B(0.863062) H17C(0.778056) H18(0.554624) H19(0.57659) H20(0.619805)
 H21(0.638215) H24(0.633348) H25(0.637677) H26(0.637482) H27(0.624926)
 H30C(0.066196) H30D(0.169056) H30A(0.173904) H30B(0.107149)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.23889(4) 0.62910(4) 0.39823(4) 0.04086(19) Uani 1 1 d . . . . .
F1 F 0.2958(4) 0.5186(4) 0.3948(4) 0.0526(15) Uani 1 1 d . . . . .
F2 F 0.1468(4) 0.5911(4) 0.3088(4) 0.0521(14) Uani 1 1 d . . . . .
F3 F 0.3100(4) 0.6699(4) 0.3048(4) 0.0483(13) Uani 1 1 d . . . . .
F4 F 0.1671(4) 0.5878(4) 0.4909(4) 0.0521(15) Uani 1 1 d . . . . .
F5 F 0.3328(4) 0.6673(5) 0.4858(4) 0.0601(16) Uani 1 1 d . . . . .
F6 F 0.1808(4) 0.7396(4) 0.4024(5) 0.0576(16) Uani 1 1 d . . . . .
Ni1 Ni 0.36206(10) 0.22536(10) 0.59430(11) 0.0382(4) Uani 1 1 d . . . . .
P1 P 0.40574(17) 0.17506(16) 0.72466(18) 0.0420(6) Uani 1 1 d . . . . .
O1 O 0.3782(5) 0.0687(4) 0.7258(5) 0.0496(17) Uani 1 1 d . . . . .
O2 O 0.4554(5) 0.3090(5) 0.2998(5) 0.0493(17) Uani 1 1 d . . . . .
N1 N 0.3700(5) 0.2297(5) 0.4526(5) 0.0389(17) Uani 1 1 d . . . . .
N21 N 0.2208(5) 0.2754(5) 0.5811(6) 0.0405(18) Uani 1 1 d . . . . .
N31 N 0.3844(5) 0.3500(5) 0.6157(5) 0.0360(16) Uani 1 1 d . . . . .
C1 C 0.3425(6) 0.1045(6) 0.5717(7) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.3507(7) 0.0412(7) 0.6395(7) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.3320(7) -0.0458(7) 0.6194(9) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.337510 -0.088980 0.665891 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3043(8) -0.0698(7) 0.5285(8) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.289346 -0.129192 0.514151 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2989(7) -0.0067(7) 0.4605(8) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.283456 -0.023902 0.399310 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3164(6) 0.0831(7) 0.4812(7) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.3091(7) 0.1557(6) 0.4151(7) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.244371 0.175880 0.405180 0.052 Uiso 1 1 calc R U . . .
H7B H 0.329210 0.135714 0.356362 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3411(7) 0.3155(6) 0.4096(7) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.374945 0.363600 0.442972 0.052 Uiso 1 1 calc R U . . .
H8B H 0.274448 0.324451 0.415119 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3590(7) 0.3207(7) 0.3099(7) 0.046(2) Uani 1 1 d . . . . .
H9A H 0.323046 0.274594 0.275376 0.055 Uiso 1 1 calc R U . . .
H9B H 0.338558 0.378483 0.284955 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4855(7) 0.2244(7) 0.3337(7) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.552114 0.217410 0.326773 0.059 Uiso 1 1 calc R U . . .
H10B H 0.451868 0.178005 0.297472 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4685(6) 0.2135(7) 0.4337(7) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.486015 0.153184 0.453172 0.052 Uiso 1 1 calc R U . . .
H11B H 0.508863 0.254784 0.470396 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5313(7) 0.1736(7) 0.7579(7) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.552559 0.235656 0.766829 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5810(7) 0.1342(8) 0.6819(8) 0.055(3) Uani 1 1 d . . . . .
H13A H 0.564760 0.072023 0.675069 0.082 Uiso 1 1 calc R U . . .
H13B H 0.647753 0.139936 0.696274 0.082 Uiso 1 1 calc R U . . .
H13C H 0.562608 0.165312 0.625234 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5539(8) 0.1233(8) 0.8495(8) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.524917 0.153510 0.898013 0.087 Uiso 1 1 calc R U . . .
H14B H 0.620875 0.121623 0.864186 0.087 Uiso 1 1 calc R U . . .
H14C H 0.530082 0.063188 0.843501 0.087 Uiso 1 1 calc R U . . .
C15 C 0.3518(7) 0.2123(7) 0.8258(7) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.367028 0.168475 0.875123 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3892(9) 0.3026(7) 0.8600(8) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.454339 0.296923 0.882448 0.097 Uiso 1 1 calc R U . . .
H16B H 0.353775 0.323161 0.909172 0.097 Uiso 1 1 calc R U . . .
H16C H 0.383257 0.345031 0.810027 0.097 Uiso 1 1 calc R U . . .
C17 C 0.2474(8) 0.2144(8) 0.8062(9) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.229944 0.263040 0.764923 0.097 Uiso 1 1 calc R U . . .
H17B H 0.218678 0.222523 0.863062 0.097 Uiso 1 1 calc R U . . .
H17C H 0.226264 0.158867 0.778056 0.097 Uiso 1 1 calc R U . . .
C18 C 0.1407(6) 0.2326(7) 0.5715(7) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.141282 0.172430 0.554624 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0561(7) 0.2713(7) 0.5849(8) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.000541 0.238414 0.576590 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0550(7) 0.3557(7) 0.6097(7) 0.049(2) Uani 1 1 d . . . . .
H20 H -0.001996 0.382787 0.619805 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1365(6) 0.4049(7) 0.6209(7) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.136343 0.464948 0.638215 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2185(7) 0.3612(6) 0.6054(6) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.3105(6) 0.4043(6) 0.6179(7) 0.039(2) Uani 1 1 d . . . . .
C24 C 0.3200(7) 0.4937(7) 0.6290(8) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.267587 0.530060 0.633348 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4083(7) 0.5293(7) 0.6337(8) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.416549 0.591094 0.637677 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4835(6) 0.4752(7) 0.6327(7) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.544226 0.498574 0.637482 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4689(7) 0.3855(7) 0.6244(7) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.520866 0.347726 0.624926 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4027(3) 0.5513(3) 0.1643(3) 0.0587(10) Uani 0.690(3) 1 d D . P A .
Cl2A Cl 0.5777(4) 0.4819(3) 0.1092(4) 0.0533(14) Uani 0.459(3) 1 d D U P A 1
Cl2B Cl 0.5205(11) 0.4799(9) 0.0287(10) 0.080(4) Uani 0.231(3) 1 d D U P A -2
C30 C 0.4578(10) 0.4550(11) 0.1245(12) 0.068(5) Uani 0.690(3) 1 d D . P . .
H30A H 0.500622 0.430689 0.173904 0.082 Uiso 0.231(3) 1 calc R U P A -2
H30B H 0.410564 0.409843 0.107149 0.082 Uiso 0.231(3) 1 calc R U P A -2
H30C H 0.425720 0.435432 0.066196 0.082 Uiso 0.459(3) 1 calc R U P A 1
H30D H 0.455198 0.406795 0.169056 0.082 Uiso 0.459(3) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F1 1.879(5) . ?
Sb1 F2 1.890(6) . ?
Sb1 F3 1.904(5) . ?
Sb1 F4 1.904(5) . ?
Sb1 F5 1.891(6) . ?
Sb1 F6 1.887(6) . ?
Ni1 P1 2.121(3) . ?
Ni1 N1 2.113(8) . ?
Ni1 N21 2.185(7) . ?
Ni1 N31 1.948(7) . ?
Ni1 C1 1.889(9) . ?
P1 O1 1.670(7) . ?
P1 C12 1.851(11) . ?
P1 C15 1.840(10) . ?
O1 C2 1.371(12) . ?
O2 C9 1.436(12) . ?
O2 C10 1.437(12) . ?
N1 C7 1.508(11) . ?
N1 C8 1.498(12) . ?
N1 C11 1.505(11) . ?
N21 C18 1.332(12) . ?
N21 C22 1.357(12) . ?
N31 C23 1.359(11) . ?
N31 C27 1.338(12) . ?
C1 C2 1.388(14) . ?
C1 C6 1.398(14) . ?
C2 C3 1.380(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(14) . ?
C6 C7 1.474(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.514(14) . ?
C12 C14 1.566(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.549(16) . ?
C15 C17 1.523(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.395(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.339(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(13) . ?
C22 C23 1.488(13) . ?
C23 C24 1.377(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(14) . ?
C27 H27 0.9500 . ?
Cl1 C30 1.796(12) . ?
Cl2A C30 1.826(14) . ?
Cl2B C30 1.794(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F2 89.6(3) . . ?
F1 Sb1 F3 90.2(3) . . ?
F1 Sb1 F4 89.7(3) . . ?
F1 Sb1 F5 90.0(3) . . ?
F1 Sb1 F6 179.4(3) . . ?
F2 Sb1 F3 89.3(2) . . ?
F2 Sb1 F4 90.2(2) . . ?
F2 Sb1 F5 178.8(3) . . ?
F3 Sb1 F4 179.5(3) . . ?
F5 Sb1 F3 89.5(3) . . ?
F5 Sb1 F4 91.0(3) . . ?
F6 Sb1 F2 90.2(3) . . ?
F6 Sb1 F3 90.4(3) . . ?
F6 Sb1 F4 89.7(3) . . ?
F6 Sb1 F5 90.1(3) . . ?
P1 Ni1 N21 114.3(2) . . ?
N1 Ni1 P1 151.2(2) . . ?
N1 Ni1 N21 92.0(3) . . ?
N31 Ni1 P1 99.9(2) . . ?
N31 Ni1 N1 96.2(3) . . ?
N31 Ni1 N21 79.5(3) . . ?
C1 Ni1 P1 80.6(3) . . ?
C1 Ni1 N1 82.8(4) . . ?
C1 Ni1 N21 101.5(3) . . ?
C1 Ni1 N31 178.7(4) . . ?
O1 P1 Ni1 107.9(3) . . ?
O1 P1 C12 102.6(4) . . ?
O1 P1 C15 99.8(4) . . ?
C12 P1 Ni1 117.1(4) . . ?
C15 P1 Ni1 120.9(4) . . ?
C15 P1 C12 105.6(5) . . ?
C2 O1 P1 109.7(7) . . ?
C9 O2 C10 110.2(7) . . ?
C7 N1 Ni1 105.1(6) . . ?
C8 N1 Ni1 114.3(6) . . ?
C8 N1 C7 111.3(7) . . ?
C8 N1 C11 107.5(7) . . ?
C11 N1 Ni1 108.4(6) . . ?
C11 N1 C7 110.3(7) . . ?
C18 N21 Ni1 130.2(7) . . ?
C18 N21 C22 117.3(8) . . ?
C22 N21 Ni1 110.9(6) . . ?
C23 N31 Ni1 118.4(6) . . ?
C27 N31 Ni1 123.2(7) . . ?
C27 N31 C23 118.3(8) . . ?
C2 C1 Ni1 123.2(8) . . ?
C2 C1 C6 121.9(9) . . ?
C6 C1 Ni1 114.9(8) . . ?
O1 C2 C1 117.5(10) . . ?
O1 C2 C3 121.9(10) . . ?
C3 C2 C1 120.6(10) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(10) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(10) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.4(10) . . ?
C1 C6 C7 117.3(9) . . ?
C5 C6 C7 125.3(10) . . ?
N1 C7 H7A 110.1 . . ?
N1 C7 H7B 110.1 . . ?
C6 C7 N1 108.1(8) . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 113.0(8) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O2 C9 C8 110.3(8) . . ?
O2 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O2 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
O2 C10 C11 111.4(8) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N1 C11 C10 113.6(8) . . ?
N1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
P1 C12 H12 108.1 . . ?
C13 C12 P1 109.4(7) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 111.8(9) . . ?
C14 C12 P1 111.3(7) . . ?
C14 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 107.8 . . ?
C16 C15 P1 112.2(7) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 P1 110.0(8) . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 111.1(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N21 C18 H18 118.2 . . ?
N21 C18 C19 123.6(10) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.5(10) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(10) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.8(9) . . ?
C22 C21 H21 121.6 . . ?
N21 C22 C21 122.8(9) . . ?
N21 C22 C23 114.5(8) . . ?
C21 C22 C23 122.6(9) . . ?
N31 C23 C22 115.8(8) . . ?
N31 C23 C24 122.2(9) . . ?
C24 C23 C22 122.0(9) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(10) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(9) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.5(9) . . ?
C27 C26 H26 120.7 . . ?
N31 C27 C26 122.6(9) . . ?
N31 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
Cl1 C30 Cl2A 108.4(9) . . ?
Cl1 C30 H30A 109.4 . . ?
Cl1 C30 H30B 109.4 . . ?
Cl1 C30 H30C 110.0 . . ?
Cl1 C30 H30D 110.0 . . ?
Cl2A C30 H30C 110.0 . . ?
Cl2A C30 H30D 110.0 . . ?
Cl2B C30 Cl1 111.1(10) . . ?
Cl2B C30 H30A 109.4 . . ?
Cl2B C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
H30C C30 H30D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O1 C2 10.5(7) . . . . ?
Ni1 P1 C12 C13 -48.1(8) . . . . ?
Ni1 P1 C12 C14 -172.2(6) . . . . ?
Ni1 P1 C15 C16 -79.2(8) . . . . ?
Ni1 P1 C15 C17 45.0(9) . . . . ?
Ni1 N1 C7 C6 -34.5(8) . . . . ?
Ni1 N1 C8 C9 172.7(6) . . . . ?
Ni1 N1 C11 C10 -174.0(7) . . . . ?
Ni1 N21 C18 C19 164.5(8) . . . . ?
Ni1 N21 C22 C21 -166.9(8) . . . . ?
Ni1 N21 C22 C23 10.8(10) . . . . ?
Ni1 N31 C23 C22 1.3(11) . . . . ?
Ni1 N31 C23 C24 -177.3(8) . . . . ?
Ni1 N31 C27 C26 174.9(8) . . . . ?
Ni1 C1 C2 O1 -2.9(13) . . . . ?
Ni1 C1 C2 C3 177.3(8) . . . . ?
Ni1 C1 C6 C5 -178.8(7) . . . . ?
Ni1 C1 C6 C7 1.2(11) . . . . ?
P1 Ni1 C1 C2 7.7(8) . . . . ?
P1 Ni1 C1 C6 -174.1(7) . . . . ?
P1 O1 C2 C1 -5.7(11) . . . . ?
P1 O1 C2 C3 174.0(8) . . . . ?
O1 P1 C12 C13 69.8(8) . . . . ?
O1 P1 C12 C14 -54.3(8) . . . . ?
O1 P1 C15 C16 162.9(8) . . . . ?
O1 P1 C15 C17 -72.9(8) . . . . ?
O1 C2 C3 C4 -179.7(9) . . . . ?
O2 C10 C11 N1 54.7(11) . . . . ?
N1 Ni1 C1 C2 164.1(9) . . . . ?
N1 Ni1 C1 C6 -17.7(7) . . . . ?
N1 C8 C9 O2 -59.4(10) . . . . ?
N21 Ni1 C1 C2 -105.4(8) . . . . ?
N21 Ni1 C1 C6 72.9(7) . . . . ?
N21 C18 C19 C20 -0.7(18) . . . . ?
N21 C22 C23 N31 -8.7(13) . . . . ?
N21 C22 C23 C24 170.0(10) . . . . ?
N31 C23 C24 C25 3.1(16) . . . . ?
C1 C2 C3 C4 0.1(15) . . . . ?
C1 C6 C7 N1 24.2(12) . . . . ?
C2 C1 C6 C5 -0.5(14) . . . . ?
C2 C1 C6 C7 179.5(9) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?
C3 C4 C5 C6 -3.3(16) . . . . ?
C4 C5 C6 C1 2.5(14) . . . . ?
C4 C5 C6 C7 -177.5(10) . . . . ?
C5 C6 C7 N1 -155.8(9) . . . . ?
C6 C1 C2 O1 179.0(9) . . . . ?
C6 C1 C2 C3 -0.8(15) . . . . ?
C7 N1 C8 C9 -68.5(10) . . . . ?
C7 N1 C11 C10 71.5(10) . . . . ?
C8 N1 C7 C6 -158.6(8) . . . . ?
C8 N1 C11 C10 -50.0(10) . . . . ?
C9 O2 C10 C11 -58.6(10) . . . . ?
C10 O2 C9 C8 60.7(10) . . . . ?
C11 N1 C7 C6 82.2(10) . . . . ?
C11 N1 C8 C9 52.4(10) . . . . ?
C12 P1 O1 C2 -113.8(7) . . . . ?
C12 P1 C15 C16 56.8(9) . . . . ?
C12 P1 C15 C17 -179.0(8) . . . . ?
C15 P1 O1 C2 137.6(7) . . . . ?
C15 P1 C12 C13 173.9(8) . . . . ?
C15 P1 C12 C14 49.8(9) . . . . ?
C18 N21 C22 C21 0.4(15) . . . . ?
C18 N21 C22 C23 178.1(9) . . . . ?
C18 C19 C20 C21 0.8(17) . . . . ?
C19 C20 C21 C22 -0.3(16) . . . . ?
C20 C21 C22 N21 -0.3(15) . . . . ?
C20 C21 C22 C23 -177.8(9) . . . . ?
C21 C22 C23 N31 169.0(9) . . . . ?
C21 C22 C23 C24 -12.3(15) . . . . ?
C22 N21 C18 C19 0.1(16) . . . . ?
C22 C23 C24 C25 -175.5(10) . . . . ?
C23 N31 C27 C26 -2.1(15) . . . . ?
C23 C24 C25 C26 -3.8(17) . . . . ?
C24 C25 C26 C27 1.7(17) . . . . ?
C25 C26 C27 N31 1.3(17) . . . . ?
C27 N31 C23 C22 178.4(9) . . . . ?
C27 N31 C23 C24 -0.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2d-naser6
_database_code_depnum_ccdc_archive 'CCDC 2071704'
loop_
_audit_author_name
_audit_author_address
'Rahimi N.'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
naser.rahimi@umontreal.ca
zargarian.davit@umontreal.ca
daniel.chartrand.1@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        POCOP-Ni-phen
_chemical_formula_moiety         'C30 H39 N2 Ni O2 P2, F6 Sb'
_chemical_formula_sum            'C30 H39 F6 N2 Ni O2 P2 Sb'
_chemical_formula_weight         816.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.6698(6)
_cell_length_b                   13.6736(6)
_cell_length_c                   20.1046(9)
_cell_angle_alpha                104.063(2)
_cell_angle_beta                 100.134(2)
_cell_angle_gamma                90.206(2)
_cell_volume                     3321.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5436
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.975
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.510
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    8.632
_exptl_absorpt_correction_T_max  0.190058
_exptl_absorpt_correction_T_min  0.071111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 266080 reflections, Rint = 0.0862
 (227847 with I > 3sig(I), Rint = 0.0852)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   0.753572
_exptl_transmission_factor_min   0.581089
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22257
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.325
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.738
_reflns_Friedel_fraction_max     0.731
_reflns_number_gt                22086
_reflns_number_total             22257
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0024(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1618
_refine_ls_number_reflns         22257
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+0.5845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58965
 0.41035
2.a Ternary CH refined with riding coordinates:
 C3A(H3A), C6A(H6A), C15A(H15A), C18A(H18A), C3B(H3B), C6B(H6B), C15B(H15B),
 C18B(H18B), C3C(H3C), C6C(H6C), C15C(H15C), C18C(H18C), C3D(H3D), C6D(H6D),
 C15D(H15D), C18D(H18D)
2.b Aromatic/amide H refined with riding coordinates:
 C8A(H8A), C9A(H9A), C10A(H10A), C19A(H19A), C20A(H20A), C21A(H21A),
 C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C8B(H8B), C9B(H9B),
  C10B(H10B), C19B(H19B), C20B(H20B), C21B(H21B), C23B(H23B), C24B(H24B),
 C26B(H26B), C27B(H27B), C28B(H28B), C8C(H8C), C9C(H9C), C10C(H10C), C19C(H19C),
  C20C(H20C), C21C(H21C), C23C(H23C), C24C(H24C), C26C(H26C), C27C(H27C),
 C28C(H28C), C8D(H8D), C9D(H9D), C10D(H10D), C19D(H19D), C20D(H20D), C21D(H21D),
  C23D(H23D), C24D(H24D), C26D(H26D), C27D(H27D), C28D(H28D)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C16A(H16A,H16B,H16C),
 C17A(H17A,H17B,H17C), C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,H2BC), C4B(H4BA,H4BB,
 H4BC), C5B(H5BA,H5BB,H5BC), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F),
 C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C1C(H1CA,H1CB,H1CC), C2C(H2CA,H2CB,
 H2CC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C16C(H16G,H16H,H16I), C17C(H17G,H17H,H17I), C1D(H1DA,
 H1DB,H1DC), C2D(H2DA,H2DB,H2DC), C4D(H4DA,H4DB,H4DC), C5D(H5DA,H5DB,H5DC),
 C13D(H13J,H13K,H13L), C14D(H14J,H14K,H14L), C16D(H16J,H16K,H16L), C17D(H17J,
 H17K,H17L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.01528(8) 0.75873(6) 1.00196(4) 0.0307(2) Uani 1 1 d . . . . .
P1A P -0.05011(14) 0.61325(10) 0.93526(7) 0.0385(3) Uani 1 1 d . . . . .
P2A P 0.04675(11) 0.87568(10) 1.10276(7) 0.0306(3) Uani 1 1 d . . . . .
O1A O -0.0326(4) 0.5307(3) 0.9840(2) 0.0460(11) Uani 1 1 d . . . . .
O2A O 0.1354(3) 0.8216(3) 1.1513(2) 0.0353(8) Uani 1 1 d . . . . .
N1A N 0.1714(4) 0.7853(3) 0.9766(2) 0.0303(9) Uani 1 1 d . . . . .
N2A N -0.0281(4) 0.8388(3) 0.9338(2) 0.0307(9) Uani 1 1 d . . . . .
C1A C -0.0145(7) 0.5997(6) 0.8003(3) 0.0565(18) Uani 1 1 d . . . . .
H1AA H 0.026328 0.664554 0.812772 0.085 Uiso 1 1 calc GR . . . .
H1AB H -0.091415 0.610926 0.790708 0.085 Uiso 1 1 calc GR . . . .
H1AC H 0.006256 0.556233 0.758578 0.085 Uiso 1 1 calc GR . . . .
C2A C 0.1300(7) 0.5370(5) 0.8819(4) 0.0575(18) Uani 1 1 d . . . . .
H2AA H 0.143465 0.508536 0.922665 0.086 Uiso 1 1 calc GR . . . .
H2AB H 0.167522 0.603455 0.893241 0.086 Uiso 1 1 calc GR . . . .
H2AC H 0.156312 0.492071 0.842970 0.086 Uiso 1 1 calc GR . . . .
C3A C 0.0098(7) 0.5481(5) 0.8612(3) 0.0495(16) Uani 1 1 d . . . . .
H3A H -0.024632 0.478441 0.844245 0.059 Uiso 1 1 calc R . . . .
C4A C -0.2382(8) 0.4959(6) 0.8605(5) 0.072(3) Uani 1 1 d . . . . .
H4AA H -0.220904 0.448113 0.889697 0.107 Uiso 1 1 calc GR . . . .
H4AB H -0.204952 0.475828 0.819095 0.107 Uiso 1 1 calc GR . . . .
H4AC H -0.316232 0.495882 0.846220 0.107 Uiso 1 1 calc GR . . . .
C5A C -0.2562(6) 0.6447(8) 0.9618(5) 0.069(2) Uani 1 1 d . . . . .
H5AA H -0.224333 0.711041 0.988534 0.104 Uiso 1 1 calc GR . . . .
H5AB H -0.251983 0.598543 0.992509 0.104 Uiso 1 1 calc GR . . . .
H5AC H -0.331609 0.651216 0.942165 0.104 Uiso 1 1 calc GR . . . .
C6A C -0.1949(6) 0.6027(5) 0.9024(4) 0.0519(17) Uani 1 1 d . . . . .
H6A H -0.208977 0.647410 0.869515 0.062 Uiso 1 1 calc R . . . .
C7A C 0.0304(5) 0.5728(4) 1.0482(3) 0.0363(12) Uani 1 1 d . . . . .
C8A C 0.0666(5) 0.5123(4) 1.0929(3) 0.0375(12) Uani 1 1 d . . . . .
H8A H 0.048870 0.441873 1.079638 0.045 Uiso 1 1 calc R . . . .
C9A C 0.1296(5) 0.5564(4) 1.1576(3) 0.0384(12) Uani 1 1 d . . . . .
H9A H 0.155447 0.515633 1.188560 0.046 Uiso 1 1 calc R . . . .
C10A C 0.1548(5) 0.6600(4) 1.1773(3) 0.0370(12) Uani 1 1 d . . . . .
H10A H 0.197735 0.690389 1.221337 0.044 Uiso 1 1 calc R . . . .
C11A C 0.1160(5) 0.7172(4) 1.1314(3) 0.0327(11) Uani 1 1 d . . . . .
C12A C 0.0550(5) 0.6765(4) 1.0655(3) 0.0320(11) Uani 1 1 d . . . . .
C13A C 0.2334(5) 0.9952(4) 1.1098(3) 0.0412(13) Uani 1 1 d . . . . .
H13A H 0.237729 0.968102 1.060598 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.270123 0.951165 1.137455 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.267861 1.063121 1.126234 0.062 Uiso 1 1 calc GR . . . .
C14A C 0.0533(6) 1.0623(4) 1.0715(3) 0.0427(13) Uani 1 1 d . . . . .
H14A H -0.021905 1.063007 1.077308 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.057362 1.032025 1.022644 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.084383 1.131534 1.085122 0.064 Uiso 1 1 calc GR . . . .
C15A C 0.1162(5) 0.9999(4) 1.1178(3) 0.0345(11) Uani 1 1 d . . . . .
H15A H 0.115120 1.036361 1.167277 0.041 Uiso 1 1 calc R . . . .
C16A C -0.0088(7) 0.9374(5) 1.2350(3) 0.0504(16) Uani 1 1 d . . . . .
H16A H 0.042649 0.995000 1.244473 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.028253 0.880149 1.247997 0.076 Uiso 1 1 calc GR . . . .
H16C H -0.065695 0.956012 1.262415 0.076 Uiso 1 1 calc GR . . . .
C17A C -0.1440(5) 0.8225(5) 1.1410(3) 0.0432(13) Uani 1 1 d . . . . .
H17A H -0.109824 0.760076 1.146485 0.065 Uiso 1 1 calc GR . . . .
H17B H -0.182477 0.812884 1.092948 0.065 Uiso 1 1 calc GR . . . .
H17C H -0.194683 0.839857 1.173182 0.065 Uiso 1 1 calc GR . . . .
C18A C -0.0581(5) 0.9079(4) 1.1572(3) 0.0388(12) Uani 1 1 d . . . . .
H18A H -0.094210 0.968127 1.145510 0.047 Uiso 1 1 calc R . . . .
C19A C -0.1263(5) 0.8670(4) 0.9136(3) 0.0340(11) Uani 1 1 d . . . . .
H19A H -0.182936 0.847690 0.933788 0.041 Uiso 1 1 calc R . . . .
C20A C -0.1504(5) 0.9241(4) 0.8639(3) 0.0362(11) Uani 1 1 d . . . . .
H20A H -0.221815 0.942872 0.851103 0.043 Uiso 1 1 calc R . . . .
C21A C -0.0696(5) 0.9524(4) 0.8340(3) 0.0360(12) Uani 1 1 d . . . . .
H21A H -0.084546 0.991085 0.800353 0.043 Uiso 1 1 calc R . . . .
C22A C 0.0340(5) 0.9239(4) 0.8534(3) 0.0326(11) Uani 1 1 d . . . . .
C23A C 0.1246(5) 0.9494(4) 0.8244(3) 0.0352(12) Uani 1 1 d . . . . .
H23A H 0.113048 0.985406 0.789071 0.042 Uiso 1 1 calc R . . . .
C24A C 0.2247(5) 0.9232(4) 0.8465(3) 0.0368(12) Uani 1 1 d . . . . .
H24A H 0.282297 0.941432 0.826715 0.044 Uiso 1 1 calc R . . . .
C25A C 0.2456(5) 0.8682(4) 0.8996(3) 0.0335(11) Uani 1 1 d . . . . .
C26A C 0.3490(5) 0.8450(4) 0.9284(3) 0.0348(11) Uani 1 1 d . . . . .
H26A H 0.409993 0.865343 0.912668 0.042 Uiso 1 1 calc R . . . .
C27A C 0.3612(5) 0.7927(4) 0.9792(3) 0.0359(11) Uani 1 1 d . . . . .
H27A H 0.430651 0.776430 0.999012 0.043 Uiso 1 1 calc R . . . .
C28A C 0.2695(5) 0.7636(4) 1.0018(3) 0.0344(11) Uani 1 1 d . . . . .
H28A H 0.278585 0.726694 1.036634 0.041 Uiso 1 1 calc R . . . .
C29A C 0.1596(5) 0.8392(4) 0.9270(3) 0.0302(10) Uani 1 1 d . . . . .
C30A C 0.0531(5) 0.8673(4) 0.9038(3) 0.0298(10) Uani 1 1 d . . . . .
Ni1B Ni 0.03192(7) 0.68822(6) 0.49273(4) 0.02720(18) Uani 1 1 d . . . . .
P1B P 0.12921(12) 0.68885(10) 0.59461(6) 0.0310(3) Uani 1 1 d . . . . .
P2B P -0.10677(11) 0.64114(9) 0.40796(6) 0.0284(2) Uani 1 1 d . . . . .
O1B O 0.0507(4) 0.7290(3) 0.65201(19) 0.0369(8) Uani 1 1 d . . . . .
O2B O -0.2127(3) 0.6765(3) 0.44405(19) 0.0334(8) Uani 1 1 d . . . . .
N1B N 0.0569(4) 0.8427(3) 0.4904(2) 0.0283(9) Uani 1 1 d . . . . .
N2B N 0.1421(4) 0.6712(3) 0.4343(2) 0.0284(9) Uani 1 1 d . . . . .
C1B C 0.2230(7) 0.8864(5) 0.6433(4) 0.0556(19) Uani 1 1 d . . . . .
H1BA H 0.159778 0.899278 0.665506 0.083 Uiso 1 1 calc GR . . . .
H1BB H 0.208660 0.903364 0.597998 0.083 Uiso 1 1 calc GR . . . .
H1BC H 0.284631 0.928024 0.673146 0.083 Uiso 1 1 calc GR . . . .
C2B C 0.3357(6) 0.7466(7) 0.5889(4) 0.0549(17) Uani 1 1 d . . . . .
H2BA H 0.310104 0.754934 0.541749 0.082 Uiso 1 1 calc GR . . . .
H2BB H 0.353269 0.676238 0.586338 0.082 Uiso 1 1 calc GR . . . .
H2BC H 0.399881 0.790798 0.610569 0.082 Uiso 1 1 calc GR . . . .
C3B C 0.2478(5) 0.7746(4) 0.6326(3) 0.0404(13) Uani 1 1 d . . . . .
H3B H 0.275935 0.763411 0.679750 0.048 Uiso 1 1 calc R . . . .
C4B C 0.2348(6) 0.5762(5) 0.6864(4) 0.0518(17) Uani 1 1 d . . . . .
H4BA H 0.196143 0.616070 0.721082 0.078 Uiso 1 1 calc GR . . . .
H4BB H 0.305010 0.609636 0.690508 0.078 Uiso 1 1 calc GR . . . .
H4BC H 0.244776 0.508716 0.694509 0.078 Uiso 1 1 calc GR . . . .
C5B C 0.0696(6) 0.4986(5) 0.6012(3) 0.0462(15) Uani 1 1 d . . . . .
H5BA H 0.035628 0.482879 0.551876 0.069 Uiso 1 1 calc GR . . . .
H5BB H 0.019065 0.532901 0.629781 0.069 Uiso 1 1 calc GR . . . .
H5BC H 0.089688 0.435907 0.614531 0.069 Uiso 1 1 calc GR . . . .
C6B C 0.1695(6) 0.5670(4) 0.6127(3) 0.0394(12) Uani 1 1 d . . . . .
H6B H 0.214898 0.534639 0.578276 0.047 Uiso 1 1 calc R . . . .
C7B C -0.0565(5) 0.7278(4) 0.6195(3) 0.0335(11) Uani 1 1 d . . . . .
C8B C -0.1346(6) 0.7503(4) 0.6607(3) 0.0402(13) Uani 1 1 d . . . . .
H8B H -0.116354 0.766413 0.710108 0.048 Uiso 1 1 calc R . . . .
C9B C -0.2416(6) 0.7482(4) 0.6266(3) 0.0408(13) Uani 1 1 d . . . . .
H9B H -0.296704 0.763717 0.653488 0.049 Uiso 1 1 calc R . . . .
C10B C -0.2680(5) 0.7242(4) 0.5549(3) 0.0363(11) Uani 1 1 d . . . . .
H10B H -0.340587 0.722520 0.532169 0.044 Uiso 1 1 calc R . . . .
C11B C -0.1863(5) 0.7024(4) 0.5163(3) 0.0317(10) Uani 1 1 d . . . . .
C12B C -0.0787(4) 0.7042(4) 0.5469(3) 0.0296(10) Uani 1 1 d . . . . .
C13B C -0.1409(6) 0.8081(5) 0.3492(3) 0.0429(13) Uani 1 1 d . . . . .
H13D H -0.068805 0.839665 0.368088 0.064 Uiso 1 1 calc GR . . . .
H13E H -0.186969 0.828478 0.384133 0.064 Uiso 1 1 calc GR . . . .
H13F H -0.171144 0.829869 0.307125 0.064 Uiso 1 1 calc GR . . . .
C14B C -0.0532(5) 0.6566(5) 0.2830(3) 0.0411(13) Uani 1 1 d . . . . .
H14D H -0.043913 0.584275 0.278295 0.062 Uiso 1 1 calc GR . . . .
H14E H 0.015875 0.693794 0.303103 0.062 Uiso 1 1 calc GR . . . .
H14F H -0.079724 0.668572 0.236973 0.062 Uiso 1 1 calc GR . . . .
C15B C -0.1345(5) 0.6929(4) 0.3310(3) 0.0355(12) Uani 1 1 d . . . . .
H15B H -0.206636 0.664141 0.304406 0.043 Uiso 1 1 calc R . . . .
C16B C -0.2400(6) 0.4806(5) 0.3157(3) 0.0451(14) Uani 1 1 d . . . . .
H16D H -0.229175 0.500204 0.273498 0.068 Uiso 1 1 calc GR . . . .
H16E H -0.298740 0.517764 0.334192 0.068 Uiso 1 1 calc GR . . . .
H16F H -0.257939 0.407932 0.304226 0.068 Uiso 1 1 calc GR . . . .
C17B C -0.1423(6) 0.4541(4) 0.4298(3) 0.0449(14) Uani 1 1 d . . . . .
H17D H -0.197587 0.484382 0.455691 0.067 Uiso 1 1 calc GR . . . .
H17E H -0.072577 0.463266 0.461263 0.067 Uiso 1 1 calc GR . . . .
H17F H -0.160208 0.381843 0.410182 0.067 Uiso 1 1 calc GR . . . .
C18B C -0.1367(5) 0.5053(4) 0.3705(3) 0.0349(11) Uani 1 1 d . . . . .
H18B H -0.075656 0.477329 0.347570 0.042 Uiso 1 1 calc R . . . .
C19B C 0.1855(5) 0.5857(4) 0.4076(3) 0.0322(10) Uani 1 1 d . . . . .
H19B H 0.164589 0.525566 0.418562 0.039 Uiso 1 1 calc R . . . .
C20B C 0.2620(5) 0.5806(4) 0.3633(3) 0.0374(12) Uani 1 1 d . . . . .
H20B H 0.291169 0.517972 0.345014 0.045 Uiso 1 1 calc R . . . .
C21B C 0.2933(5) 0.6662(4) 0.3472(3) 0.0350(11) Uani 1 1 d . . . . .
H21B H 0.345416 0.663760 0.318181 0.042 Uiso 1 1 calc R . . . .
C22B C 0.2478(5) 0.7587(4) 0.3739(3) 0.0341(11) Uani 1 1 d . . . . .
C23B C 0.2716(5) 0.8521(4) 0.3568(3) 0.0377(12) Uani 1 1 d . . . . .
H23B H 0.321191 0.853571 0.326639 0.045 Uiso 1 1 calc R . . . .
C24B C 0.2242(5) 0.9370(4) 0.3830(3) 0.0382(12) Uani 1 1 d . . . . .
H24B H 0.239995 0.997100 0.370213 0.046 Uiso 1 1 calc R . . . .
C25B C 0.1508(5) 0.9394(4) 0.4296(3) 0.0323(11) Uani 1 1 d . . . . .
C26B C 0.1008(5) 1.0263(4) 0.4605(3) 0.0388(13) Uani 1 1 d . . . . .
H26B H 0.113967 1.088980 0.450201 0.047 Uiso 1 1 calc R . . . .
C27B C 0.0326(5) 1.0197(4) 0.5059(3) 0.0381(12) Uani 1 1 d . . . . .
H27B H 0.000089 1.078197 0.528106 0.046 Uiso 1 1 calc R . . . .
C28B C 0.0119(5) 0.9263(4) 0.5188(3) 0.0334(11) Uani 1 1 d . . . . .
H28B H -0.036516 0.922423 0.549273 0.040 Uiso 1 1 calc R . . . .
C29B C 0.1259(4) 0.8491(4) 0.4472(3) 0.0292(10) Uani 1 1 d . . . . .
C30B C 0.1733(4) 0.7578(4) 0.4179(2) 0.0287(10) Uani 1 1 d . . . . .
Ni1C Ni 0.57837(8) 0.22927(6) 0.52010(4) 0.02955(19) Uani 1 1 d . . . . .
P1C P 0.54571(12) 0.39060(10) 0.53443(7) 0.0315(3) Uani 1 1 d . . . . .
P2C P 0.59615(12) 0.09783(10) 0.56404(7) 0.0343(3) Uani 1 1 d . . . . .
O1C O 0.4144(3) 0.3927(3) 0.5297(2) 0.0371(8) Uani 1 1 d . . . . .
O2C O 0.4778(3) 0.0760(3) 0.5837(2) 0.0380(8) Uani 1 1 d . . . . .
N1C N 0.5163(4) 0.1678(3) 0.4107(2) 0.0319(9) Uani 1 1 d . . . . .
N2C N 0.7131(4) 0.2219(3) 0.4844(2) 0.0322(9) Uani 1 1 d . . . . .
C1C C 0.5376(6) 0.4036(5) 0.3968(3) 0.0436(13) Uani 1 1 d . . . . .
H1CA H 0.466596 0.369221 0.387311 0.065 Uiso 1 1 calc GR . . . .
H1CB H 0.592130 0.353400 0.389477 0.065 Uiso 1 1 calc GR . . . .
H1CC H 0.538812 0.447881 0.365170 0.065 Uiso 1 1 calc GR . . . .
C2C C 0.4919(6) 0.5580(5) 0.4807(4) 0.0463(14) Uani 1 1 d . . . . .
H2CA H 0.510715 0.599597 0.528652 0.069 Uiso 1 1 calc GR . . . .
H2CB H 0.416016 0.535301 0.471091 0.069 Uiso 1 1 calc GR . . . .
H2CC H 0.504270 0.597870 0.448158 0.069 Uiso 1 1 calc GR . . . .
C3C C 0.5614(5) 0.4663(4) 0.4719(3) 0.0372(12) Uani 1 1 d . . . . .
H3C H 0.638029 0.491883 0.482065 0.045 Uiso 1 1 calc R . . . .
C4C C 0.7206(6) 0.4771(5) 0.6362(3) 0.0488(15) Uani 1 1 d . . . . .
H4CA H 0.751066 0.483123 0.595699 0.073 Uiso 1 1 calc GR . . . .
H4CB H 0.740899 0.413446 0.647953 0.073 Uiso 1 1 calc GR . . . .
H4CC H 0.748368 0.533727 0.675967 0.073 Uiso 1 1 calc GR . . . .
C5C C 0.5450(6) 0.4577(5) 0.6770(3) 0.0485(15) Uani 1 1 d . . . . .
H5CA H 0.559065 0.389000 0.681554 0.073 Uiso 1 1 calc GR . . . .
H5CB H 0.467448 0.464578 0.665323 0.073 Uiso 1 1 calc GR . . . .
H5CC H 0.574111 0.506142 0.721194 0.073 Uiso 1 1 calc GR . . . .
C6C C 0.5990(6) 0.4788(4) 0.6190(3) 0.0396(13) Uani 1 1 d . . . . .
H6C H 0.580870 0.548326 0.614566 0.047 Uiso 1 1 calc R . . . .
C7C C 0.3755(5) 0.3078(4) 0.5467(3) 0.0320(11) Uani 1 1 d . . . . .
C8C C 0.2719(5) 0.3058(4) 0.5595(3) 0.0376(12) Uani 1 1 d . . . . .
H8C H 0.226275 0.359530 0.554620 0.045 Uiso 1 1 calc R . . . .
C9C C 0.2363(5) 0.2229(4) 0.5798(3) 0.0347(11) Uani 1 1 d . . . . .
H9C H 0.165107 0.219384 0.588262 0.042 Uiso 1 1 calc R . . . .
C10C C 0.3050(5) 0.1444(4) 0.5878(3) 0.0332(11) Uani 1 1 d . . . . .
H10C H 0.281366 0.088061 0.602097 0.040 Uiso 1 1 calc R . . . .
C11C C 0.4075(5) 0.1510(4) 0.5743(3) 0.0319(10) Uani 1 1 d . . . . .
C12C C 0.4454(5) 0.2312(4) 0.5518(3) 0.0305(10) Uani 1 1 d . . . . .
C13C C 0.5388(9) -0.0654(5) 0.4494(4) 0.065(2) Uani 1 1 d . . . . .
H13G H 0.542419 -0.020551 0.418459 0.097 Uiso 1 1 calc GR . . . .
H13H H 0.466911 -0.065273 0.461053 0.097 Uiso 1 1 calc GR . . . .
H13I H 0.553858 -0.134156 0.425788 0.097 Uiso 1 1 calc GR . . . .
C14C C 0.7369(8) -0.0340(6) 0.5026(5) 0.061(2) Uani 1 1 d . . . . .
H14G H 0.786699 -0.006227 0.546457 0.092 Uiso 1 1 calc GR . . . .
H14H H 0.745422 0.005232 0.468910 0.092 Uiso 1 1 calc GR . . . .
H14I H 0.752371 -0.104527 0.483850 0.092 Uiso 1 1 calc GR . . . .
C15C C 0.6216(6) -0.0287(4) 0.5159(3) 0.0456(14) Uani 1 1 d . . . . .
H15C H 0.614094 -0.075225 0.546425 0.055 Uiso 1 1 calc R . . . .
C16C C 0.6882(6) 0.0288(5) 0.6822(4) 0.0517(16) Uani 1 1 d . . . . .
H16G H 0.715277 -0.030812 0.653305 0.078 Uiso 1 1 calc GR . . . .
H16H H 0.614409 0.013819 0.686574 0.078 Uiso 1 1 calc GR . . . .
H16I H 0.733714 0.046634 0.728576 0.078 Uiso 1 1 calc GR . . . .
C17C C 0.6659(6) 0.2153(5) 0.6968(3) 0.0481(15) Uani 1 1 d . . . . .
H17G H 0.592250 0.210659 0.704945 0.072 Uiso 1 1 calc GR . . . .
H17H H 0.673837 0.271671 0.675577 0.072 Uiso 1 1 calc GR . . . .
H17I H 0.716096 0.226704 0.741339 0.072 Uiso 1 1 calc GR . . . .
C18C C 0.6902(5) 0.1173(5) 0.6480(3) 0.0405(13) Uani 1 1 d . . . . .
H18C H 0.764418 0.125364 0.638855 0.049 Uiso 1 1 calc R . . . .
C19C C 0.8112(5) 0.2484(4) 0.5215(3) 0.0343(11) Uani 1 1 d . . . . .
H19C H 0.818766 0.276571 0.570278 0.041 Uiso 1 1 calc R . . . .
C20C C 0.9036(5) 0.2367(4) 0.4917(3) 0.0374(12) Uani 1 1 d . . . . .
H20C H 0.972005 0.258183 0.519835 0.045 Uiso 1 1 calc R . . . .
C21C C 0.8947(5) 0.1938(4) 0.4215(3) 0.0379(12) Uani 1 1 d . . . . .
H21C H 0.957285 0.184271 0.401125 0.046 Uiso 1 1 calc R . . . .
C22C C 0.7927(5) 0.1640(4) 0.3798(3) 0.0357(11) Uani 1 1 d . . . . .
C23C C 0.7745(6) 0.1208(5) 0.3060(3) 0.0435(14) Uani 1 1 d . . . . .
H23C H 0.833920 0.111750 0.282483 0.052 Uiso 1 1 calc R . . . .
C24C C 0.6759(6) 0.0932(5) 0.2696(3) 0.0481(15) Uani 1 1 d . . . . .
H24C H 0.666825 0.063768 0.220903 0.058 Uiso 1 1 calc R . . . .
C25C C 0.5830(5) 0.1070(5) 0.3024(3) 0.0409(13) Uani 1 1 d . . . . .
C26C C 0.4764(6) 0.0813(6) 0.2672(3) 0.0529(17) Uani 1 1 d . . . . .
H26C H 0.461910 0.051190 0.218514 0.063 Uiso 1 1 calc R . . . .
C27C C 0.3941(6) 0.1000(5) 0.3035(3) 0.0474(15) Uani 1 1 d . . . . .
H27C H 0.321954 0.083572 0.280187 0.057 Uiso 1 1 calc R . . . .
C28C C 0.4169(5) 0.1434(4) 0.3752(3) 0.0368(12) Uani 1 1 d . . . . .
H28C H 0.358853 0.156176 0.399759 0.044 Uiso 1 1 calc R . . . .
C29C C 0.5978(5) 0.1492(4) 0.3748(3) 0.0353(11) Uani 1 1 d . . . . .
C30C C 0.7031(5) 0.1792(4) 0.4144(3) 0.0330(11) Uani 1 1 d . . . . .
Ni1D Ni 0.57064(8) 0.25942(6) 0.01586(4) 0.02788(18) Uani 1 1 d . . . . .
P1D P 0.42877(11) 0.25784(9) 0.06430(7) 0.0292(3) Uani 1 1 d . . . . .
P2D P 0.74657(11) 0.25134(10) 0.02175(6) 0.0297(3) Uani 1 1 d . . . . .
O1D O 0.4288(3) 0.1502(3) 0.08770(19) 0.0330(8) Uani 1 1 d . . . . .
O2D O 0.7673(3) 0.1298(3) 0.0149(2) 0.0346(8) Uani 1 1 d . . . . .
N1D N 0.5138(4) 0.1900(3) -0.0936(2) 0.0294(9) Uani 1 1 d . . . . .
N2D N 0.5349(4) 0.3812(3) -0.0170(2) 0.0285(8) Uani 1 1 d . . . . .
C1D C 0.2687(5) 0.1607(5) -0.0469(3) 0.0434(13) Uani 1 1 d . . . . .
H1DA H 0.296137 0.100121 -0.033346 0.065 Uiso 1 1 calc GR . . . .
H1DB H 0.305195 0.173606 -0.083290 0.065 Uiso 1 1 calc GR . . . .
H1DC H 0.191341 0.150549 -0.064791 0.065 Uiso 1 1 calc GR . . . .
C2D C 0.2587(5) 0.3492(5) -0.0029(3) 0.0424(13) Uani 1 1 d . . . . .
H2DA H 0.305384 0.364112 -0.033589 0.064 Uiso 1 1 calc GR . . . .
H2DB H 0.266852 0.404285 0.039494 0.064 Uiso 1 1 calc GR . . . .
H2DC H 0.183825 0.342595 -0.027134 0.064 Uiso 1 1 calc GR . . . .
C3D C 0.2897(5) 0.2510(4) 0.0165(3) 0.0350(11) Uani 1 1 d . . . . .
H3D H 0.241941 0.239922 0.048913 0.042 Uiso 1 1 calc R . . . .
C4D C 0.3352(6) 0.3370(5) 0.1831(3) 0.0454(14) Uani 1 1 d . . . . .
H4DA H 0.341215 0.271178 0.194299 0.068 Uiso 1 1 calc GR . . . .
H4DB H 0.265958 0.338762 0.152778 0.068 Uiso 1 1 calc GR . . . .
H4DC H 0.340053 0.390304 0.226246 0.068 Uiso 1 1 calc GR . . . .
C5D C 0.5343(6) 0.3638(6) 0.1940(3) 0.0471(15) Uani 1 1 d . . . . .
H5DA H 0.591159 0.377268 0.169633 0.071 Uiso 1 1 calc GR . . . .
H5DB H 0.547250 0.300825 0.208560 0.071 Uiso 1 1 calc GR . . . .
H5DC H 0.534086 0.419559 0.235166 0.071 Uiso 1 1 calc GR . . . .
C6D C 0.4265(5) 0.3541(4) 0.1455(3) 0.0344(11) Uani 1 1 d . . . . .
H6D H 0.415442 0.420090 0.132805 0.041 Uiso 1 1 calc R . . . .
C7D C 0.5168(5) 0.0943(4) 0.0728(3) 0.0300(10) Uani 1 1 d . . . . .
C8D C 0.5247(5) -0.0016(4) 0.0841(3) 0.0319(11) Uani 1 1 d . . . . .
H8D H 0.469087 -0.030686 0.100308 0.038 Uiso 1 1 calc R . . . .
C9D C 0.6157(5) -0.0546(4) 0.0712(3) 0.0335(11) Uani 1 1 d . . . . .
H9D H 0.622243 -0.120482 0.078629 0.040 Uiso 1 1 calc R . . . .
C10D C 0.6975(5) -0.0113(4) 0.0475(3) 0.0341(11) Uani 1 1 d . . . . .
H10D H 0.760087 -0.046844 0.039193 0.041 Uiso 1 1 calc R . . . .
C11D C 0.6852(5) 0.0847(4) 0.0364(3) 0.0317(10) Uani 1 1 d . . . . .
C12D C 0.5939(5) 0.1387(4) 0.0463(3) 0.0309(11) Uani 1 1 d . . . . .
C13D C 0.7607(5) 0.2351(5) -0.1176(3) 0.0408(13) Uani 1 1 d . . . . .
H13J H 0.694563 0.271581 -0.123408 0.061 Uiso 1 1 calc GR . . . .
H13K H 0.742517 0.162851 -0.126142 0.061 Uiso 1 1 calc GR . . . .
H13L H 0.804724 0.245703 -0.150983 0.061 Uiso 1 1 calc GR . . . .
C14D C 0.9343(5) 0.2298(5) -0.0375(3) 0.0394(12) Uani 1 1 d . . . . .
H14J H 0.926126 0.156208 -0.046242 0.059 Uiso 1 1 calc GR . . . .
H14K H 0.975635 0.257581 0.009458 0.059 Uiso 1 1 calc GR . . . .
H14L H 0.972114 0.247014 -0.071952 0.059 Uiso 1 1 calc GR . . . .
C15D C 0.8233(5) 0.2743(4) -0.0434(3) 0.0330(11) Uani 1 1 d . . . . .
H15D H 0.834506 0.349093 -0.034985 0.040 Uiso 1 1 calc R . . . .
C16D C 0.8131(6) 0.4288(5) 0.1206(3) 0.0463(15) Uani 1 1 d . . . . .
H16J H 0.742242 0.439543 0.133551 0.069 Uiso 1 1 calc GR . . . .
H16K H 0.815639 0.453657 0.079080 0.069 Uiso 1 1 calc GR . . . .
H16L H 0.868363 0.465319 0.159184 0.069 Uiso 1 1 calc GR . . . .
C17D C 0.8155(6) 0.2691(5) 0.1643(3) 0.0475(15) Uani 1 1 d . . . . .
H17J H 0.833711 0.198072 0.153640 0.071 Uiso 1 1 calc GR . . . .
H17K H 0.740051 0.273735 0.169430 0.071 Uiso 1 1 calc GR . . . .
H17L H 0.861273 0.305748 0.207888 0.071 Uiso 1 1 calc GR . . . .
C18D C 0.8335(5) 0.3157(5) 0.1048(3) 0.0375(12) Uani 1 1 d . . . . .
H18D H 0.909965 0.307264 0.098938 0.045 Uiso 1 1 calc R . . . .
C19D C 0.5413(5) 0.4751(4) 0.0224(3) 0.0336(11) Uani 1 1 d . . . . .
H19D H 0.573627 0.487327 0.070250 0.040 Uiso 1 1 calc R . . . .
C20D C 0.5025(5) 0.5566(4) -0.0035(3) 0.0367(12) Uani 1 1 d . . . . .
H20D H 0.508244 0.622638 0.026364 0.044 Uiso 1 1 calc R . . . .
C21D C 0.4556(5) 0.5404(4) -0.0729(3) 0.0360(12) Uani 1 1 d . . . . .
H21D H 0.428851 0.595084 -0.091292 0.043 Uiso 1 1 calc R . . . .
C22D C 0.4482(5) 0.4420(4) -0.1159(3) 0.0318(10) Uani 1 1 d . . . . .
C23D C 0.3985(5) 0.4178(4) -0.1881(3) 0.0378(12) Uani 1 1 d . . . . .
H23D H 0.373173 0.470690 -0.208945 0.045 Uiso 1 1 calc R . . . .
C24D C 0.3869(5) 0.3216(4) -0.2272(3) 0.0388(12) Uani 1 1 d . . . . .
H24D H 0.353103 0.307519 -0.274797 0.047 Uiso 1 1 calc R . . . .
C25D C 0.4257(5) 0.2403(4) -0.1968(3) 0.0330(11) Uani 1 1 d . . . . .
C26D C 0.4160(5) 0.1378(4) -0.2346(3) 0.0383(12) Uani 1 1 d . . . . .
H26D H 0.381412 0.119112 -0.282088 0.046 Uiso 1 1 calc R . . . .
C27D C 0.4575(5) 0.0657(4) -0.2015(3) 0.0365(12) Uani 1 1 d . . . . .
H27D H 0.453960 -0.003176 -0.226433 0.044 Uiso 1 1 calc R . . . .
C28D C 0.5048(5) 0.0942(4) -0.1313(3) 0.0324(11) Uani 1 1 d . . . . .
H28D H 0.531869 0.043267 -0.109053 0.039 Uiso 1 1 calc R . . . .
C29D C 0.4762(4) 0.2615(4) -0.1266(3) 0.0300(10) Uani 1 1 d . . . . .
C30D C 0.4873(4) 0.3639(4) -0.0856(3) 0.0300(10) Uani 1 1 d . . . . .
Sb1A Sb 0.03343(3) 0.22996(3) 0.73512(2) 0.03702(9) Uani 1 1 d . . . . .
F1A F 0.1162(4) 0.3357(3) 0.7224(3) 0.0623(11) Uani 1 1 d . . . . .
F2A F -0.0797(5) 0.3154(4) 0.7484(3) 0.0790(16) Uani 1 1 d . . . . .
F3A F 0.0875(6) 0.2703(6) 0.8308(2) 0.099(2) Uani 1 1 d . . . . .
F4A F -0.0227(4) 0.1948(4) 0.6392(2) 0.0646(12) Uani 1 1 d . . . . .
F5A F 0.1436(4) 0.1428(4) 0.7192(4) 0.0768(15) Uani 1 1 d . . . . .
F6A F -0.0505(4) 0.1251(4) 0.7472(3) 0.0706(14) Uani 1 1 d . . . . .
Sb1B Sb 0.56008(3) 0.76281(2) 0.78557(2) 0.03151(8) Uani 1 1 d . . . . .
F1B F 0.4245(3) 0.8192(3) 0.78485(18) 0.0426(8) Uani 1 1 d . . . . .
F2B F 0.6072(4) 0.8707(3) 0.7532(2) 0.0490(9) Uani 1 1 d . . . . .
F3B F 0.6050(3) 0.8391(3) 0.87788(18) 0.0512(9) Uani 1 1 d . . . . .
F4B F 0.6961(3) 0.7081(3) 0.7844(2) 0.0487(9) Uani 1 1 d . . . . .
F5B F 0.5148(4) 0.6888(3) 0.69346(17) 0.0468(9) Uani 1 1 d . . . . .
F6B F 0.5118(4) 0.6571(3) 0.8188(2) 0.0528(10) Uani 1 1 d . . . . .
Sb1C Sb 0.12694(3) 0.28055(2) 0.31789(2) 0.03500(9) Uani 1 1 d . . . . .
F1C F 0.0897(4) 0.3536(3) 0.4025(2) 0.0575(11) Uani 1 1 d . . . . .
F2C F 0.0889(4) 0.3892(3) 0.2785(2) 0.0561(10) Uani 1 1 d . . . . .
F3C F -0.0131(3) 0.2224(4) 0.2882(3) 0.0657(13) Uani 1 1 d . . . . .
F4C F 0.1651(5) 0.2068(3) 0.2354(2) 0.0642(13) Uani 1 1 d . . . . .
F5C F 0.1623(3) 0.1726(3) 0.3594(2) 0.0470(8) Uani 1 1 d . . . . .
F6C F 0.2668(3) 0.3371(3) 0.3493(2) 0.0480(9) Uani 1 1 d . . . . .
Sb1D Sb 0.53170(3) 0.72160(3) 0.20792(2) 0.04315(10) Uani 1 1 d . . . . .
F1D F 0.6421(5) 0.6433(5) 0.1778(3) 0.0911(19) Uani 1 1 d . . . . .
F2D F 0.4405(5) 0.6082(4) 0.1629(4) 0.0933(19) Uani 1 1 d . . . . .
F3D F 0.5579(9) 0.6819(8) 0.2911(4) 0.142(4) Uani 1 1 d . . . . .
F4D F 0.5060(5) 0.7619(3) 0.1247(2) 0.0722(15) Uani 1 1 d . . . . .
F5D F 0.4174(5) 0.7935(5) 0.2369(3) 0.0865(17) Uani 1 1 d . . . . .
F6D F 0.6253(5) 0.8351(5) 0.2473(4) 0.097(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A P1A 2.1777(16) . ?
Ni1A P2A 2.2269(15) . ?
Ni1A N1A 2.178(5) . ?
Ni1A N2A 1.961(5) . ?
Ni1A C12A 1.904(5) . ?
P1A O1A 1.658(4) . ?
P1A C3A 1.828(7) . ?
P1A C6A 1.830(7) . ?
P2A O2A 1.653(4) . ?
P2A C15A 1.843(5) . ?
P2A C18A 1.855(6) . ?
O1A C7A 1.381(7) . ?
O2A C11A 1.394(6) . ?
N1A C28A 1.320(8) . ?
N1A C29A 1.366(7) . ?
N2A C19A 1.328(8) . ?
N2A C30A 1.380(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C3A 1.544(9) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C3A 1.525(12) . ?
C3A H3A 1.0000 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A C6A 1.541(10) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C6A 1.534(13) . ?
C6A H6A 1.0000 . ?
C7A C8A 1.386(8) . ?
C7A C12A 1.396(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.394(9) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.394(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.379(8) . ?
C11A C12A 1.392(8) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13A C15A 1.522(9) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14A C15A 1.535(8) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C18A 1.533(9) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17A C18A 1.528(8) . ?
C18A H18A 1.0000 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.406(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.373(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.388(9) . ?
C22A C23A 1.453(8) . ?
C22A C30A 1.407(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.347(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.438(8) . ?
C25A C26A 1.405(9) . ?
C25A C29A 1.402(8) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.371(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.409(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.433(8) . ?
Ni1B P1B 2.1950(16) . ?
Ni1B P2B 2.1935(16) . ?
Ni1B N1B 2.148(4) . ?
Ni1B N2B 1.957(5) . ?
Ni1B C12B 1.903(5) . ?
P1B O1B 1.650(4) . ?
P1B C3B 1.834(6) . ?
P1B C6B 1.845(6) . ?
P2B O2B 1.654(4) . ?
P2B C15B 1.834(5) . ?
P2B C18B 1.837(5) . ?
O1B C7B 1.397(7) . ?
O2B C11B 1.388(6) . ?
N1B C28B 1.326(7) . ?
N1B C29B 1.353(7) . ?
N2B C19B 1.327(7) . ?
N2B C30B 1.378(6) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C3B 1.532(9) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C2B C3B 1.531(10) . ?
C3B H3B 1.0000 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4B C6B 1.540(8) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C5B C6B 1.521(9) . ?
C6B H6B 1.0000 . ?
C7B C8B 1.388(8) . ?
C7B C12B 1.393(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.404(10) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(9) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.390(8) . ?
C11B C12B 1.391(8) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B C15B 1.534(8) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B C15B 1.535(8) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16B C18B 1.533(8) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17B C18B 1.532(8) . ?
C18B H18B 1.0000 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.417(8) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.364(8) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.416(8) . ?
C22B C23B 1.445(8) . ?
C22B C30B 1.406(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.343(9) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.426(8) . ?
C25B C26B 1.409(8) . ?
C25B C29B 1.412(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.379(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.398(8) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.428(7) . ?
Ni1C P1C 2.2046(16) . ?
Ni1C P2C 2.1831(16) . ?
Ni1C N1C 2.156(5) . ?
Ni1C N2C 1.959(5) . ?
Ni1C C12C 1.902(6) . ?
P1C O1C 1.651(4) . ?
P1C C3C 1.847(6) . ?
P1C C6C 1.843(6) . ?
P2C O2C 1.659(4) . ?
P2C C15C 1.826(6) . ?
P2C C18C 1.847(6) . ?
O1C C7C 1.397(6) . ?
O2C C11C 1.386(7) . ?
N1C C28C 1.330(8) . ?
N1C C29C 1.353(8) . ?
N2C C19C 1.331(8) . ?
N2C C30C 1.368(7) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C3C 1.521(9) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C2C C3C 1.527(9) . ?
C3C H3C 1.0000 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C4C C6C 1.520(10) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C5C C6C 1.534(9) . ?
C6C H6C 1.0000 . ?
C7C C8C 1.382(8) . ?
C7C C12C 1.385(8) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.393(8) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.406(8) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.379(8) . ?
C11C C12C 1.397(7) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C13C C15C 1.522(11) . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C14C C15C 1.529(11) . ?
C15C H15C 1.0000 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C16C C18C 1.532(8) . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C17C C18C 1.525(10) . ?
C18C H18C 1.0000 . ?
C19C H19C 0.9500 . ?
C19C C20C 1.398(9) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.375(9) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.410(9) . ?
C22C C23C 1.435(8) . ?
C22C C30C 1.424(8) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.333(10) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.439(9) . ?
C25C C26C 1.410(9) . ?
C25C C29C 1.408(8) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.365(10) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.397(8) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.430(8) . ?
Ni1D P1D 2.1922(16) . ?
Ni1D P2D 2.2159(17) . ?
Ni1D N1D 2.165(4) . ?
Ni1D N2D 1.962(4) . ?
Ni1D C12D 1.902(5) . ?
P1D O1D 1.651(4) . ?
P1D C3D 1.842(6) . ?
P1D C6D 1.836(5) . ?
P2D O2D 1.660(4) . ?
P2D C15D 1.845(5) . ?
P2D C18D 1.846(5) . ?
O1D C7D 1.390(7) . ?
O2D C11D 1.390(6) . ?
N1D C28D 1.336(7) . ?
N1D C29D 1.352(7) . ?
N2D C19D 1.329(7) . ?
N2D C30D 1.367(7) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1D C3D 1.528(8) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C2D C3D 1.522(8) . ?
C3D H3D 1.0000 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C4D C6D 1.535(8) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C5D C6D 1.517(9) . ?
C6D H6D 1.0000 . ?
C7D C8D 1.385(7) . ?
C7D C12D 1.393(8) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.393(9) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.400(8) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.389(7) . ?
C11D C12D 1.393(8) . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C13D C15D 1.529(8) . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C14D C15D 1.531(9) . ?
C15D H15D 1.0000 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C16D C18D 1.533(9) . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C17D C18D 1.535(8) . ?
C18D H18D 1.0000 . ?
C19D H19D 0.9500 . ?
C19D C20D 1.397(8) . ?
C20D H20D 0.9500 . ?
C20D C21D 1.380(8) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.405(7) . ?
C22D C23D 1.435(8) . ?
C22D C30D 1.403(7) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.351(8) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.442(8) . ?
C25D C26D 1.416(8) . ?
C25D C29D 1.404(7) . ?
C26D H26D 0.9500 . ?
C26D C27D 1.374(8) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.392(8) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.434(7) . ?
Sb1A F1A 1.876(4) . ?
Sb1A F2A 1.867(5) . ?
Sb1A F3A 1.869(5) . ?
Sb1A F4A 1.877(4) . ?
Sb1A F5A 1.859(5) . ?
Sb1A F6A 1.869(4) . ?
Sb1B F1B 1.885(4) . ?
Sb1B F2B 1.885(3) . ?
Sb1B F3B 1.881(3) . ?
Sb1B F4B 1.882(4) . ?
Sb1B F5B 1.869(3) . ?
Sb1B F6B 1.876(3) . ?
Sb1C F1C 1.891(4) . ?
Sb1C F2C 1.873(4) . ?
Sb1C F3C 1.877(4) . ?
Sb1C F4C 1.865(4) . ?
Sb1C F5C 1.883(3) . ?
Sb1C F6C 1.869(4) . ?
Sb1D F1D 1.860(5) . ?
Sb1D F2D 1.870(5) . ?
Sb1D F3D 1.857(5) . ?
Sb1D F4D 1.863(4) . ?
Sb1D F5D 1.853(5) . ?
Sb1D F6D 1.871(5) . ?

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
P1A Ni1A P2A 153.27(7) . . ?
P1A Ni1A N1A 107.16(13) . . ?
N1A Ni1A P2A 93.83(12) . . ?
N2A Ni1A P1A 96.99(14) . . ?
N2A Ni1A P2A 102.68(14) . . ?
N2A Ni1A N1A 80.74(18) . . ?
C12A Ni1A P1A 80.82(17) . . ?
C12A Ni1A P2A 79.41(17) . . ?
C12A Ni1A N1A 99.8(2) . . ?
C12A Ni1A N2A 177.8(2) . . ?
O1A P1A Ni1A 106.85(16) . . ?
O1A P1A C3A 100.4(3) . . ?
O1A P1A C6A 103.4(3) . . ?
C3A P1A Ni1A 121.7(2) . . ?
C3A P1A C6A 105.1(4) . . ?
C6A P1A Ni1A 116.6(3) . . ?
O2A P2A Ni1A 101.81(15) . . ?
O2A P2A C15A 100.1(2) . . ?
O2A P2A C18A 102.3(2) . . ?
C15A P2A Ni1A 125.53(19) . . ?
C15A P2A C18A 101.2(3) . . ?
C18A P2A Ni1A 121.4(2) . . ?
C7A O1A P1A 111.1(3) . . ?
C11A O2A P2A 109.8(3) . . ?
C28A N1A Ni1A 132.6(4) . . ?
C28A N1A C29A 117.9(5) . . ?
C29A N1A Ni1A 109.4(4) . . ?
C19A N2A Ni1A 126.9(4) . . ?
C19A N2A C30A 117.6(5) . . ?
C30A N2A Ni1A 115.5(4) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C1A H1AA 109.5 . . ?
C3A C1A H1AB 109.5 . . ?
C3A C1A H1AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
P1A C3A H3A 107.2 . . ?
C1A C3A P1A 111.5(5) . . ?
C1A C3A H3A 107.2 . . ?
C2A C3A P1A 112.3(4) . . ?
C2A C3A C1A 111.2(7) . . ?
C2A C3A H3A 107.2 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C4A H4AA 109.5 . . ?
C6A C4A H4AB 109.5 . . ?
C6A C4A H4AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
P1A C6A H6A 106.5 . . ?
C4A C6A P1A 114.4(6) . . ?
C4A C6A H6A 106.5 . . ?
C5A C6A P1A 110.6(5) . . ?
C5A C6A C4A 111.8(7) . . ?
C5A C6A H6A 106.5 . . ?
O1A C7A C8A 119.9(5) . . ?
O1A C7A C12A 117.7(5) . . ?
C8A C7A C12A 122.3(5) . . ?
C7A C8A H8A 120.5 . . ?
C7A C8A C9A 119.0(5) . . ?
C9A C8A H8A 120.5 . . ?
C8A C9A H9A 119.8 . . ?
C8A C9A C10A 120.4(5) . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A H10A 120.8 . . ?
C11A C10A C9A 118.5(5) . . ?
C11A C10A H10A 120.8 . . ?
C10A C11A O2A 119.5(5) . . ?
C10A C11A C12A 123.3(5) . . ?
C12A C11A O2A 117.1(5) . . ?
C7A C12A Ni1A 122.8(4) . . ?
C11A C12A Ni1A 120.8(4) . . ?
C11A C12A C7A 116.4(5) . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C13A H13A 109.5 . . ?
C15A C13A H13B 109.5 . . ?
C15A C13A H13C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C15A C14A H14C 109.5 . . ?
P2A C15A H15A 106.8 . . ?
C13A C15A P2A 114.3(4) . . ?
C13A C15A C14A 111.4(5) . . ?
C13A C15A H15A 106.8 . . ?
C14A C15A P2A 110.1(4) . . ?
C14A C15A H15A 106.8 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C16A H16A 109.5 . . ?
C18A C16A H16B 109.5 . . ?
C18A C16A H16C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C18A C17A H17A 109.5 . . ?
C18A C17A H17B 109.5 . . ?
C18A C17A H17C 109.5 . . ?
P2A C18A H18A 107.5 . . ?
C16A C18A P2A 111.3(5) . . ?
C16A C18A H18A 107.5 . . ?
C17A C18A P2A 111.7(4) . . ?
C17A C18A C16A 111.1(5) . . ?
C17A C18A H18A 107.5 . . ?
N2A C19A H19A 118.4 . . ?
N2A C19A C20A 123.2(5) . . ?
C20A C19A H19A 118.4 . . ?
C19A C20A H20A 120.4 . . ?
C21A C20A C19A 119.3(6) . . ?
C21A C20A H20A 120.4 . . ?
C20A C21A H21A 120.3 . . ?
C20A C21A C22A 119.3(5) . . ?
C22A C21A H21A 120.3 . . ?
C21A C22A C23A 123.5(5) . . ?
C21A C22A C30A 118.7(5) . . ?
C30A C22A C23A 117.9(5) . . ?
C22A C23A H23A 119.2 . . ?
C24A C23A C22A 121.5(5) . . ?
C24A C23A H23A 119.2 . . ?
C23A C24A H24A 119.5 . . ?
C23A C24A C25A 121.1(5) . . ?
C25A C24A H24A 119.5 . . ?
C26A C25A C24A 123.8(5) . . ?
C29A C25A C24A 119.0(5) . . ?
C29A C25A C26A 117.2(5) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A C25A 119.7(5) . . ?
C27A C26A H26A 120.2 . . ?
C26A C27A H27A 120.5 . . ?
C26A C27A C28A 119.1(6) . . ?
C28A C27A H27A 120.5 . . ?
N1A C28A C27A 122.9(5) . . ?
N1A C28A H28A 118.6 . . ?
C27A C28A H28A 118.6 . . ?
N1A C29A C25A 123.2(5) . . ?
N1A C29A C30A 116.8(5) . . ?
C25A C29A C30A 120.1(5) . . ?
N2A C30A C22A 122.0(5) . . ?
N2A C30A C29A 117.5(5) . . ?
C22A C30A C29A 120.4(5) . . ?
P2B Ni1B P1B 154.14(6) . . ?
N1B Ni1B P1B 100.43(12) . . ?
N1B Ni1B P2B 100.68(13) . . ?
N2B Ni1B P1B 100.96(14) . . ?
N2B Ni1B P2B 97.00(13) . . ?
N2B Ni1B N1B 80.82(18) . . ?
C12B Ni1B P1B 80.88(17) . . ?
C12B Ni1B P2B 81.15(17) . . ?
C12B Ni1B N1B 99.18(19) . . ?
C12B Ni1B N2B 178.1(2) . . ?
O1B P1B Ni1B 105.58(16) . . ?
O1B P1B C3B 100.8(3) . . ?
O1B P1B C6B 101.9(3) . . ?
C3B P1B Ni1B 121.94(19) . . ?
C3B P1B C6B 104.8(3) . . ?
C6B P1B Ni1B 118.5(2) . . ?
O2B P2B Ni1B 105.10(15) . . ?
O2B P2B C15B 100.8(2) . . ?
O2B P2B C18B 102.5(2) . . ?
C15B P2B Ni1B 124.34(19) . . ?
C15B P2B C18B 102.7(3) . . ?
C18B P2B Ni1B 118.1(2) . . ?
C7B O1B P1B 111.5(3) . . ?
C11B O2B P2B 111.6(4) . . ?
C28B N1B Ni1B 131.6(4) . . ?
C28B N1B C29B 118.1(4) . . ?
C29B N1B Ni1B 110.1(3) . . ?
C19B N2B Ni1B 126.9(4) . . ?
C19B N2B C30B 118.1(5) . . ?
C30B N2B Ni1B 115.0(4) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3B C1B H1BA 109.5 . . ?
C3B C1B H1BB 109.5 . . ?
C3B C1B H1BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C3B C2B H2BC 109.5 . . ?
P1B C3B H3B 107.1 . . ?
C1B C3B P1B 113.4(5) . . ?
C1B C3B H3B 107.1 . . ?
C2B C3B P1B 109.8(4) . . ?
C2B C3B C1B 111.9(6) . . ?
C2B C3B H3B 107.1 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C6B C4B H4BA 109.5 . . ?
C6B C4B H4BB 109.5 . . ?
C6B C4B H4BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C6B C5B H5BA 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
C6B C5B H5BC 109.5 . . ?
P1B C6B H6B 107.9 . . ?
C4B C6B P1B 114.1(4) . . ?
C4B C6B H6B 107.9 . . ?
C5B C6B P1B 109.0(5) . . ?
C5B C6B C4B 109.9(5) . . ?
C5B C6B H6B 107.9 . . ?
C8B C7B O1B 118.9(5) . . ?
C8B C7B C12B 123.5(6) . . ?
C12B C7B O1B 117.6(5) . . ?
C7B C8B H8B 121.2 . . ?
C7B C8B C9B 117.6(5) . . ?
C9B C8B H8B 121.2 . . ?
C8B C9B H9B 119.5 . . ?
C10B C9B C8B 121.1(6) . . ?
C10B C9B H9B 119.5 . . ?
C9B C10B H10B 120.6 . . ?
C9B C10B C11B 118.8(6) . . ?
C11B C10B H10B 120.6 . . ?
O2B C11B C10B 119.0(5) . . ?
O2B C11B C12B 118.1(5) . . ?
C10B C11B C12B 122.9(5) . . ?
C7B C12B Ni1B 122.1(4) . . ?
C11B C12B Ni1B 121.6(4) . . ?
C11B C12B C7B 116.1(5) . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C15B C13B H13D 109.5 . . ?
C15B C13B H13E 109.5 . . ?
C15B C13B H13F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C15B C14B H14E 109.5 . . ?
C15B C14B H14F 109.5 . . ?
P2B C15B H15B 106.9 . . ?
C13B C15B P2B 113.2(4) . . ?
C13B C15B C14B 112.3(5) . . ?
C13B C15B H15B 106.9 . . ?
C14B C15B P2B 110.3(4) . . ?
C14B C15B H15B 106.9 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C16B H16D 109.5 . . ?
C18B C16B H16E 109.5 . . ?
C18B C16B H16F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C18B C17B H17D 109.5 . . ?
C18B C17B H17E 109.5 . . ?
C18B C17B H17F 109.5 . . ?
P2B C18B H18B 107.9 . . ?
C16B C18B P2B 113.9(4) . . ?
C16B C18B H18B 107.9 . . ?
C17B C18B P2B 108.9(4) . . ?
C17B C18B C16B 110.3(5) . . ?
C17B C18B H18B 107.9 . . ?
N2B C19B H19B 118.7 . . ?
N2B C19B C20B 122.6(5) . . ?
C20B C19B H19B 118.7 . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B C19B 119.5(5) . . ?
C21B C20B H20B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C20B C21B C22B 119.6(5) . . ?
C22B C21B H21B 120.2 . . ?
C21B C22B C23B 123.7(5) . . ?
C30B C22B C21B 117.4(5) . . ?
C30B C22B C23B 118.8(5) . . ?
C22B C23B H23B 119.7 . . ?
C24B C23B C22B 120.7(5) . . ?
C24B C23B H23B 119.7 . . ?
C23B C24B H24B 119.1 . . ?
C23B C24B C25B 121.9(5) . . ?
C25B C24B H24B 119.1 . . ?
C26B C25B C24B 124.7(5) . . ?
C26B C25B C29B 116.6(5) . . ?
C29B C25B C24B 118.7(5) . . ?
C25B C26B H26B 120.3 . . ?
C27B C26B C25B 119.5(5) . . ?
C27B C26B H26B 120.3 . . ?
C26B C27B H27B 120.3 . . ?
C26B C27B C28B 119.4(5) . . ?
C28B C27B H27B 120.3 . . ?
N1B C28B C27B 122.9(5) . . ?
N1B C28B H28B 118.6 . . ?
C27B C28B H28B 118.6 . . ?
N1B C29B C25B 123.6(5) . . ?
N1B C29B C30B 116.5(4) . . ?
C25B C29B C30B 120.0(5) . . ?
N2B C30B C22B 122.7(5) . . ?
N2B C30B C29B 117.4(5) . . ?
C22B C30B C29B 119.9(5) . . ?
P2C Ni1C P1C 148.47(7) . . ?
N1C Ni1C P1C 102.65(13) . . ?
N1C Ni1C P2C 104.56(13) . . ?
N2C Ni1C P1C 101.98(14) . . ?
N2C Ni1C P2C 97.89(14) . . ?
N2C Ni1C N1C 80.66(19) . . ?
C12C Ni1C P1C 79.82(17) . . ?
C12C Ni1C P2C 81.21(17) . . ?
C12C Ni1C N1C 97.3(2) . . ?
C12C Ni1C N2C 177.5(2) . . ?
O1C P1C Ni1C 103.73(15) . . ?
O1C P1C C3C 99.6(2) . . ?
O1C P1C C6C 103.7(3) . . ?
C3C P1C Ni1C 125.1(2) . . ?
C6C P1C Ni1C 118.9(2) . . ?
C6C P1C C3C 102.4(3) . . ?
O2C P2C Ni1C 105.87(16) . . ?
O2C P2C C15C 100.3(3) . . ?
O2C P2C C18C 103.9(3) . . ?
C15C P2C Ni1C 124.7(2) . . ?
C15C P2C C18C 104.1(3) . . ?
C18C P2C Ni1C 115.21(19) . . ?
C7C O1C P1C 110.6(4) . . ?
C11C O2C P2C 112.0(3) . . ?
C28C N1C Ni1C 132.2(4) . . ?
C28C N1C C29C 117.6(5) . . ?
C29C N1C Ni1C 110.2(4) . . ?
C19C N2C Ni1C 126.8(4) . . ?
C19C N2C C30C 118.3(5) . . ?
C30C N2C Ni1C 114.8(4) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C3C C1C H1CA 109.5 . . ?
C3C C1C H1CB 109.5 . . ?
C3C C1C H1CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C3C C2C H2CA 109.5 . . ?
C3C C2C H2CB 109.5 . . ?
C3C C2C H2CC 109.5 . . ?
P1C C3C H3C 107.5 . . ?
C1C C3C P1C 112.1(4) . . ?
C1C C3C C2C 110.3(5) . . ?
C1C C3C H3C 107.5 . . ?
C2C C3C P1C 111.6(4) . . ?
C2C C3C H3C 107.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C6C C4C H4CA 109.5 . . ?
C6C C4C H4CB 109.5 . . ?
C6C C4C H4CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C6C C5C H5CA 109.5 . . ?
C6C C5C H5CB 109.5 . . ?
C6C C5C H5CC 109.5 . . ?
P1C C6C H6C 107.4 . . ?
C4C C6C P1C 110.9(4) . . ?
C4C C6C C5C 112.4(6) . . ?
C4C C6C H6C 107.4 . . ?
C5C C6C P1C 111.2(4) . . ?
C5C C6C H6C 107.4 . . ?
C8C C7C O1C 119.0(5) . . ?
C8C C7C C12C 123.6(5) . . ?
C12C C7C O1C 117.3(5) . . ?
C7C C8C H8C 120.9 . . ?
C7C C8C C9C 118.3(5) . . ?
C9C C8C H8C 120.9 . . ?
C8C C9C H9C 119.8 . . ?
C8C C9C C10C 120.4(5) . . ?
C10C C9C H9C 119.8 . . ?
C9C C10C H10C 120.8 . . ?
C11C C10C C9C 118.5(5) . . ?
C11C C10C H10C 120.8 . . ?
O2C C11C C12C 117.4(5) . . ?
C10C C11C O2C 119.6(5) . . ?
C10C C11C C12C 123.0(5) . . ?
C7C C12C Ni1C 121.3(4) . . ?
C7C C12C C11C 116.2(5) . . ?
C11C C12C Ni1C 122.2(4) . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C15C C13C H13G 109.5 . . ?
C15C C13C H13H 109.5 . . ?
C15C C13C H13I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C15C C14C H14G 109.5 . . ?
C15C C14C H14H 109.5 . . ?
C15C C14C H14I 109.5 . . ?
P2C C15C H15C 107.0 . . ?
C13C C15C P2C 111.9(5) . . ?
C13C C15C C14C 112.7(7) . . ?
C13C C15C H15C 107.0 . . ?
C14C C15C P2C 111.0(5) . . ?
C14C C15C H15C 107.0 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C18C C16C H16G 109.5 . . ?
C18C C16C H16H 109.5 . . ?
C18C C16C H16I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C18C C17C H17G 109.5 . . ?
C18C C17C H17H 109.5 . . ?
C18C C17C H17I 109.5 . . ?
P2C C18C H18C 107.8 . . ?
C16C C18C P2C 113.5(5) . . ?
C16C C18C H18C 107.8 . . ?
C17C C18C P2C 108.9(4) . . ?
C17C C18C C16C 111.0(6) . . ?
C17C C18C H18C 107.8 . . ?
N2C C19C H19C 118.6 . . ?
N2C C19C C20C 122.8(5) . . ?
C20C C19C H19C 118.6 . . ?
C19C C20C H20C 120.2 . . ?
C21C C20C C19C 119.6(5) . . ?
C21C C20C H20C 120.2 . . ?
C20C C21C H21C 120.0 . . ?
C20C C21C C22C 119.9(6) . . ?
C22C C21C H21C 120.0 . . ?
C21C C22C C23C 124.3(6) . . ?
C21C C22C C30C 116.7(5) . . ?
C30C C22C C23C 119.0(5) . . ?
C22C C23C H23C 119.3 . . ?
C24C C23C C22C 121.4(6) . . ?
C24C C23C H23C 119.3 . . ?
C23C C24C H24C 119.2 . . ?
C23C C24C C25C 121.5(5) . . ?
C25C C24C H24C 119.2 . . ?
C26C C25C C24C 124.7(6) . . ?
C29C C25C C24C 118.6(6) . . ?
C29C C25C C26C 116.7(6) . . ?
C25C C26C H26C 120.2 . . ?
C27C C26C C25C 119.6(6) . . ?
C27C C26C H26C 120.2 . . ?
C26C C27C H27C 120.3 . . ?
C26C C27C C28C 119.4(6) . . ?
C28C C27C H27C 120.3 . . ?
N1C C28C C27C 123.1(6) . . ?
N1C C28C H28C 118.5 . . ?
C27C C28C H28C 118.5 . . ?
N1C C29C C25C 123.6(6) . . ?
N1C C29C C30C 115.9(5) . . ?
C25C C29C C30C 120.5(5) . . ?
N2C C30C C22C 122.7(5) . . ?
N2C C30C C29C 118.2(5) . . ?
C22C C30C C29C 119.0(5) . . ?
P1D Ni1D P2D 150.01(6) . . ?
N1D Ni1D P1D 104.57(13) . . ?
N1D Ni1D P2D 100.90(13) . . ?
N2D Ni1D P1D 95.11(14) . . ?
N2D Ni1D P2D 104.43(14) . . ?
N2D Ni1D N1D 80.78(17) . . ?
C12D Ni1D P1D 81.32(18) . . ?
C12D Ni1D P2D 79.86(19) . . ?
C12D Ni1D N1D 97.60(19) . . ?
C12D Ni1D N2D 175.6(2) . . ?
O1D P1D Ni1D 105.71(16) . . ?
O1D P1D C3D 99.7(2) . . ?
O1D P1D C6D 104.0(2) . . ?
C3D P1D Ni1D 123.80(19) . . ?
C6D P1D Ni1D 117.20(19) . . ?
C6D P1D C3D 103.5(3) . . ?
O2D P2D Ni1D 103.49(16) . . ?
O2D P2D C15D 99.7(2) . . ?
O2D P2D C18D 104.1(3) . . ?
C15D P2D Ni1D 126.4(2) . . ?
C15D P2D C18D 102.2(3) . . ?
C18D P2D Ni1D 117.5(2) . . ?
C7D O1D P1D 112.5(3) . . ?
C11D O2D P2D 110.2(3) . . ?
C28D N1D Ni1D 133.0(4) . . ?
C28D N1D C29D 117.4(5) . . ?
C29D N1D Ni1D 109.5(3) . . ?
C19D N2D Ni1D 126.1(4) . . ?
C19D N2D C30D 118.4(5) . . ?
C30D N2D Ni1D 115.0(3) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C3D C1D H1DA 109.5 . . ?
C3D C1D H1DB 109.5 . . ?
C3D C1D H1DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C3D C2D H2DA 109.5 . . ?
C3D C2D H2DB 109.5 . . ?
C3D C2D H2DC 109.5 . . ?
P1D C3D H3D 106.8 . . ?
C1D C3D P1D 111.8(4) . . ?
C1D C3D H3D 106.8 . . ?
C2D C3D P1D 112.4(4) . . ?
C2D C3D C1D 111.8(5) . . ?
C2D C3D H3D 106.8 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C6D C4D H4DA 109.5 . . ?
C6D C4D H4DB 109.5 . . ?
C6D C4D H4DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C6D C5D H5DA 109.5 . . ?
C6D C5D H5DB 109.5 . . ?
C6D C5D H5DC 109.5 . . ?
P1D C6D H6D 107.1 . . ?
C4D C6D P1D 114.2(4) . . ?
C4D C6D H6D 107.1 . . ?
C5D C6D P1D 110.4(4) . . ?
C5D C6D C4D 110.7(5) . . ?
C5D C6D H6D 107.1 . . ?
O1D C7D C12D 117.2(5) . . ?
C8D C7D O1D 119.8(5) . . ?
C8D C7D C12D 122.9(5) . . ?
C7D C8D H8D 120.6 . . ?
C7D C8D C9D 118.7(5) . . ?
C9D C8D H8D 120.6 . . ?
C8D C9D H9D 119.8 . . ?
C8D C9D C10D 120.4(5) . . ?
C10D C9D H9D 119.8 . . ?
C9D C10D H10D 120.7 . . ?
C11D C10D C9D 118.5(6) . . ?
C11D C10D H10D 120.7 . . ?
O2D C11D C12D 118.0(5) . . ?
C10D C11D O2D 119.1(5) . . ?
C10D C11D C12D 122.8(5) . . ?
C7D C12D Ni1D 122.4(4) . . ?
C7D C12D C11D 116.4(5) . . ?
C11D C12D Ni1D 120.9(4) . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C15D C13D H13J 109.5 . . ?
C15D C13D H13K 109.5 . . ?
C15D C13D H13L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C15D C14D H14J 109.5 . . ?
C15D C14D H14K 109.5 . . ?
C15D C14D H14L 109.5 . . ?
P2D C15D H15D 107.4 . . ?
C13D C15D P2D 111.5(4) . . ?
C13D C15D C14D 109.6(5) . . ?
C13D C15D H15D 107.4 . . ?
C14D C15D P2D 113.4(4) . . ?
C14D C15D H15D 107.4 . . ?
H16J C16D H16K 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C18D C16D H16J 109.5 . . ?
C18D C16D H16K 109.5 . . ?
C18D C16D H16L 109.5 . . ?
H17J C17D H17K 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C18D C17D H17J 109.5 . . ?
C18D C17D H17K 109.5 . . ?
C18D C17D H17L 109.5 . . ?
P2D C18D H18D 108.2 . . ?
C16D C18D P2D 109.0(4) . . ?
C16D C18D C17D 111.9(5) . . ?
C16D C18D H18D 108.2 . . ?
C17D C18D P2D 111.2(4) . . ?
C17D C18D H18D 108.2 . . ?
N2D C19D H19D 118.7 . . ?
N2D C19D C20D 122.7(5) . . ?
C20D C19D H19D 118.7 . . ?
C19D C20D H20D 120.2 . . ?
C21D C20D C19D 119.5(5) . . ?
C21D C20D H20D 120.2 . . ?
C20D C21D H21D 120.5 . . ?
C20D C21D C22D 119.0(5) . . ?
C22D C21D H21D 120.5 . . ?
C21D C22D C23D 122.8(5) . . ?
C30D C22D C21D 118.0(5) . . ?
C30D C22D C23D 119.1(5) . . ?
C22D C23D H23D 119.2 . . ?
C24D C23D C22D 121.5(5) . . ?
C24D C23D H23D 119.2 . . ?
C23D C24D H24D 119.9 . . ?
C23D C24D C25D 120.2(5) . . ?
C25D C24D H24D 119.9 . . ?
C26D C25D C24D 123.2(5) . . ?
C29D C25D C24D 119.7(5) . . ?
C29D C25D C26D 117.0(5) . . ?
C25D C26D H26D 120.5 . . ?
C27D C26D C25D 119.0(5) . . ?
C27D C26D H26D 120.5 . . ?
C26D C27D H27D 120.2 . . ?
C26D C27D C28D 119.6(5) . . ?
C28D C27D H27D 120.2 . . ?
N1D C28D C27D 123.1(5) . . ?
N1D C28D H28D 118.4 . . ?
C27D C28D H28D 118.4 . . ?
N1D C29D C25D 123.8(5) . . ?
N1D C29D C30D 116.8(5) . . ?
C25D C29D C30D 119.4(5) . . ?
N2D C30D C22D 122.3(5) . . ?
N2D C30D C29D 117.7(5) . . ?
C22D C30D C29D 120.0(5) . . ?
F1A Sb1A F4A 89.5(2) . . ?
F2A Sb1A F1A 90.3(2) . . ?
F2A Sb1A F3A 89.2(3) . . ?
F2A Sb1A F4A 88.9(3) . . ?
F2A Sb1A F6A 89.2(3) . . ?
F3A Sb1A F1A 89.2(3) . . ?
F3A Sb1A F4A 177.7(3) . . ?
F3A Sb1A F6A 91.3(3) . . ?
F5A Sb1A F1A 90.3(2) . . ?
F5A Sb1A F2A 178.2(3) . . ?
F5A Sb1A F3A 92.5(3) . . ?
F5A Sb1A F4A 89.4(3) . . ?
F5A Sb1A F6A 90.2(3) . . ?
F6A Sb1A F1A 179.3(2) . . ?
F6A Sb1A F4A 90.0(2) . . ?
F1B Sb1B F2B 88.99(17) . . ?
F3B Sb1B F1B 89.63(17) . . ?
F3B Sb1B F2B 89.40(19) . . ?
F3B Sb1B F4B 91.04(18) . . ?
F4B Sb1B F1B 178.48(17) . . ?
F4B Sb1B F2B 89.65(18) . . ?
F5B Sb1B F1B 89.84(17) . . ?
F5B Sb1B F2B 89.90(18) . . ?
F5B Sb1B F3B 179.13(19) . . ?
F5B Sb1B F4B 89.48(18) . . ?
F5B Sb1B F6B 90.78(19) . . ?
F6B Sb1B F1B 90.20(19) . . ?
F6B Sb1B F2B 178.94(19) . . ?
F6B Sb1B F3B 89.91(19) . . ?
F6B Sb1B F4B 91.17(19) . . ?
F2C Sb1C F1C 89.6(2) . . ?
F2C Sb1C F3C 91.3(2) . . ?
F2C Sb1C F5C 178.3(2) . . ?
F3C Sb1C F1C 90.2(2) . . ?
F3C Sb1C F5C 87.97(18) . . ?
F4C Sb1C F1C 178.9(2) . . ?
F4C Sb1C F2C 91.5(2) . . ?
F4C Sb1C F3C 90.1(2) . . ?
F4C Sb1C F5C 90.1(2) . . ?
F4C Sb1C F6C 90.6(2) . . ?
F5C Sb1C F1C 88.87(19) . . ?
F6C Sb1C F1C 89.1(2) . . ?
F6C Sb1C F2C 89.88(19) . . ?
F6C Sb1C F3C 178.67(18) . . ?
F6C Sb1C F5C 90.87(17) . . ?
F1D Sb1D F2D 86.2(3) . . ?
F1D Sb1D F4D 90.2(3) . . ?
F1D Sb1D F6D 91.9(3) . . ?
F2D Sb1D F6D 176.2(3) . . ?
F3D Sb1D F1D 89.8(4) . . ?
F3D Sb1D F2D 92.5(5) . . ?
F3D Sb1D F4D 179.7(5) . . ?
F3D Sb1D F6D 90.8(5) . . ?
F4D Sb1D F2D 87.8(3) . . ?
F4D Sb1D F6D 88.9(3) . . ?
F5D Sb1D F1D 177.0(3) . . ?
F5D Sb1D F2D 91.0(3) . . ?
F5D Sb1D F3D 89.6(4) . . ?
F5D Sb1D F4D 90.5(3) . . ?
F5D Sb1D F6D 90.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1A P1A O1A C7A -8.5(5) . . . . ?
Ni1A P1A C3A C1A -73.3(6) . . . . ?
Ni1A P1A C3A C2A 52.3(5) . . . . ?
Ni1A P1A C6A C4A -175.2(5) . . . . ?
Ni1A P1A C6A C5A -47.9(5) . . . . ?
Ni1A P2A O2A C11A -31.8(4) . . . . ?
Ni1A P2A C15A C13A -64.5(5) . . . . ?
Ni1A P2A C15A C14A 61.9(5) . . . . ?
Ni1A P2A C18A C16A 147.0(4) . . . . ?
Ni1A P2A C18A C17A 22.1(5) . . . . ?
Ni1A N1A C28A C27A -176.9(4) . . . . ?
Ni1A N1A C29A C25A -179.9(4) . . . . ?
Ni1A N1A C29A C30A 1.1(5) . . . . ?
Ni1A N2A C19A C20A -179.6(4) . . . . ?
Ni1A N2A C30A C22A 179.2(4) . . . . ?
Ni1A N2A C30A C29A -2.1(6) . . . . ?
P1A O1A C7A C8A -171.1(5) . . . . ?
P1A O1A C7A C12A 8.9(8) . . . . ?
P2A O2A C11A C10A -158.9(5) . . . . ?
P2A O2A C11A C12A 19.5(6) . . . . ?
O1A P1A C3A C1A 169.3(5) . . . . ?
O1A P1A C3A C2A -65.2(5) . . . . ?
O1A P1A C6A C4A -58.3(6) . . . . ?
O1A P1A C6A C5A 69.0(5) . . . . ?
O1A C7A C8A C9A -179.6(6) . . . . ?
O1A C7A C12A Ni1A -5.0(8) . . . . ?
O1A C7A C12A C11A 178.2(5) . . . . ?
O2A P2A C15A C13A 48.0(5) . . . . ?
O2A P2A C15A C14A 174.4(4) . . . . ?
O2A P2A C18A C16A 34.7(5) . . . . ?
O2A P2A C18A C17A -90.1(5) . . . . ?
O2A C11A C12A Ni1A 7.3(8) . . . . ?
O2A C11A C12A C7A -175.9(5) . . . . ?
N1A C29A C30A N2A 0.5(7) . . . . ?
N1A C29A C30A C22A 179.2(4) . . . . ?
N2A C19A C20A C21A 0.2(8) . . . . ?
C3A P1A O1A C7A 119.5(5) . . . . ?
C3A P1A C6A C4A 46.6(6) . . . . ?
C3A P1A C6A C5A 173.9(5) . . . . ?
C6A P1A O1A C7A -132.1(5) . . . . ?
C6A P1A C3A C1A 62.2(6) . . . . ?
C6A P1A C3A C2A -172.3(5) . . . . ?
C7A C8A C9A C10A 0.6(10) . . . . ?
C8A C7A C12A Ni1A 175.0(5) . . . . ?
C8A C7A C12A C11A -1.8(9) . . . . ?
C8A C9A C10A C11A 0.1(10) . . . . ?
C9A C10A C11A O2A 176.6(5) . . . . ?
C9A C10A C11A C12A -1.7(9) . . . . ?
C10A C11A C12A Ni1A -174.3(5) . . . . ?
C10A C11A C12A C7A 2.5(9) . . . . ?
C12A C7A C8A C9A 0.3(10) . . . . ?
C15A P2A O2A C11A -161.6(4) . . . . ?
C15A P2A C18A C16A -68.4(5) . . . . ?
C15A P2A C18A C17A 166.8(4) . . . . ?
C18A P2A O2A C11A 94.5(4) . . . . ?
C18A P2A C15A C13A 152.9(4) . . . . ?
C18A P2A C15A C14A -80.8(5) . . . . ?
C19A N2A C30A C22A -0.3(7) . . . . ?
C19A N2A C30A C29A 178.4(4) . . . . ?
C19A C20A C21A C22A 0.1(8) . . . . ?
C20A C21A C22A C23A 179.5(5) . . . . ?
C20A C21A C22A C30A -0.5(8) . . . . ?
C21A C22A C23A C24A 177.7(5) . . . . ?
C21A C22A C30A N2A 0.7(7) . . . . ?
C21A C22A C30A C29A -178.0(5) . . . . ?
C22A C23A C24A C25A 0.4(8) . . . . ?
C23A C22A C30A N2A -179.4(4) . . . . ?
C23A C22A C30A C29A 2.0(7) . . . . ?
C23A C24A C25A C26A -175.3(5) . . . . ?
C23A C24A C25A C29A 1.8(8) . . . . ?
C24A C25A C26A C27A 179.5(5) . . . . ?
C24A C25A C29A N1A 178.9(5) . . . . ?
C24A C25A C29A C30A -2.1(7) . . . . ?
C25A C26A C27A C28A -0.2(8) . . . . ?
C25A C29A C30A N2A -178.5(4) . . . . ?
C25A C29A C30A C22A 0.2(7) . . . . ?
C26A C25A C29A N1A -3.8(7) . . . . ?
C26A C25A C29A C30A 175.1(5) . . . . ?
C26A C27A C28A N1A -0.8(8) . . . . ?
C28A N1A C29A C25A 2.9(7) . . . . ?
C28A N1A C29A C30A -176.1(5) . . . . ?
C29A N1A C28A C27A -0.5(8) . . . . ?
C29A C25A C26A C27A 2.3(8) . . . . ?
C30A N2A C19A C20A -0.1(8) . . . . ?
C30A C22A C23A C24A -2.3(8) . . . . ?
Ni1B P1B O1B C7B 13.6(4) . . . . ?
Ni1B P1B C3B C1B 59.1(5) . . . . ?
Ni1B P1B C3B C2B -66.9(5) . . . . ?
Ni1B P1B C6B C4B -178.4(4) . . . . ?
Ni1B P1B C6B C5B -55.2(5) . . . . ?
Ni1B P2B O2B C11B -13.6(3) . . . . ?
Ni1B P2B C15B C13B -55.8(5) . . . . ?
Ni1B P2B C15B C14B 71.0(4) . . . . ?
Ni1B P2B C18B C16B 175.6(4) . . . . ?
Ni1B P2B C18B C17B 52.0(5) . . . . ?
Ni1B N1B C28B C27B -174.0(4) . . . . ?
Ni1B N1B C29B C25B 174.0(4) . . . . ?
Ni1B N1B C29B C30B -5.0(6) . . . . ?
Ni1B N2B C19B C20B 177.3(4) . . . . ?
Ni1B N2B C30B C22B -177.0(4) . . . . ?
Ni1B N2B C30B C29B 2.4(6) . . . . ?
P1B O1B C7B C8B 174.0(4) . . . . ?
P1B O1B C7B C12B -6.2(6) . . . . ?
P2B O2B C11B C10B -173.7(4) . . . . ?
P2B O2B C11B C12B 5.7(5) . . . . ?
O1B P1B C3B C1B -57.1(5) . . . . ?
O1B P1B C3B C2B 176.9(4) . . . . ?
O1B P1B C6B C4B -63.1(5) . . . . ?
O1B P1B C6B C5B 60.1(5) . . . . ?
O1B C7B C8B C9B -179.8(5) . . . . ?
O1B C7B C12B Ni1B -6.8(6) . . . . ?
O1B C7B C12B C11B 179.2(4) . . . . ?
O2B P2B C15B C13B 61.0(5) . . . . ?
O2B P2B C15B C14B -172.2(4) . . . . ?
O2B P2B C18B C16B 60.7(5) . . . . ?
O2B P2B C18B C17B -62.9(5) . . . . ?
O2B C11B C12B Ni1B 7.6(6) . . . . ?
O2B C11B C12B C7B -178.3(4) . . . . ?
N1B C29B C30B N2B 2.1(7) . . . . ?
N1B C29B C30B C22B -178.4(5) . . . . ?
N2B C19B C20B C21B 0.2(9) . . . . ?
C3B P1B O1B C7B 141.4(4) . . . . ?
C3B P1B C6B C4B 41.6(6) . . . . ?
C3B P1B C6B C5B 164.9(4) . . . . ?
C6B P1B O1B C7B -110.8(4) . . . . ?
C6B P1B C3B C1B -162.7(5) . . . . ?
C6B P1B C3B C2B 71.3(5) . . . . ?
C7B C8B C9B C10B 0.4(9) . . . . ?
C8B C7B C12B Ni1B 173.0(4) . . . . ?
C8B C7B C12B C11B -1.0(7) . . . . ?
C8B C9B C10B C11B -0.4(9) . . . . ?
C9B C10B C11B O2B 179.0(5) . . . . ?
C9B C10B C11B C12B -0.3(8) . . . . ?
C10B C11B C12B Ni1B -173.1(4) . . . . ?
C10B C11B C12B C7B 1.0(7) . . . . ?
C12B C7B C8B C9B 0.3(8) . . . . ?
C15B P2B O2B C11B -143.8(3) . . . . ?
C15B P2B C18B C16B -43.6(5) . . . . ?
C15B P2B C18B C17B -167.2(4) . . . . ?
C18B P2B O2B C11B 110.5(4) . . . . ?
C18B P2B C15B C13B 166.6(5) . . . . ?
C18B P2B C15B C14B -66.6(4) . . . . ?
C19B N2B C30B C22B 0.7(7) . . . . ?
C19B N2B C30B C29B -179.9(5) . . . . ?
C19B C20B C21B C22B -1.1(8) . . . . ?
C20B C21B C22B C23B -176.6(5) . . . . ?
C20B C21B C22B C30B 1.6(8) . . . . ?
C21B C22B C23B C24B 178.9(6) . . . . ?
C21B C22B C30B N2B -1.4(8) . . . . ?
C21B C22B C30B C29B 179.1(5) . . . . ?
C22B C23B C24B C25B 1.3(9) . . . . ?
C23B C22B C30B N2B 176.9(5) . . . . ?
C23B C22B C30B C29B -2.6(8) . . . . ?
C23B C24B C25B C26B 178.1(6) . . . . ?
C23B C24B C25B C29B -1.4(9) . . . . ?
C24B C25B C26B C27B -178.8(6) . . . . ?
C24B C25B C29B N1B -179.5(5) . . . . ?
C24B C25B C29B C30B -0.5(8) . . . . ?
C25B C26B C27B C28B -1.8(9) . . . . ?
C25B C29B C30B N2B -177.0(5) . . . . ?
C25B C29B C30B C22B 2.5(7) . . . . ?
C26B C25B C29B N1B 1.0(8) . . . . ?
C26B C25B C29B C30B 180.0(5) . . . . ?
C26B C27B C28B N1B 1.5(9) . . . . ?
C28B N1B C29B C25B -1.4(8) . . . . ?
C28B N1B C29B C30B 179.6(5) . . . . ?
C29B N1B C28B C27B 0.1(8) . . . . ?
C29B C25B C26B C27B 0.7(8) . . . . ?
C30B N2B C19B C20B 0.0(8) . . . . ?
C30B C22B C23B C24B 0.7(8) . . . . ?
Ni1C P1C O1C C7C 23.8(4) . . . . ?
Ni1C P1C C3C C1C 32.3(5) . . . . ?
Ni1C P1C C3C C2C 156.6(4) . . . . ?
Ni1C P1C C6C C4C 58.9(5) . . . . ?
Ni1C P1C C6C C5C -66.8(5) . . . . ?
Ni1C P2C O2C C11C -6.5(4) . . . . ?
Ni1C P2C C15C C13C -54.1(6) . . . . ?
Ni1C P2C C15C C14C 72.6(6) . . . . ?
Ni1C P2C C18C C16C 171.6(4) . . . . ?
Ni1C P2C C18C C17C 47.5(5) . . . . ?
Ni1C N1C C28C C27C -177.3(5) . . . . ?
Ni1C N1C C29C C25C 178.7(5) . . . . ?
Ni1C N1C C29C C30C -3.8(6) . . . . ?
Ni1C N2C C19C C20C 177.3(4) . . . . ?
Ni1C N2C C30C C22C -177.5(4) . . . . ?
Ni1C N2C C30C C29C 2.7(6) . . . . ?
P1C O1C C7C C8C 167.0(4) . . . . ?
P1C O1C C7C C12C -11.0(6) . . . . ?
P2C O2C C11C C10C 179.5(4) . . . . ?
P2C O2C C11C C12C -0.9(6) . . . . ?
O1C P1C C3C C1C -82.1(5) . . . . ?
O1C P1C C3C C2C 42.2(5) . . . . ?
O1C P1C C6C C4C 173.3(4) . . . . ?
O1C P1C C6C C5C 47.6(5) . . . . ?
O1C C7C C8C C9C -176.8(5) . . . . ?
O1C C7C C12C Ni1C -11.7(6) . . . . ?
O1C C7C C12C C11C 174.9(5) . . . . ?
O2C P2C C15C C13C 63.5(6) . . . . ?
O2C P2C C15C C14C -169.8(5) . . . . ?
O2C P2C C18C C16C 56.3(6) . . . . ?
O2C P2C C18C C17C -67.9(5) . . . . ?
O2C C11C C12C Ni1C 10.2(7) . . . . ?
O2C C11C C12C C7C -176.5(4) . . . . ?
N1C C29C C30C N2C 1.0(7) . . . . ?
N1C C29C C30C C22C -178.7(5) . . . . ?
N2C C19C C20C C21C -1.6(8) . . . . ?
C3C P1C O1C C7C 153.7(4) . . . . ?
C3C P1C C6C C4C -83.5(5) . . . . ?
C3C P1C C6C C5C 150.8(5) . . . . ?
C6C P1C O1C C7C -101.0(4) . . . . ?
C6C P1C C3C C1C 171.5(5) . . . . ?
C6C P1C C3C C2C -64.2(5) . . . . ?
C7C C8C C9C C10C 0.9(8) . . . . ?
C8C C7C C12C Ni1C 170.5(4) . . . . ?
C8C C7C C12C C11C -2.9(8) . . . . ?
C8C C9C C10C C11C -0.7(8) . . . . ?
C9C C10C C11C O2C 178.2(5) . . . . ?
C9C C10C C11C C12C -1.3(8) . . . . ?
C10C C11C C12C Ni1C -170.3(4) . . . . ?
C10C C11C C12C C7C 3.1(8) . . . . ?
C12C C7C C8C C9C 1.0(8) . . . . ?
C15C P2C O2C C11C -137.3(4) . . . . ?
C15C P2C C18C C16C -48.3(6) . . . . ?
C15C P2C C18C C17C -172.4(4) . . . . ?
C18C P2C O2C C11C 115.2(4) . . . . ?
C18C P2C C15C C13C 170.8(6) . . . . ?
C18C P2C C15C C14C -62.4(6) . . . . ?
C19C N2C C30C C22C -1.3(7) . . . . ?
C19C N2C C30C C29C 179.0(5) . . . . ?
C19C C20C C21C C22C 1.3(8) . . . . ?
C20C C21C C22C C23C 178.5(5) . . . . ?
C20C C21C C22C C30C -1.0(8) . . . . ?
C21C C22C C23C C24C 179.3(6) . . . . ?
C21C C22C C30C N2C 1.0(8) . . . . ?
C21C C22C C30C C29C -179.3(5) . . . . ?
C22C C23C C24C C25C 1.1(11) . . . . ?
C23C C22C C30C N2C -178.5(5) . . . . ?
C23C C22C C30C C29C 1.2(8) . . . . ?
C23C C24C C25C C26C 178.9(7) . . . . ?
C23C C24C C25C C29C -1.1(11) . . . . ?
C24C C25C C26C C27C -178.5(7) . . . . ?
C24C C25C C29C N1C 178.4(6) . . . . ?
C24C C25C C29C C30C 1.1(9) . . . . ?
C25C C26C C27C C28C -0.6(12) . . . . ?
C25C C29C C30C N2C 178.6(5) . . . . ?
C25C C29C C30C C22C -1.2(8) . . . . ?
C26C C25C C29C N1C -1.6(9) . . . . ?
C26C C25C C29C C30C -178.9(6) . . . . ?
C26C C27C C28C N1C -0.2(11) . . . . ?
C28C N1C C29C C25C 0.8(8) . . . . ?
C28C N1C C29C C30C 178.2(5) . . . . ?
C29C N1C C28C C27C 0.1(9) . . . . ?
C29C C25C C26C C27C 1.4(11) . . . . ?
C30C N2C C19C C20C 1.6(8) . . . . ?
C30C C22C C23C C24C -1.2(9) . . . . ?
Ni1D P1D O1D C7D 1.8(3) . . . . ?
Ni1D P1D C3D C1D 54.3(5) . . . . ?
Ni1D P1D C3D C2D -72.4(5) . . . . ?
Ni1D P1D C6D C4D -169.7(4) . . . . ?
Ni1D P1D C6D C5D -44.2(5) . . . . ?
Ni1D P2D O2D C11D -24.3(3) . . . . ?
Ni1D P2D C15D C13D -36.5(5) . . . . ?
Ni1D P2D C15D C14D -160.7(3) . . . . ?
Ni1D P2D C18D C16D -60.8(4) . . . . ?
Ni1D P2D C18D C17D 63.0(5) . . . . ?
Ni1D N1D C28D C27D 174.9(4) . . . . ?
Ni1D N1D C29D C25D -174.7(5) . . . . ?
Ni1D N1D C29D C30D 3.6(6) . . . . ?
Ni1D N2D C19D C20D -172.2(4) . . . . ?
Ni1D N2D C30D C22D 174.4(4) . . . . ?
Ni1D N2D C30D C29D -4.5(6) . . . . ?
P1D O1D C7D C8D -174.9(4) . . . . ?
P1D O1D C7D C12D 4.7(6) . . . . ?
P2D O2D C11D C10D -167.7(4) . . . . ?
P2D O2D C11D C12D 11.9(6) . . . . ?
O1D P1D C3D C1D -62.1(4) . . . . ?
O1D P1D C3D C2D 171.2(4) . . . . ?
O1D P1D C6D C4D -53.5(5) . . . . ?
O1D P1D C6D C5D 72.0(4) . . . . ?
O1D C7D C8D C9D -177.6(4) . . . . ?
O1D C7D C12D Ni1D -10.9(6) . . . . ?
O1D C7D C12D C11D 175.5(4) . . . . ?
O2D P2D C15D C13D 78.3(4) . . . . ?
O2D P2D C15D C14D -45.9(4) . . . . ?
O2D P2D C18D C16D -174.5(4) . . . . ?
O2D P2D C18D C17D -50.7(5) . . . . ?
O2D C11D C12D Ni1D 10.9(6) . . . . ?
O2D C11D C12D C7D -175.4(4) . . . . ?
N1D C29D C30D N2D 0.2(7) . . . . ?
N1D C29D C30D C22D -178.7(5) . . . . ?
N2D C19D C20D C21D -0.3(9) . . . . ?
C3D P1D O1D C7D 131.2(4) . . . . ?
C3D P1D C6D C4D 50.3(5) . . . . ?
C3D P1D C6D C5D 175.8(4) . . . . ?
C6D P1D O1D C7D -122.2(4) . . . . ?
C6D P1D C3D C1D -169.2(4) . . . . ?
C6D P1D C3D C2D 64.2(5) . . . . ?
C7D C8D C9D C10D 0.1(8) . . . . ?
C8D C7D C12D Ni1D 168.8(4) . . . . ?
C8D C7D C12D C11D -4.8(7) . . . . ?
C8D C9D C10D C11D -0.7(8) . . . . ?
C9D C10D C11D O2D 178.0(5) . . . . ?
C9D C10D C11D C12D -1.6(8) . . . . ?
C10D C11D C12D Ni1D -169.5(4) . . . . ?
C10D C11D C12D C7D 4.2(7) . . . . ?
C12D C7D C8D C9D 2.8(8) . . . . ?
C15D P2D O2D C11D -155.6(4) . . . . ?
C15D P2D C18D C16D 82.0(4) . . . . ?
C15D P2D C18D C17D -154.1(5) . . . . ?
C18D P2D O2D C11D 99.0(4) . . . . ?
C18D P2D C15D C13D -174.8(4) . . . . ?
C18D P2D C15D C14D 60.9(4) . . . . ?
C19D N2D C30D C22D 1.9(8) . . . . ?
C19D N2D C30D C29D -177.0(5) . . . . ?
C19D C20D C21D C22D 0.0(9) . . . . ?
C20D C21D C22D C23D 178.5(6) . . . . ?
C20D C21D C22D C30D 1.2(9) . . . . ?
C21D C22D C23D C24D -176.1(6) . . . . ?
C21D C22D C30D N2D -2.1(8) . . . . ?
C21D C22D C30D C29D 176.7(5) . . . . ?
C22D C23D C24D C25D -0.6(10) . . . . ?
C23D C22D C30D N2D -179.5(5) . . . . ?
C23D C22D C30D C29D -0.7(8) . . . . ?
C23D C24D C25D C26D 179.8(6) . . . . ?
C23D C24D C25D C29D -0.4(9) . . . . ?
C24D C25D C26D C27D 178.7(6) . . . . ?
C24D C25D C29D N1D 179.1(5) . . . . ?
C24D C25D C29D C30D 0.8(8) . . . . ?
C25D C26D C27D C28D 2.1(9) . . . . ?
C25D C29D C30D N2D 178.6(5) . . . . ?
C25D C29D C30D C22D -0.3(8) . . . . ?
C26D C25D C29D N1D -1.1(9) . . . . ?
C26D C25D C29D C30D -179.4(5) . . . . ?
C26D C27D C28D N1D -1.1(9) . . . . ?
C28D N1D C29D C25D 2.2(8) . . . . ?
C28D N1D C29D C30D -179.5(5) . . . . ?
C29D N1D C28D C27D -1.1(8) . . . . ?
C29D C25D C26D C27D -1.1(9) . . . . ?
C30D N2D C19D C20D -0.7(8) . . . . ?
C30D C22D C23D C24D 1.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58965
2 0.41035


####################################################################### 
# 
# 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_naser1
_database_code_depnum_ccdc_archive 'CCDC 2071702'
loop_
_audit_author_name
_audit_author_address
'Naser Rahimi'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
naser.rahimi@umontreal.ca
daniel.chartrand.1@umontreal.ca
zargarian.davit@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C19 H30 N2 Ni O2 P'
_chemical_formula_sum            'C19 H30 F6 N2 Ni O2 P Sb'
_chemical_formula_weight         643.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.1313(9)
_cell_length_b                   8.0007(4)
_cell_length_c                   17.8969(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.072(2)
_cell_angle_gamma                90
_cell_volume                     2446.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.135
_cell_measurement_theta_min      3.451
_shelx_estimated_absorpt_T_max   0.515
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    10.922
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1262 before and 0.0419 after correction. The Ratio of minimum to maximum transmission is 0.7396. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87803
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.149
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02912
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.8
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4709
_reflns_number_total             4717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+2.7822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
1.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.73828(2) 0.40841(2) 0.41096(2) 0.01358(6) Uani 1 1 d . . . . .
F1 F 0.76003(9) 0.58907(17) 0.47632(8) 0.0272(3) Uani 1 1 d . . . . .
F2 F 0.83759(8) 0.3194(2) 0.43693(9) 0.0298(3) Uani 1 1 d . . . . .
F3 F 0.77870(9) 0.5329(2) 0.33359(8) 0.0350(4) Uani 1 1 d . . . . .
F4 F 0.69685(9) 0.2911(2) 0.48987(9) 0.0346(4) Uani 1 1 d . . . . .
F5 F 0.63787(8) 0.49742(17) 0.38576(7) 0.0228(3) Uani 1 1 d . . . . .
F6 F 0.71577(9) 0.2321(2) 0.34465(11) 0.0408(4) Uani 1 1 d . . . . .
Ni1 Ni 0.47493(2) 0.28711(4) 0.27769(2) 0.00995(8) Uani 1 1 d . . . . .
P1 P 0.49208(3) 0.32209(6) 0.16220(3) 0.01021(10) Uani 1 1 d . . . . .
O1 O 0.44169(9) 0.48844(19) 0.13316(8) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.40737(11) 0.0723(2) 0.50778(9) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.43225(10) 0.2855(2) 0.37997(9) 0.0118(3) Uani 1 1 d . . . . .
N21 N 0.54487(11) 0.1037(2) 0.29443(10) 0.0138(4) Uani 1 1 d . . . . .
C1 C 0.41156(12) 0.4724(2) 0.25989(11) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.40056(12) 0.5529(3) 0.19073(12) 0.0139(4) Uani 1 1 d . . . . .
C3 C 0.35252(13) 0.6912(3) 0.17953(12) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.345368 0.743147 0.131802 0.021 Uiso 1 1 calc R U . . .
C4 C 0.31489(13) 0.7518(3) 0.24092(13) 0.0192(4) Uani 1 1 d . . . . .
H4 H 0.281646 0.846620 0.234725 0.023 Uiso 1 1 calc R U . . .
C5 C 0.32523(13) 0.6761(3) 0.31065(13) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.299781 0.719688 0.351909 0.020 Uiso 1 1 calc R U . . .
C6 C 0.37332(12) 0.5352(3) 0.31991(11) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.39060(14) 0.4479(3) 0.39340(12) 0.0173(4) Uani 1 1 d . . . . .
H7A H 0.341214 0.425382 0.417150 0.021 Uiso 1 1 calc R U . . .
H7B H 0.423924 0.519783 0.427525 0.021 Uiso 1 1 calc R U . . .
C8 C 0.37609(12) 0.1414(3) 0.37638(12) 0.0147(4) Uani 1 1 d . . . . .
H8A H 0.402753 0.041491 0.357773 0.018 Uiso 1 1 calc R U . . .
H8B H 0.331526 0.167983 0.340060 0.018 Uiso 1 1 calc R U . . .
C9 C 0.34490(14) 0.1008(3) 0.45182(13) 0.0191(5) Uani 1 1 d . . . . .
H9A H 0.312184 0.194658 0.467559 0.023 Uiso 1 1 calc R U . . .
H9B H 0.311498 -0.000154 0.446865 0.023 Uiso 1 1 calc R U . . .
C10 C 0.45709(14) 0.2153(3) 0.51543(12) 0.0194(5) Uani 1 1 d . . . . .
H10A H 0.499080 0.194727 0.555268 0.023 Uiso 1 1 calc R U . . .
H10B H 0.426368 0.313079 0.530325 0.023 Uiso 1 1 calc R U . . .
C11 C 0.49318(12) 0.2526(3) 0.44240(11) 0.0149(4) Uani 1 1 d . . . . .
H11A H 0.527733 0.351430 0.449135 0.018 Uiso 1 1 calc R U . . .
H11B H 0.525740 0.156494 0.428880 0.018 Uiso 1 1 calc R U . . .
C12 C 0.45024(13) 0.1616(3) 0.09943(11) 0.0152(4) Uani 1 1 d . . . . .
H12 H 0.451579 0.203147 0.046843 0.018 Uiso 1 1 calc R U . . .
C13 C 0.36460(14) 0.1366(3) 0.11598(13) 0.0226(5) Uani 1 1 d . . . . .
H13A H 0.361915 0.099647 0.167938 0.034 Uiso 1 1 calc R U . . .
H13B H 0.340766 0.051857 0.082052 0.034 Uiso 1 1 calc R U . . .
H13C H 0.336281 0.242438 0.108558 0.034 Uiso 1 1 calc R U . . .
C14 C 0.49701(15) -0.0012(3) 0.10631(13) 0.0241(5) Uani 1 1 d . . . . .
H14A H 0.551405 0.020544 0.095614 0.036 Uiso 1 1 calc R U . . .
H14B H 0.474071 -0.083102 0.070436 0.036 Uiso 1 1 calc R U . . .
H14C H 0.495535 -0.045263 0.157275 0.036 Uiso 1 1 calc R U . . .
C15 C 0.59111(12) 0.3695(3) 0.13896(12) 0.0158(4) Uani 1 1 d . . . . .
H15 H 0.624624 0.270699 0.153359 0.019 Uiso 1 1 calc R U . . .
C16 C 0.59866(15) 0.4035(3) 0.05542(13) 0.0241(5) Uani 1 1 d . . . . .
H16A H 0.653139 0.430899 0.047184 0.036 Uiso 1 1 calc R U . . .
H16B H 0.564844 0.497448 0.039324 0.036 Uiso 1 1 calc R U . . .
H16C H 0.582829 0.303720 0.026385 0.036 Uiso 1 1 calc R U . . .
C17 C 0.62046(14) 0.5175(3) 0.18777(13) 0.0245(5) Uani 1 1 d . . . . .
H17A H 0.588350 0.616204 0.175018 0.037 Uiso 1 1 calc R U . . .
H17B H 0.675129 0.541147 0.178739 0.037 Uiso 1 1 calc R U . . .
H17C H 0.616650 0.489677 0.240710 0.037 Uiso 1 1 calc R U . . .
C18 C 0.59174(12) 0.0039(3) 0.30470(11) 0.0136(4) Uani 1 1 d . . . . .
C19 C 0.65162(14) -0.1238(3) 0.31854(13) 0.0199(5) Uani 1 1 d . . . . .
H19A H 0.688726 -0.118585 0.279380 0.030 Uiso 1 1 calc R U . . .
H19B H 0.626940 -0.234331 0.318054 0.030 Uiso 1 1 calc R U . . .
H19C H 0.679479 -0.104391 0.367507 0.030 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 F1 1.8799(13) . ?
Sb1 F2 1.8723(14) . ?
Sb1 F3 1.8773(15) . ?
Sb1 F4 1.8766(14) . ?
Sb1 F5 1.8867(13) . ?
Sb1 F6 1.8661(14) . ?
Ni1 P1 2.1268(6) . ?
Ni1 N1 2.0187(17) . ?
Ni1 N21 1.9047(18) . ?
Ni1 C1 1.852(2) . ?
P1 O1 1.6501(15) . ?
P1 C12 1.819(2) . ?
P1 C15 1.815(2) . ?
O1 C2 1.388(3) . ?
O2 C9 1.431(3) . ?
O2 C10 1.427(3) . ?
N1 C7 1.510(3) . ?
N1 C8 1.500(3) . ?
N1 C11 1.497(3) . ?
N21 C18 1.138(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C6 C7 1.500(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.530(3) . ?
C12 C14 1.529(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.534(3) . ?
C15 C17 1.535(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.457(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F5 89.75(6) . . ?
F2 Sb1 F1 90.10(7) . . ?
F2 Sb1 F3 90.49(7) . . ?
F2 Sb1 F4 90.48(7) . . ?
F2 Sb1 F5 179.41(6) . . ?
F3 Sb1 F1 89.08(7) . . ?
F3 Sb1 F5 90.07(7) . . ?
F4 Sb1 F1 89.15(7) . . ?
F4 Sb1 F3 177.98(8) . . ?
F4 Sb1 F5 88.95(6) . . ?
F6 Sb1 F1 178.84(7) . . ?
F6 Sb1 F2 90.76(7) . . ?
F6 Sb1 F3 90.13(8) . . ?
F6 Sb1 F4 91.62(9) . . ?
F6 Sb1 F5 89.40(6) . . ?
N1 Ni1 P1 165.01(5) . . ?
N21 Ni1 P1 97.21(6) . . ?
N21 Ni1 N1 96.71(7) . . ?
C1 Ni1 P1 81.21(7) . . ?
C1 Ni1 N1 85.14(8) . . ?
C1 Ni1 N21 176.83(9) . . ?
O1 P1 Ni1 107.87(5) . . ?
O1 P1 C12 101.56(9) . . ?
O1 P1 C15 103.64(9) . . ?
C12 P1 Ni1 115.56(7) . . ?
C15 P1 Ni1 116.49(7) . . ?
C15 P1 C12 109.86(10) . . ?
C2 O1 P1 110.35(12) . . ?
C10 O2 C9 110.58(16) . . ?
C7 N1 Ni1 110.17(12) . . ?
C8 N1 Ni1 103.79(12) . . ?
C8 N1 C7 111.06(16) . . ?
C11 N1 Ni1 113.55(13) . . ?
C11 N1 C7 110.18(16) . . ?
C11 N1 C8 107.91(16) . . ?
C18 N21 Ni1 174.11(18) . . ?
C2 C1 Ni1 124.22(16) . . ?
C6 C1 Ni1 117.30(15) . . ?
C6 C1 C2 118.47(19) . . ?
O1 C2 C1 116.29(18) . . ?
C3 C2 O1 121.13(19) . . ?
C3 C2 C1 122.6(2) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.7(2) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.33(19) . . ?
C1 C6 C7 115.76(19) . . ?
C5 C6 C7 123.83(19) . . ?
N1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C6 C7 N1 109.09(17) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 113.00(17) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O2 C9 C8 111.25(18) . . ?
O2 C9 H9A 109.4 . . ?
O2 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 C11 110.65(17) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N1 C11 C10 111.90(17) . . ?
N1 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
P1 C12 H12 108.2 . . ?
C13 C12 P1 108.28(15) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 P1 111.72(15) . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 112.18(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 107.7 . . ?
C16 C15 P1 113.90(16) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 111.79(19) . . ?
C17 C15 P1 107.74(16) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N21 C18 C19 179.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O1 C2 -2.43(14) . . . . ?
Ni1 P1 C12 C13 50.82(17) . . . . ?
Ni1 P1 C12 C14 -73.20(17) . . . . ?
Ni1 P1 C15 C16 -176.58(14) . . . . ?
Ni1 P1 C15 C17 -51.97(17) . . . . ?
Ni1 N1 C7 C6 16.8(2) . . . . ?
Ni1 N1 C8 C9 171.91(15) . . . . ?
Ni1 N1 C11 C10 -167.65(14) . . . . ?
Ni1 C1 C2 O1 -1.2(3) . . . . ?
Ni1 C1 C2 C3 179.88(16) . . . . ?
Ni1 C1 C6 C5 179.27(16) . . . . ?
Ni1 C1 C6 C7 2.2(2) . . . . ?
P1 Ni1 C1 C2 -0.37(17) . . . . ?
P1 Ni1 C1 C6 -179.77(16) . . . . ?
P1 O1 C2 C1 2.3(2) . . . . ?
P1 O1 C2 C3 -178.69(17) . . . . ?
O1 P1 C12 C13 -65.61(16) . . . . ?
O1 P1 C12 C14 170.37(15) . . . . ?
O1 P1 C15 C16 -58.31(18) . . . . ?
O1 P1 C15 C17 66.31(16) . . . . ?
O1 C2 C3 C4 -178.1(2) . . . . ?
O2 C10 C11 N1 59.4(2) . . . . ?
N1 Ni1 C1 C2 -174.15(19) . . . . ?
N1 Ni1 C1 C6 6.45(16) . . . . ?
N1 C8 C9 O2 -54.8(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C6 C7 N1 -12.9(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C1 C6 C7 -177.23(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C7 177.7(2) . . . . ?
C5 C6 C7 N1 170.15(19) . . . . ?
C6 C1 C2 O1 178.23(18) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 N1 C8 C9 -69.7(2) . . . . ?
C7 N1 C11 C10 68.2(2) . . . . ?
C8 N1 C7 C6 -97.61(19) . . . . ?
C8 N1 C11 C10 -53.2(2) . . . . ?
C9 O2 C10 C11 -60.7(2) . . . . ?
C10 O2 C9 C8 58.3(2) . . . . ?
C11 N1 C7 C6 142.87(17) . . . . ?
C11 N1 C8 C9 51.1(2) . . . . ?
C12 P1 O1 C2 119.50(14) . . . . ?
C12 P1 C15 C16 49.57(19) . . . . ?
C12 P1 C15 C17 174.18(15) . . . . ?
C15 P1 O1 C2 -126.52(14) . . . . ?
C15 P1 C12 C13 -174.88(15) . . . . ?
C15 P1 C12 C14 61.10(18) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b-naser53
_database_code_depnum_ccdc_archive 'CCDC 2071703'
loop_
_audit_author_name
_audit_author_address
'Rahimi N.'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
naser.rahimi@umontreal.ca
zargarian.davit@umontreal.ca
daniel.chartrand.1@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        POCN-Ni-py
_chemical_formula_moiety         'F6 Sb, C22 H32 N2 Ni O2 P'
_chemical_formula_sum            'C22 H32 F6 N2 Ni O2 P Sb'
_chemical_formula_weight         681.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2664(3)
_cell_length_b                   13.2418(3)
_cell_length_c                   17.5270(5)
_cell_angle_alpha                68.3830(10)
_cell_angle_beta                 85.9400(10)
_cell_angle_gamma                87.0200(10)
_cell_volume                     2639.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    120
_cell_measurement_theta_max      60.755
_cell_measurement_theta_min      3.144
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    10.221
_exptl_absorpt_correction_T_max  0.4146
_exptl_absorpt_correction_T_min  0.2141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1395 before and 0.0972 after correction.
The Ratio of minimum to maximum transmission is 0.5164.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            92015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.801
_diffrn_reflns_theta_min         3.124
_diffrn_ambient_temperature      120
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11575
_reflns_number_total             12104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         12104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+1.2403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00C(0.056) H00D(0.056) H00S(0.056) H00V(0.057) H00A(0.054)
 H00B(0.054) H00X(0.058) H00Y(0.062) H00Z(0.056) H010(0.063) H01(0.054)
 H(0.054) H013(0.054) H014(0.06) H01A(0.053) H01B(0.053) H1(0.086) HA(0.086)
 HB(0.086) H018(0.062) H2(0.069) HC(0.069) H3(0.066) H01C(0.063) H01D(0.063)
 H01E(0.07) H4(0.056) H5(0.081) HD(0.081) HE(0.081) H01F(0.055) H01G(0.055)
 H6(0.087) HF(0.087) HG(0.087) H7(0.057) HH(0.057) H8(0.063) H01L(0.059)
 H01M(0.057) H01H(0.106) H01I(0.106) H01J(0.106) H01K(0.084) H01N(0.084)
 H01O(0.084) H9(0.064) H10(0.062) HI(0.062) H01R(0.066) H11(0.086) HJ(0.086)
 HK(0.086) H01P(0.061) H01Q(0.061) H01S(0.095) H01T(0.095) H01U(0.095)
 H01V(0.087) H01W(0.077) H01X(0.111) H01Y(0.111) HL(0.111) H01Z(0.091)
 Fixed X: H00C(0.557198) H00D(0.554995) H00S(0.386006) H00V(0.034161)
 H00A(0.591385) H00B(0.57635) H00X(0.257564) H00Y(0.167191) H00Z(0.031403)
 H010(0.36252) H01(0.37069) H(0.382614) H013(0.196683) H014(0.193691)
 H01A(0.391458) H01B(0.420496) H1(-0.068457) HA(-0.124444) HB(-0.09403)
 H018(0.193686) H2(0.668675) HC(0.665795) H3(0.365138) H01C(0.661062)
 H01D(0.678605) H01E(0.336083) H4(0.028287) H5(0.203477) HD(0.148376)
 HE(0.241131) H01F(0.549804) H01G(0.476464) H6(0.128601) HF(0.032405)
 HG(0.012226) H7(0.55891) HH(0.486672) H8(0.251498) H01L(0.440375)
 H01M(0.567377) H01H(0.117104) H01I(0.033194) H01J(0.005628) H01K(0.146858)
 H01N(0.023949) H01O(0.093436) H9(0.507303) H10(0.563081) HI(0.489325)
 H01R(0.060507) H11(0.148415) HJ(0.026206) HK(0.081458) H01P(0.601803)
 H01Q(0.527397) H01S(-0.045323) H01T(-0.115093) H01U(-0.080369) H01V(0.258237)
 H01W(0.111883) H01X(0.240376) H01Y(0.189054) HL(0.26934) H01Z(0.141956)
 Fixed Y: H00C(0.472026) H00D(0.344669) H00S(0.179246) H00V(0.402959)
 H00A(0.945242) H00B(0.819067) H00X(0.880584) H00Y(0.363202) H00Z(0.901886)
 H010(0.106868) H01(0.539866) H(0.56696) H013(0.430412) H014(0.975478)
 H01A(1.033417) H01B(1.058831) H1(0.402591) HA(0.444945) HB(0.321095)
 H018(0.376069) H2(0.434696) HC(0.466534) H3(0.430233) H01C(0.893329)
 H01D(0.923351) H01E(0.686657) H4(0.172565) H5(0.116605) HD(0.025759)
 HE(0.094456) H01F(0.786619) H01G(0.861241) H6(0.158674) HF(0.086672)
 HG(0.211522) H7(0.313109) HH(0.379245) H8(0.199977) H01L(0.918673)
 H01M(0.926329) H01H(0.655671) H01I(0.583605) H01J(0.706987) H01K(1.042572)
 H01N(1.079229) H01O(1.043818) H9(0.451139) H10(0.615491) HI(0.682425)
 H01R(0.676405) H11(0.53773) HJ(0.579519) HK(0.541287) H01P(1.085726)
 H01Q(1.160434) H01S(0.901589) H01T(0.94166) H01U(0.818575) H01V(0.648252)
 H01W(0.942537) H01X(0.625866) H01Y(0.533435) HL(0.614338) H01Z(0.773719)
 Fixed Z: H00C(0.739644) H00D(0.781911) H00S(1.000987) H00V(0.917852)
 H00A(0.266274) H00B(0.309063) H00X(0.078988) H00Y(1.131305) H00Z(0.390916)
 H010(1.141857) H01(0.872818) H(0.777814) H013(0.990373) H014(0.450958)
 H01A(0.379382) H01B(0.285835) H1(0.778522) HA(0.84469) HB(0.86841)
 H018(0.593587) H2(0.945938) HC(0.850407) H3(0.527973) H01C(0.487201)
 H01D(0.391859) H01E(0.524186) H4(0.874072) H5(0.833501) HD(0.909599)
 HE(0.922002) H01F(0.446195) H01G(0.481818) H6(1.018249) HF(1.015794)
 HG(0.9955) H7(0.919551) HH(0.963322) H8(1.209128) H01L(0.034056)
 H01M(0.123016) H01H(0.490936) H01I(0.472245) H01J(0.453864) H01K(0.308576)
 H01N(0.294544) H01O(0.229572) H9(0.60057) H10(0.772926) HI(0.815382)
 H01R(0.332294) H11(0.827024) HJ(0.821668) HK(0.753092) H01P(0.301355)
 H01Q(0.336401) H01S(0.242543) H01T(0.304934) H01U(0.330012) H01V(0.65511)
 H01W(0.579451) H01X(0.307823) H01Y(0.384793) HL(0.396399) H01Z(0.683553)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb01 Sb 0.16814(2) 1.29019(2) 0.37410(2) 0.04670(7) Uani 1 1 d . . . . .
Sb1 Sb 0.23335(2) 0.77911(2) 0.88502(2) 0.04685(7) Uani 1 1 d . . . . .
Ni03 Ni 0.31600(3) 0.85454(3) 0.35987(2) 0.03817(9) Uani 1 1 d . . . . .
Ni1 Ni 0.30748(3) 0.35197(3) 0.86297(2) 0.03809(8) Uani 1 1 d . . . . .
P1 P 0.14544(5) 0.31614(5) 0.84679(4) 0.04119(13) Uani 1 1 d . . . . .
P006 P 0.16121(5) 0.82269(5) 0.32564(4) 0.04154(13) Uani 1 1 d . . . . .
F6 F 0.19712(18) 0.81948(17) 0.97538(12) 0.0641(5) Uani 1 1 d . . . . .
O1 O 0.13813(16) 0.33135(17) 0.74955(12) 0.0480(4) Uani 1 1 d . . . . .
F009 F 0.05923(17) 1.39080(15) 0.38158(12) 0.0630(5) Uani 1 1 d . . . . .
F1 F 0.27186(19) 0.73634(15) 0.79565(11) 0.0633(5) Uani 1 1 d . . . . .
O00B O 0.17193(16) 0.84542(17) 0.22635(11) 0.0485(4) Uani 1 1 d . . . . .
F00C F 0.27588(19) 1.18891(17) 0.36414(13) 0.0709(5) Uani 1 1 d . . . . .
F00D F 0.24353(18) 1.40111(17) 0.29146(13) 0.0695(5) Uani 1 1 d . . . . .
F00E F 0.2451(2) 1.31302(18) 0.45382(14) 0.0754(6) Uani 1 1 d . . . . .
F2 F 0.1920(2) 0.63670(15) 0.94772(12) 0.0699(5) Uani 1 1 d . . . . .
O00G O 0.59572(18) 1.03619(18) 0.42225(13) 0.0534(5) Uani 1 1 d . . . . .
F5 F 0.2755(2) 0.92050(16) 0.82108(14) 0.0801(7) Uani 1 1 d . . . . .
F00I F 0.0919(2) 1.26705(17) 0.29348(14) 0.0742(6) Uani 1 1 d . . . . .
F00J F 0.0952(2) 1.17635(17) 0.45613(14) 0.0783(6) Uani 1 1 d . . . . .
N21 N 0.29226(18) 0.31082(17) 0.98190(13) 0.0424(4) Uani 1 1 d . . . . .
O2 O 0.57907(19) 0.56719(18) 0.89212(15) 0.0590(5) Uani 1 1 d . . . . .
N00M N 0.46885(18) 0.90674(17) 0.35781(13) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.45448(18) 0.42155(17) 0.84316(13) 0.0422(4) Uani 1 1 d . . . . .
F4 F 0.37541(18) 0.7445(2) 0.91968(14) 0.0765(6) Uani 1 1 d . . . . .
F3 F 0.09242(19) 0.8140(2) 0.84986(13) 0.0785(6) Uani 1 1 d . . . . .
N00Q N 0.26941(19) 0.83403(19) 0.47370(13) 0.0454(5) Uani 1 1 d . . . . .
C7 C 0.5102(2) 0.4109(2) 0.76723(17) 0.0468(5) Uani 1 1 d . . . . .
H00C H 0.557198 0.472026 0.739644 0.056 Uiso 1 1 calc R U . . .
H00D H 0.554995 0.344669 0.781911 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3413(2) 0.2163(2) 1.02762(17) 0.0464(5) Uani 1 1 d . . . . .
H00S H 0.386006 0.179246 1.000987 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2380(2) 0.3651(2) 0.70602(16) 0.0457(5) Uani 1 1 d . . . . .
C00U C 0.2793(2) 0.8681(2) 0.19584(16) 0.0438(5) Uani 1 1 d . . . . .
C12 C 0.0404(2) 0.4125(2) 0.85955(18) 0.0474(5) Uani 1 1 d . . . . .
H00V H 0.034161 0.402959 0.917852 0.057 Uiso 1 1 calc R U . . .
C00W C 0.5378(2) 0.8889(2) 0.28880(16) 0.0446(5) Uani 1 1 d . . . . .
H00A H 0.591385 0.945242 0.266274 0.054 Uiso 1 1 calc R U . . .
H00B H 0.576350 0.819067 0.309063 0.054 Uiso 1 1 calc R U . . .
C00X C 0.3085(3) 0.8843(2) 0.11467(17) 0.0482(6) Uani 1 1 d . . . . .
H00X H 0.257564 0.880584 0.078988 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2121(3) 0.3247(2) 1.10587(18) 0.0514(6) Uani 1 1 d . . . . .
H00Y H 0.167191 0.363202 1.131305 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.0465(2) 0.9127(2) 0.33282(17) 0.0467(5) Uani 1 1 d . . . . .
H00Z H 0.031403 0.901886 0.390916 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3279(3) 0.1724(2) 1.11221(17) 0.0522(6) Uani 1 1 d . . . . .
H010 H 0.362520 0.106868 1.141857 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4211(2) 0.5378(2) 0.82820(17) 0.0448(5) Uani 1 1 d . . . . .
H01 H 0.370690 0.539866 0.872818 0.054 Uiso 1 1 calc R U . . .
H H 0.382614 0.566960 0.777814 0.054 Uiso 1 1 calc R U . . .
C012 C 0.4629(2) 0.8922(2) 0.22360(16) 0.0426(5) Uani 1 1 d . . . . .
C18 C 0.2296(2) 0.3644(2) 1.02109(16) 0.0452(5) Uani 1 1 d . . . . .
H013 H 0.196683 0.430412 0.990373 0.054 Uiso 1 1 calc R U . . .
C014 C 0.2055(2) 0.9081(3) 0.49218(17) 0.0499(6) Uani 1 1 d . . . . .
H014 H 0.193691 0.975478 0.450958 0.060 Uiso 1 1 calc R U . . .
C015 C 0.4480(2) 1.0253(2) 0.34033(16) 0.0440(5) Uani 1 1 d . . . . .
H01A H 0.391458 1.033417 0.379382 0.053 Uiso 1 1 calc R U . . .
H01B H 0.420496 1.058831 0.285835 0.053 Uiso 1 1 calc R U . . .
C13 C -0.0721(2) 0.3935(3) 0.8356(2) 0.0572(7) Uani 1 1 d . . . . .
H1 H -0.068457 0.402591 0.778522 0.086 Uiso 1 1 calc R U . . .
HA H -0.124444 0.444945 0.844690 0.086 Uiso 1 1 calc R U . . .
HB H -0.094030 0.321095 0.868410 0.086 Uiso 1 1 calc R U . . .
C017 C 0.3538(2) 0.8714(2) 0.25145(15) 0.0413(5) Uani 1 1 d . . . . .
C3 C 0.2510(3) 0.3844(2) 0.62259(17) 0.0517(6) Uani 1 1 d . . . . .
H018 H 0.193686 0.376069 0.593587 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6220(3) 0.4620(3) 0.8998(2) 0.0578(7) Uani 1 1 d . . . . .
H2 H 0.668675 0.434696 0.945938 0.069 Uiso 1 1 calc R U . . .
HC H 0.665795 0.466534 0.850407 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3538(3) 0.4167(3) 0.58386(18) 0.0551(7) Uani 1 1 d . . . . .
H3 H 0.365138 0.430233 0.527973 0.066 Uiso 1 1 calc R U . . .
C01B C 0.6263(2) 0.9258(3) 0.43535(19) 0.0527(6) Uani 1 1 d . . . . .
H01C H 0.661062 0.893329 0.487201 0.063 Uiso 1 1 calc R U . . .
H01D H 0.678605 0.923351 0.391859 0.063 Uiso 1 1 calc R U . . .
C01C C 0.2898(3) 0.7381(3) 0.53511(19) 0.0583(7) Uani 1 1 d . . . . .
H01E H 0.336083 0.686657 0.524186 0.070 Uiso 1 1 calc R U . . .
C1 C 0.3220(2) 0.3766(2) 0.75134(16) 0.0439(5) Uani 1 1 d . . . . .
C6 C 0.4243(2) 0.4083(2) 0.71142(16) 0.0457(5) Uani 1 1 d . . . . .
C9 C 0.0942(2) 0.1792(2) 0.90015(17) 0.0469(5) Uani 1 1 d . . . . .
H4 H 0.028287 0.172565 0.874072 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1797(3) 0.0963(2) 0.8904(2) 0.0540(6) Uani 1 1 d . . . . .
H5 H 0.203477 0.116605 0.833501 0.081 Uiso 1 1 calc R U . . .
HD H 0.148376 0.025759 0.909599 0.081 Uiso 1 1 calc R U . . .
HE H 0.241131 0.094456 0.922002 0.081 Uiso 1 1 calc R U . . .
C01H C 0.5269(2) 0.8613(2) 0.43661(16) 0.0456(5) Uani 1 1 d . . . . .
H01F H 0.549804 0.786619 0.446195 0.055 Uiso 1 1 calc R U . . .
H01G H 0.476464 0.861241 0.481818 0.055 Uiso 1 1 calc R U . . .
C8 C 0.0641(3) 0.1569(3) 0.9909(2) 0.0579(7) Uani 1 1 d . . . . .
H6 H 0.128601 0.158674 1.018249 0.087 Uiso 1 1 calc R U . . .
HF H 0.032405 0.086672 1.015794 0.087 Uiso 1 1 calc R U . . .
HG H 0.012226 0.211522 0.995500 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5288(2) 0.3848(2) 0.91302(17) 0.0475(6) Uani 1 1 d . . . . .
H7 H 0.558910 0.313109 0.919551 0.057 Uiso 1 1 calc R U . . .
HH H 0.486672 0.379245 0.963322 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2620(3) 0.2277(2) 1.15216(17) 0.0528(6) Uani 1 1 d . . . . .
H8 H 0.251498 0.199977 1.209128 0.063 Uiso 1 1 calc R U . . .
C01L C 0.4183(3) 0.9065(2) 0.08850(16) 0.0488(6) Uani 1 1 d . . . . .
H01L H 0.440375 0.918673 0.034056 0.059 Uiso 1 1 calc R U . . .
C01M C 0.4951(2) 0.9110(2) 0.14184(17) 0.0473(6) Uani 1 1 d . . . . .
H01M H 0.567377 0.926329 0.123016 0.057 Uiso 1 1 calc R U . . .
C01N C 0.0630(4) 0.6547(3) 0.4542(2) 0.0703(10) Uani 1 1 d . . . . .
H01H H 0.117104 0.655671 0.490936 0.106 Uiso 1 1 calc R U . . .
H01I H 0.033194 0.583605 0.472245 0.106 Uiso 1 1 calc R U . . .
H01J H 0.005628 0.706987 0.453864 0.106 Uiso 1 1 calc R U . . .
C01O C 0.0809(3) 1.0306(2) 0.2871(2) 0.0558(7) Uani 1 1 d . . . . .
H01K H 0.146858 1.042572 0.308576 0.084 Uiso 1 1 calc R U . . .
H01N H 0.023949 1.079229 0.294544 0.084 Uiso 1 1 calc R U . . .
H01O H 0.093436 1.043818 0.229572 0.084 Uiso 1 1 calc R U . . .
C5 C 0.4397(3) 0.4290(2) 0.62750(18) 0.0534(6) Uani 1 1 d . . . . .
H9 H 0.507303 0.451139 0.600570 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5167(2) 0.6100(2) 0.82141(19) 0.0519(6) Uani 1 1 d . . . . .
H10 H 0.563081 0.615491 0.772926 0.062 Uiso 1 1 calc R U . . .
HI H 0.489325 0.682425 0.815382 0.062 Uiso 1 1 calc R U . . .
C01R C 0.1159(3) 0.6833(2) 0.3676(2) 0.0551(7) Uani 1 1 d . . . . .
H01R H 0.060507 0.676405 0.332294 0.066 Uiso 1 1 calc R U . . .
C11 C 0.0776(3) 0.5286(2) 0.8108(2) 0.0570(7) Uani 1 1 d . . . . .
H11 H 0.148415 0.537730 0.827024 0.086 Uiso 1 1 calc R U . . .
HJ H 0.026206 0.579519 0.821668 0.086 Uiso 1 1 calc R U . . .
HK H 0.081458 0.541287 0.753092 0.086 Uiso 1 1 calc R U . . .
C01T C 0.5482(3) 1.0856(2) 0.34484(18) 0.0507(6) Uani 1 1 d . . . . .
H01P H 0.601803 1.085726 0.301355 0.061 Uiso 1 1 calc R U . . .
H01Q H 0.527397 1.160434 0.336401 0.061 Uiso 1 1 calc R U . . .
C01U C -0.0583(3) 0.8917(3) 0.2995(2) 0.0631(8) Uani 1 1 d . . . . .
H01S H -0.045323 0.901589 0.242543 0.095 Uiso 1 1 calc R U . . .
H01T H -0.115093 0.941660 0.304934 0.095 Uiso 1 1 calc R U . . .
H01U H -0.080369 0.818575 0.330012 0.095 Uiso 1 1 calc R U . . .
C01V C 0.2431(3) 0.7148(4) 0.6140(2) 0.0723(11) Uani 1 1 d . . . . .
H01V H 0.258237 0.648252 0.655110 0.087 Uiso 1 1 calc R U . . .
C01W C 0.1565(3) 0.8894(3) 0.5692(2) 0.0640(8) Uani 1 1 d . . . . .
H01W H 0.111883 0.942537 0.579451 0.077 Uiso 1 1 calc R U . . .
C01X C 0.2127(4) 0.6071(3) 0.3638(3) 0.0743(10) Uani 1 1 d . . . . .
H01X H 0.240376 0.625866 0.307823 0.111 Uiso 1 1 calc R U . . .
H01Y H 0.189054 0.533435 0.384793 0.111 Uiso 1 1 calc R U . . .
HL H 0.269340 0.614338 0.396399 0.111 Uiso 1 1 calc R U . . .
C01Y C 0.1751(3) 0.7895(4) 0.6312(2) 0.0755(12) Uani 1 1 d . . . . .
H01Z H 0.141956 0.773719 0.683553 0.091 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
Sb01 F009 1.8697(19) . ?
Sb01 F00C 1.8792(19) . ?
Sb01 F00D 1.8693(19) . ?
Sb01 F00E 1.861(2) . ?
Sb01 F00I 1.871(2) . ?
Sb01 F00J 1.871(2) . ?
Sb1 F6 1.8684(18) . ?
Sb1 F1 1.8758(18) . ?
Sb1 F2 1.8749(19) . ?
Sb1 F5 1.871(2) . ?
Sb1 F4 1.865(2) . ?
Sb1 F3 1.855(2) . ?
Ni03 P006 2.1387(7) . ?
Ni03 N00M 2.025(2) . ?
Ni03 N00Q 1.959(2) . ?
Ni03 C017 1.857(3) . ?
Ni1 P1 2.1292(7) . ?
Ni1 N21 1.948(2) . ?
Ni1 N1 2.017(2) . ?
Ni1 C1 1.858(3) . ?
P1 O1 1.6493(19) . ?
P1 C12 1.827(3) . ?
P1 C9 1.829(3) . ?
P006 O00B 1.6499(19) . ?
P006 C00Z 1.824(3) . ?
P006 C01R 1.818(3) . ?
O1 C2 1.398(3) . ?
O00B C00U 1.391(3) . ?
O00G C01B 1.427(4) . ?
O00G C01T 1.424(4) . ?
N21 C22 1.349(3) . ?
N21 C18 1.339(4) . ?
O2 C15 1.425(4) . ?
O2 C16 1.419(4) . ?
N00M C00W 1.510(3) . ?
N00M C015 1.496(3) . ?
N00M C01H 1.503(3) . ?
N1 C7 1.503(3) . ?
N1 C17 1.502(3) . ?
N1 C14 1.496(3) . ?
N00Q C014 1.342(4) . ?
N00Q C01C 1.353(4) . ?
C7 H00C 0.9700 . ?
C7 H00D 0.9700 . ?
C7 C6 1.498(4) . ?
C22 H00S 0.9300 . ?
C22 C21 1.380(4) . ?
C2 C3 1.388(4) . ?
C2 C1 1.393(4) . ?
C00U C00X 1.382(4) . ?
C00U C017 1.395(4) . ?
C12 H00V 0.9800 . ?
C12 C13 1.530(4) . ?
C12 C11 1.533(4) . ?
C00W H00A 0.9700 . ?
C00W H00B 0.9700 . ?
C00W C012 1.503(4) . ?
C00X H00X 0.9300 . ?
C00X C01L 1.402(4) . ?
C19 H00Y 0.9300 . ?
C19 C18 1.386(4) . ?
C19 C20 1.380(5) . ?
C00Z H00Z 0.9800 . ?
C00Z C01O 1.536(4) . ?
C00Z C01U 1.528(4) . ?
C21 H010 0.9300 . ?
C21 C20 1.384(4) . ?
C17 H01 0.9700 . ?
C17 H 0.9700 . ?
C17 C16 1.522(4) . ?
C012 C017 1.398(4) . ?
C012 C01M 1.393(4) . ?
C18 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01W 1.379(4) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C015 C01T 1.522(4) . ?
C13 H1 0.9600 . ?
C13 HA 0.9600 . ?
C13 HB 0.9600 . ?
C3 H018 0.9300 . ?
C3 C4 1.398(5) . ?
C15 H2 0.9700 . ?
C15 HC 0.9700 . ?
C15 C14 1.522(4) . ?
C4 H3 0.9300 . ?
C4 C5 1.395(5) . ?
C01B H01C 0.9700 . ?
C01B H01D 0.9700 . ?
C01B C01H 1.518(4) . ?
C01C H01E 0.9300 . ?
C01C C01V 1.387(5) . ?
C1 C6 1.397(4) . ?
C6 C5 1.394(4) . ?
C9 H4 0.9800 . ?
C9 C10 1.525(4) . ?
C9 C8 1.528(4) . ?
C10 H5 0.9600 . ?
C10 HD 0.9600 . ?
C10 HE 0.9600 . ?
C01H H01F 0.9700 . ?
C01H H01G 0.9700 . ?
C8 H6 0.9600 . ?
C8 HF 0.9600 . ?
C8 HG 0.9600 . ?
C14 H7 0.9700 . ?
C14 HH 0.9700 . ?
C20 H8 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01M 1.391(4) . ?
C01M H01M 0.9300 . ?
C01N H01H 0.9600 . ?
C01N H01I 0.9600 . ?
C01N H01J 0.9600 . ?
C01N C01R 1.526(5) . ?
C01O H01K 0.9600 . ?
C01O H01N 0.9600 . ?
C01O H01O 0.9600 . ?
C5 H9 0.9300 . ?
C16 H10 0.9700 . ?
C16 HI 0.9700 . ?
C01R H01R 0.9800 . ?
C01R C01X 1.532(5) . ?
C11 H11 0.9600 . ?
C11 HJ 0.9600 . ?
C11 HK 0.9600 . ?
C01T H01P 0.9700 . ?
C01T H01Q 0.9700 . ?
C01U H01S 0.9600 . ?
C01U H01T 0.9600 . ?
C01U H01U 0.9600 . ?
C01V H01V 0.9300 . ?
C01V C01Y 1.365(6) . ?
C01W H01W 0.9300 . ?
C01W C01Y 1.389(6) . ?
C01X H01X 0.9600 . ?
C01X H01Y 0.9600 . ?
C01X HL 0.9600 . ?
C01Y H01Z 0.9300 . ?

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
F009 Sb01 F00C 178.48(9) . . ?
F009 Sb01 F00I 89.52(10) . . ?
F009 Sb01 F00J 91.52(10) . . ?
F00D Sb01 F009 90.02(9) . . ?
F00D Sb01 F00C 89.74(10) . . ?
F00D Sb01 F00I 89.22(11) . . ?
F00D Sb01 F00J 178.43(10) . . ?
F00E Sb01 F009 90.88(10) . . ?
F00E Sb01 F00C 90.62(10) . . ?
F00E Sb01 F00D 90.51(11) . . ?
F00E Sb01 F00I 179.53(11) . . ?
F00E Sb01 F00J 89.79(11) . . ?
F00I Sb01 F00C 88.98(10) . . ?
F00J Sb01 F00C 88.71(11) . . ?
F00J Sb01 F00I 90.46(11) . . ?
F6 Sb1 F1 178.78(9) . . ?
F6 Sb1 F2 89.81(9) . . ?
F6 Sb1 F5 91.11(9) . . ?
F2 Sb1 F1 89.55(9) . . ?
F5 Sb1 F1 89.53(9) . . ?
F5 Sb1 F2 179.08(9) . . ?
F4 Sb1 F6 89.50(10) . . ?
F4 Sb1 F1 89.46(10) . . ?
F4 Sb1 F2 90.09(11) . . ?
F4 Sb1 F5 89.79(12) . . ?
F3 Sb1 F6 90.76(10) . . ?
F3 Sb1 F1 90.28(10) . . ?
F3 Sb1 F2 90.17(11) . . ?
F3 Sb1 F5 89.94(13) . . ?
F3 Sb1 F4 179.63(11) . . ?
N00M Ni03 P006 163.89(6) . . ?
N00Q Ni03 P006 96.19(7) . . ?
N00Q Ni03 N00M 98.71(9) . . ?
C017 Ni03 P006 81.07(8) . . ?
C017 Ni03 N00M 84.06(10) . . ?
C017 Ni03 N00Q 177.23(10) . . ?
N21 Ni1 P1 96.89(7) . . ?
N21 Ni1 N1 98.40(9) . . ?
N1 Ni1 P1 162.02(7) . . ?
C1 Ni1 P1 81.48(9) . . ?
C1 Ni1 N21 174.33(10) . . ?
C1 Ni1 N1 84.17(11) . . ?
O1 P1 Ni1 107.67(8) . . ?
O1 P1 C12 102.63(12) . . ?
O1 P1 C9 101.92(12) . . ?
C12 P1 Ni1 114.52(9) . . ?
C12 P1 C9 107.81(13) . . ?
C9 P1 Ni1 120.11(10) . . ?
O00B P006 Ni03 107.61(7) . . ?
O00B P006 C00Z 102.17(12) . . ?
O00B P006 C01R 101.33(13) . . ?
C00Z P006 Ni03 116.94(9) . . ?
C01R P006 Ni03 117.68(12) . . ?
C01R P006 C00Z 108.71(14) . . ?
C2 O1 P1 110.59(17) . . ?
C00U O00B P006 110.34(16) . . ?
C01T O00G C01B 109.8(2) . . ?
C22 N21 Ni1 116.95(18) . . ?
C18 N21 Ni1 124.78(19) . . ?
C18 N21 C22 118.0(2) . . ?
C16 O2 C15 109.6(2) . . ?
C00W N00M Ni03 109.23(16) . . ?
C015 N00M Ni03 101.83(16) . . ?
C015 N00M C00W 111.1(2) . . ?
C015 N00M C01H 107.0(2) . . ?
C01H N00M Ni03 116.92(16) . . ?
C01H N00M C00W 110.4(2) . . ?
C7 N1 Ni1 108.56(16) . . ?
C17 N1 Ni1 101.16(16) . . ?
C17 N1 C7 110.9(2) . . ?
C14 N1 Ni1 117.19(16) . . ?
C14 N1 C7 111.2(2) . . ?
C14 N1 C17 107.4(2) . . ?
C014 N00Q Ni03 121.53(19) . . ?
C014 N00Q C01C 117.7(3) . . ?
C01C N00Q Ni03 120.2(2) . . ?
N1 C7 H00C 110.0 . . ?
N1 C7 H00D 110.0 . . ?
H00C C7 H00D 108.4 . . ?
C6 C7 N1 108.4(2) . . ?
C6 C7 H00C 110.0 . . ?
C6 C7 H00D 110.0 . . ?
N21 C22 H00S 118.6 . . ?
N21 C22 C21 122.8(3) . . ?
C21 C22 H00S 118.6 . . ?
C3 C2 O1 120.9(3) . . ?
C3 C2 C1 122.8(3) . . ?
C1 C2 O1 116.2(2) . . ?
O00B C00U C017 116.6(2) . . ?
C00X C00U O00B 120.4(2) . . ?
C00X C00U C017 123.1(3) . . ?
P1 C12 H00V 107.7 . . ?
C13 C12 P1 112.9(2) . . ?
C13 C12 H00V 107.7 . . ?
C13 C12 C11 111.6(2) . . ?
C11 C12 P1 109.2(2) . . ?
C11 C12 H00V 107.7 . . ?
N00M C00W H00A 110.1 . . ?
N00M C00W H00B 110.1 . . ?
H00A C00W H00B 108.4 . . ?
C012 C00W N00M 107.9(2) . . ?
C012 C00W H00A 110.1 . . ?
C012 C00W H00B 110.1 . . ?
C00U C00X H00X 121.5 . . ?
C00U C00X C01L 117.0(3) . . ?
C01L C00X H00X 121.5 . . ?
C18 C19 H00Y 120.3 . . ?
C20 C19 H00Y 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
P006 C00Z H00Z 108.1 . . ?
C01O C00Z P006 108.3(2) . . ?
C01O C00Z H00Z 108.1 . . ?
C01U C00Z P006 113.7(2) . . ?
C01U C00Z H00Z 108.1 . . ?
C01U C00Z C01O 110.4(3) . . ?
C22 C21 H010 120.6 . . ?
C22 C21 C20 118.8(3) . . ?
C20 C21 H010 120.6 . . ?
N1 C17 H01 108.8 . . ?
N1 C17 H 108.8 . . ?
N1 C17 C16 113.7(2) . . ?
H01 C17 H 107.7 . . ?
C16 C17 H01 108.8 . . ?
C16 C17 H 108.8 . . ?
C017 C012 C00W 114.5(2) . . ?
C01M C012 C00W 125.3(2) . . ?
C01M C012 C017 120.2(3) . . ?
N21 C18 C19 122.3(3) . . ?
N21 C18 H013 118.9 . . ?
C19 C18 H013 118.9 . . ?
N00Q C014 H014 118.4 . . ?
N00Q C014 C01W 123.3(3) . . ?
C01W C014 H014 118.4 . . ?
N00M C015 H01A 108.7 . . ?
N00M C015 H01B 108.7 . . ?
N00M C015 C01T 114.2(2) . . ?
H01A C015 H01B 107.6 . . ?
C01T C015 H01A 108.7 . . ?
C01T C015 H01B 108.7 . . ?
C12 C13 H1 109.5 . . ?
C12 C13 HA 109.5 . . ?
C12 C13 HB 109.5 . . ?
H1 C13 HA 109.5 . . ?
H1 C13 HB 109.5 . . ?
HA C13 HB 109.5 . . ?
C00U C017 Ni03 124.0(2) . . ?
C00U C017 C012 118.4(2) . . ?
C012 C017 Ni03 117.57(19) . . ?
C2 C3 H018 121.3 . . ?
C2 C3 C4 117.4(3) . . ?
C4 C3 H018 121.3 . . ?
O2 C15 H2 109.7 . . ?
O2 C15 HC 109.7 . . ?
O2 C15 C14 109.8(3) . . ?
H2 C15 HC 108.2 . . ?
C14 C15 H2 109.7 . . ?
C14 C15 HC 109.7 . . ?
C3 C4 H3 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H3 119.4 . . ?
O00G C01B H01C 109.5 . . ?
O00G C01B H01D 109.5 . . ?
O00G C01B C01H 110.8(2) . . ?
H01C C01B H01D 108.1 . . ?
C01H C01B H01C 109.5 . . ?
C01H C01B H01D 109.5 . . ?
N00Q C01C H01E 119.2 . . ?
N00Q C01C C01V 121.6(4) . . ?
C01V C01C H01E 119.2 . . ?
C2 C1 Ni1 124.0(2) . . ?
C2 C1 C6 118.8(2) . . ?
C6 C1 Ni1 117.2(2) . . ?
C1 C6 C7 114.1(2) . . ?
C5 C6 C7 126.1(3) . . ?
C5 C6 C1 119.7(3) . . ?
P1 C9 H4 108.2 . . ?
C10 C9 P1 109.30(19) . . ?
C10 C9 H4 108.2 . . ?
C10 C9 C8 111.0(3) . . ?
C8 C9 P1 111.8(2) . . ?
C8 C9 H4 108.2 . . ?
C9 C10 H5 109.5 . . ?
C9 C10 HD 109.5 . . ?
C9 C10 HE 109.5 . . ?
H5 C10 HD 109.5 . . ?
H5 C10 HE 109.5 . . ?
HD C10 HE 109.5 . . ?
N00M C01H C01B 112.5(2) . . ?
N00M C01H H01F 109.1 . . ?
N00M C01H H01G 109.1 . . ?
C01B C01H H01F 109.1 . . ?
C01B C01H H01G 109.1 . . ?
H01F C01H H01G 107.8 . . ?
C9 C8 H6 109.5 . . ?
C9 C8 HF 109.5 . . ?
C9 C8 HG 109.5 . . ?
H6 C8 HF 109.5 . . ?
H6 C8 HG 109.5 . . ?
HF C8 HG 109.5 . . ?
N1 C14 C15 112.4(2) . . ?
N1 C14 H7 109.1 . . ?
N1 C14 HH 109.1 . . ?
C15 C14 H7 109.1 . . ?
C15 C14 HH 109.1 . . ?
H7 C14 HH 107.9 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H8 120.6 . . ?
C21 C20 H8 120.6 . . ?
C00X C01L H01L 119.1 . . ?
C01M C01L C00X 121.7(2) . . ?
C01M C01L H01L 119.1 . . ?
C012 C01M H01M 120.2 . . ?
C01L C01M C012 119.6(3) . . ?
C01L C01M H01M 120.2 . . ?
H01H C01N H01I 109.5 . . ?
H01H C01N H01J 109.5 . . ?
H01I C01N H01J 109.5 . . ?
C01R C01N H01H 109.5 . . ?
C01R C01N H01I 109.5 . . ?
C01R C01N H01J 109.5 . . ?
C00Z C01O H01K 109.5 . . ?
C00Z C01O H01N 109.5 . . ?
C00Z C01O H01O 109.5 . . ?
H01K C01O H01N 109.5 . . ?
H01K C01O H01O 109.5 . . ?
H01N C01O H01O 109.5 . . ?
C4 C5 H9 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H9 119.9 . . ?
O2 C16 C17 110.8(2) . . ?
O2 C16 H10 109.5 . . ?
O2 C16 HI 109.5 . . ?
C17 C16 H10 109.5 . . ?
C17 C16 HI 109.5 . . ?
H10 C16 HI 108.1 . . ?
P006 C01R H01R 107.8 . . ?
C01N C01R P006 111.6(2) . . ?
C01N C01R H01R 107.8 . . ?
C01N C01R C01X 112.7(3) . . ?
C01X C01R P006 108.9(2) . . ?
C01X C01R H01R 107.8 . . ?
C12 C11 H11 109.5 . . ?
C12 C11 HJ 109.5 . . ?
C12 C11 HK 109.5 . . ?
H11 C11 HJ 109.5 . . ?
H11 C11 HK 109.5 . . ?
HJ C11 HK 109.5 . . ?
O00G C01T C015 111.2(2) . . ?
O00G C01T H01P 109.4 . . ?
O00G C01T H01Q 109.4 . . ?
C015 C01T H01P 109.4 . . ?
C015 C01T H01Q 109.4 . . ?
H01P C01T H01Q 108.0 . . ?
C00Z C01U H01S 109.5 . . ?
C00Z C01U H01T 109.5 . . ?
C00Z C01U H01U 109.5 . . ?
H01S C01U H01T 109.5 . . ?
H01S C01U H01U 109.5 . . ?
H01T C01U H01U 109.5 . . ?
C01C C01V H01V 120.0 . . ?
C01Y C01V C01C 120.1(3) . . ?
C01Y C01V H01V 120.0 . . ?
C014 C01W H01W 120.7 . . ?
C014 C01W C01Y 118.5(4) . . ?
C01Y C01W H01W 120.7 . . ?
C01R C01X H01X 109.5 . . ?
C01R C01X H01Y 109.5 . . ?
C01R C01X HL 109.5 . . ?
H01X C01X H01Y 109.5 . . ?
H01X C01X HL 109.5 . . ?
H01Y C01X HL 109.5 . . ?
C01V C01Y C01W 118.8(3) . . ?
C01V C01Y H01Z 120.6 . . ?
C01W C01Y H01Z 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni03 P006 O00B C00U 5.64(19) . . . . ?
Ni03 P006 C00Z C01O 51.2(2) . . . . ?
Ni03 P006 C00Z C01U 174.3(2) . . . . ?
Ni03 P006 C01R C01N 82.4(3) . . . . ?
Ni03 P006 C01R C01X -42.7(3) . . . . ?
Ni03 N00M C00W C012 27.4(2) . . . . ?
Ni03 N00M C015 C01T 173.25(19) . . . . ?
Ni03 N00M C01H C01B -165.03(19) . . . . ?
Ni03 N00Q C014 C01W 169.1(2) . . . . ?
Ni03 N00Q C01C C01V -169.6(3) . . . . ?
Ni1 P1 O1 C2 -1.29(19) . . . . ?
Ni1 P1 C12 C13 171.80(19) . . . . ?
Ni1 P1 C12 C11 47.1(2) . . . . ?
Ni1 P1 C9 C10 -46.7(2) . . . . ?
Ni1 P1 C9 C8 76.6(2) . . . . ?
Ni1 N21 C22 C21 -173.3(2) . . . . ?
Ni1 N21 C18 C19 172.5(2) . . . . ?
Ni1 N1 C7 C6 29.0(2) . . . . ?
Ni1 N1 C17 C16 172.9(2) . . . . ?
Ni1 N1 C14 C15 -164.6(2) . . . . ?
Ni1 C1 C6 C7 3.6(3) . . . . ?
Ni1 C1 C6 C5 -179.3(2) . . . . ?
P1 Ni1 C1 C2 0.1(2) . . . . ?
P1 Ni1 C1 C6 -179.8(2) . . . . ?
P1 O1 C2 C3 -179.3(2) . . . . ?
P1 O1 C2 C1 1.4(3) . . . . ?
P006 Ni03 C017 C00U 5.4(2) . . . . ?
P006 Ni03 C017 C012 -176.8(2) . . . . ?
P006 O00B C00U C00X 176.7(2) . . . . ?
P006 O00B C00U C017 -2.3(3) . . . . ?
O1 P1 C12 C13 55.4(2) . . . . ?
O1 P1 C12 C11 -69.2(2) . . . . ?
O1 P1 C9 C10 72.1(2) . . . . ?
O1 P1 C9 C8 -164.7(2) . . . . ?
O1 C2 C3 C4 -179.3(3) . . . . ?
O1 C2 C1 Ni1 -1.0(4) . . . . ?
O1 C2 C1 C6 178.9(2) . . . . ?
O00B P006 C00Z C01O -66.0(2) . . . . ?
O00B P006 C00Z C01U 57.2(2) . . . . ?
O00B P006 C01R C01N -160.6(3) . . . . ?
O00B P006 C01R C01X 74.3(3) . . . . ?
O00B C00U C00X C01L -179.9(3) . . . . ?
O00B C00U C017 Ni03 -3.2(4) . . . . ?
O00B C00U C017 C012 179.0(2) . . . . ?
O00G C01B C01H N00M 59.4(3) . . . . ?
N21 C22 C21 C20 -0.4(4) . . . . ?
O2 C15 C14 N1 60.2(3) . . . . ?
N00M Ni03 C017 C00U -168.4(2) . . . . ?
N00M Ni03 C017 C012 9.4(2) . . . . ?
N00M C00W C012 C017 -21.7(3) . . . . ?
N00M C00W C012 C01M 160.1(2) . . . . ?
N00M C015 C01T O00G -55.4(3) . . . . ?
N1 Ni1 C1 C2 -169.1(2) . . . . ?
N1 Ni1 C1 C6 11.1(2) . . . . ?
N1 C7 C6 C1 -22.1(3) . . . . ?
N1 C7 C6 C5 161.1(3) . . . . ?
N1 C17 C16 O2 -55.5(3) . . . . ?
N00Q C014 C01W C01Y 0.9(5) . . . . ?
N00Q C01C C01V C01Y -0.2(5) . . . . ?
C7 N1 C17 C16 -72.2(3) . . . . ?
C7 N1 C14 C15 69.8(3) . . . . ?
C7 C6 C5 C4 175.7(3) . . . . ?
C22 N21 C18 C19 -1.4(4) . . . . ?
C22 C21 C20 C19 0.0(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C1 C6 C7 -176.2(2) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C00U C00X C01L C01M 0.7(4) . . . . ?
C12 P1 O1 C2 119.89(19) . . . . ?
C12 P1 C9 C10 179.7(2) . . . . ?
C12 P1 C9 C8 -57.0(2) . . . . ?
C00W N00M C015 C01T -70.5(3) . . . . ?
C00W N00M C01H C01B 69.3(3) . . . . ?
C00W C012 C017 Ni03 4.9(3) . . . . ?
C00W C012 C017 C00U -177.2(2) . . . . ?
C00W C012 C01M C01L 176.8(3) . . . . ?
C00X C00U C017 Ni03 177.8(2) . . . . ?
C00X C00U C017 C012 0.1(4) . . . . ?
C00X C01L C01M C012 0.4(4) . . . . ?
C00Z P006 O00B C00U 129.33(19) . . . . ?
C00Z P006 C01R C01N -53.5(3) . . . . ?
C00Z P006 C01R C01X -178.5(2) . . . . ?
C17 N1 C7 C6 -81.3(3) . . . . ?
C17 N1 C14 C15 -51.7(3) . . . . ?
C18 N21 C22 C21 1.1(4) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C014 N00Q C01C C01V 2.4(5) . . . . ?
C014 C01W C01Y C01V 1.5(5) . . . . ?
C015 N00M C00W C012 -84.2(3) . . . . ?
C015 N00M C01H C01B -51.7(3) . . . . ?
C017 C00U C00X C01L -1.0(4) . . . . ?
C017 C012 C01M C01L -1.3(4) . . . . ?
C3 C2 C1 Ni1 179.8(2) . . . . ?
C3 C2 C1 C6 -0.3(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C15 O2 C16 C17 60.8(3) . . . . ?
C01B O00G C01T C015 58.8(3) . . . . ?
C01C N00Q C014 C01W -2.8(4) . . . . ?
C01C C01V C01Y C01W -1.8(6) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C6 C5 C4 -0.9(4) . . . . ?
C9 P1 O1 C2 -128.54(19) . . . . ?
C9 P1 C12 C13 -51.7(3) . . . . ?
C9 P1 C12 C11 -176.3(2) . . . . ?
C01H N00M C00W C012 157.3(2) . . . . ?
C01H N00M C015 C01T 50.0(3) . . . . ?
C14 N1 C7 C6 159.3(2) . . . . ?
C14 N1 C17 C16 49.5(3) . . . . ?
C20 C19 C18 N21 1.1(4) . . . . ?
C01M C012 C017 Ni03 -176.8(2) . . . . ?
C01M C012 C017 C00U 1.1(4) . . . . ?
C16 O2 C15 C14 -63.2(3) . . . . ?
C01R P006 O00B C00U -118.5(2) . . . . ?
C01R P006 C00Z C01O -172.6(2) . . . . ?
C01R P006 C00Z C01U -49.4(3) . . . . ?
C01T O00G C01B C01H -61.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_naser54
_database_code_depnum_ccdc_archive 'CCDC 2071698'
loop_
_audit_author_name
_audit_author_address
'Chartrand D.'
;University of Montreal
Canada
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
naser.rahimi@umontreal.ca
daniel.chartrand.1@umontreal.ca
zargarian.davit@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C23 H36 N Ni O2 P2'
_chemical_formula_sum            'C23 H36 F6 N Ni O2 P2 Sb'
_chemical_formula_weight         714.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6586(3)
_cell_length_b                   26.4721(7)
_cell_length_c                   14.4377(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.032(2)
_cell_angle_gamma                90
_cell_volume                     3164.14(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    120
_cell_measurement_theta_max      60.834
_cell_measurement_theta_min      3.142
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    8.838
_exptl_absorpt_correction_T_max  0.3747
_exptl_absorpt_correction_T_min  0.1940
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.5177.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.074
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            57823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.905
_diffrn_reflns_theta_min         2.905
_diffrn_ambient_temperature      120
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.85
_diffrn_source_power             0.199215
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6951
_reflns_number_total             7287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
'APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        
;
SAINT (2017) V8.38A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+8.3039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.048) H4(0.053) H5(0.052) H7(0.044) H8A(0.071) H8B(0.071)
 H8C(0.071) H9A(0.071) H9B(0.071) H9C(0.071) H10(0.048) H11A(0.078) H11B(0.078)
 H11C(0.078) H12A(0.067) H12B(0.067) H12C(0.067) H13(0.052) H14A(0.084)
 H14B(0.084) H14C(0.084) H15A(0.077) H15B(0.077) H15C(0.077) H16(0.056)
 H17A(0.083) H17B(0.083) H17C(0.083) H18A(0.096) H18B(0.096) H18C(0.096)
 H19(0.042) H20(0.047) H21(0.052) H22(0.048) H23(0.044)
 Fixed X: H3(0.005977) H4(-0.021271) H5(0.090905) H7(0.483095) H8A(0.560621)
 H8B(0.624869) H8C(0.469353) H9A(0.305491) H9B(0.463302) H9C(0.300039)
 H10(0.074562) H11A(-0.090048) H11B(-0.115161) H11C(-0.00524) H12A(0.216203)
 H12B(0.1179) H12C(0.291366) H13(0.520447) H14A(0.569559) H14B(0.733689)
 H14C(0.639864) H15A(0.627306) H15B(0.722102) H15C(0.550325) H16(0.256209)
 H17A(0.031132) H17B(-0.02537) H17C(-0.008772) H18A(0.191837) H18B(0.159987)
 H18C(0.340468) H19(0.596685) H20(0.714132) H21(0.579785) H22(0.324386)
 H23(0.214604)
 Fixed Y: H3(0.524506) H4(0.563323) H5(0.526603) H7(0.365249) H8A(0.428478)
 H8B(0.442308) H8C(0.470379) H9A(0.442373) H9B(0.415145) H9C(0.383665)
 H10(0.359066) H11A(0.370085) H11B(0.314016) H11C(0.323326) H12A(0.274907)
 H12B(0.271947) H12C(0.298578) H13(0.40844) H14A(0.463673) H14B(0.436412)
 H14C(0.417968) H15A(0.327453) H15B(0.347136) H15C(0.320088) H16(0.311273)
 H17A(0.333919) H17B(0.322511) H17C(0.379624) H18A(0.396206) H18B(0.338843)
 H18C(0.358075) H19(0.330738) H20(0.251639) H21(0.180922) H22(0.192011)
 H23(0.27235)
 Fixed Z: H3(0.415788) H4(0.266403) H5(0.15292) H7(0.610974) H8A(0.517231)
 H8B(0.629937) H8C(0.561572) H9A(0.673828) H9B(0.741616) H9C(0.699132)
 H10(0.573821) H11A(0.413682) H11B(0.448132) H11C(0.377874) H12A(0.503322)
 H12B(0.581341) H12C(0.608965) H13(0.129855) H14A(0.262987) H14B(0.261317)
 H14C(0.335656) H15A(0.265382) H15B(0.192429) H15C(0.151085) H16(0.123115)
 H17A(0.173118) H17B(0.059273) H17C(0.097259) H18A(-0.003995) H18B(-0.039435)
 H18C(0.010503) H19(0.475873) H20(0.511286) H21(0.427194) H22(0.314054)
 H23(0.28555)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb -0.15525(3) 0.18634(2) 0.24485(2) 0.03554(8) Uani 1 1 d . . . . .
F1 F -0.2045(3) 0.15457(10) 0.12340(18) 0.0491(6) Uani 1 1 d . . . . .
F2 F -0.3632(3) 0.21459(10) 0.2097(2) 0.0539(6) Uani 1 1 d . . . . .
F3 F -0.0786(3) 0.24270(10) 0.1930(2) 0.0596(7) Uani 1 1 d . . . . .
F4 F -0.2319(3) 0.13023(9) 0.2971(2) 0.0544(6) Uani 1 1 d . . . . .
F5 F 0.0524(3) 0.15764(9) 0.27409(19) 0.0481(6) Uani 1 1 d . . . . .
F6 F -0.1009(3) 0.21799(11) 0.3661(2) 0.0596(7) Uani 1 1 d . . . . .
Ni1 Ni 0.30163(5) 0.37600(2) 0.35096(4) 0.03127(12) Uani 1 1 d . . . . .
P1 P 0.24932(10) 0.38696(3) 0.48846(7) 0.03231(18) Uani 1 1 d . . . . .
P2 P 0.32810(11) 0.38728(3) 0.20696(7) 0.0359(2) Uani 1 1 d . . . . .
O1 O 0.1485(3) 0.44036(9) 0.4775(2) 0.0387(6) Uani 1 1 d . . . . .
O2 O 0.2497(3) 0.44298(10) 0.1701(2) 0.0420(6) Uani 1 1 d . . . . .
N21 N 0.3960(3) 0.30923(10) 0.3765(2) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.1997(4) 0.43973(12) 0.3236(3) 0.0355(7) Uani 1 1 d . . . . .
C2 C 0.1318(4) 0.46367(13) 0.3892(3) 0.0361(8) Uani 1 1 d . . . . .
C3 C 0.0503(4) 0.50930(14) 0.3697(3) 0.0398(8) Uani 1 1 d . . . . .
H3 H 0.005977 0.524506 0.415788 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0352(5) 0.53220(14) 0.2811(3) 0.0445(9) Uani 1 1 d . . . . .
H4 H -0.021271 0.563323 0.266403 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1010(5) 0.51065(14) 0.2133(3) 0.0432(9) Uani 1 1 d . . . . .
H5 H 0.090905 0.526603 0.152920 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1817(4) 0.46506(13) 0.2370(3) 0.0376(8) Uani 1 1 d . . . . .
C7 C 0.4193(4) 0.39729(14) 0.5967(3) 0.0370(8) Uani 1 1 d . . . . .
H7 H 0.483095 0.365249 0.610974 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5284(5) 0.43832(15) 0.5743(4) 0.0476(10) Uani 1 1 d . . . . .
H8A H 0.560621 0.428478 0.517231 0.071 Uiso 1 1 calc R U . . .
H8B H 0.624869 0.442308 0.629937 0.071 Uiso 1 1 calc R U . . .
H8C H 0.469353 0.470379 0.561572 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3674(5) 0.41083(16) 0.6858(3) 0.0472(9) Uani 1 1 d . . . . .
H9A H 0.305491 0.442373 0.673828 0.071 Uiso 1 1 calc R U . . .
H9B H 0.463302 0.415145 0.741616 0.071 Uiso 1 1 calc R U . . .
H9C H 0.300039 0.383665 0.699132 0.071 Uiso 1 1 calc R U . . .
C10 C 0.1104(4) 0.34347(14) 0.5205(3) 0.0403(8) Uani 1 1 d . . . . .
H10 H 0.074562 0.359066 0.573821 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0385(5) 0.33715(17) 0.4321(4) 0.0517(11) Uani 1 1 d . . . . .
H11A H -0.090048 0.370085 0.413682 0.078 Uiso 1 1 calc R U . . .
H11B H -0.115161 0.314016 0.448132 0.078 Uiso 1 1 calc R U . . .
H11C H -0.005240 0.323326 0.377874 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1913(5) 0.29262(14) 0.5568(3) 0.0450(9) Uani 1 1 d . . . . .
H12A H 0.216203 0.274907 0.503322 0.067 Uiso 1 1 calc R U . . .
H12B H 0.117900 0.271947 0.581341 0.067 Uiso 1 1 calc R U . . .
H12C H 0.291366 0.298578 0.608965 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5307(5) 0.39398(15) 0.1954(3) 0.0437(9) Uani 1 1 d . . . . .
H13 H 0.520447 0.408440 0.129855 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6270(5) 0.43134(18) 0.2705(4) 0.0560(11) Uani 1 1 d . . . . .
H14A H 0.569559 0.463673 0.262987 0.084 Uiso 1 1 calc R U . . .
H14B H 0.733689 0.436412 0.261317 0.084 Uiso 1 1 calc R U . . .
H14C H 0.639864 0.417968 0.335656 0.084 Uiso 1 1 calc R U . . .
C15 C 0.6153(5) 0.34250(17) 0.2016(4) 0.0513(10) Uani 1 1 d . . . . .
H15A H 0.627306 0.327453 0.265382 0.077 Uiso 1 1 calc R U . . .
H15B H 0.722102 0.347136 0.192429 0.077 Uiso 1 1 calc R U . . .
H15C H 0.550325 0.320088 0.151085 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2126(5) 0.34632(15) 0.1089(3) 0.0468(9) Uani 1 1 d . . . . .
H16 H 0.256209 0.311273 0.123115 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0366(5) 0.34552(17) 0.1097(4) 0.0551(11) Uani 1 1 d . . . . .
H17A H 0.031132 0.333919 0.173118 0.083 Uiso 1 1 calc R U . . .
H17B H -0.025370 0.322511 0.059273 0.083 Uiso 1 1 calc R U . . .
H17C H -0.008772 0.379624 0.097259 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2276(7) 0.3612(2) 0.0102(4) 0.0637(13) Uani 1 1 d . . . . .
H18A H 0.191837 0.396206 -0.003995 0.096 Uiso 1 1 calc R U . . .
H18B H 0.159987 0.338843 -0.039435 0.096 Uiso 1 1 calc R U . . .
H18C H 0.340468 0.358075 0.010503 0.096 Uiso 1 1 calc R U . . .
C19 C 0.5410(4) 0.30213(13) 0.4425(3) 0.0351(7) Uani 1 1 d . . . . .
H19 H 0.596685 0.330738 0.475873 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6122(4) 0.25518(14) 0.4639(3) 0.0394(8) Uani 1 1 d . . . . .
H20 H 0.714132 0.251639 0.511286 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5325(5) 0.21356(14) 0.4151(3) 0.0430(9) Uani 1 1 d . . . . .
H21 H 0.579785 0.180922 0.427194 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3823(5) 0.22016(14) 0.3480(3) 0.0403(8) Uani 1 1 d . . . . .
H22 H 0.324386 0.192011 0.314054 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3181(4) 0.26815(13) 0.3311(3) 0.0363(7) Uani 1 1 d . . . . .
H23 H 0.214604 0.272350 0.285550 0.044 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 F1 1.878(2) . ?
Sb1 F2 1.877(2) . ?
Sb1 F3 1.876(2) . ?
Sb1 F4 1.874(2) . ?
Sb1 F5 1.883(2) . ?
Sb1 F6 1.873(3) . ?
Ni1 P1 2.1811(11) . ?
Ni1 P2 2.1778(12) . ?
Ni1 N21 1.937(3) . ?
Ni1 C1 1.891(3) . ?
P1 O1 1.645(2) . ?
P1 C7 1.827(4) . ?
P1 C10 1.820(4) . ?
P2 O2 1.645(3) . ?
P2 C13 1.819(4) . ?
P2 C16 1.831(4) . ?
O1 C2 1.385(5) . ?
O2 C6 1.398(5) . ?
N21 C19 1.348(5) . ?
N21 C23 1.345(4) . ?
C1 C2 1.404(5) . ?
C1 C6 1.386(6) . ?
C2 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C3 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C4 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C7 H7 1.0000 . ?
C7 C9 1.524(6) . ?
C8 C7 1.534(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.534(6) . ?
C10 C12 1.537(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.524(6) . ?
C13 C15 1.537(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C18 1.519(7) . ?
C17 C16 1.528(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C22 1.379(5) . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F5 88.24(10) . . ?
F2 Sb1 F1 89.35(11) . . ?
F2 Sb1 F5 177.40(12) . . ?
F3 Sb1 F1 89.64(13) . . ?
F3 Sb1 F2 89.93(12) . . ?
F3 Sb1 F5 89.09(12) . . ?
F4 Sb1 F1 90.63(12) . . ?
F4 Sb1 F2 89.99(12) . . ?
F4 Sb1 F3 179.72(13) . . ?
F4 Sb1 F5 91.01(12) . . ?
F6 Sb1 F1 178.62(11) . . ?
F6 Sb1 F2 91.89(12) . . ?
F6 Sb1 F3 89.75(14) . . ?
F6 Sb1 F4 89.98(13) . . ?
F6 Sb1 F5 90.51(11) . . ?
P2 Ni1 P1 163.46(4) . . ?
N21 Ni1 P1 97.86(10) . . ?
N21 Ni1 P2 98.64(10) . . ?
C1 Ni1 P1 82.11(13) . . ?
C1 Ni1 P2 81.46(13) . . ?
C1 Ni1 N21 177.26(13) . . ?
O1 P1 Ni1 105.84(11) . . ?
O1 P1 C7 103.03(15) . . ?
O1 P1 C10 101.32(16) . . ?
C7 P1 Ni1 117.94(13) . . ?
C10 P1 Ni1 118.41(14) . . ?
C10 P1 C7 107.73(19) . . ?
O2 P2 Ni1 106.42(11) . . ?
O2 P2 C13 101.57(17) . . ?
O2 P2 C16 101.58(17) . . ?
C13 P2 Ni1 118.37(15) . . ?
C13 P2 C16 108.0(2) . . ?
C16 P2 Ni1 118.10(16) . . ?
C2 O1 P1 112.4(2) . . ?
C6 O2 P2 111.6(2) . . ?
C19 N21 Ni1 121.0(2) . . ?
C23 N21 Ni1 121.4(2) . . ?
C23 N21 C19 117.5(3) . . ?
C2 C1 Ni1 121.6(3) . . ?
C6 C1 Ni1 122.8(3) . . ?
C6 C1 C2 115.6(3) . . ?
O1 C2 C1 117.9(3) . . ?
C3 C2 O1 119.0(3) . . ?
C3 C2 C1 123.0(4) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 O2 117.5(3) . . ?
C1 C6 C5 124.0(4) . . ?
C5 C6 O2 118.5(4) . . ?
P1 C7 H7 107.9 . . ?
C8 C7 P1 108.5(3) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 P1 113.2(3) . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 111.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 108.2 . . ?
C11 C10 P1 108.3(3) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C12 112.1(3) . . ?
C12 C10 P1 111.8(3) . . ?
C12 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13 107.7 . . ?
C14 C13 P2 109.8(3) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 112.4(4) . . ?
C15 C13 P2 111.3(3) . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16 107.6 . . ?
C17 C16 P2 108.8(3) . . ?
C17 C16 H16 107.6 . . ?
C18 C16 P2 113.3(3) . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C17 111.7(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21 C19 H19 118.5 . . ?
N21 C19 C20 123.1(3) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(3) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
N21 C23 C22 122.7(3) . . ?
N21 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O1 C2 -2.6(2) . . . . ?
Ni1 P1 C7 C8 48.9(3) . . . . ?
Ni1 P1 C7 C9 173.0(2) . . . . ?
Ni1 P1 C10 C11 -46.6(3) . . . . ?
Ni1 P1 C10 C12 77.4(3) . . . . ?
Ni1 P2 O2 C6 -3.6(3) . . . . ?
Ni1 P2 C13 C14 -47.1(3) . . . . ?
Ni1 P2 C13 C15 78.1(3) . . . . ?
Ni1 P2 C16 C17 49.2(3) . . . . ?
Ni1 P2 C16 C18 174.1(3) . . . . ?
Ni1 N21 C19 C20 179.3(3) . . . . ?
Ni1 N21 C23 C22 -179.9(3) . . . . ?
Ni1 C1 C2 O1 3.2(4) . . . . ?
Ni1 C1 C2 C3 -177.2(3) . . . . ?
Ni1 C1 C6 O2 -3.2(5) . . . . ?
Ni1 C1 C6 C5 176.9(3) . . . . ?
P1 Ni1 C1 C2 -3.7(3) . . . . ?
P1 Ni1 C1 C6 178.6(3) . . . . ?
P1 O1 C2 C1 0.1(4) . . . . ?
P1 O1 C2 C3 -179.6(3) . . . . ?
P2 Ni1 C1 C2 178.2(3) . . . . ?
P2 Ni1 C1 C6 0.6(3) . . . . ?
P2 O2 C6 C1 4.4(4) . . . . ?
P2 O2 C6 C5 -175.7(3) . . . . ?
O1 P1 C7 C8 -67.2(3) . . . . ?
O1 P1 C7 C9 56.9(3) . . . . ?
O1 P1 C10 C11 68.5(3) . . . . ?
O1 P1 C10 C12 -167.4(3) . . . . ?
O1 C2 C3 C4 179.8(3) . . . . ?
O2 P2 C13 C14 68.9(3) . . . . ?
O2 P2 C13 C15 -165.9(3) . . . . ?
O2 P2 C16 C17 -66.6(3) . . . . ?
O2 P2 C16 C18 58.2(4) . . . . ?
N21 C19 C20 C21 0.6(6) . . . . ?
N21 C23 C22 C21 0.7(6) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C1 C6 O2 179.0(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
C4 C5 C6 O2 -179.5(3) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C5 C4 C3 C2 -0.7(6) . . . . ?
C6 C1 C2 O1 -179.0(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C5 C4 C3 0.4(6) . . . . ?
C7 P1 O1 C2 121.9(2) . . . . ?
C7 P1 C10 C11 176.3(3) . . . . ?
C7 P1 C10 C12 -59.7(3) . . . . ?
C10 P1 O1 C2 -126.7(3) . . . . ?
C10 P1 C7 C8 -173.8(3) . . . . ?
C10 P1 C7 C9 -49.7(3) . . . . ?
C13 P2 O2 C6 -128.1(3) . . . . ?
C13 P2 C16 C17 -173.0(3) . . . . ?
C13 P2 C16 C18 -48.2(4) . . . . ?
C16 P2 O2 C6 120.5(3) . . . . ?
C16 P2 C13 C14 175.3(3) . . . . ?
C16 P2 C13 C15 -59.5(4) . . . . ?
C19 N21 C23 C22 -1.6(6) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C23 N21 C19 C20 0.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 110 electrons were 
found in a volume of 408Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H14] (hexanes) per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.242 0.000 0.500 203.9 55.0 '1 C6H14'
2 -0.443 0.500 0.000 203.9 55.0 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
