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

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

data_Ni10
_database_code_depnum_ccdc_archive 'CCDC 1892763'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston
United States of America
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H54 Ni O3 P2'
_chemical_formula_weight         691.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0922(13)
_cell_length_b                   11.6999(14)
_cell_length_c                   15.9470(19)
_cell_angle_alpha                72.2620(10)
_cell_angle_beta                 71.2670(10)
_cell_angle_gamma                81.6330(10)
_cell_volume                     1864.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9419
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9114
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.403
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6404
_reflns_number_gt                6126
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1539P)²+2.0173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6404
_refine_ls_number_parameters     418
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74022(3) 0.48033(3) 0.34079(2) 0.01417(19) Uani 1 1 d . . . . .
P1 P 0.70866(7) 0.40546(6) 0.24005(5) 0.0127(2) Uani 1 1 d . . . . .
P2 P 0.75976(9) 0.56781(7) 0.43852(6) 0.0252(2) Uani 1 1 d D . . . .
O1 O 0.6820(2) 0.63225(18) 0.27417(14) 0.0195(5) Uani 1 1 d . . . . .
O2 O 0.9665(2) 0.47696(19) 0.15734(14) 0.0241(5) Uani 1 1 d . . . . .
O3 O 0.71336(19) 0.15091(18) 0.33653(14) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.6564(3) 0.6437(3) 0.19603(19) 0.0152(6) Uani 1 1 d . . . . .
C2 C 0.6597(3) 0.5419(2) 0.16597(19) 0.0139(6) Uani 1 1 d . . . . .
C3 C 0.6331(3) 0.5499(2) 0.08412(19) 0.0156(6) Uani 1 1 d . . . . .
H3 H 0.635929 0.479143 0.066031 0.019 Uiso 1 1 calc R U . . .
C4 C 0.6030(3) 0.6595(3) 0.02985(19) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.6008(3) 0.7617(3) 0.05902(19) 0.0165(6) Uani 1 1 d . . . . .
H5 H 0.580726 0.837722 0.021472 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6263(3) 0.7582(3) 0.13973(19) 0.0152(6) Uani 1 1 d . . . . .
C7 C 0.5745(3) 0.6721(3) -0.0591(2) 0.0256(7) Uani 1 1 d . . . . .
H7A H 0.630686 0.729814 -0.109488 0.038 Uiso 1 1 calc R U . . .
H7B H 0.485440 0.700680 -0.053310 0.038 Uiso 1 1 calc R U . . .
H7C H 0.588883 0.593832 -0.072300 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6192(3) 0.8725(3) 0.1690(2) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.5130(3) 0.8622(3) 0.2600(2) 0.0287(7) Uani 1 1 d . . . . .
H9A H 0.508536 0.933984 0.280464 0.043 Uiso 1 1 calc R U . . .
H9B H 0.531087 0.790833 0.306707 0.043 Uiso 1 1 calc R U . . .
H9C H 0.431335 0.855030 0.250983 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5877(4) 0.9860(3) 0.0989(2) 0.0301(7) Uani 1 1 d . . . . .
H10A H 0.655288 0.996393 0.040145 0.045 Uiso 1 1 calc R U . . .
H10B H 0.581294 1.056002 0.121928 0.045 Uiso 1 1 calc R U . . .
H10C H 0.506331 0.978240 0.089753 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7483(3) 0.8895(3) 0.1798(2) 0.0286(7) Uani 1 1 d . . . . .
H11A H 0.813175 0.903935 0.119601 0.043 Uiso 1 1 calc R U . . .
H11B H 0.773605 0.816873 0.222214 0.043 Uiso 1 1 calc R U . . .
H11C H 0.740081 0.958351 0.204389 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5764(3) 0.3063(2) 0.28229(18) 0.0150(6) Uani 1 1 d . . . . .
C13 C 0.5935(3) 0.1861(2) 0.33165(18) 0.0161(6) Uani 1 1 d . . . . .
C14 C 0.4917(3) 0.1105(2) 0.36974(19) 0.0192(6) Uani 1 1 d . . . . .
H14 H 0.503091 0.029528 0.403647 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3733(3) 0.1550(3) 0.3575(2) 0.0221(6) Uani 1 1 d . . . . .
H15 H 0.303938 0.103651 0.382472 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3556(3) 0.2735(3) 0.3092(2) 0.0221(6) Uani 1 1 d . . . . .
H16 H 0.274137 0.303358 0.301950 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4564(3) 0.3483(3) 0.27167(18) 0.0179(6) Uani 1 1 d . . . . .
H17 H 0.443866 0.429309 0.238245 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7385(3) 0.0320(3) 0.3880(2) 0.0241(7) Uani 1 1 d . . . . .
H18A H 0.722562 -0.025780 0.359853 0.036 Uiso 1 1 calc R U . . .
H18B H 0.682519 0.017719 0.451464 0.036 Uiso 1 1 calc R U . . .
H18C H 0.827661 0.022095 0.388235 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8329(3) 0.3374(2) 0.16025(18) 0.0161(6) Uani 1 1 d . . . . .
C20 C 0.9537(3) 0.3855(3) 0.12497(19) 0.0198(6) Uani 1 1 d . . . . .
C21 C 1.0506(3) 0.3409(3) 0.0604(2) 0.0279(7) Uani 1 1 d . . . . .
H21 H 1.132463 0.373247 0.036887 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0270(3) 0.2492(3) 0.0309(2) 0.0330(8) Uani 1 1 d . . . . .
H22 H 1.093392 0.218660 -0.012839 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9080(3) 0.2010(3) 0.0640(2) 0.0291(7) Uani 1 1 d . . . . .
H23 H 0.892503 0.138343 0.043021 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8119(3) 0.2461(3) 0.1284(2) 0.0206(6) Uani 1 1 d . . . . .
H24 H 0.730145 0.213773 0.151226 0.025 Uiso 1 1 calc R U . . .
C25 C 1.0899(3) 0.5230(4) 0.1290(3) 0.0370(8) Uani 1 1 d . . . . .
H25A H 1.113271 0.564044 0.062899 0.056 Uiso 1 1 calc R U . . .
H25B H 1.152434 0.456600 0.141197 0.056 Uiso 1 1 calc R U . . .
H25C H 1.088747 0.579986 0.163326 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8068(3) 0.3363(2) 0.40852(19) 0.0155(6) Uani 1 1 d . . . . .
C27 C 0.9379(3) 0.3062(3) 0.3822(2) 0.0250(7) Uani 1 1 d . . . . .
H27 H 0.991394 0.353474 0.326538 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9912(3) 0.2074(3) 0.4369(2) 0.0356(8) Uani 1 1 d . . . . .
H28 H 1.080299 0.188385 0.417669 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9165(3) 0.1374(3) 0.5179(2) 0.0305(7) Uani 1 1 d . . . . .
H29 H 0.953323 0.071482 0.555322 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7868(3) 0.1648(3) 0.5438(2) 0.0245(7) Uani 1 1 d . . . . .
H30 H 0.733742 0.116758 0.599178 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7332(3) 0.2624(3) 0.4892(2) 0.0221(6) Uani 1 1 d . . . . .
H31 H 0.643548 0.278738 0.507799 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6568(11) 0.6984(9) 0.4575(8) 0.0538(12) Uani 0.529(15) 1 d D . P A 1
H32A H 0.644373 0.702974 0.520059 0.081 Uiso 0.529(15) 1 calc R U P A 1
H32B H 0.574192 0.691758 0.449734 0.081 Uiso 0.529(15) 1 calc R U P A 1
H32C H 0.696224 0.771083 0.412833 0.081 Uiso 0.529(15) 1 calc R U P A 1
C33 C 0.9169(9) 0.6356(11) 0.3824(6) 0.0538(12) Uani 0.529(15) 1 d D . P A 1
H33A H 0.984649 0.571705 0.380354 0.081 Uiso 0.529(15) 1 calc R U P A 1
H33B H 0.928040 0.686824 0.417527 0.081 Uiso 0.529(15) 1 calc R U P A 1
H33C H 0.921006 0.684064 0.319492 0.081 Uiso 0.529(15) 1 calc R U P A 1
C34 C 0.7712(12) 0.4869(10) 0.5511(7) 0.0538(12) Uani 0.529(15) 1 d D . P A 1
H34A H 0.836848 0.421403 0.546346 0.081 Uiso 0.529(15) 1 calc R U P A 1
H34B H 0.688960 0.453518 0.589758 0.081 Uiso 0.529(15) 1 calc R U P A 1
H34C H 0.794113 0.541496 0.578902 0.081 Uiso 0.529(15) 1 calc R U P A 1
C32A C 0.6241(11) 0.6634(11) 0.4751(8) 0.0538(12) Uani 0.471(15) 1 d D . P A 2
H32D H 0.599315 0.714648 0.421359 0.081 Uiso 0.471(15) 1 calc R U P A 2
H32E H 0.645575 0.713904 0.506814 0.081 Uiso 0.471(15) 1 calc R U P A 2
H32F H 0.553108 0.614165 0.517293 0.081 Uiso 0.471(15) 1 calc R U P A 2
C33A C 0.8888(11) 0.6772(11) 0.3831(7) 0.0538(12) Uani 0.471(15) 1 d D . P A 2
H33D H 0.962268 0.644663 0.406204 0.081 Uiso 0.471(15) 1 calc R U P A 2
H33E H 0.857165 0.753454 0.397988 0.081 Uiso 0.471(15) 1 calc R U P A 2
H33F H 0.914704 0.690653 0.316201 0.081 Uiso 0.471(15) 1 calc R U P A 2
C34A C 0.8078(13) 0.4914(11) 0.5405(8) 0.0538(12) Uani 0.471(15) 1 d D . P A 2
H34D H 0.754396 0.423073 0.576760 0.081 Uiso 0.471(15) 1 calc R U P A 2
H34E H 0.797845 0.547200 0.577592 0.081 Uiso 0.471(15) 1 calc R U P A 2
H34F H 0.897280 0.462428 0.522545 0.081 Uiso 0.471(15) 1 calc R U P A 2
C35 C 0.7451(6) 0.2911(5) 0.7743(4) 0.0693(15) Uani 1 1 d . . . . .
H35A H 0.821126 0.338203 0.750016 0.104 Uiso 1 1 calc R U . . .
H35B H 0.669073 0.343322 0.790828 0.104 Uiso 1 1 calc R U . . .
H35C H 0.738939 0.256280 0.727231 0.104 Uiso 1 1 calc R U . . .
C36 C 0.7547(4) 0.1918(4) 0.8584(3) 0.0486(10) Uani 1 1 d . . . . .
H36A H 0.686805 0.135826 0.874241 0.058 Uiso 1 1 calc R U . . .
H36B H 0.736833 0.227544 0.910272 0.058 Uiso 1 1 calc R U . . .
C37 C 0.8807(4) 0.1191(5) 0.8513(3) 0.0519(11) Uani 1 1 d . . . . .
H37A H 0.947670 0.173851 0.840493 0.062 Uiso 1 1 calc R U . . .
H37B H 0.874637 0.058903 0.911385 0.062 Uiso 1 1 calc R U . . .
C38 C 0.9232(4) 0.0545(5) 0.7774(3) 0.0532(11) Uani 1 1 d . . . . .
H38A H 1.008833 0.015546 0.776609 0.064 Uiso 1 1 calc R U . . .
H38B H 0.931147 0.114464 0.716960 0.064 Uiso 1 1 calc R U . . .
C39 C 0.8340(5) -0.0409(5) 0.7888(4) 0.0607(13) Uani 1 1 d . . . . .
H39A H 0.757935 -0.001599 0.771380 0.091 Uiso 1 1 calc R U . . .
H39B H 0.808687 -0.089285 0.853230 0.091 Uiso 1 1 calc R U . . .
H39C H 0.878140 -0.093092 0.749215 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
Ni1 C26 1.895(3) . ?
Ni1 O1 1.913(2) . ?
Ni1 P2 2.1856(8) . ?
Ni1 P1 2.1860(8) . ?
P1 C2 1.803(3) . ?
P1 C19 1.823(3) . ?
P1 C12 1.826(3) . ?
P2 C32A 1.789(8) . ?
P2 C34 1.793(8) . ?
P2 C34A 1.806(8) . ?
P2 C32 1.811(7) . ?
P2 C33 1.853(8) . ?
P2 C33A 1.871(9) . ?
O1 C1 1.329(4) . ?
O2 C20 1.364(4) . ?
O2 C25 1.427(4) . ?
O3 C13 1.352(4) . ?
O3 C18 1.424(3) . ?
C1 C2 1.405(4) . ?
C1 C6 1.428(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.404(4) . ?
C4 C7 1.511(4) . ?
C5 C6 1.391(4) . ?
C6 C8 1.529(4) . ?
C8 C9 1.532(4) . ?
C8 C10 1.532(4) . ?
C8 C11 1.543(4) . ?
C12 C17 1.395(4) . ?
C12 C13 1.407(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.392(5) . ?
C15 C16 1.386(4) . ?
C16 C17 1.383(4) . ?
C19 C24 1.389(4) . ?
C19 C20 1.404(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.382(5) . ?
C22 C23 1.388(5) . ?
C23 C24 1.390(4) . ?
C26 C31 1.386(4) . ?
C26 C27 1.402(4) . ?
C27 C28 1.402(5) . ?
C28 C29 1.376(5) . ?
C29 C30 1.381(5) . ?
C30 C31 1.395(4) . ?
C35 C36 1.505(7) . ?
C36 C37 1.517(6) . ?
C37 C38 1.505(7) . ?
C38 C39 1.530(7) . ?

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
C26 Ni1 O1 175.58(10) . . ?
C26 Ni1 P2 87.83(9) . . ?
O1 Ni1 P2 88.64(7) . . ?
C26 Ni1 P1 96.81(9) . . ?
O1 Ni1 P1 86.80(6) . . ?
P2 Ni1 P1 175.03(3) . . ?
C2 P1 C19 103.48(13) . . ?
C2 P1 C12 106.16(13) . . ?
C19 P1 C12 104.49(13) . . ?
C2 P1 Ni1 99.12(9) . . ?
C19 P1 Ni1 125.01(10) . . ?
C12 P1 Ni1 116.20(9) . . ?
C32A P2 C34A 105.5(5) . . ?
C34 P2 C32 103.6(4) . . ?
C34 P2 C33 102.2(4) . . ?
C32 P2 C33 101.0(4) . . ?
C32A P2 C33A 101.4(4) . . ?
C34A P2 C33A 97.4(5) . . ?
C32A P2 Ni1 113.2(4) . . ?
C34 P2 Ni1 123.2(4) . . ?
C34A P2 Ni1 124.7(5) . . ?
C32 P2 Ni1 119.2(3) . . ?
C33 P2 Ni1 104.1(3) . . ?
C33A P2 Ni1 111.3(3) . . ?
C1 O1 Ni1 120.68(18) . . ?
C20 O2 C25 117.7(3) . . ?
C13 O3 C18 119.3(2) . . ?
O1 C1 C2 120.2(3) . . ?
O1 C1 C6 121.9(3) . . ?
C2 C1 C6 118.0(3) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 P1 124.9(2) . . ?
C1 C2 P1 113.0(2) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C7 122.1(3) . . ?
C5 C4 C7 120.1(3) . . ?
C6 C5 C4 123.8(3) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C8 121.3(3) . . ?
C1 C6 C8 120.7(2) . . ?
C6 C8 C9 108.4(2) . . ?
C6 C8 C10 112.8(2) . . ?
C9 C8 C10 107.4(3) . . ?
C6 C8 C11 110.3(2) . . ?
C9 C8 C11 110.7(3) . . ?
C10 C8 C11 107.1(3) . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 P1 121.8(2) . . ?
C13 C12 P1 119.3(2) . . ?
O3 C13 C14 124.1(3) . . ?
O3 C13 C12 115.4(2) . . ?
C14 C13 C12 120.4(3) . . ?
C15 C14 C13 119.3(3) . . ?
C16 C15 C14 120.6(3) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C12 120.8(3) . . ?
C24 C19 C20 118.6(3) . . ?
C24 C19 P1 123.5(2) . . ?
C20 C19 P1 117.8(2) . . ?
O2 C20 C21 124.1(3) . . ?
O2 C20 C19 115.5(3) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 119.6(3) . . ?
C21 C22 C23 121.2(3) . . ?
C22 C23 C24 118.8(3) . . ?
C19 C24 C23 121.5(3) . . ?
C31 C26 C27 117.0(3) . . ?
C31 C26 Ni1 122.9(2) . . ?
C27 C26 Ni1 119.9(2) . . ?
C26 C27 C28 120.8(3) . . ?
C29 C28 C27 121.0(3) . . ?
C28 C29 C30 118.7(3) . . ?
C29 C30 C31 120.5(3) . . ?
C26 C31 C30 121.9(3) . . ?
C35 C36 C37 116.7(4) . . ?
C38 C37 C36 116.2(4) . . ?
C37 C38 C39 114.5(4) . . ?

_refine_diff_density_max         1.339
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_Ni11Na
_database_code_depnum_ccdc_archive 'CCDC 1892764'
loop_
_audit_author_name
_audit_author_address
'Loi Do'
;University of Houston
United States of America
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H62 B F24 Na Ni O7 P2'
_chemical_formula_weight         1625.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.7805(17)
_cell_length_b                   17.3222(14)
_cell_length_c                   19.7901(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.5400(10)
_cell_angle_gamma                90
_cell_volume                     7288.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43028
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16670
_reflns_number_gt                14039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+14.2674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16670
_refine_ls_number_parameters     944
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74001(12) 0.11333(16) 0.38989(14) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.76139(13) 0.04693(17) 0.36053(15) 0.0245(6) Uani 1 1 d . . . . .
C3 C 0.72476(14) 0.01497(17) 0.30088(16) 0.0266(6) Uani 1 1 d . . . . .
H3 H 0.739666 -0.029921 0.281994 0.032 Uiso 1 1 calc R U . . .
C4 C 0.66685(14) 0.04602(17) 0.26740(15) 0.0270(6) Uani 1 1 d . . . . .
C5 C 0.64787(13) 0.11466(17) 0.29370(15) 0.0242(5) Uani 1 1 d . . . . .
H5 H 0.610105 0.139125 0.270529 0.029 Uiso 1 1 calc R U . . .
C6 C 0.68392(12) 0.14772(16) 0.35380(14) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.62674(18) 0.0059(2) 0.20532(18) 0.0388(8) Uani 1 1 d . . . . .
H7A H 0.605548 0.044675 0.172250 0.058 Uiso 1 1 calc R U . . .
H7B H 0.595207 -0.026257 0.220386 0.058 Uiso 1 1 calc R U . . .
H7C H 0.653467 -0.026567 0.183105 0.058 Uiso 1 1 calc R U . . .
C8 C 0.82496(14) 0.01405(18) 0.39281(16) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.825387 -0.001420 0.441069 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.832221 -0.032842 0.367025 0.034 Uiso 1 1 calc R U . . .
C9 C 0.87632(17) 0.0984(2) 0.32593(18) 0.0400(8) Uani 1 1 d . . . . .
H9A H 0.834706 0.120412 0.304464 0.048 Uiso 1 1 calc R U . . .
H9AB H 0.885953 0.056747 0.295590 0.048 Uiso 1 1 calc R U . . .
C10 C 0.92565(17) 0.1598(3) 0.33413(19) 0.0435(9) Uani 1 1 d . . . . .
H10A H 0.967348 0.137947 0.355521 0.052 Uiso 1 1 calc R U . . .
H10B H 0.927692 0.181564 0.288421 0.052 Uiso 1 1 calc R U . . .
C11 C 0.94962(18) 0.2840(2) 0.3853(2) 0.0493(10) Uani 1 1 d . . . . .
H11A H 0.935122 0.321038 0.347058 0.059 Uiso 1 1 calc R U . . .
H11B H 0.993062 0.267876 0.384391 0.059 Uiso 1 1 calc R U . . .
C12 C 0.94796(19) 0.3209(2) 0.4537(2) 0.0499(10) Uani 1 1 d . . . . .
H12A H 0.979997 0.362340 0.463301 0.060 Uiso 1 1 calc R U . . .
H12B H 0.906225 0.344965 0.450762 0.060 Uiso 1 1 calc R U . . .
C13 C 1.02190(15) 0.2361(2) 0.5247(2) 0.0380(7) Uani 1 1 d . . . . .
H13A H 1.052030 0.275816 0.547571 0.046 Uiso 1 1 calc R U . . .
H13B H 1.034066 0.220190 0.481345 0.046 Uiso 1 1 calc R U . . .
C14 C 1.02352(14) 0.1685(2) 0.57107(18) 0.0357(7) Uani 1 1 d . . . . .
H14A H 1.066146 0.145455 0.581472 0.043 Uiso 1 1 calc R U . . .
H14B H 1.013124 0.184738 0.615215 0.043 Uiso 1 1 calc R U . . .
C15 C 0.98390(17) 0.0405(2) 0.57193(19) 0.0378(7) Uani 1 1 d . . . . .
H15A H 0.951646 0.005217 0.546908 0.057 Uiso 1 1 calc R U . . .
H15B H 0.977923 0.047746 0.619192 0.057 Uiso 1 1 calc R U . . .
H15C H 1.025664 0.018529 0.573551 0.057 Uiso 1 1 calc R U . . .
C16 C 0.58822(13) 0.26017(17) 0.35836(16) 0.0241(5) Uani 1 1 d . . . . .
C17 C 0.57034(14) 0.31608(18) 0.30722(17) 0.0297(6) Uani 1 1 d . . . . .
H17 H 0.601693 0.344888 0.291603 0.036 Uiso 1 1 calc R U . . .
C18 C 0.50679(16) 0.3303(2) 0.2786(2) 0.0405(8) Uani 1 1 d . . . . .
H18 H 0.494797 0.368218 0.243584 0.049 Uiso 1 1 calc R U . . .
C19 C 0.46167(16) 0.2881(2) 0.3022(2) 0.0476(10) Uani 1 1 d . . . . .
H19 H 0.418427 0.297741 0.283142 0.057 Uiso 1 1 calc R U . . .
C20 C 0.47823(15) 0.2322(2) 0.3529(2) 0.0432(9) Uani 1 1 d . . . . .
H20 H 0.446601 0.203820 0.368452 0.052 Uiso 1 1 calc R U . . .
C21 C 0.54159(14) 0.21773(18) 0.38098(18) 0.0307(7) Uani 1 1 d . . . . .
C22 C 0.5197(2) 0.1212(3) 0.4595(3) 0.0715(16) Uani 1 1 d . . . . .
H22A H 0.542428 0.087605 0.496406 0.107 Uiso 1 1 calc R U . . .
H22B H 0.493679 0.089657 0.423168 0.107 Uiso 1 1 calc R U . . .
H22C H 0.492857 0.156785 0.478524 0.107 Uiso 1 1 calc R U . . .
C23 C 0.71526(12) 0.30779(16) 0.35724(15) 0.0227(5) Uani 1 1 d . . . . .
C24 C 0.75264(14) 0.28554(19) 0.31163(16) 0.0298(6) Uani 1 1 d . . . . .
H24 H 0.751912 0.233403 0.296585 0.036 Uiso 1 1 calc R U . . .
C25 C 0.79110(16) 0.3389(2) 0.28777(19) 0.0409(8) Uani 1 1 d . . . . .
H25 H 0.816167 0.323286 0.256424 0.049 Uiso 1 1 calc R U . . .
C26 C 0.79234(17) 0.4141(2) 0.3101(2) 0.0467(10) Uani 1 1 d . . . . .
H26 H 0.818795 0.450257 0.294166 0.056 Uiso 1 1 calc R U . . .
C27 C 0.75595(17) 0.4382(2) 0.3551(2) 0.0407(8) Uani 1 1 d . . . . .
H27 H 0.757005 0.490528 0.369584 0.049 Uiso 1 1 calc R U . . .
C28 C 0.71748(14) 0.38487(18) 0.37934(16) 0.0286(6) Uani 1 1 d . . . . .
C29 C 0.6782(2) 0.4808(2) 0.4455(3) 0.0513(10) Uani 1 1 d . . . . .
H29A H 0.650192 0.485686 0.477877 0.077 Uiso 1 1 calc R U . . .
H29B H 0.662492 0.512987 0.404701 0.077 Uiso 1 1 calc R U . . .
H29C H 0.720623 0.497707 0.468191 0.077 Uiso 1 1 calc R U . . .
C30 C 0.79544(14) 0.19235(18) 0.57746(15) 0.0262(6) Uani 1 1 d . . . . .
C31 C 0.84469(15) 0.2427(2) 0.60370(16) 0.0320(7) Uani 1 1 d . . . . .
H31 H 0.842740 0.294355 0.587359 0.038 Uiso 1 1 calc R U . . .
C32 C 0.89735(16) 0.2185(2) 0.65394(18) 0.0393(8) Uani 1 1 d . . . . .
H32 H 0.930261 0.254050 0.671203 0.047 Uiso 1 1 calc R U . . .
C33 C 0.90140(15) 0.1439(2) 0.67815(17) 0.0400(8) Uani 1 1 d . . . . .
H33 H 0.936791 0.127908 0.712341 0.048 Uiso 1 1 calc R U . . .
C34 C 0.85318(16) 0.0918(2) 0.65216(17) 0.0368(7) Uani 1 1 d . . . . .
H34 H 0.855742 0.040044 0.668302 0.044 Uiso 1 1 calc R U . . .
C35 C 0.80146(15) 0.11603(19) 0.60264(16) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.769054 0.079953 0.585148 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7247(2) 0.3531(3) 0.6179(3) 0.0664(15) Uani 1 1 d . . . . .
H36A H 0.735215 0.392727 0.586902 0.100 Uiso 1 1 calc R U . . .
H36B H 0.763429 0.332911 0.647303 0.100 Uiso 1 1 calc R U . . .
H36C H 0.698319 0.375863 0.647007 0.100 Uiso 1 1 calc R U . . .
C37 C 0.6612(2) 0.2104(3) 0.6312(2) 0.0615(13) Uani 1 1 d . . . . .
H37A H 0.632321 0.170591 0.607766 0.092 Uiso 1 1 calc R U . . .
H37B H 0.640761 0.240083 0.662291 0.092 Uiso 1 1 calc R U . . .
H37C H 0.699336 0.185925 0.658067 0.092 Uiso 1 1 calc R U . . .
C38 C 0.60624(16) 0.3196(2) 0.53124(19) 0.0391(8) Uani 1 1 d . . . . .
H38A H 0.575114 0.279286 0.514235 0.059 Uiso 1 1 calc R U . . .
H38B H 0.610031 0.353792 0.492930 0.059 Uiso 1 1 calc R U . . .
H38C H 0.592736 0.349556 0.567412 0.059 Uiso 1 1 calc R U . . .
C39 C 0.24931(13) 0.21223(16) 0.60849(14) 0.0207(5) Uani 1 1 d . . . . .
C40 C 0.30196(14) 0.16261(17) 0.61735(15) 0.0246(6) Uani 1 1 d . . . . .
H40 H 0.331787 0.163199 0.660223 0.030 Uiso 1 1 calc R U . . .
C41 C 0.31153(15) 0.11314(17) 0.56564(17) 0.0294(6) Uani 1 1 d . . . . .
C42 C 0.26831(16) 0.10811(18) 0.50320(17) 0.0307(7) Uani 1 1 d . . . . .
H42 H 0.275221 0.074417 0.467704 0.037 Uiso 1 1 calc R U . . .
C43 C 0.21478(15) 0.15339(18) 0.49377(15) 0.0276(6) Uani 1 1 d . . . . .
C44 C 0.20539(13) 0.20442(16) 0.54569(14) 0.0224(5) Uani 1 1 d . . . . .
H44 H 0.168094 0.234586 0.537997 0.027 Uiso 1 1 calc R U . . .
C45 C 0.16599(17) 0.1487(2) 0.42758(17) 0.0370(7) Uani 1 1 d . . . . .
C46 C 0.37100(18) 0.0668(2) 0.5745(2) 0.0399(8) Uani 1 1 d . . . . .
C47 C 0.30724(13) 0.32866(16) 0.68874(14) 0.0224(5) Uani 1 1 d . . . . .
C48 C 0.35604(13) 0.32716(19) 0.65286(16) 0.0290(6) Uani 1 1 d . . . . .
H48 H 0.352899 0.293032 0.614680 0.035 Uiso 1 1 calc R U . . .
C49 C 0.40900(16) 0.3740(3) 0.67126(19) 0.0430(9) Uani 1 1 d . . . . .
C50 C 0.41447(19) 0.4260(2) 0.7259(2) 0.0488(10) Uani 1 1 d . . . . .
H50 H 0.450672 0.457782 0.738859 0.059 Uiso 1 1 calc R U . . .
C51 C 0.36649(18) 0.4304(2) 0.76040(19) 0.0408(8) Uani 1 1 d . . . . .
C52 C 0.31352(15) 0.38303(17) 0.74254(16) 0.0289(6) Uani 1 1 d . . . . .
H52 H 0.280950 0.387679 0.767369 0.035 Uiso 1 1 calc R U . . .
C53 C 0.46016(18) 0.3693(4) 0.6323(2) 0.0639(15) Uani 1 1 d . . . . .
C54 C 0.3694(2) 0.4857(2) 0.8189(2) 0.0580(12) Uani 1 1 d D . . . .
C55 C 0.23641(13) 0.22260(15) 0.73790(14) 0.0201(5) Uani 1 1 d . . . . .
C56 C 0.27993(13) 0.21924(16) 0.80130(14) 0.0211(5) Uani 1 1 d . . . . .
H56 H 0.317810 0.248051 0.806915 0.025 Uiso 1 1 calc R U . . .
C57 C 0.26930(13) 0.17462(17) 0.85678(14) 0.0243(6) Uani 1 1 d . . . . .
C58 C 0.21435(14) 0.13273(17) 0.85122(14) 0.0256(6) Uani 1 1 d . . . . .
H58 H 0.207013 0.102780 0.888900 0.031 Uiso 1 1 calc R U . . .
C59 C 0.16996(14) 0.13570(17) 0.78862(14) 0.0247(6) Uani 1 1 d . . . . .
C60 C 0.18139(13) 0.17857(16) 0.73336(14) 0.0220(5) Uani 1 1 d . . . . .
H60 H 0.150959 0.178157 0.690939 0.026 Uiso 1 1 calc R U . . .
C61 C 0.31827(14) 0.17349(19) 0.92357(15) 0.0291(6) Uani 1 1 d . . . . .
C62 C 0.10797(16) 0.09588(19) 0.78304(16) 0.0309(6) Uani 1 1 d . . . . .
C63 C 0.18401(12) 0.33281(16) 0.64794(14) 0.0201(5) Uani 1 1 d . . . . .
C64 C 0.14048(13) 0.34829(17) 0.68923(14) 0.0236(5) Uani 1 1 d . . . . .
H64 H 0.145270 0.323116 0.732714 0.028 Uiso 1 1 calc R U . . .
C65 C 0.09057(13) 0.39933(19) 0.66849(15) 0.0271(6) Uani 1 1 d . . . . .
C66 C 0.08126(13) 0.43744(18) 0.60555(15) 0.0271(6) Uani 1 1 d . . . . .
H66 H 0.046784 0.471615 0.591208 0.033 Uiso 1 1 calc R U . . .
C67 C 0.12405(13) 0.42393(17) 0.56423(15) 0.0244(5) Uani 1 1 d . . . . .
C68 C 0.17447(13) 0.37383(16) 0.58530(14) 0.0209(5) Uani 1 1 d . . . . .
H68 H 0.203526 0.367097 0.556249 0.025 Uiso 1 1 calc R U . . .
C69 C 0.04391(15) 0.4129(2) 0.71313(16) 0.0380(8) Uani 1 1 d D . . . .
C70 C 0.11400(15) 0.4591(2) 0.49377(16) 0.0326(7) Uani 1 1 d . . . . .
Ni1 Ni 0.72914(2) 0.21425(2) 0.49894(2) 0.02031(11) Uani 1 1 d . . . . .
O1 O 0.77219(9) 0.14422(12) 0.44858(10) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.87530(10) 0.06806(13) 0.39290(11) 0.0293(4) Uani 1 1 d . . . . .
O3 O 0.90897(11) 0.21822(15) 0.37728(13) 0.0361(5) Uani 1 1 d . . . . .
O4 O 0.97874(10) 0.11309(14) 0.53722(12) 0.0325(5) Uani 1 1 d . . . . .
O5 O 0.95953(11) 0.26712(15) 0.50931(14) 0.0375(5) Uani 1 1 d . . . . .
O6 O 0.56389(11) 0.16440(14) 0.43080(14) 0.0379(5) Uani 1 1 d . . . . .
O7 O 0.68021(11) 0.40202(13) 0.42470(13) 0.0347(5) Uani 1 1 d . . . . .
F1 F 0.40213(11) 0.06026(16) 0.64038(13) 0.0550(6) Uani 1 1 d . . . . .
F2 F 0.41056(12) 0.09746(16) 0.53938(16) 0.0638(8) Uani 1 1 d . . . . .
F3 F 0.36066(13) -0.00510(14) 0.55076(17) 0.0644(7) Uani 1 1 d . . . . .
F4 F 0.18736(14) 0.1187(2) 0.37560(14) 0.0815(10) Uani 1 1 d . . . . .
F5 F 0.11637(13) 0.10685(18) 0.43404(14) 0.0693(8) Uani 1 1 d . . . . .
F6 F 0.14166(15) 0.21734(15) 0.40539(13) 0.0638(8) Uani 1 1 d . . . . .
F7 F 0.44499(15) 0.3287(3) 0.57482(19) 0.0999(8) Uani 1 1 d . . . . .
F8 F 0.51306(14) 0.3418(3) 0.66890(19) 0.0999(8) Uani 1 1 d . . . . .
F9 F 0.47599(14) 0.4392(3) 0.61115(19) 0.0999(8) Uani 1 1 d . . . . .
F10 F 0.3780(3) 0.4468(4) 0.8815(4) 0.0712(7) Uani 0.606(5) 1 d D . P A 1
F11 F 0.3113(2) 0.5215(3) 0.8211(3) 0.0712(7) Uani 0.606(5) 1 d D . P A 1
F12 F 0.4112(3) 0.5399(3) 0.8298(3) 0.0712(7) Uani 0.606(5) 1 d D . P A 1
F10B F 0.3401(4) 0.5466(4) 0.7965(4) 0.0712(7) Uani 0.394(5) 1 d D . P A 2
F11B F 0.4350(3) 0.5103(5) 0.8363(4) 0.0712(7) Uani 0.394(5) 1 d D . P A 2
F12B F 0.3623(4) 0.4545(6) 0.8748(5) 0.0712(7) Uani 0.394(5) 1 d D . P A 2
F13 F 0.3368(3) 0.2470(3) 0.9448(3) 0.0414(5) Uani 0.528(7) 1 d D . P B 1
F14 F 0.3713(2) 0.1382(4) 0.9167(2) 0.0414(5) Uani 0.528(7) 1 d D . P B 1
F15 F 0.2983(3) 0.1423(3) 0.9762(3) 0.0414(5) Uani 0.528(7) 1 d D . P B 1
F13B F 0.3530(3) 0.2374(4) 0.9356(3) 0.0414(5) Uani 0.472(7) 1 d D . P B 2
F14B F 0.3576(3) 0.1136(4) 0.9274(3) 0.0414(5) Uani 0.472(7) 1 d D . P B 2
F15B F 0.2904(3) 0.1663(4) 0.9792(3) 0.0414(5) Uani 0.472(7) 1 d D . P B 2
F16 F 0.11300(10) 0.02858(12) 0.81730(10) 0.0389(5) Uani 1 1 d . . . . .
F17 F 0.06622(10) 0.13935(14) 0.80694(13) 0.0466(5) Uani 1 1 d . . . . .
F18 F 0.07993(10) 0.07963(14) 0.71688(10) 0.0440(5) Uani 1 1 d . . . . .
F19 F 0.06448(18) 0.3955(3) 0.7785(2) 0.0545(6) Uani 0.596(4) 1 d D . P C 1
F20 F 0.03367(19) 0.4945(3) 0.7184(2) 0.0545(6) Uani 0.596(4) 1 d D . P C 1
F21 F -0.0123(3) 0.3900(4) 0.6882(3) 0.0545(6) Uani 0.596(4) 1 d D . P C 1
F19B F 0.0441(3) 0.3490(4) 0.7590(3) 0.0545(6) Uani 0.404(4) 1 d D . P C 2
F20B F 0.0516(3) 0.4717(4) 0.7501(3) 0.0545(6) Uani 0.404(4) 1 d D . P C 2
F21B F -0.0157(4) 0.4067(5) 0.6750(4) 0.0545(6) Uani 0.404(4) 1 d D . P C 2
F22 F 0.06652(14) 0.5070(2) 0.47931(14) 0.0759(10) Uani 1 1 d . . . . .
F23 F 0.09880(16) 0.40336(18) 0.44454(12) 0.0695(8) Uani 1 1 d . . . . .
F24 F 0.16476(11) 0.48956(17) 0.47914(13) 0.0600(7) Uani 1 1 d . . . . .
Na1 Na 0.87955(5) 0.16482(7) 0.47973(6) 0.0269(3) Uani 1 1 d . . . . .
P1 P 0.66996(3) 0.23698(4) 0.39450(4) 0.01856(15) Uani 1 1 d . . . . .
P2 P 0.68216(4) 0.27501(5) 0.56682(4) 0.03214(19) Uani 1 1 d . . . . .
B1 B 0.24423(14) 0.27373(18) 0.67047(15) 0.0195(5) 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
C1 O1 1.332(3) . ?
C1 C6 1.407(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.388(4) . ?
C2 C8 1.505(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.396(4) . ?
C4 C7 1.513(4) . ?
C5 C6 1.398(4) . ?
C6 P1 1.800(3) . ?
C8 O2 1.441(4) . ?
C9 O2 1.430(4) . ?
C9 C10 1.495(5) . ?
C10 O3 1.421(5) . ?
C11 O3 1.430(4) . ?
C11 C12 1.506(7) . ?
C12 O5 1.422(5) . ?
C13 O5 1.431(4) . ?
C13 C14 1.484(5) . ?
C14 O4 1.427(4) . ?
C15 O4 1.426(4) . ?
C16 C17 1.394(4) . ?
C16 C21 1.404(4) . ?
C16 P1 1.814(3) . ?
C17 C18 1.399(4) . ?
C18 C19 1.384(6) . ?
C19 C20 1.386(6) . ?
C20 C21 1.394(4) . ?
C21 O6 1.361(4) . ?
C22 O6 1.429(4) . ?
C23 C24 1.395(4) . ?
C23 C28 1.402(4) . ?
C23 P1 1.827(3) . ?
C24 C25 1.396(4) . ?
C25 C26 1.374(6) . ?
C26 C27 1.379(6) . ?
C27 C28 1.400(4) . ?
C28 O7 1.367(4) . ?
C29 O7 1.428(4) . ?
C30 C31 1.392(4) . ?
C30 C35 1.409(5) . ?
C30 Ni1 1.916(3) . ?
C30 Na1 2.977(3) . ?
C31 C32 1.408(5) . ?
C31 Na1 3.037(3) . ?
C32 C33 1.375(6) . ?
C33 C34 1.395(5) . ?
C34 C35 1.388(4) . ?
C36 P2 1.818(4) . ?
C37 P2 1.826(4) . ?
C38 P2 1.822(3) . ?
C39 C44 1.401(4) . ?
C39 C40 1.413(4) . ?
C39 B1 1.646(4) . ?
C40 C41 1.385(4) . ?
C41 C42 1.384(5) . ?
C41 C46 1.502(4) . ?
C42 C43 1.384(5) . ?
C43 C44 1.404(4) . ?
C43 C45 1.499(5) . ?
C45 F4 1.324(4) . ?
C45 F5 1.330(4) . ?
C45 F6 1.336(5) . ?
C46 F2 1.330(4) . ?
C46 F3 1.332(5) . ?
C46 F1 1.337(5) . ?
C47 C48 1.401(4) . ?
C47 C52 1.406(4) . ?
C47 B1 1.644(4) . ?
C48 C49 1.393(4) . ?
C49 C50 1.392(6) . ?
C49 C53 1.489(6) . ?
C50 C51 1.370(6) . ?
C51 C52 1.397(4) . ?
C51 C54 1.493(6) . ?
C53 F8 1.310(6) . ?
C53 F7 1.317(6) . ?
C53 F9 1.350(7) . ?
C54 F10B 1.263(8) . ?
C54 F12B 1.272(9) . ?
C54 F12 1.292(6) . ?
C54 F10 1.387(7) . ?
C54 F11 1.419(7) . ?
C54 F11B 1.458(8) . ?
C55 C56 1.400(4) . ?
C55 C60 1.407(4) . ?
C55 B1 1.641(4) . ?
C56 C57 1.402(4) . ?
C57 C58 1.383(4) . ?
C57 C61 1.508(4) . ?
C58 C59 1.397(4) . ?
C59 C60 1.389(4) . ?
C59 C62 1.499(4) . ?
C61 F15 1.327(6) . ?
C61 F13B 1.332(7) . ?
C61 F14B 1.337(6) . ?
C61 F14 1.339(6) . ?
C61 F15B 1.374(6) . ?
C61 F13 1.374(6) . ?
C62 F16 1.341(4) . ?
C62 F17 1.343(4) . ?
C62 F18 1.349(4) . ?
C63 C68 1.405(4) . ?
C63 C64 1.405(4) . ?
C63 B1 1.647(4) . ?
C64 C65 1.392(4) . ?
C65 C66 1.385(4) . ?
C65 C69 1.503(4) . ?
C66 C67 1.387(4) . ?
C67 C68 1.391(4) . ?
C67 C70 1.494(4) . ?
C69 F20B 1.244(7) . ?
C69 F21 1.280(6) . ?
C69 F19 1.309(5) . ?
C69 F21B 1.358(8) . ?
C69 F19B 1.432(7) . ?
C69 F20 1.438(6) . ?
C70 F22 1.308(4) . ?
C70 F24 1.313(4) . ?
C70 F23 1.360(4) . ?
Ni1 O1 1.9364(19) . ?
Ni1 P2 2.1346(8) . ?
Ni1 P1 2.2207(8) . ?
Ni1 Na1 3.4859(12) . ?
O1 Na1 2.313(2) . ?
O2 Na1 2.388(3) . ?
O3 Na1 2.437(3) . ?
O4 Na1 2.387(2) . ?
O5 Na1 2.465(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
O1 C1 C6 120.5(2) . . ?
O1 C1 C2 121.9(2) . . ?
C6 C1 C2 117.6(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C8 121.1(3) . . ?
C1 C2 C8 119.3(3) . . ?
C2 C3 C4 122.8(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C7 121.9(3) . . ?
C3 C4 C7 120.7(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 P1 127.9(2) . . ?
C1 C6 P1 110.4(2) . . ?
O2 C8 C2 112.6(2) . . ?
O2 C9 C10 108.4(3) . . ?
O3 C10 C9 107.5(3) . . ?
O3 C11 C12 107.6(3) . . ?
O5 C12 C11 112.5(3) . . ?
O5 C13 C14 108.8(3) . . ?
O4 C14 C13 108.6(3) . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 P1 122.4(2) . . ?
C21 C16 P1 118.3(2) . . ?
C16 C17 C18 120.8(3) . . ?
C19 C18 C17 118.9(3) . . ?
C18 C19 C20 121.4(3) . . ?
C19 C20 C21 119.6(3) . . ?
O6 C21 C20 125.3(3) . . ?
O6 C21 C16 114.7(3) . . ?
C20 C21 C16 120.1(3) . . ?
C24 C23 C28 118.6(3) . . ?
C24 C23 P1 121.2(2) . . ?
C28 C23 P1 119.9(2) . . ?
C23 C24 C25 120.9(3) . . ?
C26 C25 C24 119.3(4) . . ?
C25 C26 C27 121.4(3) . . ?
C26 C27 C28 119.5(3) . . ?
O7 C28 C27 124.5(3) . . ?
O7 C28 C23 115.2(3) . . ?
C27 C28 C23 120.3(3) . . ?
C31 C30 C35 116.8(3) . . ?
C31 C30 Ni1 124.2(2) . . ?
C35 C30 Ni1 117.9(2) . . ?
C31 C30 Na1 79.02(17) . . ?
C35 C30 Na1 93.23(18) . . ?
Ni1 C30 Na1 88.08(10) . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 Na1 74.24(17) . . ?
C32 C31 Na1 97.5(2) . . ?
C33 C32 C31 120.4(3) . . ?
C32 C33 C34 119.6(3) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C30 122.1(3) . . ?
C44 C39 C40 115.5(3) . . ?
C44 C39 B1 125.5(2) . . ?
C40 C39 B1 119.0(2) . . ?
C41 C40 C39 122.2(3) . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 C46 118.2(3) . . ?
C40 C41 C46 120.6(3) . . ?
C43 C42 C41 118.3(3) . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 C45 120.3(3) . . ?
C44 C43 C45 119.0(3) . . ?
C39 C44 C43 122.0(3) . . ?
F4 C45 F5 106.9(3) . . ?
F4 C45 F6 106.0(3) . . ?
F5 C45 F6 104.1(3) . . ?
F4 C45 C43 113.5(3) . . ?
F5 C45 C43 112.4(3) . . ?
F6 C45 C43 113.2(3) . . ?
F2 C46 F3 105.6(3) . . ?
F2 C46 F1 107.1(3) . . ?
F3 C46 F1 106.0(3) . . ?
F2 C46 C41 111.4(3) . . ?
F3 C46 C41 112.5(3) . . ?
F1 C46 C41 113.6(3) . . ?
C48 C47 C52 115.9(3) . . ?
C48 C47 B1 124.5(3) . . ?
C52 C47 B1 119.6(2) . . ?
C49 C48 C47 122.2(3) . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 C53 119.4(3) . . ?
C48 C49 C53 120.2(4) . . ?
C51 C50 C49 118.5(3) . . ?
C50 C51 C52 121.3(4) . . ?
C50 C51 C54 120.9(3) . . ?
C52 C51 C54 117.8(4) . . ?
C51 C52 C47 121.6(3) . . ?
F8 C53 F7 108.0(5) . . ?
F8 C53 F9 104.1(3) . . ?
F7 C53 F9 104.2(4) . . ?
F8 C53 C49 113.6(3) . . ?
F7 C53 C49 113.6(3) . . ?
F9 C53 C49 112.4(5) . . ?
F10B C54 F12B 120.8(7) . . ?
F12 C54 F10 104.4(4) . . ?
F12 C54 F11 106.1(4) . . ?
F10 C54 F11 97.6(5) . . ?
F10B C54 F11B 103.5(5) . . ?
F12B C54 F11B 102.5(6) . . ?
F10B C54 C51 109.4(4) . . ?
F12B C54 C51 114.1(6) . . ?
F12 C54 C51 120.4(5) . . ?
F10 C54 C51 110.8(4) . . ?
F11 C54 C51 114.6(3) . . ?
F11B C54 C51 104.2(5) . . ?
C56 C55 C60 115.9(2) . . ?
C56 C55 B1 125.6(2) . . ?
C60 C55 B1 118.6(2) . . ?
C55 C56 C57 122.0(3) . . ?
C58 C57 C56 120.9(3) . . ?
C58 C57 C61 119.9(3) . . ?
C56 C57 C61 119.2(3) . . ?
C57 C58 C59 118.1(3) . . ?
C60 C59 C58 120.7(3) . . ?
C60 C59 C62 120.1(3) . . ?
C58 C59 C62 119.2(3) . . ?
C59 C60 C55 122.4(3) . . ?
F13B C61 F14B 107.6(4) . . ?
F15 C61 F14 109.3(3) . . ?
F13B C61 F15B 105.3(4) . . ?
F14B C61 F15B 105.9(4) . . ?
F15 C61 F13 105.2(3) . . ?
F14 C61 F13 104.5(3) . . ?
F15 C61 C57 113.8(3) . . ?
F13B C61 C57 114.3(3) . . ?
F14B C61 C57 112.5(3) . . ?
F14 C61 C57 112.3(3) . . ?
F15B C61 C57 110.6(3) . . ?
F13 C61 C57 111.2(3) . . ?
F16 C62 F17 107.2(3) . . ?
F16 C62 F18 106.2(3) . . ?
F17 C62 F18 105.1(3) . . ?
F16 C62 C59 112.9(3) . . ?
F17 C62 C59 112.6(3) . . ?
F18 C62 C59 112.2(2) . . ?
C68 C63 C64 115.3(2) . . ?
C68 C63 B1 120.6(2) . . ?
C64 C63 B1 124.0(2) . . ?
C65 C64 C63 122.1(3) . . ?
C66 C65 C64 121.4(3) . . ?
C66 C65 C69 117.9(3) . . ?
C64 C65 C69 120.7(3) . . ?
C65 C66 C67 117.6(3) . . ?
C66 C67 C68 121.1(3) . . ?
C66 C67 C70 120.1(3) . . ?
C68 C67 C70 118.7(3) . . ?
C67 C68 C63 122.4(2) . . ?
F21 C69 F19 113.7(4) . . ?
F20B C69 F21B 112.5(5) . . ?
F20B C69 F19B 106.2(4) . . ?
F21B C69 F19B 99.3(5) . . ?
F21 C69 F20 100.5(4) . . ?
F19 C69 F20 100.4(3) . . ?
F20B C69 C65 116.9(4) . . ?
F21 C69 C65 115.9(4) . . ?
F19 C69 C65 114.5(3) . . ?
F21B C69 C65 110.4(4) . . ?
F19B C69 C65 110.1(3) . . ?
F20 C69 C65 109.4(3) . . ?
F22 C70 F24 111.1(3) . . ?
F22 C70 F23 103.6(3) . . ?
F24 C70 F23 102.3(3) . . ?
F22 C70 C67 114.3(3) . . ?
F24 C70 C67 114.2(3) . . ?
F23 C70 C67 110.0(3) . . ?
C30 Ni1 O1 85.95(10) . . ?
C30 Ni1 P2 88.11(9) . . ?
O1 Ni1 P2 169.94(7) . . ?
C30 Ni1 P1 166.68(9) . . ?
O1 Ni1 P1 83.12(6) . . ?
P2 Ni1 P1 103.75(3) . . ?
C30 Ni1 Na1 58.61(8) . . ?
O1 Ni1 Na1 38.59(6) . . ?
P2 Ni1 Na1 141.26(3) . . ?
P1 Ni1 Na1 108.14(3) . . ?
C1 O1 Ni1 118.59(16) . . ?
C1 O1 Na1 127.21(16) . . ?
Ni1 O1 Na1 109.92(9) . . ?
C9 O2 C8 113.7(2) . . ?
C9 O2 Na1 113.8(2) . . ?
C8 O2 Na1 111.55(17) . . ?
C10 O3 C11 113.6(3) . . ?
C10 O3 Na1 112.2(2) . . ?
C11 O3 Na1 118.6(2) . . ?
C15 O4 C14 113.1(3) . . ?
C15 O4 Na1 121.96(19) . . ?
C14 O4 Na1 115.3(2) . . ?
C12 O5 C13 114.3(3) . . ?
C12 O5 Na1 106.9(2) . . ?
C13 O5 Na1 111.7(2) . . ?
C21 O6 C22 118.5(3) . . ?
C28 O7 C29 117.1(3) . . ?
O1 Na1 O4 145.80(10) . . ?
O1 Na1 O2 79.68(8) . . ?
O4 Na1 O2 88.24(8) . . ?
O1 Na1 O3 105.67(9) . . ?
O4 Na1 O3 99.49(9) . . ?
O2 Na1 O3 69.14(9) . . ?
O1 Na1 O5 142.73(9) . . ?
O4 Na1 O5 68.71(9) . . ?
O2 Na1 O5 126.20(9) . . ?
O3 Na1 O5 67.96(9) . . ?
O1 Na1 C30 57.91(8) . . ?
O4 Na1 C30 111.80(9) . . ?
O2 Na1 C30 130.30(9) . . ?
O3 Na1 C30 142.15(10) . . ?
O5 Na1 C30 103.50(9) . . ?
O1 Na1 C31 82.42(8) . . ?
O4 Na1 C31 98.09(9) . . ?
O2 Na1 C31 156.29(10) . . ?
O3 Na1 C31 131.34(10) . . ?
O5 Na1 C31 77.10(9) . . ?
C30 Na1 C31 26.74(9) . . ?
O1 Na1 Ni1 31.48(5) . . ?
O4 Na1 Ni1 144.59(7) . . ?
O2 Na1 Ni1 111.12(6) . . ?
O3 Na1 Ni1 114.87(7) . . ?
O5 Na1 Ni1 115.47(7) . . ?
C30 Na1 Ni1 33.32(6) . . ?
C31 Na1 Ni1 52.92(6) . . ?
C6 P1 C16 105.11(13) . . ?
C6 P1 C23 103.75(13) . . ?
C16 P1 C23 105.19(13) . . ?
C6 P1 Ni1 98.27(9) . . ?
C16 P1 Ni1 136.71(10) . . ?
C23 P1 Ni1 103.86(9) . . ?
C36 P2 C38 102.1(2) . . ?
C36 P2 C37 104.0(3) . . ?
C38 P2 C37 100.71(19) . . ?
C36 P2 Ni1 117.46(16) . . ?
C38 P2 Ni1 118.97(12) . . ?
C37 P2 Ni1 111.31(16) . . ?
C55 B1 C47 111.3(2) . . ?
C55 B1 C39 107.0(2) . . ?
C47 B1 C39 110.5(2) . . ?
C55 B1 C63 109.8(2) . . ?
C47 B1 C63 106.1(2) . . ?
C39 B1 C63 112.3(2) . . ?

_refine_diff_density_max         1.893
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.102


