# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1956107'
loop_
_audit_author_name
_audit_author_address
'Toni Grell'
;University of Leipzig, Institute of Inorganic Chemistry
Germany
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2020-06-04 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          'not measured'
_chemical_formula_moiety         'C28 H42 N4 Ni O8 P4, 2(B F4), C H4 O'
_chemical_formula_sum            'C29 H46 B2 F8 N4 Ni O9 P4'
_chemical_formula_weight         950.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.9718(3)
_cell_length_b                   14.0281(4)
_cell_length_c                   17.3940(6)
_cell_angle_alpha                81.344(3)
_cell_angle_beta                 82.327(3)
_cell_angle_gamma                74.196(3)
_cell_volume                     2072.54(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13386
_cell_measurement_theta_min      2.4350
_cell_measurement_theta_max      34.4330

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            41003
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.039
_diffrn_reflns_theta_max         34.937
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16682
_reflns_number_gt                12692
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0615P)²+2.0380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16682
_refine_ls_number_parameters     572
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.5564(3) 0.2434(2) 0.16480(17) 0.0378(6) Uani 1 1 d . . . . .
H1A H 0.587586 0.261585 0.109555 0.057 Uiso 1 1 calc R U . . .
H1B H 0.454918 0.228190 0.169936 0.057 Uiso 1 1 calc R U . . .
H1C H 0.634007 0.184546 0.185562 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5920(2) 0.45084(15) 0.28453(15) 0.0289(4) Uani 1 1 d . . . . .
C4 C 0.4673(3) 0.43923(19) 0.33742(17) 0.0365(5) Uani 1 1 d . . . . .
H4 H 0.418812 0.387754 0.334421 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4121(3) 0.5027(2) 0.39529(19) 0.0429(6) Uani 1 1 d . . . . .
H5 H 0.328371 0.493302 0.432684 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4802(3) 0.5792(2) 0.39772(19) 0.0433(7) Uani 1 1 d . . . . .
H6 H 0.443967 0.623447 0.436469 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6020(3) 0.59004(17) 0.34270(17) 0.0369(5) Uani 1 1 d . . . . .
H7 H 0.649315 0.642902 0.342884 0.044 Uiso 1 1 calc R U . . .
C8 C 1.0056(3) 0.46540(18) 0.40152(15) 0.0347(5) Uani 1 1 d . . . . .
H8A H 1.076722 0.422295 0.438111 0.052 Uiso 1 1 calc R U . . .
H8B H 0.918853 0.508780 0.430545 0.052 Uiso 1 1 calc R U . . .
H8C H 1.061568 0.506430 0.364348 0.052 Uiso 1 1 calc R U . . .
C9 C 1.2775(3) 0.22639(18) 0.32656(15) 0.0332(5) Uani 1 1 d . . . . .
H9A H 1.224105 0.214977 0.378715 0.050 Uiso 1 1 calc R U . . .
H9B H 1.389029 0.215298 0.330627 0.050 Uiso 1 1 calc R U . . .
H9C H 1.262295 0.180082 0.293203 0.050 Uiso 1 1 calc R U . . .
C10 C 1.0526(3) 0.48145(16) 0.21975(12) 0.0261(4) Uani 1 1 d . . . . .
C11 C 1.1905(3) 0.5006(2) 0.18356(15) 0.0384(6) Uani 1 1 d . . . . .
H11 H 1.287385 0.452543 0.188959 0.046 Uiso 1 1 calc R U . . .
C12 C 1.1815(5) 0.5951(3) 0.13783(17) 0.0545(9) Uani 1 1 d . . . . .
H12 H 1.274073 0.610598 0.112449 0.065 Uiso 1 1 calc R U . . .
C13 C 1.0425(5) 0.6632(2) 0.13020(17) 0.0504(8) Uani 1 1 d . . . . .
H13 H 1.036704 0.726095 0.099851 0.060 Uiso 1 1 calc R U . . .
C14 C 0.9122(4) 0.63937(19) 0.16682(16) 0.0447(7) Uani 1 1 d . . . . .
H14 H 0.814341 0.686439 0.161647 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7314(3) 0.24817(18) 0.44299(14) 0.0349(5) Uani 1 1 d . . . . .
H15A H 0.751181 0.307888 0.410776 0.052 Uiso 1 1 calc R U . . .
H15B H 0.740105 0.252276 0.497897 0.052 Uiso 1 1 calc R U . . .
H15C H 0.626419 0.243732 0.437213 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7357(3) 0.0087(2) 0.35628(17) 0.0421(6) Uani 1 1 d . . . . .
H16A H 0.827970 -0.031099 0.381449 0.063 Uiso 1 1 calc R U . . .
H16B H 0.700605 -0.033012 0.325857 0.063 Uiso 1 1 calc R U . . .
H16C H 0.652497 0.034174 0.396308 0.063 Uiso 1 1 calc R U . . .
C17 C 1.0665(2) 0.04843(14) 0.34627(11) 0.0222(3) Uani 1 1 d . . . . .
C18 C 1.1445(3) 0.03271(17) 0.41276(13) 0.0292(4) Uani 1 1 d . . . . .
H18 H 1.099628 0.069196 0.455625 0.035 Uiso 1 1 calc R U . . .
C19 C 1.2881(3) -0.03628(18) 0.41648(14) 0.0333(5) Uani 1 1 d . . . . .
H19 H 1.342339 -0.046486 0.461552 0.040 Uiso 1 1 calc R U . . .
C20 C 1.3519(3) -0.09015(18) 0.35434(15) 0.0329(5) Uani 1 1 d . . . . .
H20 H 1.450474 -0.137221 0.355937 0.040 Uiso 1 1 calc R U . . .
C21 C 1.2698(3) -0.07428(17) 0.29013(14) 0.0310(4) Uani 1 1 d . . . . .
H21 H 1.311035 -0.111709 0.247425 0.037 Uiso 1 1 calc R U . . .
C22 C 1.3229(3) 0.0940(2) 0.09582(17) 0.0425(7) Uani 1 1 d . . . . .
H22A H 1.285332 0.038169 0.085586 0.064 Uiso 1 1 calc R U . . .
H22B H 1.426874 0.068463 0.113954 0.064 Uiso 1 1 calc R U . . .
H22C H 1.327932 0.139827 0.047676 0.064 Uiso 1 1 calc R U . . .
C23 C 1.1014(4) 0.3569(2) 0.04833(15) 0.0484(8) Uani 1 1 d . . . . .
H23A H 1.027435 0.403580 0.080653 0.073 Uiso 1 1 calc R U . . .
H23B H 1.104411 0.386830 -0.006334 0.073 Uiso 1 1 calc R U . . .
H23C H 1.205292 0.342161 0.066187 0.073 Uiso 1 1 calc R U . . .
C24 C 0.9637(2) 0.10948(14) 0.10972(11) 0.0194(3) Uani 1 1 d . . . . .
C25 C 0.8680(2) 0.12800(15) 0.04968(11) 0.0228(3) Uani 1 1 d . . . . .
H25 H 0.852928 0.189132 0.016074 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7944(2) 0.05585(16) 0.03934(13) 0.0265(4) Uani 1 1 d . . . . .
H26 H 0.727067 0.067756 -0.000776 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8205(3) -0.03303(17) 0.08804(14) 0.0300(4) Uani 1 1 d . . . . .
H27 H 0.771451 -0.083188 0.082078 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9193(3) -0.04769(16) 0.14565(13) 0.0289(4) Uani 1 1 d . . . . .
H28 H 0.939099 -0.109364 0.178583 0.035 Uiso 1 1 calc R U . . .
B1 B 0.4623(4) 0.7738(2) 0.11092(19) 0.0415(6) Uani 1 1 d . . . . .
B2 B 0.7154(3) 0.77047(19) 0.46225(16) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.6540(2) 0.52646(14) 0.28899(13) 0.0304(4) Uani 1 1 d D . . . .
N2 N 0.9175(3) 0.55067(14) 0.21043(12) 0.0317(4) Uani 1 1 d . . . . .
N3 N 1.1321(2) -0.00638(13) 0.28744(11) 0.0250(3) Uani 1 1 d D . . . .
N4 N 0.9884(2) 0.02222(13) 0.15667(10) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.54568(18) 0.32527(14) 0.20793(13) 0.0420(5) Uani 1 1 d . . . . .
O3 O 0.94637(17) 0.40481(11) 0.35981(8) 0.0239(3) Uani 1 1 d . . . . .
O4 O 1.21514(17) 0.32675(12) 0.29321(11) 0.0300(3) Uani 1 1 d . . . . .
O5 O 0.84312(19) 0.16148(11) 0.41831(9) 0.0281(3) Uani 1 1 d . . . . .
O6 O 0.77408(18) 0.09145(11) 0.30503(9) 0.0273(3) Uani 1 1 d . . . . .
O7 O 1.21755(16) 0.14639(12) 0.15520(9) 0.0256(3) Uani 1 1 d . . . . .
O8 O 1.0533(2) 0.26603(12) 0.05491(8) 0.0276(3) Uani 1 1 d . . . . .
F1 F 0.4498(3) 0.72771(17) 0.04886(13) 0.0724(6) Uani 1 1 d . . . . .
F2 F 0.5012(3) 0.71337(19) 0.17744(14) 0.0833(7) Uani 1 1 d . . . . .
F3 F 0.3037(3) 0.8222(2) 0.12988(16) 0.0930(8) Uani 1 1 d . . . . .
F4 F 0.5355(5) 0.8433(3) 0.09110(18) 0.1476(18) Uani 1 1 d . . . . .
F5 F 0.7159(2) 0.77471(12) 0.38124(9) 0.0405(3) Uani 1 1 d . . . . .
F6 F 0.86154(19) 0.77134(15) 0.47927(10) 0.0502(4) Uani 1 1 d . . . . .
F7 F 0.6785(2) 0.68386(12) 0.49832(11) 0.0508(4) Uani 1 1 d . . . . .
F8 F 0.6074(2) 0.85241(12) 0.48845(11) 0.0482(4) Uani 1 1 d . . . . .
P1 P 0.69637(6) 0.36260(4) 0.21378(3) 0.02317(10) Uani 1 1 d D . . . .
P2 P 1.03338(5) 0.36358(4) 0.27959(3) 0.01900(9) Uani 1 1 d . . . . .
P3 P 0.88995(6) 0.15097(4) 0.32674(3) 0.01889(9) Uani 1 1 d . . . . .
P4 P 1.04027(5) 0.20477(4) 0.14105(3) 0.01791(9) Uani 1 1 d . . . . .
Ni1 Ni 0.91500(3) 0.27058(2) 0.24045(2) 0.01502(5) Uani 1 1 d . . . . .
O2 O 0.7219(3) 0.43593(16) 0.13162(13) 0.0279(6) Uani 0.756(6) 1 d . . P A 1
C2 C 0.5906(4) 0.5050(3) 0.0969(2) 0.0431(9) Uani 0.756(6) 1 d . . P A 1
H2A H 0.526979 0.467794 0.078628 0.065 Uiso 0.756(6) 1 calc R U P A 1
H2B H 0.628003 0.547338 0.052564 0.065 Uiso 0.756(6) 1 calc R U P A 1
H2C H 0.527687 0.546921 0.135854 0.065 Uiso 0.756(6) 1 calc R U P A 1
O2F O 0.6302(9) 0.4436(5) 0.1483(4) 0.0279(17) Uani 0.244(6) 1 d D . P A 2
C2F C 0.7135(15) 0.4414(9) 0.0752(7) 0.046(3) Uani 0.244(6) 1 d . . P A 2
H2F1 H 0.813893 0.455191 0.077970 0.069 Uiso 0.244(6) 1 calc R U P A 2
H2F2 H 0.654460 0.492020 0.037652 0.069 Uiso 0.244(6) 1 calc R U P A 2
H2F3 H 0.731165 0.375251 0.058352 0.069 Uiso 0.244(6) 1 calc R U P A 2
C29F C 0.114(2) 0.7230(9) 0.3126(7) 0.045(2) Uani 0.612(7) 1 d . . P B 1
H29A H 0.066176 0.793451 0.296097 0.067 Uiso 0.612(7) 1 calc R U P B 1
H29B H 0.048316 0.682036 0.302309 0.067 Uiso 0.612(7) 1 calc R U P B 1
H29C H 0.216902 0.702894 0.283292 0.067 Uiso 0.612(7) 1 calc R U P B 1
O9F O 0.1324(5) 0.7093(6) 0.3955(3) 0.121(3) Uani 0.612(7) 1 d . . P B 1
H30F H 0.077951 0.759878 0.415746 0.182 Uiso 0.612(7) 1 calc R U P B 1
C29 C 0.126(3) 0.7073(16) 0.3286(11) 0.047(4) Uani 0.388(7) 1 d . . P B 2
H29D H 0.224284 0.726760 0.322657 0.070 Uiso 0.388(7) 1 calc R U P B 2
H29E H 0.140184 0.648012 0.302164 0.070 Uiso 0.388(7) 1 calc R U P B 2
H29F H 0.094187 0.692235 0.384200 0.070 Uiso 0.388(7) 1 calc R U P B 2
O9 O 0.0084(8) 0.7875(5) 0.2945(4) 0.065(2) Uani 0.388(7) 1 d . . P B 2
H30 H -0.069206 0.766740 0.290146 0.097 Uiso 0.388(7) 1 calc R U P B 2
H31 H 0.741(3) 0.531(3) 0.259(2) 0.078 Uiso 1 1 d D U . . .
H32 H 1.080(4) -0.003(3) 0.2460(17) 0.078 Uiso 1 1 d D 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
C1 O1 1.439(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 N1 1.341(3) . ?
C3 C4 1.380(4) . ?
C3 P1 1.855(2) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 N1 1.339(3) . ?
C7 H7 0.9500 . ?
C8 O3 1.437(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O4 1.430(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.342(3) . ?
C10 C11 1.385(3) . ?
C10 P2 1.854(2) . ?
C11 C12 1.428(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.357(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.354(5) . ?
C13 H13 0.9500 . ?
C14 N2 1.349(3) . ?
C14 H14 0.9500 . ?
C15 O5 1.430(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O6 1.443(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N3 1.347(3) . ?
C17 C18 1.390(3) . ?
C17 P3 1.857(2) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 N3 1.341(3) . ?
C21 H21 0.9500 . ?
C22 O7 1.446(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O8 1.438(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N4 1.347(3) . ?
C24 C25 1.390(3) . ?
C24 P4 1.8373(18) . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 N4 1.342(3) . ?
C28 H28 0.9500 . ?
B1 F4 1.299(4) . ?
B1 F2 1.353(4) . ?
B1 F1 1.371(4) . ?
B1 F3 1.418(4) . ?
B2 F8 1.379(3) . ?
B2 F7 1.383(3) . ?
B2 F6 1.385(3) . ?
B2 F5 1.401(3) . ?
N1 H31 0.896(19) . ?
N3 H32 0.900(19) . ?
O1 P1 1.5972(17) . ?
O3 P2 1.6115(15) . ?
O4 P2 1.6092(15) . ?
O5 P3 1.6103(15) . ?
O6 P3 1.6103(15) . ?
O7 P4 1.6110(15) . ?
O8 P4 1.6180(16) . ?
P1 O2F 1.538(5) . ?
P1 O2 1.659(2) . ?
P1 Ni1 2.1007(6) . ?
P2 Ni1 2.1235(5) . ?
P3 Ni1 2.1156(5) . ?
P4 Ni1 2.1215(5) . ?
O2 C2 1.444(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O2F C2F 1.386(12) . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C29F O9F 1.451(12) . ?
C29F H29A 0.9800 . ?
C29F H29B 0.9800 . ?
C29F H29C 0.9800 . ?
O9F H30F 0.8400 . ?
C29 O9 1.43(2) . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
O9 H30 0.8400 . ?

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 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 C4 118.0(2) . . ?
N1 C3 P1 116.18(18) . . ?
C4 C3 P1 125.44(16) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 118.6(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N1 C7 C6 120.4(2) . . ?
N1 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 119.7(2) . . ?
N2 C10 P2 114.63(15) . . ?
C11 C10 P2 125.6(2) . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N2 C14 C13 121.8(3) . . ?
N2 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 118.33(19) . . ?
N3 C17 P3 116.62(15) . . ?
C18 C17 P3 124.56(16) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N3 C21 C20 120.5(2) . . ?
N3 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 120.84(17) . . ?
N4 C24 P4 114.65(14) . . ?
C25 C24 P4 123.86(15) . . ?
C24 C25 C26 119.24(19) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 118.73(19) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
N4 C28 C27 122.2(2) . . ?
N4 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
F4 B1 F2 115.5(3) . . ?
F4 B1 F1 112.9(3) . . ?
F2 B1 F1 116.2(3) . . ?
F4 B1 F3 106.9(3) . . ?
F2 B1 F3 102.8(3) . . ?
F1 B1 F3 100.3(3) . . ?
F8 B2 F7 109.9(2) . . ?
F8 B2 F6 109.0(2) . . ?
F7 B2 F6 110.0(2) . . ?
F8 B2 F5 109.6(2) . . ?
F7 B2 F5 109.2(2) . . ?
F6 B2 F5 109.1(2) . . ?
C7 N1 C3 123.2(2) . . ?
C7 N1 H31 117(3) . . ?
C3 N1 H31 119(3) . . ?
C10 N2 C14 121.6(2) . . ?
C21 N3 C17 122.73(19) . . ?
C21 N3 H32 117(3) . . ?
C17 N3 H32 120(3) . . ?
C28 N4 C24 119.69(18) . . ?
C1 O1 P1 120.54(15) . . ?
C8 O3 P2 122.87(15) . . ?
C9 O4 P2 119.21(14) . . ?
C15 O5 P3 120.49(14) . . ?
C16 O6 P3 122.37(16) . . ?
C22 O7 P4 121.99(15) . . ?
C23 O8 P4 117.35(14) . . ?
O2F P1 O1 83.5(3) . . ?
O1 P1 O2 106.73(12) . . ?
O2F P1 C3 87.7(3) . . ?
O1 P1 C3 93.01(9) . . ?
O2 P1 C3 104.00(12) . . ?
O2F P1 Ni1 137.4(3) . . ?
O1 P1 Ni1 125.63(8) . . ?
O2 P1 Ni1 108.11(9) . . ?
C3 P1 Ni1 116.86(7) . . ?
O4 P2 O3 105.28(8) . . ?
O4 P2 C10 93.66(9) . . ?
O3 P2 C10 100.77(8) . . ?
O4 P2 Ni1 122.27(6) . . ?
O3 P2 Ni1 110.99(6) . . ?
C10 P2 Ni1 120.61(7) . . ?
O5 P3 O6 104.34(9) . . ?
O5 P3 C17 92.45(8) . . ?
O6 P3 C17 101.85(9) . . ?
O5 P3 Ni1 124.30(6) . . ?
O6 P3 Ni1 112.50(6) . . ?
C17 P3 Ni1 117.73(6) . . ?
O7 P4 O8 104.17(9) . . ?
O7 P4 C24 103.26(8) . . ?
O8 P4 C24 94.94(8) . . ?
O7 P4 Ni1 112.65(6) . . ?
O8 P4 Ni1 123.51(6) . . ?
C24 P4 Ni1 115.34(6) . . ?
P1 Ni1 P3 110.75(2) . . ?
P1 Ni1 P4 110.96(2) . . ?
P3 Ni1 P4 106.18(2) . . ?
P1 Ni1 P2 106.16(2) . . ?
P3 Ni1 P2 111.63(2) . . ?
P4 Ni1 P2 111.25(2) . . ?
C2 O2 P1 120.8(2) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2F O2F P1 117.3(7) . . ?
O2F C2F H2F1 109.5 . . ?
O2F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
O2F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
O9F C29F H29A 109.5 . . ?
O9F C29F H29B 109.5 . . ?
H29A C29F H29B 109.5 . . ?
O9F C29F H29C 109.5 . . ?
H29A C29F H29C 109.5 . . ?
H29B C29F H29C 109.5 . . ?
C29F O9F H30F 109.5 . . ?
O9 C29 H29D 109.5 . . ?
O9 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
O9 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C29 O9 H30 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
N1 C3 C4 C5 -2.2(4) . . . . ?
P1 C3 C4 C5 170.8(2) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 N1 -1.0(4) . . . . ?
N2 C10 C11 C12 0.5(3) . . . . ?
P2 C10 C11 C12 178.21(18) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 N2 0.2(4) . . . . ?
N3 C17 C18 C19 1.6(3) . . . . ?
P3 C17 C18 C19 -170.17(18) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 N3 1.3(4) . . . . ?
N4 C24 C25 C26 1.4(3) . . . . ?
P4 C24 C25 C26 -168.91(15) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 N4 1.2(3) . . . . ?
C6 C7 N1 C3 0.8(4) . . . . ?
C4 C3 N1 C7 0.9(3) . . . . ?
P1 C3 N1 C7 -172.80(19) . . . . ?
C11 C10 N2 C14 -0.4(3) . . . . ?
P2 C10 N2 C14 -178.37(19) . . . . ?
C13 C14 N2 C10 0.0(4) . . . . ?
C20 C21 N3 C17 -0.7(3) . . . . ?
C18 C17 N3 C21 -0.8(3) . . . . ?
P3 C17 N3 C21 171.58(17) . . . . ?
C27 C28 N4 C24 -1.1(3) . . . . ?
C25 C24 N4 C28 -0.3(3) . . . . ?
P4 C24 N4 C28 170.87(16) . . . . ?
C1 O1 P1 O2F 99.3(3) . . . . ?
C1 O1 P1 O2 81.0(2) . . . . ?
C1 O1 P1 C3 -173.4(2) . . . . ?
C1 O1 P1 Ni1 -46.9(3) . . . . ?
N1 C3 P1 O2F -74.6(3) . . . . ?
C4 C3 P1 O2F 112.3(4) . . . . ?
N1 C3 P1 O1 -157.99(19) . . . . ?
C4 C3 P1 O1 28.9(2) . . . . ?
N1 C3 P1 O2 -49.9(2) . . . . ?
C4 C3 P1 O2 136.9(2) . . . . ?
N1 C3 P1 Ni1 69.12(19) . . . . ?
C4 C3 P1 Ni1 -104.0(2) . . . . ?
C9 O4 P2 O3 88.80(17) . . . . ?
C9 O4 P2 C10 -168.98(17) . . . . ?
C9 O4 P2 Ni1 -38.90(19) . . . . ?
C8 O3 P2 O4 42.52(19) . . . . ?
C8 O3 P2 C10 -54.34(19) . . . . ?
C8 O3 P2 Ni1 176.75(15) . . . . ?
N2 C10 P2 O4 -163.98(16) . . . . ?
C11 C10 P2 O4 18.2(2) . . . . ?
N2 C10 P2 O3 -57.66(17) . . . . ?
C11 C10 P2 O3 124.52(19) . . . . ?
N2 C10 P2 Ni1 64.76(17) . . . . ?
C11 C10 P2 Ni1 -113.05(19) . . . . ?
C15 O5 P3 O6 -92.83(19) . . . . ?
C15 O5 P3 C17 164.28(18) . . . . ?
C15 O5 P3 Ni1 37.9(2) . . . . ?
C16 O6 P3 O5 -40.8(2) . . . . ?
C16 O6 P3 C17 54.8(2) . . . . ?
C16 O6 P3 Ni1 -178.19(17) . . . . ?
N3 C17 P3 O5 163.94(16) . . . . ?
C18 C17 P3 O5 -24.2(2) . . . . ?
N3 C17 P3 O6 58.74(17) . . . . ?
C18 C17 P3 O6 -129.41(19) . . . . ?
N3 C17 P3 Ni1 -64.77(17) . . . . ?
C18 C17 P3 Ni1 107.08(18) . . . . ?
C22 O7 P4 O8 -45.2(2) . . . . ?
C22 O7 P4 C24 53.4(2) . . . . ?
C22 O7 P4 Ni1 178.52(17) . . . . ?
C23 O8 P4 O7 -78.9(2) . . . . ?
C23 O8 P4 C24 176.0(2) . . . . ?
C23 O8 P4 Ni1 51.1(2) . . . . ?
N4 C24 P4 O7 50.59(16) . . . . ?
C25 C24 P4 O7 -138.57(16) . . . . ?
N4 C24 P4 O8 156.43(15) . . . . ?
C25 C24 P4 O8 -32.73(18) . . . . ?
N4 C24 P4 Ni1 -72.73(15) . . . . ?
C25 C24 P4 Ni1 98.11(16) . . . . ?
O1 P1 O2 C2 39.9(3) . . . . ?
C3 P1 O2 C2 -57.6(3) . . . . ?
Ni1 P1 O2 C2 177.5(2) . . . . ?
O1 P1 O2F C2F -112.7(8) . . . . ?
C3 P1 O2F C2F 154.0(8) . . . . ?
Ni1 P1 O2F C2F 25.3(10) . . . . ?

_refine_diff_density_max         1.863
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
