# Supplementary Information (SI) for Energy Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_20220913_NiLH
_database_code_depnum_ccdc_archive 'CCDC 2302422'
loop_
_audit_author_name
_audit_author_address
'Hidenori Miyake'
;Nagoya Institute of Technology
Japan
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H32 B2 F8 N2 Ni P2'
_chemical_formula_moiety         'C36 H32 B2 F8 N2 Ni P2'
_chemical_formula_weight         786.92
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   24.1709(14)
_cell_length_b                   27.6475(12)
_cell_length_c                   10.3577(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6921.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15598
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216.00
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.930

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14119
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3898
_reflns_number_gt                3253
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0484
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     231
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0080P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1804 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00000

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 1.0000 0.50638(4) 0.02187(9) Uani 1.0 8 d . . .
P1 P 1.02552(2) 0.94421(2) 0.37068(5) 0.02400(13) Uani 1.0 16 d . . .
F2 F 1.17645(8) 1.02669(7) 0.75929(19) 0.0644(5) Uani 1.0 16 d . . .
F6 F 1.20963(7) 0.99432(7) 0.5748(2) 0.0653(6) Uani 1.0 16 d . . .
F10 F 1.12460(7) 0.97563(7) 0.6427(3) 0.0671(6) Uani 1.0 16 d . . .
F21 F 1.14310(8) 1.05093(7) 0.56969(19) 0.0699(6) Uani 1.0 16 d . . .
N1 N 1.00183(6) 1.05285(8) 0.63133(18) 0.0254(4) Uani 1.0 16 d . . .
C3 C 1.05681(9) 0.90208(9) 0.4864(2) 0.0295(5) Uani 1.0 16 d . . .
C4 C 0.99325(10) 0.87231(11) 0.2006(3) 0.0370(7) Uani 1.0 16 d . . .
C5 C 1.07922(8) 0.95981(9) 0.2564(3) 0.0280(5) Uani 1.0 16 d . . .
C7 C 0.97516(9) 0.90946(9) 0.2818(2) 0.0279(5) Uani 1.0 16 d . . .
C8 C 0.91877(10) 0.91922(10) 0.2939(3) 0.0368(6) Uani 1.0 16 d . . .
C9 C 0.97786(9) 1.09623(8) 0.6049(3) 0.0269(5) Uani 1.0 16 d . . .
C11 C 1.13360(9) 0.96533(11) 0.2979(3) 0.0377(6) Uani 1.0 16 d . . .
C12 C 1.06572(9) 0.96989(8) 0.1283(3) 0.0300(5) Uani 1.0 16 d . . .
C13 C 1.17391(10) 0.98018(11) 0.2112(3) 0.0417(7) Uani 1.0 16 d . . .
C14 C 1.10614(11) 0.98584(9) 0.0440(3) 0.0363(6) Uani 1.0 16 d . . .
C15 C 1.16017(11) 0.99095(10) 0.0858(3) 0.0403(7) Uani 1.0 16 d . . .
C16 C 1.03382(9) 1.04928(9) 0.7374(3) 0.0331(6) Uani 1.0 16 d . . .
C17 C 1.01862(12) 1.13170(11) 0.7920(3) 0.0461(8) Uani 1.0 16 d . . .
C19 C 0.98624(10) 1.13603(10) 0.6826(3) 0.0376(6) Uani 1.0 16 d . . .
C20 C 1.04284(12) 1.08788(11) 0.8199(3) 0.0428(6) Uani 1.0 16 d . . .
C22 C 0.88157(11) 0.89328(11) 0.2184(3) 0.0485(8) Uani 1.0 16 d . . .
C23 C 0.89955(12) 0.85790(11) 0.1360(3) 0.0498(8) Uani 1.0 16 d . . .
C24 C 0.95533(12) 0.84660(10) 0.1285(3) 0.0452(7) Uani 1.0 16 d . . .
B18 B 1.16360(11) 1.01227(11) 0.6354(3) 0.0362(6) Uani 1.0 16 d . . .
H3A H 1.0574 0.8689 0.4505 0.0353 Uiso 1.0 16 calc R . .
H3B H 1.0953 0.9119 0.5064 0.0353 Uiso 1.0 16 calc R . .
H4 H 1.0315 0.8648 0.1950 0.0444 Uiso 1.0 16 calc R . .
H8 H 0.9060 0.9431 0.3527 0.0441 Uiso 1.0 16 calc R . .
H11 H 1.1431 0.9589 0.3852 0.0453 Uiso 1.0 16 calc R . .
H12 H 1.0288 0.9658 0.0990 0.0360 Uiso 1.0 16 calc R . .
H13 H 1.2113 0.9829 0.2387 0.0500 Uiso 1.0 16 calc R . .
H14 H 1.0968 0.9933 -0.0429 0.0435 Uiso 1.0 16 calc R . .
H15 H 1.1878 1.0019 0.0276 0.0484 Uiso 1.0 16 calc R . .
H16 H 1.0509 1.0191 0.7563 0.0397 Uiso 1.0 16 calc R . .
H17 H 1.0241 1.1587 0.8473 0.0554 Uiso 1.0 16 calc R . .
H19 H 0.9699 1.1662 0.6611 0.0451 Uiso 1.0 16 calc R . .
H20 H 1.0653 1.0842 0.8945 0.0513 Uiso 1.0 16 calc R . .
H22 H 0.8431 0.9002 0.2240 0.0582 Uiso 1.0 16 calc R . .
H23 H 0.8737 0.8410 0.0838 0.0598 Uiso 1.0 16 calc R . .
H24 H 0.9674 0.8212 0.0738 0.0542 Uiso 1.0 16 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni1 P1 2.1760(6) yes . .
Ni1 P1 2.1760(6) yes . 12_775
Ni1 N1 1.952(2) yes . .
Ni1 N1 1.952(2) yes . 12_775
P1 C3 1.835(3) yes . .
P1 C5 1.809(3) yes . .
P1 C7 1.803(3) yes . .
F2 B18 1.379(4) yes . .
F6 B18 1.371(4) yes . .
F10 B18 1.386(4) yes . .
F21 B18 1.361(4) yes . .
N1 C9 1.360(3) yes . .
N1 C16 1.347(3) yes . .
C3 C9 1.487(4) yes . 12_775
C4 C7 1.398(4) yes . .
C4 C24 1.379(4) yes . .
C5 C11 1.391(3) yes . .
C5 C12 1.394(4) yes . .
C7 C8 1.395(4) yes . .
C8 C22 1.391(4) yes . .
C9 C19 1.378(4) yes . .
C11 C13 1.387(4) yes . .
C12 C14 1.383(4) yes . .
C13 C15 1.373(4) yes . .
C14 C15 1.383(4) yes . .
C16 C20 1.385(4) yes . .
C17 C19 1.382(4) yes . .
C17 C20 1.376(5) yes . .
C22 C23 1.369(5) yes . .
C23 C24 1.386(4) yes . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C4 H4 0.950 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Ni1 P1 99.53(3) yes . . 12_775
P1 Ni1 N1 162.22(5) yes . . .
P1 Ni1 N1 84.50(6) yes . . 12_775
P1 Ni1 N1 84.50(6) yes 12_775 . .
P1 Ni1 N1 162.22(5) yes 12_775 . 12_775
N1 Ni1 N1 96.96(9) yes . . 12_775
Ni1 P1 C3 98.32(8) yes . . .
Ni1 P1 C5 117.19(9) yes . . .
Ni1 P1 C7 121.06(8) yes . . .
C3 P1 C5 106.45(11) yes . . .
C3 P1 C7 105.87(11) yes . . .
C5 P1 C7 106.12(11) yes . . .
Ni1 N1 C9 121.15(15) yes . . .
Ni1 N1 C16 119.92(17) yes . . .
C9 N1 C16 118.2(2) yes . . .
P1 C3 C9 106.69(16) yes . . 12_775
C7 C4 C24 119.8(3) yes . . .
P1 C5 C11 120.16(19) yes . . .
P1 C5 C12 120.15(16) yes . . .
C11 C5 C12 119.5(2) yes . . .
P1 C7 C4 119.18(18) yes . . .
P1 C7 C8 120.71(19) yes . . .
C4 C7 C8 120.1(3) yes . . .
C7 C8 C22 118.8(3) yes . . .
N1 C9 C3 115.7(2) yes . . 12_775
N1 C9 C19 121.6(3) yes . . .
C3 C9 C19 122.7(3) yes 12_775 . .
C5 C11 C13 119.8(3) yes . . .
C5 C12 C14 120.0(2) yes . . .
C11 C13 C15 120.4(3) yes . . .
C12 C14 C15 120.1(3) yes . . .
C13 C15 C14 120.2(3) yes . . .
N1 C16 C20 122.5(3) yes . . .
C19 C17 C20 119.3(3) yes . . .
C9 C19 C17 119.5(3) yes . . .
C16 C20 C17 118.8(3) yes . . .
C8 C22 C23 120.9(3) yes . . .
C22 C23 C24 120.3(3) yes . . .
C4 C24 C23 120.0(3) yes . . .
F2 B18 F6 110.4(3) yes . . .
F2 B18 F10 108.3(3) yes . . .
F2 B18 F21 108.7(3) yes . . .
F6 B18 F10 108.2(3) yes . . .
F6 B18 F21 110.5(3) yes . . .
F10 B18 F21 110.7(3) yes . . .
P1 C3 H3A 110.388 no . . .
P1 C3 H3B 110.388 no . . .
C9 C3 H3A 110.396 no 12_775 . .
C9 C3 H3B 110.388 no 12_775 . .
H3A C3 H3B 108.591 no . . .
C7 C4 H4 120.101 no . . .
C24 C4 H4 120.127 no . . .
C7 C8 H8 120.629 no . . .
C22 C8 H8 120.606 no . . .
C5 C11 H11 120.120 no . . .
C13 C11 H11 120.116 no . . .
C5 C12 H12 120.010 no . . .
C14 C12 H12 120.009 no . . .
C11 C13 H13 119.785 no . . .
C15 C13 H13 119.779 no . . .
C12 C14 H14 119.941 no . . .
C15 C14 H14 119.953 no . . .
C13 C15 H15 119.925 no . . .
C14 C15 H15 119.917 no . . .
N1 C16 H16 118.743 no . . .
C20 C16 H16 118.751 no . . .
C19 C17 H17 120.350 no . . .
C20 C17 H17 120.355 no . . .
C9 C19 H19 120.251 no . . .
C17 C19 H19 120.245 no . . .
C16 C20 H20 120.596 no . . .
C17 C20 H20 120.602 no . . .
C8 C22 H22 119.540 no . . .
C23 C22 H22 119.542 no . . .
C22 C23 H23 119.844 no . . .
C24 C23 H23 119.831 no . . .
C4 C24 H24 120.001 no . . .
C23 C24 H24 120.006 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 Ni1 P1 C3 171.46(2) no . . 12_775 12_775
P1 Ni1 P1 C5 58.07(3) no . . 12_775 12_775
P1 Ni1 P1 C7 -74.29(4) no . . 12_775 12_775
P1 Ni1 P1 C3 171.46(2) no 12_775 . . .
P1 Ni1 P1 C5 58.07(3) no 12_775 . . .
P1 Ni1 P1 C7 -74.29(4) no 12_775 . . .
P1 Ni1 N1 C9 14.10(11) no . . 12_775 12_775
P1 Ni1 N1 C16 -156.18(12) no . . 12_775 12_775
N1 Ni1 P1 C3 -26.02(5) no 12_775 . . .
N1 Ni1 P1 C5 -139.40(6) no 12_775 . . .
N1 Ni1 P1 C7 88.23(6) no 12_775 . . .
P1 Ni1 N1 C9 14.10(11) no 12_775 . . .
P1 Ni1 N1 C16 -156.18(12) no 12_775 . . .
N1 Ni1 P1 C3 -26.02(5) no . . 12_775 12_775
N1 Ni1 P1 C5 -139.40(6) no . . 12_775 12_775
N1 Ni1 P1 C7 88.23(6) no . . 12_775 12_775
N1 Ni1 N1 C9 -148.07(12) no . . 12_775 12_775
N1 Ni1 N1 C16 41.65(13) no . . 12_775 12_775
N1 Ni1 N1 C9 -148.07(12) no 12_775 . . .
N1 Ni1 N1 C16 41.65(13) no 12_775 . . .
Ni1 P1 C3 C9 37.02(13) no . . . 12_775
Ni1 P1 C5 C11 71.91(18) no . . . .
Ni1 P1 C5 C12 -103.31(16) no . . . .
Ni1 P1 C7 C4 -176.78(11) no . . . .
Ni1 P1 C7 C8 3.0(2) no . . . .
C3 P1 C5 C11 -36.8(2) no . . . .
C3 P1 C5 C12 147.95(17) no . . . .
C5 P1 C3 C9 158.67(13) no . . . 12_775
C3 P1 C7 C4 -66.48(18) no . . . .
C3 P1 C7 C8 113.30(17) no . . . .
C7 P1 C3 C9 -88.69(15) no . . . 12_775
C5 P1 C7 C4 46.39(19) no . . . .
C5 P1 C7 C8 -133.83(16) no . . . .
C7 P1 C5 C11 -149.30(17) no . . . .
C7 P1 C5 C12 35.5(2) no . . . .
Ni1 N1 C9 C3 9.4(3) no . . . 12_775
Ni1 N1 C9 C19 -169.55(13) no . . . .
Ni1 N1 C16 C20 170.83(13) no . . . .
C9 N1 C16 C20 0.3(3) no . . . .
C16 N1 C9 C3 179.83(17) no . . . 12_775
C16 N1 C9 C19 0.9(3) no . . . .
P1 C3 C9 N1 -32.4(3) no . . 12_775 12_775
P1 C3 C9 C19 146.54(16) no . . 12_775 12_775
C7 C4 C24 C23 0.5(4) no . . . .
C24 C4 C7 P1 -177.7(2) no . . . .
C24 C4 C7 C8 2.5(4) no . . . .
P1 C5 C11 C13 -176.06(17) no . . . .
P1 C5 C12 C14 174.43(15) no . . . .
C11 C5 C12 C14 -0.8(4) no . . . .
C12 C5 C11 C13 -0.8(4) no . . . .
P1 C7 C8 C22 176.56(16) no . . . .
C4 C7 C8 C22 -3.7(4) no . . . .
C7 C8 C22 C23 1.7(4) no . . . .
N1 C9 C19 C17 -1.7(4) no . . . .
C3 C9 C19 C17 179.45(19) no 12_775 . . .
C5 C11 C13 C15 2.1(5) no . . . .
C5 C12 C14 C15 1.2(4) no . . . .
C11 C13 C15 C14 -1.7(5) no . . . .
C12 C14 C15 C13 0.0(4) no . . . .
N1 C16 C20 C17 -0.6(4) no . . . .
C19 C17 C20 C16 -0.2(4) no . . . .
C20 C17 C19 C9 1.3(4) no . . . .
C8 C22 C23 C24 1.3(5) no . . . .
C22 C23 C24 C4 -2.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C3 3.043(3) no . 12_775
Ni1 C5 3.406(3) no . 12_775
Ni1 C7 3.469(3) no . 12_775
Ni1 C9 2.899(3) no . 12_775
Ni1 C16 2.872(3) no . 12_775
N1 C16 3.150(4) no . 12_775
N1 C17 2.772(4) no . .
C3 C4 3.436(4) no . .
C3 C11 3.212(4) no . .
C4 C5 3.241(4) no . .
C4 C12 3.303(4) no . .
C4 C22 2.767(4) no . .
C5 C8 3.367(4) no . 12_775
C5 C15 2.774(4) no . .
C7 C9 3.537(4) no . 12_775
C7 C12 3.180(4) no . .
C7 C23 2.766(4) no . .
C8 C11 3.434(4) no . 12_775
C8 C12 3.533(4) no . 12_775
C8 C24 2.783(4) no . .
C9 C20 2.734(4) no . .
C11 C14 2.771(4) no . .
C12 C12 3.587(3) no . 12_775
C12 C13 2.767(4) no . .
C16 C16 3.178(4) no . 12_775
C16 C19 2.720(4) no . .
Ni1 F10 3.3936(19) no . .
Ni1 F10 3.3936(19) no . 12_775
F2 C3 3.498(4) no . 2_755
F2 C14 3.586(4) no . 1_556
F2 C15 3.545(4) no . 1_556
F2 C16 3.511(3) no . .
F2 C19 3.337(4) no . 3_575
F6 C11 3.500(4) no . .
F6 C13 3.227(4) no . 4_775
F6 C15 3.175(4) no . 4_775
F6 C17 3.176(4) no . 6_744
F6 C19 3.584(4) no . 6_744
F10 Ni1 3.3936(19) no . .
F10 N1 3.158(3) no . 12_775
F10 C3 3.072(3) no . .
F10 C9 3.199(3) no . 12_775
F10 C11 3.589(4) no . .
F10 C16 3.150(3) no . .
F10 C23 3.472(4) no . 7_565
F21 N1 3.474(3) no . .
F21 C3 3.503(3) no . 2_755
F21 C8 3.328(4) no . 12_775
F21 C16 3.162(3) no . .
N1 F10 3.158(3) no . 12_775
N1 F21 3.474(3) no . .
C3 F2 3.498(4) no . 6_744
C3 F10 3.072(3) no . .
C3 F21 3.503(3) no . 6_744
C8 F21 3.328(4) no . 12_775
C9 F10 3.199(3) no . 12_775
C11 F6 3.500(4) no . .
C11 F10 3.589(4) no . .
C13 F6 3.227(4) no . 4_774
C14 F2 3.586(4) no . 1_554
C14 C23 3.239(4) no . 7_564
C15 F2 3.545(4) no . 1_554
C15 F6 3.175(4) no . 4_774
C15 C23 3.437(4) no . 7_564
C15 C24 3.414(4) no . 7_564
C16 F2 3.511(3) no . .
C16 F10 3.150(3) no . .
C16 F21 3.162(3) no . .
C16 B18 3.464(4) no . .
C17 F6 3.176(4) no . 2_755
C17 C24 3.593(4) no . 12_776
C19 F2 3.337(4) no . 11_474
C19 F6 3.584(4) no . 2_755
C23 F10 3.472(4) no . 15_464
C23 C14 3.239(4) no . 15_465
C23 C15 3.437(4) no . 15_465
C24 C15 3.414(4) no . 15_465
C24 C17 3.593(4) no . 12_774
B18 C16 3.464(4) no . .
Ni1 H3B 3.3510 no . .
Ni1 H3B 3.3510 no . 12_775
Ni1 H8 3.1888 no . .
Ni1 H8 3.1888 no . 12_775
Ni1 H16 2.9136 no . .
Ni1 H16 2.9136 no . 12_775
P1 H4 2.8549 no . .
P1 H8 2.8951 no . .
P1 H8 3.5322 no . 12_775
P1 H11 2.8750 no . .
P1 H12 2.8772 no . .
N1 H3A 3.2001 no . 12_775
N1 H3B 2.8513 no . 12_775
N1 H16 2.6936 no . 12_775
N1 H19 3.2428 no . .
N1 H20 3.2458 no . .
C3 H4 3.2477 no . .
C3 H11 2.8146 no . .
C3 H19 2.6934 no . 12_775
C4 H3A 3.0191 no . .
C4 H8 3.2808 no . .
C4 H12 2.9196 no . .
C4 H23 3.2506 no . .
C5 H3A 3.2607 no . .
C5 H3B 2.9332 no . .
C5 H4 2.9380 no . .
C5 H8 2.8849 no . 12_775
C5 H13 3.2603 no . .
C5 H14 3.2632 no . .
C7 H3A 2.8744 no . .
C7 H12 2.7732 no . .
C7 H22 3.2566 no . .
C7 H24 3.2620 no . .
C8 H4 3.2774 no . .
C8 H12 3.5781 no . .
C8 H23 3.2563 no . .
C9 H16 3.1803 no . .
C9 H17 3.2454 no . .
C11 H3B 2.7754 no . .
C11 H8 2.7648 no . 12_775
C11 H12 3.2652 no . .
C11 H15 3.2525 no . .
C12 H4 3.0984 no . .
C12 H8 3.4133 no . 12_775
C12 H11 3.2663 no . .
C12 H12 2.9103 no . 12_775
C12 H15 3.2536 no . .
C13 H8 3.2211 no . 12_775
C13 H14 3.2453 no . .
C13 H22 3.3346 no . 12_775
C14 H12 3.5702 no . 12_775
C14 H13 3.2455 no . .
C15 H11 3.2516 no . .
C15 H12 3.2542 no . .
C15 H22 3.3327 no . 12_775
C16 H16 2.7934 no . 12_775
C16 H17 3.2406 no . .
C17 H16 3.2298 no . .
C19 H3A 2.6294 no . 12_775
C19 H3B 2.9949 no . 12_775
C19 H20 3.2445 no . .
C20 H19 3.2413 no . .
C22 H24 3.2446 no . .
C23 H4 3.2537 no . .
C23 H8 3.2578 no . .
C24 H22 3.2447 no . .
H3A H4 2.7214 no . .
H3A H11 3.3077 no . .
H3A H19 2.4777 no . 12_775
H3B H11 2.1452 no . .
H3B H19 3.1171 no . 12_775
H4 H12 2.9645 no . .
H4 H24 2.3310 no . .
H8 H11 2.9751 no . 12_775
H8 H22 2.3436 no . .
H11 H13 2.3360 no . .
H12 H12 2.3474 no . 12_775
H12 H14 2.3325 no . .
H12 H14 3.5562 no . 12_775
H13 H15 2.3191 no . .
H13 H22 3.4912 no . 12_775
H14 H15 2.3313 no . .
H15 H22 3.4663 no . 12_775
H16 H16 2.6759 no . 12_775
H16 H20 2.3253 no . .
H17 H19 2.3410 no . .
H17 H20 2.3401 no . .
H22 H23 2.3098 no . .
H23 H24 2.3341 no . .
F2 H3A 2.6502 no . 2_755
F2 H13 2.7352 no . 4_775
F2 H14 2.9597 no . 1_556
F2 H15 2.8753 no . 1_556
F2 H16 3.0432 no . .
F2 H19 2.4630 no . 3_575
F2 H20 3.4204 no . .
F2 H23 3.5790 no . 7_565
F2 H24 2.9572 no . 7_565
F6 H4 3.5986 no . 2_755
F6 H11 2.7198 no . .
F6 H13 3.4953 no . .
F6 H13 2.6332 no . 4_775
F6 H15 2.5281 no . 4_775
F6 H17 2.4112 no . 6_744
F6 H19 3.2310 no . 6_744
F6 H24 3.1563 no . 7_565
F10 H3B 2.3659 no . .
F10 H11 2.7427 no . .
F10 H14 3.3616 no . 1_556
F10 H16 2.4512 no . .
F10 H17 3.1050 no . 6_744
F10 H23 2.7041 no . 7_565
F10 H24 3.1981 no . 7_565
F21 H3A 2.6070 no . 2_755
F21 H4 2.8470 no . 2_755
F21 H8 2.5469 no . 12_775
F21 H11 3.1808 no . .
F21 H16 3.0790 no . .
C4 H22 3.4246 no . 7_564
C9 H23 3.4148 no . 10_655
C14 H16 3.3928 no . 1_554
C14 H20 3.2805 no . 1_554
C14 H23 3.0713 no . 7_564
C15 H19 3.4560 no . 3_574
C15 H23 3.5672 no . 7_564
C15 H24 3.4969 no . 7_564
C16 H14 3.1448 no . 1_556
C17 H3B 3.4149 no . 2_755
C17 H11 3.4280 no . 2_755
C17 H22 3.3337 no . 10_655
C17 H24 3.2142 no . 12_776
C19 H11 3.5792 no . 2_755
C19 H13 3.5804 no . 2_755
C19 H15 3.4543 no . 11_475
C19 H22 3.5979 no . 10_655
C19 H23 3.3257 no . 10_655
C20 H3B 3.4556 no . 2_755
C20 H14 3.2489 no . 1_556
C22 H4 3.3776 no . 15_465
C23 H14 3.1622 no . 15_465
C23 H15 3.4967 no . 15_465
C23 H17 3.5439 no . 12_774
C23 H20 3.0894 no . 12_774
C24 H15 3.1597 no . 15_465
C24 H17 2.9585 no . 12_774
C24 H20 3.1288 no . 12_774
B18 H3A 3.1042 no . 2_755
B18 H3B 3.4947 no . .
B18 H8 3.5954 no . 12_775
B18 H11 3.0225 no . .
B18 H13 3.2109 no . 4_775
B18 H16 3.0049 no . .
B18 H17 3.2595 no . 6_744
B18 H24 3.2891 no . 7_565
H3A F2 2.6502 no . 6_744
H3A F21 2.6070 no . 6_744
H3A B18 3.1042 no . 6_744
H3B F10 2.3659 no . .
H3B C17 3.4149 no . 6_744
H3B C20 3.4556 no . 6_744
H3B B18 3.4947 no . .
H3B H17 3.2967 no . 6_744
H3B H20 3.3671 no . 6_744
H3B H23 3.4610 no . 7_565
H4 F6 3.5986 no . 6_744
H4 F21 2.8470 no . 6_744
H4 C22 3.3776 no . 7_564
H4 H8 3.5400 no . 7_564
H4 H22 2.7628 no . 7_564
H8 F21 2.5469 no . 12_775
H8 B18 3.5954 no . 12_775
H8 H4 3.5400 no . 15_465
H11 F6 2.7198 no . .
H11 F10 2.7427 no . .
H11 F21 3.1808 no . .
H11 C17 3.4280 no . 6_744
H11 C19 3.5792 no . 6_744
H11 B18 3.0225 no . .
H11 H17 3.2805 no . 6_744
H11 H19 3.5263 no . 6_744
H12 H20 3.4020 no . 12_774
H13 F2 2.7352 no . 4_774
H13 F6 3.4953 no . .
H13 F6 2.6332 no . 4_774
H13 C19 3.5804 no . 6_744
H13 B18 3.2109 no . 4_774
H13 H19 3.0591 no . 6_744
H13 H24 3.1136 no . 2_755
H14 F2 2.9597 no . 1_554
H14 F10 3.3616 no . 1_554
H14 C16 3.1448 no . 1_554
H14 C20 3.2489 no . 1_554
H14 C23 3.1622 no . 7_564
H14 H16 2.4635 no . 1_554
H14 H20 2.7037 no . 1_554
H14 H23 2.7366 no . 7_564
H15 F2 2.8753 no . 1_554
H15 F6 2.5281 no . 4_774
H15 C19 3.4543 no . 3_574
H15 C23 3.4967 no . 7_564
H15 C24 3.1597 no . 7_564
H15 H17 3.3128 no . 3_574
H15 H19 2.6790 no . 3_574
H15 H24 3.0086 no . 7_564
H16 F2 3.0432 no . .
H16 F10 2.4512 no . .
H16 F21 3.0790 no . .
H16 C14 3.3928 no . 1_556
H16 B18 3.0049 no . .
H16 H14 2.4635 no . 1_556
H17 F6 2.4112 no . 2_755
H17 F10 3.1050 no . 2_755
H17 C23 3.5439 no . 12_776
H17 C24 2.9585 no . 12_776
H17 B18 3.2595 no . 2_755
H17 H3B 3.2967 no . 2_755
H17 H11 3.2805 no . 2_755
H17 H15 3.3128 no . 11_475
H17 H22 3.1317 no . 10_655
H17 H23 3.4789 no . 12_776
H17 H24 2.4196 no . 12_776
H19 F2 2.4630 no . 11_474
H19 F6 3.2310 no . 2_755
H19 C15 3.4560 no . 11_475
H19 H11 3.5263 no . 2_755
H19 H13 3.0591 no . 2_755
H19 H15 2.6790 no . 11_475
H19 H23 3.5550 no . 10_655
H20 F2 3.4204 no . .
H20 C14 3.2805 no . 1_556
H20 C23 3.0894 no . 12_776
H20 C24 3.1288 no . 12_776
H20 H3B 3.3671 no . 2_755
H20 H12 3.4020 no . 12_776
H20 H14 2.7037 no . 1_556
H20 H23 3.2087 no . 12_776
H20 H24 3.3057 no . 12_776
H22 C4 3.4246 no . 15_465
H22 C17 3.3337 no . 14_644
H22 C19 3.5979 no . 14_644
H22 H4 2.7628 no . 15_465
H22 H17 3.1317 no . 14_644
H22 H24 3.3056 no . 15_465
H23 F2 3.5790 no . 15_464
H23 F10 2.7041 no . 15_464
H23 C9 3.4148 no . 14_644
H23 C14 3.0713 no . 15_465
H23 C15 3.5672 no . 15_465
H23 C19 3.3257 no . 14_644
H23 H3B 3.4610 no . 15_464
H23 H14 2.7366 no . 15_465
H23 H17 3.4789 no . 12_774
H23 H19 3.5550 no . 14_644
H23 H20 3.2087 no . 12_774
H24 F2 2.9572 no . 15_464
H24 F6 3.1563 no . 15_464
H24 F10 3.1981 no . 15_464
H24 C15 3.4969 no . 15_465
H24 C17 3.2142 no . 12_774
H24 B18 3.2891 no . 15_464
H24 H13 3.1136 no . 6_744
H24 H15 3.0086 no . 15_465
H24 H17 2.4196 no . 12_774
H24 H20 3.3057 no . 12_774
H24 H22 3.3056 no . 7_564

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
