#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/96/7109661.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7109661
loop_
_publ_author_name
'Wesley A. Hoffert'
'John A. S. Roberts'
'R. Morris Bullock'
'Monte L. Helm'
_publ_section_title
;
 Production of H2 at fast rates using a nickel electrocatalyst in
 water-acetonitrile solutions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7767
_journal_paper_doi               10.1039/c3cc43203c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C58 H59 N5 Ni O4 P4, 2(B F4), 1.6(C4 H10 O)'
_chemical_formula_sum            'C64.4 H75 B2 F8 N5 Ni O5.6 P4'
_chemical_formula_weight         1364.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1339(14)
_cell_length_b                   23.3855(14)
_cell_length_c                   20.0338(15)
_cell_measurement_reflns_used    5565
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.59
_cell_volume                     7090.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6038
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2845
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
Platon SQUEEZE was used to remove the contribution of 1.6 
heavily disordered exogeneous diethyl ether molecules that 
could not be modeled in the difference map.
A total of 304  electrons in 1754 cubic angstroms of 
accessible unit cell void volume were removed. Since Z = 4, 
this translates to an average of 69 e- per whole complex 
molecule, consistent with approximately 1.6 exogenous diethyl 
ether molecules (42 e- each). This roughly matches the 
obtained elemental analysis of a crystalline sample 
see main text).
;
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.1879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                4871
_reflns_number_total             5920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43203c.txt
_cod_data_source_block           wh044z_sq_d
_cod_original_sg_symbol_H-M      C222
_cod_original_formula_sum        'C64.40 H75 B2 F8 N5 Ni O5.60 P4'
_cod_database_code               7109661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
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_group
Ni1 Ni 0.2500 0.2500 0.23439(4) 0.0461(2) Uani 1 2 d S .
P2 P 0.33328(8) 0.17297(4) 0.23643(6) 0.0493(3) Uani 1 1 d . .
P1 P 0.14939(7) 0.18998(4) 0.27288(6) 0.0478(3) Uani 1 1 d . .
O1 O 0.3208(2) 0.09954(13) 0.63441(15) 0.0684(9) Uani 1 1 d . .
H1 H 0.3620 0.0773 0.6400 0.082 Uiso 1 1 calc R .
O2 O 0.1423(3) -0.13488(12) 0.1445(2) 0.0928(12) Uani 1 1 d . .
H2 H 0.1036 -0.1380 0.1161 0.111 Uiso 1 1 calc R .
N1 N 0.2027(3) 0.09295(14) 0.21383(19) 0.0619(10) Uani 1 1 d . .
N2 N 0.2784(2) 0.16250(12) 0.36643(16) 0.0435(8) Uani 1 1 d . .
N3 N 0.2500 0.2500 0.1319(2) 0.0614(14) Uani 1 2 d S .
C21 C 0.5488(4) 0.2122(2) 0.1221(3) 0.0877(18) Uani 1 1 d . .
H21 H 0.5608 0.2359 0.0859 0.105 Uiso 1 1 calc R .
C12 C 0.2430(3) 0.16952(15) 0.48447(18) 0.0485(9) Uani 1 1 d . .
H12 H 0.2016 0.1974 0.4735 0.058 Uiso 1 1 calc R .
C11 C 0.2944(3) 0.14542(14) 0.4345(2) 0.0435(9) Uani 1 1 d . .
C20 C 0.6149(4) 0.1777(3) 0.1479(3) 0.106(2) Uani 1 1 d . .
H20 H 0.6717 0.1784 0.1301 0.127 Uiso 1 1 calc R .
C19 C 0.5950(5) 0.1429(3) 0.1998(4) 0.142(4) Uani 1 1 d . .
H19 H 0.6382 0.1186 0.2167 0.170 Uiso 1 1 calc R .
C14 C 0.3160(3) 0.11441(18) 0.5687(2) 0.0540(10) Uani 1 1 d . .
C10 C 0.0366(3) 0.24603(17) 0.3598(2) 0.0563(10) Uani 1 1 d . .
H10 H 0.0880 0.2527 0.3840 0.068 Uiso 1 1 calc R .
C17 C 0.4454(4) 0.17675(16) 0.2026(2) 0.0596(12) Uani 1 1 d . .
C16 C 0.3603(3) 0.10632(17) 0.4533(2) 0.0501(10) Uani 1 1 d . .
H16 H 0.3972 0.0903 0.4213 0.060 Uiso 1 1 calc R .
C18 C 0.5123(4) 0.1428(2) 0.2279(3) 0.098(2) Uani 1 1 d . .
H18 H 0.5010 0.1195 0.2645 0.118 Uiso 1 1 calc R .
C13 C 0.2521(3) 0.15289(17) 0.5502(2) 0.0549(10) Uani 1 1 d . .
H13 H 0.2145 0.1680 0.5824 0.066 Uiso 1 1 calc R .
C3 C 0.2839(3) 0.11582(17) 0.1847(2) 0.0604(12) Uani 1 1 d . .
H3A H 0.2710 0.1309 0.1407 0.073 Uiso 1 1 calc R .
H3B H 0.3263 0.0851 0.1795 0.073 Uiso 1 1 calc R .
C22 C 0.4646(4) 0.21165(19) 0.1500(3) 0.0754(15) Uani 1 1 d . .
H22 H 0.4209 0.2353 0.1326 0.090 Uiso 1 1 calc R .
C23 C 0.1842(4) 0.03527(16) 0.1938(2) 0.0661(13) Uani 1 1 d . .
C9 C -0.0431(3) 0.26786(19) 0.3829(3) 0.0688(13) Uani 1 1 d . .
H9 H -0.0457 0.2896 0.4217 0.083 Uiso 1 1 calc R .
C8 C -0.1188(4) 0.2562(2) 0.3462(3) 0.0921(18) Uani 1 1 d . .
H8 H -0.1728 0.2711 0.3600 0.110 Uiso 1 1 calc R .
C2 C 0.3426(3) 0.13907(15) 0.3182(2) 0.0492(10) Uani 1 1 d . .
H2A H 0.3329 0.0983 0.3136 0.059 Uiso 1 1 calc R .
H2B H 0.4020 0.1447 0.3353 0.059 Uiso 1 1 calc R .
C5 C 0.0408(3) 0.21437(16) 0.3013(2) 0.0581(12) Uani 1 1 d . .
C15 C 0.3699(3) 0.09176(17) 0.5200(2) 0.0565(11) Uani 1 1 d . .
H15 H 0.4139 0.0660 0.5321 0.068 Uiso 1 1 calc R .
C6 C -0.0356(3) 0.20280(18) 0.2654(3) 0.0747(14) Uani 1 1 d . .
H6 H -0.0337 0.1819 0.2259 0.090 Uiso 1 1 calc R .
C1 C 0.1872(3) 0.15009(16) 0.3473(2) 0.0527(10) Uani 1 1 d . .
H1A H 0.1487 0.1592 0.3845 0.063 Uiso 1 1 calc R .
H1B H 0.1817 0.1094 0.3386 0.063 Uiso 1 1 calc R .
C28 C 0.2116(4) -0.0094(2) 0.2336(3) 0.101(2) Uani 1 1 d . .
H28 H 0.2414 -0.0011 0.2730 0.121 Uiso 1 1 calc R .
C7 C -0.1150(3) 0.2233(2) 0.2903(3) 0.0813(18) Uani 1 1 d . .
H7 H -0.1671 0.2144 0.2681 0.098 Uiso 1 1 calc R .
C4 C 0.1278(4) 0.13162(17) 0.2128(2) 0.0640(13) Uani 1 1 d . .
H4A H 0.0743 0.1113 0.2251 0.077 Uiso 1 1 calc R .
H4B H 0.1199 0.1472 0.1683 0.077 Uiso 1 1 calc R .
C25 C 0.1209(7) -0.0353(2) 0.1206(3) 0.142(4) Uani 1 1 d . .
H25 H 0.0883 -0.0438 0.0825 0.170 Uiso 1 1 calc R .
C27 C 0.1971(5) -0.0646(2) 0.2179(4) 0.107(2) Uani 1 1 d . .
H27 H 0.2161 -0.0935 0.2464 0.128 Uiso 1 1 calc R .
C29 C 0.2500 0.2500 0.0750(3) 0.0719(19) Uani 1 2 d S .
C26 C 0.1540(4) -0.07791(18) 0.1598(3) 0.0776(15) Uani 1 1 d . .
C30 C 0.2500 0.2500 -0.0009(3) 0.106(3) Uani 1 2 d S .
H30A H 0.2175 0.2175 -0.0169 0.159 Uiso 0.50 1 calc PR .
H30B H 0.3097 0.2480 -0.0169 0.159 Uiso 0.50 1 calc PR .
H30C H 0.2228 0.2845 -0.0169 0.159 Uiso 0.50 1 calc PR .
C24 C 0.1373(7) 0.0215(2) 0.1389(3) 0.142(4) Uani 1 1 d . .
H24 H 0.1151 0.0507 0.1123 0.170 Uiso 1 1 calc R .
F10 F 0.5000 0.4030(4) 0.0000 0.188(3) Uiso 1 2 d S .
B2 B 0.5000 0.3459(4) 0.0000 0.084(3) Uiso 1 2 d S .
F1 F 0.51344(19) 0.04792(10) 0.35173(13) 0.0673(7) Uani 1 1 d . .
F3 F 0.5725(2) -0.00926(12) 0.27442(14) 0.0795(8) Uani 1 1 d . .
B1 B 0.5000 0.0000 0.3120(3) 0.0452(15) Uani 1 2 d S .
F11 F 0.4413(6) 0.3038(4) 0.0226(4) 0.128(3) Uiso 0.50 1 d P 1
F13 F 0.5893(6) 0.3362(4) 0.0256(5) 0.133(3) Uiso 0.50 1 d P 1
F7 F 0.4910(5) 0.3434(3) 0.0667(4) 0.104(2) Uiso 0.50 1 d P 2
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'
F F 0.0171 0.0103 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Ni1 P2 91.06(3) . .
N3 Ni1 P2 91.06(3) . 6
P2 Ni1 P2 177.87(7) . 6
N3 Ni1 P1 110.43(3) . 6
P2 Ni1 P1 96.83(4) . 6
P2 Ni1 P1 82.42(4) 6 6
N3 Ni1 P1 110.43(3) . .
P2 Ni1 P1 82.42(4) . .
P2 Ni1 P1 96.83(4) 6 .
P1 Ni1 P1 139.15(7) 6 .
C2 P2 C17 106.4(2) . .
C2 P2 C3 102.7(2) . .
C17 P2 C3 101.7(2) . .
C2 P2 Ni1 114.62(13) . .
C17 P2 Ni1 119.03(12) . .
C3 P2 Ni1 110.47(15) . .
C5 P1 C4 105.9(2) . .
C5 P1 C1 100.6(2) . .
C4 P1 C1 102.0(2) . .
C5 P1 Ni1 121.95(14) . .
C4 P1 Ni1 111.31(18) . .
C1 P1 Ni1 112.87(15) . .
C23 N1 C4 115.4(4) . .
C23 N1 C3 113.4(4) . .
C4 N1 C3 115.0(4) . .
C11 N2 C1 110.6(3) . .
C11 N2 C2 113.9(3) . .
C1 N2 C2 112.2(3) . .
C29 N3 Ni1 180.0 . .
C20 C21 C22 120.4(5) . .
C13 C12 C11 121.2(4) . .
C12 C11 C16 118.0(4) . .
C12 C11 N2 118.4(3) . .
C16 C11 N2 123.7(4) . .
C19 C20 C21 118.4(6) . .
C20 C19 C18 121.2(6) . .
O1 C14 C13 117.7(4) . .
O1 C14 C15 123.7(4) . .
C13 C14 C15 118.6(4) . .
C9 C10 C5 121.1(5) . .
C22 C17 C18 118.2(5) . .
C22 C17 P2 120.8(4) . .
C18 C17 P2 121.0(3) . .
C15 C16 C11 119.6(4) . .
C19 C18 C17 121.1(5) . .
C14 C13 C12 120.9(4) . .
N1 C3 P2 112.4(3) . .
C17 C22 C21 120.7(5) . .
C24 C23 C28 116.7(4) . .
C24 C23 N1 123.7(4) . .
C28 C23 N1 119.6(5) . .
C8 C9 C10 118.0(5) . .
C7 C8 C9 120.8(5) . .
N2 C2 P2 112.0(2) . .
C6 C5 C10 120.2(4) . .
C6 C5 P1 121.7(4) . .
C10 C5 P1 118.1(3) . .
C14 C15 C16 121.7(4) . .
C7 C6 C5 117.9(5) . .
N2 C1 P1 113.8(3) . .
C27 C28 C23 122.9(6) . .
C8 C7 C6 122.0(5) . .
N1 C4 P1 108.2(3) . .
C26 C25 C24 118.5(6) . .
C28 C27 C26 119.6(5) . .
N3 C29 C30 180.000(1) . .
C25 C26 C27 119.9(5) . .
C25 C26 O2 122.0(5) . .
C27 C26 O2 118.0(5) . .
C23 C24 C25 122.2(5) . .
F10 B2 F7 92.4(6) . 4_655
F10 B2 F7 92.4(6) . .
F7 B2 F7 175.1(11) 4_655 .
F10 B2 F11 134.6(5) . 4_655
F7 B2 F11 65.5(5) 4_655 4_655
F7 B2 F11 110.8(7) . 4_655
F10 B2 F11 134.6(5) . .
F7 B2 F11 110.8(7) 4_655 .
F7 B2 F11 65.5(5) . .
F11 B2 F11 90.8(10) 4_655 .
F10 B2 F13 98.9(6) . 4_655
F7 B2 F13 74.9(5) 4_655 4_655
F7 B2 F13 104.4(5) . 4_655
F11 B2 F13 111.4(7) 4_655 4_655
F11 B2 F13 54.4(5) . 4_655
F10 B2 F13 98.9(6) . .
F7 B2 F13 104.3(5) 4_655 .
F7 B2 F13 74.9(5) . .
F11 B2 F13 54.4(5) 4_655 .
F11 B2 F13 111.4(7) . .
F13 B2 F13 162.2(11) 4_655 .
F3 B1 F3 112.1(5) . 2_655
F3 B1 F1 108.03(16) . 2_655
F3 B1 F1 109.29(19) 2_655 2_655
F3 B1 F1 109.29(19) . .
F3 B1 F1 108.03(16) 2_655 .
F1 B1 F1 110.1(5) 2_655 .
F13 F11 B2 65.2(6) 4_655 .
F11 F13 B2 60.3(6) 4_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.054(5) .
Ni1 P2 2.1989(9) .
Ni1 P2 2.1989(9) 6
Ni1 P1 2.2098(11) 6
Ni1 P1 2.2098(11) .
P2 C2 1.826(4) .
P2 C17 1.830(5) .
P2 C3 1.849(5) .
P1 C5 1.830(5) .
P1 C4 1.849(4) .
P1 C1 1.850(4) .
O1 C14 1.364(5) .
O2 C26 1.379(5) .
N1 C23 1.435(5) .
N1 C4 1.451(6) .
N1 C3 1.461(6) .
N2 C11 1.441(5) .
N2 C1 1.461(6) .
N2 C2 1.476(5) .
N3 C29 1.139(7) .
C21 C20 1.386(8) .
C21 C22 1.393(8) .
C12 C13 1.380(6) .
C12 C11 1.389(5) .
C11 C16 1.404(5) .
C20 C19 1.354(8) .
C19 C18 1.373(8) .
C14 C13 1.372(6) .
C14 C15 1.378(6) .
C10 C9 1.388(6) .
C10 C5 1.388(6) .
C17 C22 1.364(6) .
C17 C18 1.382(7) .
C16 C15 1.386(6) .
C23 C24 1.349(8) .
C23 C28 1.377(7) .
C9 C8 1.388(7) .
C8 C7 1.360(8) .
C5 C6 1.389(6) .
C6 C7 1.386(7) .
C28 C27 1.346(8) .
C25 C26 1.364(8) .
C25 C24 1.401(7) .
C27 C26 1.370(8) .
C29 C30 1.521(10) .
F10 B2 1.337(12) .
B2 F7 1.343(7) 4_655
B2 F7 1.343(7) .
B2 F11 1.399(11) 4_655
B2 F11 1.399(11) .
B2 F13 1.462(10) 4_655
B2 F13 1.462(10) .
F1 B1 1.390(4) .
F3 B1 1.348(4) .
B1 F3 1.348(4) 2_655
B1 F1 1.390(4) 2_655
F11 F13 1.310(10) 4_655
F13 F11 1.310(10) 4_655
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_4
N3 Ni1 P2 C2 -168.22(17) . .
P2 Ni1 P2 C2 11.76(17) 6 .
P1 Ni1 P2 C2 81.06(17) 6 .
P1 Ni1 P2 C2 -57.76(17) . .
N3 Ni1 P2 C17 64.25(18) . .
P2 Ni1 P2 C17 -115.76(18) 6 .
P1 Ni1 P2 C17 -46.47(18) 6 .
P1 Ni1 P2 C17 174.72(18) . .
N3 Ni1 P2 C3 -52.75(16) . .
P2 Ni1 P2 C3 127.23(17) 6 .
P1 Ni1 P2 C3 -163.47(17) 6 .
P1 Ni1 P2 C3 57.71(17) . .
N3 Ni1 P1 C5 -99.15(18) . .
P2 Ni1 P1 C5 172.55(18) . .
P2 Ni1 P1 C5 -5.45(19) 6 .
P1 Ni1 P1 C5 80.86(18) 6 .
N3 Ni1 P1 C4 26.98(16) . .
P2 Ni1 P1 C4 -61.32(16) . .
P2 Ni1 P1 C4 120.68(16) 6 .
P1 Ni1 P1 C4 -153.01(16) 6 .
N3 Ni1 P1 C1 140.96(15) . .
P2 Ni1 P1 C1 52.66(15) . .
P2 Ni1 P1 C1 -125.34(15) 6 .
P1 Ni1 P1 C1 -39.03(15) 6 .
P2 Ni1 N3 C29 -100(100) . .
P2 Ni1 N3 C29 80(100) 6 .
P1 Ni1 N3 C29 -2(100) 6 .
P1 Ni1 N3 C29 178(100) . .
C13 C12 C11 C16 -4.2(6) . .
C13 C12 C11 N2 176.8(4) . .
C1 N2 C11 C12 -58.7(4) . .
C2 N2 C11 C12 173.9(3) . .
C1 N2 C11 C16 122.3(4) . .
C2 N2 C11 C16 -5.1(5) . .
C22 C21 C20 C19 1.3(11) . .
C21 C20 C19 C18 -2.1(14) . .
C2 P2 C17 C22 -164.1(4) . .
C3 P2 C17 C22 88.8(4) . .
Ni1 P2 C17 C22 -32.8(5) . .
C2 P2 C17 C18 18.4(5) . .
C3 P2 C17 C18 -88.8(5) . .
Ni1 P2 C17 C18 149.7(4) . .
C12 C11 C16 C15 2.0(6) . .
N2 C11 C16 C15 -178.9(4) . .
C20 C19 C18 C17 2.4(14) . .
C22 C17 C18 C19 -1.8(10) . .
P2 C17 C18 C19 175.8(7) . .
O1 C14 C13 C12 -179.5(4) . .
C15 C14 C13 C12 -1.2(7) . .
C11 C12 C13 C14 3.8(7) . .
C23 N1 C3 P2 -154.1(3) . .
C4 N1 C3 P2 70.0(4) . .
C2 P2 C3 N1 53.5(3) . .
C17 P2 C3 N1 163.5(3) . .
Ni1 P2 C3 N1 -69.2(3) . .
C18 C17 C22 C21 1.0(8) . .
P2 C17 C22 C21 -176.6(5) . .
C20 C21 C22 C17 -0.8(10) . .
C4 N1 C23 C24 46.9(9) . .
C3 N1 C23 C24 -88.8(8) . .
C4 N1 C23 C28 -130.0(6) . .
C3 N1 C23 C28 94.3(6) . .
C5 C10 C9 C8 1.1(7) . .
C10 C9 C8 C7 1.5(8) . .
C11 N2 C2 P2 -168.5(3) . .
C1 N2 C2 P2 65.0(4) . .
C17 P2 C2 N2 145.2(3) . .
C3 P2 C2 N2 -108.4(3) . .
Ni1 P2 C2 N2 11.5(3) . .
C9 C10 C5 C6 -1.5(7) . .
C9 C10 C5 P1 177.4(3) . .
C4 P1 C5 C6 -19.2(4) . .
C1 P1 C5 C6 -125.1(4) . .
Ni1 P1 C5 C6 109.3(4) . .
C4 P1 C5 C10 161.9(3) . .
C1 P1 C5 C10 56.1(4) . .
Ni1 P1 C5 C10 -69.6(4) . .
O1 C14 C15 C16 177.2(4) . .
C13 C14 C15 C16 -0.9(7) . .
C11 C16 C15 C14 0.4(7) . .
C10 C5 C6 C7 -0.6(7) . .
P1 C5 C6 C7 -179.5(4) . .
C11 N2 C1 P1 161.6(3) . .
C2 N2 C1 P1 -70.1(3) . .
C5 P1 C1 N2 -134.5(3) . .
C4 P1 C1 N2 116.6(3) . .
Ni1 P1 C1 N2 -2.9(3) . .
C24 C23 C28 C27 3.2(11) . .
N1 C23 C28 C27 -179.6(7) . .
C9 C8 C7 C6 -3.7(8) . .
C5 C6 C7 C8 3.2(8) . .
C23 N1 C4 P1 154.8(3) . .
C3 N1 C4 P1 -70.3(4) . .
C5 P1 C4 N1 -151.9(3) . .
C1 P1 C4 N1 -47.1(4) . .
Ni1 P1 C4 N1 73.5(3) . .
C23 C28 C27 C26 0.6(12) . .
Ni1 N3 C29 C30 0(100) . .
C24 C25 C26 C27 4.2(14) . .
C24 C25 C26 O2 -178.7(8) . .
C28 C27 C26 C25 -4.4(12) . .
C28 C27 C26 O2 178.3(7) . .
C28 C23 C24 C25 -3.5(14) . .
N1 C23 C24 C25 179.6(8) . .
C26 C25 C24 C23 -0.2(16) . .
F10 B2 F11 F13 64.0(7) . 4_655
F7 B2 F11 F13 -52.0(8) 4_655 4_655
F7 B2 F11 F13 131.4(7) . 4_655
F11 B2 F11 F13 -116.0(7) 4_655 4_655
F13 B2 F11 F13 -167.7(7) . 4_655
F10 B2 F13 F11 -139.6(5) . 4_655
F7 B2 F13 F11 -44.8(7) 4_655 4_655
F7 B2 F13 F11 130.3(9) . 4_655
F11 B2 F13 F11 74.8(10) . 4_655
F13 B2 F13 F11 40.4(5) 4_655 4_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 424 60 ' '
2 0.000 0.000 0.500 453 78 ' '
3 0.500 0.000 0.000 424 60 ' '
4 0.500 0.500 0.500 453 78 ' '
