#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308281.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_4308281
loop_
_publ_author_name
'Nicoleta Muresan'
'Krzysztof Chlopek'
'Thomas Weyhermüller'
'Frank Neese'
'Karl Wieghardt'
_publ_section_title
;
Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of
Three Members of the Electron-Transfer Series [Ni(L)2]z (z= 0, 1+, 2+) (L =
2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental
and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5327
_journal_page_last               5337
_journal_paper_doi               10.1021/ic700407m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[C32 H48 F6 N4 Ni O P]+, (P F6)-, THF'
_chemical_formula_sum            'C36 H56 F12 N4 Ni O2 P2'
_chemical_formula_weight         925.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.208(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5937(4)
_cell_length_b                   19.4208(6)
_cell_length_c                   18.1200(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4185.1(3)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1516 images at 0.5 deg. stepwise rotation in omega and phi, 85 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74161
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.2680
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12180
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+8.2630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                9675
_reflns_number_total             12180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700407m-file002_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4185.1(2)
_cod_database_code               4308281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.17188(3) 0.408370(19) 0.68839(2) 0.02882(10) Uani 1 1 d D . .
N1 N -0.0493(2) 0.48234(13) 0.73821(13) 0.0329(5) Uani 1 1 d . A .
C2 C 0.0341(3) 0.47833(15) 0.71202(16) 0.0321(6) Uani 1 1 d . . .
C3 C 0.0277(3) 0.42129(14) 0.65523(16) 0.0310(6) Uani 1 1 d . A .
H3 H 0.0821 0.4176 0.6295 0.037 Uiso 1 1 calc R . .
N4 N -0.0517(2) 0.37799(12) 0.64216(14) 0.0299(5) Uani 1 1 d . A .
C5 C -0.0565(3) 0.31860(14) 0.58867(18) 0.0341(6) Uani 1 1 d . . .
H5 H -0.1198 0.2880 0.5900 0.041 Uiso 1 1 calc R A .
C6 C 0.0512(3) 0.27621(17) 0.6150(2) 0.0468(8) Uani 1 1 d . A .
H6A H 0.1127 0.3030 0.6073 0.070 Uiso 1 1 calc R . .
H6B H 0.0403 0.2338 0.5841 0.070 Uiso 1 1 calc R . .
H6C H 0.0698 0.2646 0.6704 0.070 Uiso 1 1 calc R . .
C7 C -0.0819(4) 0.34363(18) 0.5045(2) 0.0493(9) Uani 1 1 d . A .
H7A H -0.1498 0.3722 0.4895 0.074 Uiso 1 1 calc R . .
H7B H -0.0937 0.3039 0.4694 0.074 Uiso 1 1 calc R . .
H7C H -0.0184 0.3709 0.5007 0.074 Uiso 1 1 calc R . .
C8 C -0.0617(3) 0.53449(18) 0.79461(19) 0.0463(8) Uani 1 1 d . . .
H8 H -0.1442 0.5350 0.7865 0.056 Uiso 1 1 calc R A .
C9 C -0.0088(3) 0.51248(18) 0.87848(18) 0.0400(7) Uani 1 1 d . A .
H9A H 0.0730 0.5098 0.8912 0.060 Uiso 1 1 calc R . .
H9B H -0.0380 0.4672 0.8860 0.060 Uiso 1 1 calc R . .
H9C H -0.0270 0.5461 0.9128 0.060 Uiso 1 1 calc R . .
C10 C -0.0360(4) 0.60643(19) 0.7791(2) 0.0590(11) Uani 1 1 d . A .
H10A H 0.0455 0.6135 0.7985 0.089 Uiso 1 1 calc R . .
H10B H -0.0718 0.6381 0.8059 0.089 Uiso 1 1 calc R . .
H10C H -0.0648 0.6153 0.7228 0.089 Uiso 1 1 calc R . .
C11 C 0.1391(3) 0.52034(15) 0.73406(17) 0.0354(6) Uani 1 1 d . A .
C12 C 0.2257(3) 0.50745(17) 0.80358(19) 0.0381(6) Uani 1 1 d . . .
H12 H 0.2172 0.4728 0.8382 0.046 Uiso 1 1 calc R A .
C13 C 0.3247(3) 0.54530(18) 0.8224(2) 0.0429(7) Uani 1 1 d . A .
H13 H 0.3840 0.5361 0.8697 0.051 Uiso 1 1 calc R . .
C14 C 0.3371(3) 0.5963(2) 0.7726(2) 0.0497(9) Uani 1 1 d . . .
H14 H 0.4038 0.6232 0.7864 0.060 Uiso 1 1 calc R A .
C15 C 0.2528(4) 0.6077(2) 0.7032(2) 0.0625(11) Uani 1 1 d . A .
H15 H 0.2621 0.6422 0.6687 0.075 Uiso 1 1 calc R . .
C16 C 0.1539(4) 0.5698(2) 0.6827(2) 0.0553(10) Uani 1 1 d . . .
H16 H 0.0968 0.5775 0.6340 0.066 Uiso 1 1 calc R A .
N21 N -0.14272(19) 0.35358(12) 0.79278(13) 0.0285(5) Uani 1 1 d . A .
C22 C -0.2141(2) 0.37043(15) 0.82709(16) 0.0297(5) Uani 1 1 d . . .
C23 C -0.3033(3) 0.42028(19) 0.78479(17) 0.0393(7) Uani 1 1 d . A .
H23 H -0.3607 0.4329 0.8055 0.047 Uiso 1 1 calc R . .
N24 N -0.3016(2) 0.44558(15) 0.72101(14) 0.0369(6) Uani 1 1 d . A .
C25 C -0.3959(3) 0.4906(2) 0.6750(2) 0.0553(11) Uani 1 1 d . . .
H25 H -0.4105 0.4800 0.6185 0.066 Uiso 1 1 calc R A .
C26 C -0.5063(4) 0.4767(3) 0.6923(3) 0.0785(16) Uani 1 1 d . A .
H26A H -0.5257 0.4278 0.6841 0.118 Uiso 1 1 calc R . .
H26B H -0.5670 0.5045 0.6571 0.118 Uiso 1 1 calc R . .
H26C H -0.4963 0.4891 0.7466 0.118 Uiso 1 1 calc R . .
C27 C -0.3618(5) 0.5635(2) 0.6871(3) 0.0741(15) Uani 1 1 d . A .
H27A H -0.2917 0.5701 0.6756 0.111 Uiso 1 1 calc R . .
H27B H -0.3502 0.5763 0.7415 0.111 Uiso 1 1 calc R . .
H27C H -0.4209 0.5924 0.6522 0.111 Uiso 1 1 calc R . .
C28 C -0.0511(2) 0.30452(15) 0.83165(16) 0.0298(5) Uani 1 1 d . . .
H28 H -0.0534 0.2947 0.8853 0.036 Uiso 1 1 calc R A .
C29 C 0.0634(2) 0.33462(17) 0.83910(18) 0.0353(6) Uani 1 1 d . A .
H29A H 0.0685 0.3422 0.7869 0.053 Uiso 1 1 calc R . .
H29B H 0.1225 0.3025 0.8680 0.053 Uiso 1 1 calc R . .
H29C H 0.0731 0.3785 0.8672 0.053 Uiso 1 1 calc R . .
C30 C -0.0713(3) 0.23770(16) 0.78575(19) 0.0373(6) Uani 1 1 d . A .
H30A H -0.1417 0.2169 0.7867 0.056 Uiso 1 1 calc R . .
H30B H -0.0089 0.2059 0.8093 0.056 Uiso 1 1 calc R . .
H30C H -0.0765 0.2471 0.7316 0.056 Uiso 1 1 calc R . .
C31 C -0.2195(2) 0.34660(15) 0.90364(16) 0.0292(5) Uani 1 1 d . A .
C32 C -0.2210(2) 0.39629(16) 0.95821(17) 0.0327(6) Uani 1 1 d . . .
H32 H -0.2146 0.4436 0.9470 0.039 Uiso 1 1 calc R A .
C33 C -0.2319(3) 0.37704(18) 1.02910(18) 0.0371(6) Uani 1 1 d . A .
H33 H -0.2318 0.4112 1.0666 0.044 Uiso 1 1 calc R . .
C34 C -0.2427(3) 0.30865(18) 1.04539(19) 0.0405(7) Uani 1 1 d . . .
H34 H -0.2497 0.2958 1.0942 0.049 Uiso 1 1 calc R A .
C35 C -0.2434(3) 0.25870(18) 0.9908(2) 0.0446(8) Uani 1 1 d . A .
H35 H -0.2522 0.2116 1.0018 0.053 Uiso 1 1 calc R . .
C36 C -0.2313(3) 0.27717(16) 0.92006(19) 0.0377(6) Uani 1 1 d . . .
H36 H -0.2309 0.2428 0.8829 0.045 Uiso 1 1 calc R A .
P40 P -0.21999(8) 0.54049(4) 0.51608(5) 0.0408(2) Uani 1 1 d . . .
F41 F -0.22174(17) 0.48595(9) 0.58545(10) 0.0399(4) Uani 1 1 d . A .
F42 F -0.26217(18) 0.48039(10) 0.45442(11) 0.0456(5) Uani 1 1 d . A .
F43 F -0.2189(2) 0.59338(11) 0.44830(12) 0.0543(5) Uani 1 1 d . A .
F44 F -0.1774(3) 0.59873(12) 0.58017(14) 0.0848(10) Uani 1 1 d . A .
F45 F -0.09365(19) 0.51924(13) 0.52897(15) 0.0613(6) Uani 1 1 d . A .
F46 F -0.3468(2) 0.55985(14) 0.50556(14) 0.0692(8) Uani 1 1 d . A .
O51 O -0.2925(13) 0.3386(9) 0.6167(6) 0.0354(7) Uani 0.727(9) 1 d PD A 1
C52 C -0.3364(5) 0.2770(3) 0.6426(4) 0.0395(15) Uani 0.727(9) 1 d PD A 1
H52A H -0.3620 0.2880 0.6874 0.047 Uiso 0.727(9) 1 calc PR A 1
H52B H -0.2775 0.2412 0.6590 0.047 Uiso 0.727(9) 1 calc PR A 1
C53 C -0.4340(4) 0.2521(3) 0.5739(3) 0.0385(10) Uani 0.727(9) 1 d PD A 1
H53A H -0.4124 0.2115 0.5489 0.046 Uiso 0.727(9) 1 calc PR A 1
H53B H -0.4992 0.2398 0.5904 0.046 Uiso 0.727(9) 1 calc PR A 1
C54 C -0.4603(11) 0.3122(7) 0.5200(5) 0.082(4) Uani 0.727(9) 1 d PD A 1
H54A H -0.4889 0.2966 0.4649 0.098 Uiso 0.727(9) 1 calc PR A 1
H54B H -0.5180 0.3417 0.5302 0.098 Uiso 0.727(9) 1 calc PR A 1
C55 C -0.3580(17) 0.3493(10) 0.5344(9) 0.067(3) Uani 0.727(9) 1 d PD A 1
H55A H -0.3735 0.3989 0.5237 0.080 Uiso 0.727(9) 1 calc PR A 1
H55B H -0.3162 0.3320 0.5005 0.080 Uiso 0.727(9) 1 calc PR A 1
P60 P 0.67442(12) 0.60529(6) 0.94218(6) 0.0350(3) Uani 0.839(3) 1 d PD B 1
F61 F 0.7252(3) 0.67491(18) 0.9880(2) 0.0514(8) Uani 0.839(3) 1 d PD B 1
F62 F 0.6165(3) 0.64956(14) 0.86524(14) 0.0584(8) Uani 0.839(3) 1 d PD B 1
F63 F 0.6212(3) 0.53638(13) 0.89591(16) 0.0617(8) Uani 0.839(3) 1 d PD B 1
F64 F 0.7308(4) 0.5616(2) 1.0194(2) 0.0683(8) Uani 0.839(3) 1 d PD B 1
F65 F 0.7811(3) 0.59439(19) 0.9169(2) 0.0813(11) Uani 0.839(3) 1 d PD B 1
F66 F 0.5648(2) 0.61515(17) 0.96672(19) 0.0643(8) Uani 0.839(3) 1 d PD B 1
P60X P 0.7175(6) 0.6121(3) 0.9467(4) 0.0350(3) Uani 0.161(3) 1 d PD B 2
F61X F 0.7093(18) 0.6776(8) 0.9988(11) 0.0514(8) Uani 0.161(3) 1 d PD B 2
F62X F 0.6872(14) 0.6605(6) 0.8720(6) 0.0584(8) Uani 0.161(3) 1 d PD B 2
F63X F 0.7169(13) 0.5465(5) 0.8929(7) 0.0617(8) Uani 0.161(3) 1 d PD B 2
F64X F 0.7446(19) 0.5636(11) 1.0212(9) 0.0683(8) Uani 0.161(3) 1 d PD B 2
F65X F 0.8443(8) 0.6258(8) 0.9625(10) 0.0813(11) Uani 0.161(3) 1 d PD B 2
F66X F 0.5854(8) 0.6000(8) 0.9299(9) 0.0643(8) Uani 0.161(3) 1 d PD B 2
O51X O -0.289(4) 0.340(3) 0.6122(16) 0.0354(7) Uani 0.273(9) 1 d PD A 2
C52X C -0.3533(14) 0.2940(12) 0.6455(12) 0.0395(15) Uani 0.273(9) 1 d PD A 2
H52C H -0.3670 0.3162 0.6907 0.047 Uiso 0.273(9) 1 calc PR A 2
H52D H -0.3122 0.2504 0.6631 0.047 Uiso 0.273(9) 1 calc PR A 2
C53X C -0.4638(11) 0.2806(8) 0.5807(8) 0.0385(10) Uani 0.273(9) 1 d PD A 2
H53C H -0.4857 0.2315 0.5791 0.046 Uiso 0.273(9) 1 calc PR A 2
H53D H -0.5250 0.3095 0.5869 0.046 Uiso 0.273(9) 1 calc PR A 2
C54X C -0.436(3) 0.300(2) 0.5094(11) 0.082(4) Uani 0.273(9) 1 d PD A 2
H54C H -0.3972 0.2623 0.4924 0.098 Uiso 0.273(9) 1 calc PR A 2
H54D H -0.5049 0.3127 0.4659 0.098 Uiso 0.273(9) 1 calc PR A 2
C55X C -0.364(5) 0.359(3) 0.534(3) 0.067(3) Uani 0.273(9) 1 d PD A 2
H55C H -0.4072 0.4007 0.5361 0.080 Uiso 0.273(9) 1 calc PR A 2
H55D H -0.3201 0.3670 0.4982 0.080 Uiso 0.273(9) 1 calc PR A 2
O71 O -0.4803(5) 0.3202(5) 0.7955(4) 0.0430(9) Uiso 0.414(4) 1 d PD C 1
C72 C -0.5694(8) 0.2796(8) 0.7453(7) 0.0635(17) Uiso 0.414(4) 1 d PD C 1
H72A H -0.5602 0.2303 0.7600 0.076 Uiso 0.414(4) 1 calc PR C 1
H72B H -0.5739 0.2845 0.6899 0.076 Uiso 0.414(4) 1 calc PR C 1
C73 C -0.6734(7) 0.3106(6) 0.7595(7) 0.0580(17) Uiso 0.414(4) 1 d PD C 1
H73A H -0.7009 0.3518 0.7266 0.070 Uiso 0.414(4) 1 calc PR C 1
H73B H -0.7350 0.2765 0.7492 0.070 Uiso 0.414(4) 1 calc PR C 1
C74 C -0.6302(9) 0.3285(9) 0.8411(7) 0.0603(15) Uiso 0.414(4) 1 d PD C 1
H74A H -0.6818 0.3603 0.8552 0.072 Uiso 0.414(4) 1 calc PR C 1
H74B H -0.6191 0.2869 0.8743 0.072 Uiso 0.414(4) 1 calc PR C 1
C75 C -0.5255(7) 0.3611(5) 0.8493(5) 0.0472(14) Uiso 0.414(4) 1 d PD C 1
H75A H -0.4741 0.3585 0.9039 0.057 Uiso 0.414(4) 1 calc PR C 1
H75B H -0.5365 0.4099 0.8330 0.057 Uiso 0.414(4) 1 calc PR C 1
O71X O -0.4942(8) 0.3460(6) 0.7791(6) 0.0430(9) Uiso 0.257(6) 1 d PD D 2
C72X C -0.5826(12) 0.3019(12) 0.7305(9) 0.0635(17) Uiso 0.257(6) 1 d PD D 2
H72C H -0.5670 0.2525 0.7427 0.076 Uiso 0.257(6) 1 calc PR D 2
H72D H -0.5975 0.3100 0.6741 0.076 Uiso 0.257(6) 1 calc PR D 2
C73X C -0.6776(10) 0.3294(10) 0.7584(10) 0.0580(17) Uiso 0.257(6) 1 d PD D 2
H73C H -0.7079 0.3731 0.7315 0.070 Uiso 0.257(6) 1 calc PR D 2
H73D H -0.7395 0.2955 0.7475 0.070 Uiso 0.257(6) 1 calc PR D 2
C74X C -0.6281(12) 0.3402(15) 0.8404(10) 0.0603(15) Uiso 0.257(6) 1 d PD D 2
H74C H -0.6537 0.3847 0.8552 0.072 Uiso 0.257(6) 1 calc PR D 2
H74D H -0.6507 0.3030 0.8695 0.072 Uiso 0.257(6) 1 calc PR D 2
C75X C -0.5108(11) 0.3406(9) 0.8584(6) 0.0472(14) Uiso 0.257(6) 1 d PD D 2
H75C H -0.4772 0.2976 0.8855 0.057 Uiso 0.257(6) 1 calc PR D 2
H75D H -0.4767 0.3804 0.8919 0.057 Uiso 0.257(6) 1 calc PR D 2
O71Y O -0.4813(6) 0.2968(4) 0.7911(5) 0.0430(9) Uiso 0.330(5) 1 d PD E 3
C72Y C -0.5876(10) 0.2866(12) 0.7304(6) 0.0635(17) Uiso 0.330(5) 1 d PD E 3
H72E H -0.5842 0.2515 0.6916 0.076 Uiso 0.330(5) 1 calc PR E 3
H72F H -0.6207 0.3299 0.7038 0.076 Uiso 0.330(5) 1 calc PR E 3
C73Y C -0.6456(9) 0.2605(6) 0.7875(7) 0.0580(17) Uiso 0.330(5) 1 d PD E 3
H73E H -0.7275 0.2548 0.7612 0.070 Uiso 0.330(5) 1 calc PR E 3
H73F H -0.6131 0.2161 0.8114 0.070 Uiso 0.330(5) 1 calc PR E 3
C74Y C -0.6220(9) 0.3147(9) 0.8447(8) 0.0603(15) Uiso 0.330(5) 1 d PD E 3
H74E H -0.6459 0.3607 0.8217 0.072 Uiso 0.330(5) 1 calc PR E 3
H74F H -0.6526 0.3055 0.8876 0.072 Uiso 0.330(5) 1 calc PR E 3
C75Y C -0.5037(8) 0.3040(7) 0.8668(5) 0.0472(14) Uiso 0.330(5) 1 d PD E 3
H75E H -0.4813 0.2617 0.8988 0.057 Uiso 0.330(5) 1 calc PR E 3
H75F H -0.4621 0.3437 0.8971 0.057 Uiso 0.330(5) 1 calc PR E 3
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N4 Ni1 N24 172.41(10) . . ?
N4 Ni1 N1 80.42(9) . . ?
N24 Ni1 N1 100.35(10) . . ?
N4 Ni1 N21 106.86(9) . . ?
N24 Ni1 N21 80.66(10) . . ?
N1 Ni1 N21 94.25(9) . . ?
N4 Ni1 O51X 90.1(12) . . ?
N24 Ni1 O51X 87.7(14) . . ?
N1 Ni1 O51X 166.0(8) . . ?
N21 Ni1 O51X 98.4(11) . . ?
N4 Ni1 O51 92.4(5) . . ?
N24 Ni1 O51 85.6(5) . . ?
N1 Ni1 O51 168.8(3) . . ?
N21 Ni1 O51 96.0(4) . . ?
O51X Ni1 O51 2.9(10) . . ?
N4 Ni1 F41 84.20(8) . . ?
N24 Ni1 F41 88.41(9) . . ?
N1 Ni1 F41 82.33(8) . . ?
N21 Ni1 F41 167.80(8) . . ?
O51X Ni1 F41 86.5(13) . . ?
O51 Ni1 F41 88.5(5) . . ?
C2 N1 C8 125.3(3) . . ?
C2 N1 Ni1 112.08(19) . . ?
C8 N1 Ni1 122.6(2) . . ?
N1 C2 C11 128.8(3) . . ?
N1 C2 C3 115.6(3) . . ?
C11 C2 C3 115.6(2) . . ?
N4 C3 C2 118.7(3) . . ?
C3 N4 C5 119.6(2) . . ?
C3 N4 Ni1 112.14(18) . . ?
C5 N4 Ni1 127.65(19) . . ?
N4 C5 C6 111.8(3) . . ?
N4 C5 C7 110.6(2) . . ?
C6 C5 C7 110.8(3) . . ?
C10 C8 N1 115.8(3) . . ?
C10 C8 C9 114.0(3) . . ?
N1 C8 C9 112.9(3) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 C2 120.4(3) . . ?
C16 C11 C2 120.0(3) . . ?
C13 C12 C11 120.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C15 C14 C13 119.6(3) . . ?
C14 C15 C16 121.0(4) . . ?
C15 C16 C11 119.5(4) . . ?
C22 N21 C28 119.3(2) . . ?
C22 N21 Ni1 111.27(19) . . ?
C28 N21 Ni1 129.25(17) . . ?
N21 C22 C31 128.6(3) . . ?
N21 C22 C23 116.3(3) . . ?
C31 C22 C23 115.1(2) . . ?
N24 C23 C22 119.1(3) . . ?
C23 N24 C25 119.4(3) . . ?
C23 N24 Ni1 112.5(2) . . ?
C25 N24 Ni1 127.7(2) . . ?
C27 C25 N24 109.9(3) . . ?
C27 C25 C26 112.0(4) . . ?
N24 C25 C26 112.9(3) . . ?
N21 C28 C30 109.0(2) . . ?
N21 C28 C29 111.2(2) . . ?
C30 C28 C29 111.2(2) . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 C22 117.7(3) . . ?
C36 C31 C22 122.6(3) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 120.4(3) . . ?
C33 C34 C35 120.0(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 119.8(3) . . ?
F42 P40 F44 177.97(12) . . ?
F42 P40 F45 89.97(13) . . ?
F44 P40 F45 89.80(18) . . ?
F42 P40 F46 89.95(14) . . ?
F44 P40 F46 90.20(18) . . ?
F45 P40 F46 177.91(13) . . ?
F42 P40 F43 90.99(11) . . ?
F44 P40 F43 91.03(12) . . ?
F45 P40 F43 91.06(13) . . ?
F46 P40 F43 91.03(13) . . ?
F42 P40 F41 88.78(10) . . ?
F44 P40 F41 89.20(11) . . ?
F45 P40 F41 89.13(11) . . ?
F46 P40 F41 88.78(12) . . ?
F43 P40 F41 179.70(15) . . ?
P40 F41 Ni1 164.30(12) . . ?
C52 O51 C55 107.4(4) . . ?
C52 O51 Ni1 126.6(7) . . ?
C55 O51 Ni1 125.5(10) . . ?
O51 C52 C53 106.9(3) . . ?
C54 C53 C52 103.5(4) . . ?
C55 C54 C53 106.5(8) . . ?
C54 C55 O51 106.8(6) . . ?
F65 P60 F64 90.4(2) . . ?
F65 P60 F66 178.9(2) . . ?
F64 P60 F66 89.7(2) . . ?
F65 P60 F62 90.4(2) . . ?
F64 P60 F62 179.2(2) . . ?
F66 P60 F62 89.44(18) . . ?
F65 P60 F63 89.2(2) . . ?
F64 P60 F63 90.2(2) . . ?
F66 P60 F63 89.71(19) . . ?
F62 P60 F63 90.04(15) . . ?
F65 P60 F61 91.8(2) . . ?
F64 P60 F61 90.45(19) . . ?
F66 P60 F61 89.36(18) . . ?
F62 P60 F61 89.31(18) . . ?
F63 P60 F61 178.9(2) . . ?
F65X P60X F62X 90.0(8) . . ?
F65X P60X F64X 91.4(8) . . ?
F62X P60X F64X 178.6(10) . . ?
F65X P60X F63X 92.7(7) . . ?
F62X P60X F63X 90.0(6) . . ?
F64X P60X F63X 90.2(8) . . ?
F65X P60X F66X 178.5(8) . . ?
F62X P60X F66X 89.0(7) . . ?
F64X P60X F66X 89.7(8) . . ?
F63X P60X F66X 88.4(7) . . ?
F65X P60X F61X 90.9(8) . . ?
F62X P60X F61X 89.3(8) . . ?
F64X P60X F61X 90.4(8) . . ?
F63X P60X F61X 176.3(9) . . ?
F66X P60X F61X 88.0(8) . . ?
C52X O51X C55X 106.6(11) . . ?
C52X O51X Ni1 118.3(14) . . ?
C55X O51X Ni1 124(3) . . ?
O51X C52X C53X 106.1(8) . . ?
C54X C53X C52X 102.1(9) . . ?
C55X C54X C53X 103.9(16) . . ?
C54X C55X O51X 103.9(14) . . ?
C72 O71 C75 108.6(5) . . ?
O71 C72 C73 102.2(7) . . ?
C74 C73 C72 102.2(7) . . ?
C75 C74 C73 103.8(7) . . ?
C74 C75 O71 103.4(7) . . ?
C72X O71X C75X 102.5(8) . . ?
O71X C72X C73X 96.9(9) . . ?
C74X C73X C72X 105.9(9) . . ?
C75X C74X C73X 108.0(8) . . ?
C74X C75X O71X 104.0(8) . . ?
C72Y O71Y C75Y 107.8(6) . . ?
O71Y C72Y C73Y 93.4(8) . . ?
C74Y C73Y C72Y 102.3(9) . . ?
C75Y C74Y C73Y 92.5(8) . . ?
C74Y C75Y O71Y 104.6(7) . . ?
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 N4 2.043(2) . ?
Ni1 N24 2.044(2) . ?
Ni1 N1 2.084(3) . ?
Ni1 N21 2.095(2) . ?
Ni1 O51X 2.126(8) . ?
Ni1 O51 2.130(3) . ?
Ni1 F41 2.3179(17) . ?
N1 C2 1.289(4) . ?
N1 C8 1.483(4) . ?
C2 C11 1.492(4) . ?
C2 C3 1.496(4) . ?
C3 N4 1.267(4) . ?
N4 C5 1.495(3) . ?
C5 C6 1.523(5) . ?
C5 C7 1.531(4) . ?
C8 C10 1.482(5) . ?
C8 C9 1.507(5) . ?
C11 C12 1.391(5) . ?
C11 C16 1.391(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.371(6) . ?
C15 C16 1.388(6) . ?
N21 C22 1.292(3) . ?
N21 C28 1.484(3) . ?
C22 C31 1.485(4) . ?
C22 C23 1.490(4) . ?
C23 N24 1.262(4) . ?
N24 C25 1.489(4) . ?
C25 C27 1.475(7) . ?
C25 C26 1.547(6) . ?
C28 C30 1.517(4) . ?
C28 C29 1.520(4) . ?
C31 C32 1.386(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.377(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.387(5) . ?
P40 F42 1.582(2) . ?
P40 F44 1.583(2) . ?
P40 F45 1.585(3) . ?
P40 F46 1.589(3) . ?
P40 F43 1.605(2) . ?
P40 F41 1.6495(19) . ?
O51 C52 1.457(7) . ?
O51 C55 1.462(6) . ?
C52 C53 1.513(6) . ?
C53 C54 1.489(11) . ?
C54 C55 1.423(11) . ?
P60 F65 1.569(3) . ?
P60 F64 1.590(3) . ?
P60 F66 1.595(3) . ?
P60 F62 1.595(2) . ?
P60 F63 1.604(3) . ?
P60 F61 1.606(3) . ?
P60X F65X 1.550(8) . ?
P60X F62X 1.588(8) . ?
P60X F64X 1.589(8) . ?
P60X F63X 1.601(8) . ?
P60X F66X 1.607(8) . ?
P60X F61X 1.608(8) . ?
O51X C52X 1.459(10) . ?
O51X C55X 1.467(10) . ?
C52X C53X 1.519(9) . ?
C53X C54X 1.495(14) . ?
C54X C55X 1.432(14) . ?
O71 C72 1.427(9) . ?
O71 C75 1.506(8) . ?
C72 C73 1.538(11) . ?
C73 C74 1.439(9) . ?
C74 C75 1.426(9) . ?
O71X C72X 1.450(10) . ?
O71X C75X 1.521(9) . ?
C72X C73X 1.539(12) . ?
C73X C74X 1.424(10) . ?
C74X C75X 1.404(10) . ?
O71Y C72Y 1.440(9) . ?
O71Y C75Y 1.495(8) . ?
C72Y C73Y 1.536(12) . ?
C73Y C74Y 1.439(10) . ?
C74Y C75Y 1.425(10) . ?
