#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519753.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_1519753
loop_
_publ_author_name
'Butler, Ian R.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C46H38Cl2FeNiP3, CHCl3
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1106
_journal_year                    2005
_chemical_formula_moiety         'C46 H38 Cl2 Fe Ni P3, C H Cl3'
_chemical_formula_sum            'C47 H39 Cl5 Fe Ni P3'
_chemical_formula_weight         988.50
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6819(2)
_cell_length_b                   28.4913(6)
_cell_length_c                   15.1257(3)
_cell_measurement_reflns_used    10057
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4402.56(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48691
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         10068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+7.1711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                7882
_reflns_number_total             10068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1106.cif
_cod_data_source_block           2005src1040
_cod_depositor_comments
;
Citation :
Butler, Ian R. and Coles, Simon J. and Hursthouse, Michael B. (2005) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1106)

More at:
http://ecrystals.chem.soton.ac.uk/1106/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519753
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
C47 C 0.8795(4) 0.16341(16) 0.9951(3) 0.0461(10) Uani 1 1 d . . .
Cl3 Cl 0.9212(4) 0.1241(2) 1.0921(4) 0.0492(13) Uani 0.63(4) 1 d P A 1
Cl4 Cl 0.8017(3) 0.21221(8) 1.0243(3) 0.1194(13) Uani 0.740(7) 1 d P A 1
Cl5 Cl 0.7574(12) 0.1391(4) 0.9024(2) 0.092(3) Uani 0.517(18) 1 d P A 1
Cl3' Cl 0.9100(18) 0.1437(18) 1.0964(5) 0.098(7) Uani 0.37(4) 1 d P A 2
Cl4' Cl 0.7794(5) 0.2108(2) 0.9462(8) 0.088(3) Uani 0.260(7) 1 d P A 2
Cl5' Cl 0.8226(9) 0.1255(2) 0.9048(3) 0.0928(15) Uani 0.483(18) 1 d P A 2
C1 C 0.7747(3) 0.12440(10) 0.3653(2) 0.0196(6) Uani 1 1 d . . .
C2 C 0.7246(3) 0.12375(11) 0.2667(2) 0.0229(6) Uani 1 1 d . . .
H2 H 0.7163 0.0967 0.2286 0.028 Uiso 1 1 calc R . .
C3 C 0.6896(3) 0.17001(12) 0.2353(2) 0.0260(7) Uani 1 1 d . . .
H3 H 0.6533 0.1793 0.1727 0.031 Uiso 1 1 calc R . .
C4 C 0.7179(3) 0.20019(11) 0.3133(2) 0.0261(7) Uani 1 1 d . . .
H4 H 0.7042 0.2332 0.3121 0.031 Uiso 1 1 calc R . .
C5 C 0.7705(3) 0.17221(11) 0.3938(2) 0.0231(6) Uani 1 1 d . . .
H5 H 0.7980 0.1834 0.4557 0.028 Uiso 1 1 calc R . .
C6 C 0.4032(3) 0.12109(10) 0.2736(2) 0.0178(6) Uani 1 1 d . . .
C7 C 0.3954(3) 0.17116(10) 0.2833(2) 0.0179(6) Uani 1 1 d . . .
C8 C 0.4544(3) 0.18292(11) 0.3781(2) 0.0197(6) Uani 1 1 d . . .
H8 H 0.4631 0.2135 0.4041 0.024 Uiso 1 1 calc R . .
C9 C 0.4977(3) 0.14018(11) 0.4265(2) 0.0207(6) Uani 1 1 d . . .
H9 H 0.5402 0.1375 0.4909 0.025 Uiso 1 1 calc R . .
C10 C 0.4672(3) 0.10224(11) 0.3628(2) 0.0203(6) Uani 1 1 d . . .
H10 H 0.4861 0.0701 0.3771 0.024 Uiso 1 1 calc R . .
C11 C 0.7712(3) 0.07324(11) 0.5302(2) 0.0211(6) Uani 1 1 d . . .
C12 C 0.8054(3) 0.10788(12) 0.5978(2) 0.0282(7) Uani 1 1 d . . .
H12 H 0.8658 0.1316 0.5934 0.034 Uiso 1 1 calc R . .
C13 C 0.7535(3) 0.10825(12) 0.6701(2) 0.0321(8) Uani 1 1 d . . .
H13 H 0.7781 0.1322 0.7155 0.038 Uiso 1 1 calc R . .
C14 C 0.6651(3) 0.07399(13) 0.6781(2) 0.0330(8) Uani 1 1 d . . .
H14 H 0.6282 0.0746 0.7281 0.040 Uiso 1 1 calc R . .
C15 C 0.6315(3) 0.03879(12) 0.6122(2) 0.0328(8) Uani 1 1 d . . .
H15 H 0.5716 0.0150 0.6172 0.039 Uiso 1 1 calc R . .
C16 C 0.6845(3) 0.03816(11) 0.5393(2) 0.0265(7) Uani 1 1 d . . .
H16 H 0.6619 0.0136 0.4950 0.032 Uiso 1 1 calc R . .
C17 C 1.0067(3) 0.08399(11) 0.4810(2) 0.0228(6) Uani 1 1 d . . .
C18 C 1.0722(3) 0.11659(12) 0.4440(2) 0.0254(7) Uani 1 1 d . . .
H18 H 1.0249 0.1354 0.3933 0.031 Uiso 1 1 calc R . .
C19 C 1.2074(3) 0.12236(13) 0.4802(2) 0.0313(8) Uani 1 1 d . . .
H19 H 1.2514 0.1453 0.4549 0.038 Uiso 1 1 calc R . .
C20 C 1.2768(3) 0.09475(12) 0.5527(2) 0.0312(8) Uani 1 1 d . . .
H20 H 1.3691 0.0981 0.5765 0.037 Uiso 1 1 calc R . .
C21 C 1.2121(3) 0.06224(12) 0.5906(2) 0.0332(8) Uani 1 1 d . . .
H21 H 1.2596 0.0436 0.6413 0.040 Uiso 1 1 calc R . .
C22 C 1.0777(3) 0.05669(11) 0.5548(2) 0.0271(7) Uani 1 1 d . . .
H22 H 1.0338 0.0340 0.5810 0.033 Uiso 1 1 calc R . .
C23 C 0.1773(3) 0.23206(11) 0.2075(2) 0.0270(7) Uani 1 1 d . . .
C24 C 0.1236(3) 0.21202(12) 0.2720(3) 0.0331(8) Uani 1 1 d . . .
H24 H 0.1604 0.1840 0.3031 0.040 Uiso 1 1 calc R . .
C25 C 0.0174(3) 0.23248(14) 0.2911(3) 0.0460(10) Uani 1 1 d . . .
H25 H -0.0174 0.2190 0.3363 0.055 Uiso 1 1 calc R . .
C26 C -0.0384(4) 0.27247(16) 0.2448(4) 0.0627(14) Uani 1 1 d . . .
H26 H -0.1129 0.2860 0.2570 0.075 Uiso 1 1 calc R . .
C27 C 0.0139(4) 0.29280(17) 0.1808(4) 0.0688(16) Uani 1 1 d . . .
H27 H -0.0242 0.3205 0.1493 0.083 Uiso 1 1 calc R . .
C28 C 0.1229(4) 0.27280(14) 0.1622(3) 0.0460(10) Uani 1 1 d . . .
H28 H 0.1595 0.2871 0.1186 0.055 Uiso 1 1 calc R . .
C29 C 0.4228(3) 0.25055(10) 0.1696(2) 0.0219(6) Uani 1 1 d . . .
C30 C 0.4587(3) 0.28451(11) 0.2388(2) 0.0252(7) Uani 1 1 d . . .
H30 H 0.4197 0.2844 0.2878 0.030 Uiso 1 1 calc R . .
C31 C 0.5511(3) 0.31849(11) 0.2365(2) 0.0281(7) Uani 1 1 d . . .
H31 H 0.5765 0.3413 0.2842 0.034 Uiso 1 1 calc R . .
C32 C 0.6057(3) 0.31877(11) 0.1643(2) 0.0304(8) Uani 1 1 d . . .
H32 H 0.6684 0.3421 0.1621 0.036 Uiso 1 1 calc R . .
C33 C 0.5699(3) 0.28532(12) 0.0948(2) 0.0295(7) Uani 1 1 d . . .
H33 H 0.6081 0.2858 0.0454 0.035 Uiso 1 1 calc R . .
C34 C 0.4788(3) 0.25120(11) 0.0972(2) 0.0254(7) Uani 1 1 d . . .
H34 H 0.4545 0.2283 0.0497 0.030 Uiso 1 1 calc R . .
C35 C 0.2092(3) 0.05532(11) 0.1769(2) 0.0214(6) Uani 1 1 d . . .
C36 C 0.1659(3) 0.01838(11) 0.1152(2) 0.0287(7) Uani 1 1 d . . .
H36 H 0.2018 0.0142 0.0653 0.034 Uiso 1 1 calc R . .
C37 C 0.0706(3) -0.01240(13) 0.1262(2) 0.0348(8) Uani 1 1 d . . .
H37 H 0.0402 -0.0371 0.0831 0.042 Uiso 1 1 calc R . .
C38 C 0.0201(3) -0.00698(13) 0.1998(3) 0.0350(8) Uani 1 1 d . . .
H38 H -0.0439 -0.0284 0.2080 0.042 Uiso 1 1 calc R . .
C39 C 0.0622(3) 0.02929(13) 0.2615(3) 0.0351(8) Uani 1 1 d . . .
H39 H 0.0269 0.0330 0.3119 0.042 Uiso 1 1 calc R . .
C40 C 0.1567(3) 0.06065(12) 0.2501(2) 0.0275(7) Uani 1 1 d . . .
H40 H 0.1851 0.0857 0.2926 0.033 Uiso 1 1 calc R . .
C41 C 0.4534(3) 0.06141(11) 0.1315(2) 0.0250(7) Uani 1 1 d . . .
C42 C 0.5131(3) 0.07825(14) 0.0671(2) 0.0346(8) Uani 1 1 d . . .
H42 H 0.4846 0.1069 0.0354 0.042 Uiso 1 1 calc R . .
C43 C 0.6146(4) 0.05279(17) 0.0496(3) 0.0474(11) Uani 1 1 d . . .
H43 H 0.6552 0.0639 0.0055 0.057 Uiso 1 1 calc R . .
C44 C 0.6562(4) 0.01134(17) 0.0963(3) 0.0498(11) Uani 1 1 d . . .
H44 H 0.7258 -0.0058 0.0845 0.060 Uiso 1 1 calc R . .
C45 C 0.5973(4) -0.00515(15) 0.1598(3) 0.0484(11) Uani 1 1 d . . .
H45 H 0.6264 -0.0337 0.1915 0.058 Uiso 1 1 calc R . .
C46 C 0.4955(3) 0.01975(13) 0.1778(2) 0.0331(8) Uani 1 1 d . . .
H46 H 0.4550 0.0082 0.2217 0.040 Uiso 1 1 calc R . .
P1 P 0.83188(8) 0.07082(3) 0.42876(6) 0.02274(18) Uani 1 1 d . . .
P2 P 0.31361(7) 0.20356(3) 0.18020(5) 0.02073(17) Uani 1 1 d . . .
P3 P 0.32965(7) 0.09681(3) 0.16049(5) 0.01952(16) Uani 1 1 d . . .
Cl1 Cl 0.17085(9) 0.21498(3) -0.02177(6) 0.0369(2) Uani 1 1 d . . .
Cl2 Cl 0.18301(8) 0.10282(3) -0.04483(5) 0.0342(2) Uani 1 1 d . . .
Fe1 Fe 0.58644(4) 0.149707(14) 0.32523(3) 0.01738(10) Uani 1 1 d . . .
Ni1 Ni 0.25154(4) 0.154391(14) 0.06758(3) 0.02428(11) Uani 1 1 d . . .
H47 H 0.961(5) 0.1700(17) 0.973(3) 0.074(15) Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
Cl3' C47 Cl5' 118.5(17) . .
Cl3' C47 Cl4 91.0(19) . .
Cl5' C47 Cl4 128.5(4) . .
Cl3' C47 Cl4' 128.0(18) . .
Cl5' C47 Cl4' 96.9(5) . .
Cl3' C47 Cl5 122.1(10) . .
Cl4 C47 Cl5 102.7(6) . .
Cl4' C47 Cl5 75.3(6) . .
Cl5' C47 Cl3 101.8(4) . .
Cl4 C47 Cl3 108.3(3) . .
Cl4' C47 Cl3 143.5(4) . .
Cl5 C47 Cl3 110.9(4) . .
Cl3' C47 H47 115(3) . .
Cl5' C47 H47 90(3) . .
Cl4 C47 H47 116(3) . .
Cl4' C47 H47 101(3) . .
Cl5 C47 H47 108(3) . .
Cl3 C47 H47 110(3) . .
C2 C1 C5 106.9(3) . .
C2 C1 P1 120.5(2) . .
C5 C1 P1 132.6(2) . .
C2 C1 Fe1 70.18(16) . .
C5 C1 Fe1 68.97(16) . .
P1 C1 Fe1 127.00(15) . .
C3 C2 C1 108.7(3) . .
C3 C2 Fe1 70.02(17) . .
C1 C2 Fe1 69.21(16) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
Fe1 C2 H2 126.7 . .
C2 C3 C4 108.3(3) . .
C2 C3 Fe1 69.98(17) . .
C4 C3 Fe1 69.36(17) . .
C2 C3 H3 125.8 . .
C4 C3 H3 125.8 . .
Fe1 C3 H3 126.4 . .
C3 C4 C5 107.8(3) . .
C3 C4 Fe1 70.34(18) . .
C5 C4 Fe1 69.07(17) . .
C3 C4 H4 126.1 . .
C5 C4 H4 126.1 . .
Fe1 C4 H4 126.1 . .
C4 C5 C1 108.3(3) . .
C4 C5 Fe1 70.16(17) . .
C1 C5 Fe1 70.03(16) . .
C4 C5 H5 125.9 . .
C1 C5 H5 125.9 . .
Fe1 C5 H5 125.5 . .
C10 C6 C7 107.6(3) . .
C10 C6 P3 135.2(2) . .
C7 C6 P3 117.1(2) . .
C10 C6 Fe1 69.46(16) . .
C7 C6 Fe1 69.15(15) . .
P3 C6 Fe1 128.11(15) . .
C8 C7 C6 108.3(2) . .
C8 C7 P2 135.1(2) . .
C6 C7 P2 116.6(2) . .
C8 C7 Fe1 69.59(16) . .
C6 C7 Fe1 69.74(15) . .
P2 C7 Fe1 127.51(15) . .
C7 C8 C9 107.3(3) . .
C7 C8 Fe1 69.56(16) . .
C9 C8 Fe1 69.39(16) . .
C7 C8 H8 126.4 . .
C9 C8 H8 126.4 . .
Fe1 C8 H8 126.2 . .
C10 C9 C8 109.0(3) . .
C10 C9 Fe1 69.96(17) . .
C8 C9 Fe1 69.75(16) . .
C10 C9 H9 125.5 . .
C8 C9 H9 125.5 . .
Fe1 C9 H9 126.4 . .
C9 C10 C6 107.8(3) . .
C9 C10 Fe1 69.37(16) . .
C6 C10 Fe1 69.80(16) . .
C9 C10 H10 126.1 . .
C6 C10 H10 126.1 . .
Fe1 C10 H10 126.3 . .
C12 C11 C16 118.4(3) . .
C12 C11 P1 124.1(2) . .
C16 C11 P1 117.5(2) . .
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 120.7(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 119.1(3) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C16 C15 C14 120.3(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C11 120.6(3) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
C18 C17 C22 118.8(3) . .
C18 C17 P1 122.4(2) . .
C22 C17 P1 118.5(2) . .
C17 C18 C19 120.7(3) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 120.0(3) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 119.8(3) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 120.1(3) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C17 120.6(3) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
C28 C23 C24 119.4(3) . .
C28 C23 P2 120.7(3) . .
C24 C23 P2 119.9(2) . .
C25 C24 C23 120.4(3) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C26 C25 C24 120.2(4) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C27 120.0(4) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.2(4) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C23 C28 C27 119.8(4) . .
C23 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C34 C29 C30 119.6(3) . .
C34 C29 P2 121.0(2) . .
C30 C29 P2 119.2(2) . .
C31 C30 C29 120.4(3) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C32 C31 C30 119.4(3) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C31 C32 C33 120.6(3) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C34 C33 C32 120.2(3) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C29 119.8(3) . .
C33 C34 H34 120.1 . .
C29 C34 H34 120.1 . .
C40 C35 C36 119.0(3) . .
C40 C35 P3 120.3(2) . .
C36 C35 P3 120.7(2) . .
C37 C36 C35 120.6(3) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C38 C37 C36 119.8(3) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C39 C38 C37 120.2(3) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C40 120.1(3) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C35 C40 C39 120.2(3) . .
C35 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C46 C41 C42 120.0(3) . .
C46 C41 P3 120.4(2) . .
C42 C41 P3 119.4(3) . .
C43 C42 C41 119.6(4) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C44 C43 C42 120.0(4) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.3(4) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C46 120.4(4) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C41 C46 C45 119.7(4) . .
C41 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C1 P1 C11 105.34(14) . .
C1 P1 C17 101.43(14) . .
C11 P1 C17 101.27(14) . .
C7 P2 C29 107.02(13) . .
C7 P2 C23 104.53(14) . .
C29 P2 C23 105.61(14) . .
C7 P2 Ni1 108.07(10) . .
C29 P2 Ni1 117.85(11) . .
C23 P2 Ni1 112.84(11) . .
C6 P3 C41 107.27(13) . .
C6 P3 C35 104.48(13) . .
C41 P3 C35 105.44(14) . .
C6 P3 Ni1 107.74(10) . .
C41 P3 Ni1 115.76(11) . .
C35 P3 Ni1 115.34(10) . .
C5 Fe1 C9 104.46(12) . .
C5 Fe1 C7 142.16(12) . .
C9 Fe1 C7 68.45(12) . .
C5 Fe1 C8 109.13(12) . .
C9 Fe1 C8 40.86(12) . .
C7 Fe1 C8 40.85(11) . .
C5 Fe1 C10 130.63(12) . .
C9 Fe1 C10 40.66(12) . .
C7 Fe1 C10 68.82(11) . .
C8 Fe1 C10 68.99(12) . .
C5 Fe1 C6 171.36(12) . .
C9 Fe1 C6 68.43(11) . .
C7 Fe1 C6 41.11(11) . .
C8 Fe1 C6 69.05(11) . .
C10 Fe1 C6 40.74(11) . .
C5 Fe1 C1 41.00(12) . .
C9 Fe1 C1 111.15(12) . .
C7 Fe1 C1 176.79(12) . .
C8 Fe1 C1 140.75(12) . .
C10 Fe1 C1 108.70(12) . .
C6 Fe1 C1 135.68(12) . .
C5 Fe1 C4 40.78(12) . .
C9 Fe1 C4 129.63(13) . .
C7 Fe1 C4 114.14(12) . .
C8 Fe1 C4 106.10(12) . .
C10 Fe1 C4 169.32(13) . .
C6 Fe1 C4 147.68(12) . .
C1 Fe1 C4 68.68(12) . .
C5 Fe1 C2 68.15(12) . .
C9 Fe1 C2 145.08(12) . .
C7 Fe1 C2 138.30(12) . .
C8 Fe1 C2 173.33(12) . .
C10 Fe1 C2 117.53(12) . .
C6 Fe1 C2 114.58(12) . .
C1 Fe1 C2 40.61(11) . .
C4 Fe1 C2 67.74(13) . .
C5 Fe1 C3 68.12(13) . .
C9 Fe1 C3 169.88(13) . .
C7 Fe1 C3 112.79(12) . .
C8 Fe1 C3 133.52(12) . .
C10 Fe1 C3 149.45(13) . .
C6 Fe1 C3 119.55(12) . .
C1 Fe1 C3 68.20(12) . .
C4 Fe1 C3 40.29(13) . .
C2 Fe1 C3 40.00(12) . .
P2 Ni1 P3 90.48(3) . .
P2 Ni1 Cl2 177.77(4) . .
P3 Ni1 Cl2 88.49(3) . .
P2 Ni1 Cl1 87.16(3) . .
P3 Ni1 Cl1 177.38(4) . .
Cl2 Ni1 Cl1 93.83(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C47 Cl3' 1.575(18) .
C47 Cl5' 1.708(6) .
C47 Cl4 1.741(5) .
C47 Cl4' 1.747(7) .
C47 Cl5 1.754(6) .
C47 Cl3 1.795(6) .
C47 H47 1.03(5) .
C1 C2 1.430(4) .
C1 C5 1.434(4) .
C1 P1 1.812(3) .
C1 Fe1 2.054(3) .
C2 C3 1.414(4) .
C2 Fe1 2.067(3) .
C2 H2 0.9500 .
C3 C4 1.420(5) .
C3 Fe1 2.067(3) .
C3 H3 0.9500 .
C4 C5 1.426(4) .
C4 Fe1 2.054(3) .
C4 H4 0.9500 .
C5 Fe1 2.040(3) .
C5 H5 0.9500 .
C6 C10 1.428(4) .
C6 C7 1.439(4) .
C6 P3 1.799(3) .
C6 Fe1 2.053(3) .
C7 C8 1.428(4) .
C7 P2 1.803(3) .
C7 Fe1 2.045(3) .
C8 C9 1.426(4) .
C8 Fe1 2.045(3) .
C8 H8 0.9500 .
C9 C10 1.421(4) .
C9 Fe1 2.041(3) .
C9 H9 0.9500 .
C10 Fe1 2.048(3) .
C10 H10 0.9500 .
C11 C12 1.390(4) .
C11 C16 1.396(4) .
C11 P1 1.834(3) .
C12 C13 1.364(5) .
C12 H12 0.9500 .
C13 C14 1.388(5) .
C13 H13 0.9500 .
C14 C15 1.386(5) .
C14 H14 0.9500 .
C15 C16 1.378(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.376(4) .
C17 C22 1.390(4) .
C17 P1 1.841(3) .
C18 C19 1.397(4) .
C18 H18 0.9500 .
C19 C20 1.377(5) .
C19 H19 0.9500 .
C20 C21 1.377(5) .
C20 H20 0.9500 .
C21 C22 1.388(5) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.386(5) .
C23 C24 1.391(5) .
C23 P2 1.816(3) .
C24 C25 1.380(5) .
C24 H24 0.9500 .
C25 C26 1.378(5) .
C25 H25 0.9500 .
C26 C27 1.378(6) .
C26 H26 0.9500 .
C27 C28 1.396(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.392(4) .
C29 C30 1.394(4) .
C29 P2 1.813(3) .
C30 C31 1.390(4) .
C30 H30 0.9500 .
C31 C32 1.380(5) .
C31 H31 0.9500 .
C32 C33 1.387(5) .
C32 H32 0.9500 .
C33 C34 1.383(4) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C40 1.388(4) .
C35 C36 1.393(4) .
C35 P3 1.817(3) .
C36 C37 1.390(5) .
C36 H36 0.9500 .
C37 C38 1.381(5) .
C37 H37 0.9500 .
C38 C39 1.376(5) .
C38 H38 0.9500 .
C39 C40 1.396(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C46 1.384(5) .
C41 C42 1.396(5) .
C41 P3 1.815(3) .
C42 C43 1.393(5) .
C42 H42 0.9500 .
C43 C44 1.381(6) .
C43 H43 0.9500 .
C44 C45 1.375(6) .
C44 H44 0.9500 .
C45 C46 1.391(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
P2 Ni1 2.1550(9) .
P3 Ni1 2.1626(9) .
Cl1 Ni1 2.2065(9) .
Cl2 Ni1 2.2042(9) .
