#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015966.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_7015966
loop_
_publ_author_name
'Liu, Nazhen'
'Li, Xiaoyan'
'Xu, Xiaofeng'
'Wang, Zhiping'
'Sun, Hongjian'
_publ_section_title
;
 Synthesis, structure and DFT study of dinuclear iron, cobalt and
 nickel complexes with cyclopentadienyl-metal moieties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6886
_journal_page_last               6892
_journal_paper_doi               10.1039/c0dt01386b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H46 Co Ni P4'
_chemical_formula_sum            'C40 H46 Co Ni P4'
_chemical_formula_weight         768.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.604(5)
_cell_length_b                   18.385(4)
_cell_length_c                   17.539(4)
_cell_measurement_reflns_used    5952
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      1.61
_cell_volume                     8156(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1434
_diffrn_reflns_av_sigmaI/netI    0.2263
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23945
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.7646
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         13110
_refine_ls_number_restraints     1626
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.1016
_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)+(0.0782P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                5739
_reflns_number_total             13110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01386b.txt
_cod_data_source_block           2
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.00079(7) 0.68908(7) 0.43054(7) 0.0340(4) Uani 1 1 d . . .
Ni2 Ni 0.52579(7) 0.68720(7) 0.48048(8) 0.0368(4) Uani 1 1 d . . .
Co1 Co 0.13369(7) 0.81099(7) 0.54593(8) 0.0348(4) Uani 1 1 d . . .
Co2 Co 0.64809(7) 0.83805(7) 0.57859(8) 0.0344(4) Uani 1 1 d . . .
P1 P -0.08204(14) 0.67066(13) 0.43675(16) 0.0362(7) Uani 1 1 d . . .
P2 P 0.00309(12) 0.80358(12) 0.44707(14) 0.0282(6) Uani 1 1 d . . .
P3 P 0.17559(17) 0.82072(15) 0.66090(19) 0.0525(11) Uani 1 1 d . . .
P4 P 0.13233(13) 0.69646(13) 0.52984(15) 0.0330(7) Uani 1 1 d . . .
P5 P 0.51544(13) 0.80023(12) 0.49358(14) 0.0301(7) Uani 1 1 d . . .
P6 P 0.47480(16) 0.66872(14) 0.37390(17) 0.0465(9) Uani 1 1 d . . .
P7 P 0.65854(14) 0.72424(14) 0.56461(15) 0.0353(8) Uani 1 1 d . . .
P8 P 0.72106(15) 0.88026(16) 0.5534(2) 0.0475(9) Uani 1 1 d . . .
C1 C -0.1289(6) 0.7411(6) 0.4502(7) 0.054(3) Uani 1 1 d U . .
H1A H -0.1641 0.7219 0.4392 0.080 Uiso 1 1 calc R . .
H1B H -0.1252 0.7808 0.4159 0.080 Uiso 1 1 calc R . .
H1C H -0.1222 0.7580 0.5026 0.080 Uiso 1 1 calc R . .
C2 C -0.1193(7) 0.6285(6) 0.3503(7) 0.059(3) Uani 1 1 d U . .
H2A H -0.1026 0.5837 0.3397 0.089 Uiso 1 1 calc R . .
H2B H -0.1200 0.6609 0.3072 0.089 Uiso 1 1 calc R . .
H2C H -0.1548 0.6189 0.3589 0.089 Uiso 1 1 calc R . .
C3 C -0.0949(8) 0.6056(7) 0.5082(8) 0.065(3) Uani 1 1 d U . .
H3A H -0.0794 0.6222 0.5585 0.097 Uiso 1 1 calc R . .
H3B H -0.0799 0.5595 0.4978 0.097 Uiso 1 1 calc R . .
H3C H -0.1324 0.6003 0.5063 0.097 Uiso 1 1 calc R . .
C4 C -0.0302(5) 0.8396(5) 0.5250(6) 0.0363(16) Uani 1 1 d U . .
C5 C -0.0240(6) 0.7996(5) 0.5943(6) 0.0413(18) Uani 1 1 d U . .
H5 H -0.0032 0.7579 0.5996 0.050 Uiso 1 1 calc R . .
C6 C -0.0488(6) 0.8225(5) 0.6541(6) 0.045(2) Uani 1 1 d U . .
H6 H -0.0437 0.7965 0.7002 0.053 Uiso 1 1 calc R . .
C7 C -0.0806(6) 0.8823(5) 0.6478(6) 0.042(2) Uani 1 1 d U . .
H7 H -0.0981 0.8959 0.6883 0.050 Uiso 1 1 calc R . .
C8 C -0.0866(6) 0.9220(5) 0.5812(6) 0.041(2) Uani 1 1 d U . .
H8 H -0.1075 0.9636 0.5772 0.049 Uiso 1 1 calc R . .
C9 C -0.0626(6) 0.9019(5) 0.5208(6) 0.0387(17) Uani 1 1 d U . .
H9 H -0.0677 0.9296 0.4759 0.046 Uiso 1 1 calc R . .
C10 C -0.0251(5) 0.8626(5) 0.3642(6) 0.0354(16) Uani 1 1 d U . .
C11 C -0.0126(6) 0.9356(5) 0.3602(6) 0.0407(16) Uani 1 1 d U . .
H11 H 0.0102 0.9571 0.4004 0.049 Uiso 1 1 calc R . .
C12 C -0.0338(6) 0.9770(5) 0.2965(6) 0.041(2) Uani 1 1 d U . .
H12 H -0.0248 1.0258 0.2933 0.049 Uiso 1 1 calc R . .
C13 C -0.0682(6) 0.9447(6) 0.2387(6) 0.045(2) Uani 1 1 d U . .
H13 H -0.0835 0.9729 0.1971 0.054 Uiso 1 1 calc R . .
C14 C -0.0804(6) 0.8738(6) 0.2400(6) 0.045(2) Uani 1 1 d U . .
H14 H -0.1028 0.8528 0.1991 0.054 Uiso 1 1 calc R . .
C15 C -0.0593(6) 0.8319(5) 0.3035(6) 0.041(2) Uani 1 1 d U . .
H15 H -0.0681 0.7829 0.3053 0.049 Uiso 1 1 calc R . .
C16 C 0.0675(5) 0.8474(5) 0.4717(6) 0.0372(15) Uani 1 1 d U . .
C17 C 0.0820(5) 0.8991(5) 0.5304(6) 0.0390(17) Uani 1 1 d U . .
H17 H 0.0595 0.9153 0.5676 0.047 Uiso 1 1 calc R . .
C18 C 0.1339(6) 0.9222(6) 0.5293(7) 0.048(2) Uani 1 1 d U . .
H18 H 0.1534 0.9579 0.5642 0.057 Uiso 1 1 calc R . .
C19 C 0.1526(6) 0.8874(5) 0.4642(7) 0.045(2) Uani 1 1 d U . .
H19 H 0.1871 0.8944 0.4474 0.055 Uiso 1 1 calc R . .
C20 C 0.1117(5) 0.8403(5) 0.4311(6) 0.0406(17) Uani 1 1 d U . .
H20 H 0.1130 0.8084 0.3867 0.049 Uiso 1 1 calc R . .
C21 C 0.0666(6) 0.6710(5) 0.3822(6) 0.0420(18) Uani 1 1 d U . .
H21 H 0.0849 0.7074 0.3553 0.050 Uiso 1 1 calc R . .
C22 C 0.0768(6) 0.6561(5) 0.4648(6) 0.0423(16) Uani 1 1 d U . .
C23 C 0.0434(6) 0.5987(5) 0.4772(7) 0.0450(19) Uani 1 1 d U . .
H23 H 0.0412 0.5763 0.5273 0.054 Uiso 1 1 calc R . .
C24 C 0.0100(6) 0.5816(5) 0.4062(6) 0.045(2) Uani 1 1 d U . .
H24 H -0.0176 0.5442 0.3993 0.054 Uiso 1 1 calc R . .
C25 C 0.0269(6) 0.6225(6) 0.3466(7) 0.048(2) Uani 1 1 d U . .
H25 H 0.0125 0.6201 0.2915 0.057 Uiso 1 1 calc R . .
C26 C 0.1304(6) 0.6380(6) 0.6141(7) 0.0479(18) Uani 1 1 d U . .
C27 C 0.0880(7) 0.6481(6) 0.6535(7) 0.053(2) Uani 1 1 d U . .
H27 H 0.0620 0.6814 0.6341 0.064 Uiso 1 1 calc R . .
C28 C 0.0827(7) 0.6110(7) 0.7203(7) 0.060(2) Uani 1 1 d U . .
H28 H 0.0539 0.6191 0.7457 0.072 Uiso 1 1 calc R . .
C29 C 0.1208(7) 0.5622(6) 0.7477(7) 0.054(2) Uani 1 1 d U . .
H29 H 0.1179 0.5361 0.7923 0.065 Uiso 1 1 calc R . .
C30 C 0.1631(7) 0.5509(6) 0.7113(7) 0.054(2) Uani 1 1 d U . .
H30 H 0.1892 0.5183 0.7322 0.064 Uiso 1 1 calc R . .
C31 C 0.1681(6) 0.5880(6) 0.6415(7) 0.0499(19) Uani 1 1 d U . .
H31 H 0.1962 0.5784 0.6153 0.060 Uiso 1 1 calc R . .
C32 C 0.1876(6) 0.6556(6) 0.4857(6) 0.0460(18) Uani 1 1 d U . .
C33 C 0.1843(6) 0.5845(6) 0.4557(7) 0.0491(18) Uani 1 1 d U . .
H33 H 0.1549 0.5560 0.4603 0.059 Uiso 1 1 calc R . .
C34 C 0.2238(7) 0.5566(7) 0.4197(7) 0.054(2) Uani 1 1 d U . .
H34 H 0.2201 0.5107 0.3971 0.065 Uiso 1 1 calc R . .
C35 C 0.2685(7) 0.5965(6) 0.4173(7) 0.056(2) Uani 1 1 d U . .
H35 H 0.2965 0.5757 0.3970 0.067 Uiso 1 1 calc R . .
C36 C 0.2730(7) 0.6684(6) 0.4448(7) 0.056(2) Uani 1 1 d U . .
H36 H 0.3024 0.6969 0.4401 0.068 Uiso 1 1 calc R . .
C37 C 0.2307(6) 0.6955(7) 0.4801(7) 0.052(2) Uani 1 1 d U . .
H37 H 0.2329 0.7424 0.5000 0.062 Uiso 1 1 calc R . .
C38 C 0.1804(10) 0.7552(9) 0.7364(10) 0.094(4) Uani 1 1 d U . .
H38A H 0.2117 0.7643 0.7729 0.142 Uiso 1 1 calc R . .
H38B H 0.1822 0.7073 0.7151 0.142 Uiso 1 1 calc R . .
H38C H 0.1499 0.7587 0.7618 0.142 Uiso 1 1 calc R . .
C39 C 0.1441(10) 0.8899(10) 0.7205(11) 0.103(5) Uani 1 1 d U . .
H39A H 0.1101 0.8725 0.7290 0.155 Uiso 1 1 calc R . .
H39B H 0.1399 0.9354 0.6933 0.155 Uiso 1 1 calc R . .
H39C H 0.1664 0.8968 0.7692 0.155 Uiso 1 1 calc R . .
C40 C 0.2295(11) 0.8812(12) 0.6742(12) 0.119(5) Uani 1 1 d U . .
H40A H 0.2223 0.9215 0.6393 0.178 Uiso 1 1 calc R . .
H40B H 0.2607 0.8564 0.6643 0.178 Uiso 1 1 calc R . .
H40C H 0.2348 0.8988 0.7264 0.178 Uiso 1 1 calc R . .
C41 C 0.4221(7) 0.6010(6) 0.3783(8) 0.061(3) Uani 1 1 d U . .
H41A H 0.4065 0.5876 0.3269 0.092 Uiso 1 1 calc R . .
H41B H 0.3955 0.6216 0.4049 0.092 Uiso 1 1 calc R . .
H41C H 0.4369 0.5586 0.4055 0.092 Uiso 1 1 calc R . .
C42 C 0.4344(8) 0.7398(7) 0.3170(9) 0.068(3) Uani 1 1 d U . .
H42A H 0.4573 0.7767 0.3018 0.102 Uiso 1 1 calc R . .
H42B H 0.4107 0.7612 0.3479 0.102 Uiso 1 1 calc R . .
H42C H 0.4145 0.7181 0.2718 0.102 Uiso 1 1 calc R . .
C43 C 0.5076(7) 0.6326(7) 0.2997(7) 0.066(3) Uani 1 1 d U . .
H43A H 0.5305 0.5936 0.3203 0.099 Uiso 1 1 calc R . .
H43B H 0.5282 0.6702 0.2805 0.099 Uiso 1 1 calc R . .
H43C H 0.4819 0.6145 0.2584 0.099 Uiso 1 1 calc R . .
C44 C 0.7614(7) 0.9249(7) 0.6345(9) 0.064(4) Uani 1 1 d U . .
H44A H 0.7760 0.8891 0.6716 0.096 Uiso 1 1 calc R . .
H44B H 0.7400 0.9583 0.6583 0.096 Uiso 1 1 calc R . .
H44C H 0.7896 0.9510 0.6166 0.096 Uiso 1 1 calc R . .
C45 C 0.7147(8) 0.9536(7) 0.4831(8) 0.067(4) Uani 1 1 d U . .
H45A H 0.7485 0.9765 0.4836 0.100 Uiso 1 1 calc R . .
H45B H 0.6898 0.9888 0.4959 0.100 Uiso 1 1 calc R . .
H45C H 0.7026 0.9343 0.4326 0.100 Uiso 1 1 calc R . .
C46 C 0.7716(8) 0.8271(7) 0.5211(9) 0.070(4) Uani 1 1 d U . .
H46A H 0.7590 0.8084 0.4705 0.105 Uiso 1 1 calc R . .
H46B H 0.7809 0.7874 0.5561 0.105 Uiso 1 1 calc R . .
H46C H 0.8022 0.8570 0.5192 0.105 Uiso 1 1 calc R . .
C47 C 0.5162(6) 0.8572(5) 0.4060(6) 0.0429(17) Uani 1 1 d U . .
C48 C 0.5502(6) 0.8411(6) 0.3610(6) 0.0452(19) Uani 1 1 d U . .
H48 H 0.5717 0.8007 0.3731 0.054 Uiso 1 1 calc R . .
C49 C 0.5562(6) 0.8813(6) 0.2952(6) 0.046(2) Uani 1 1 d U . .
H49 H 0.5827 0.8707 0.2661 0.055 Uiso 1 1 calc R . .
C50 C 0.5216(6) 0.9363(6) 0.2759(7) 0.047(2) Uani 1 1 d U . .
H50 H 0.5242 0.9635 0.2319 0.056 Uiso 1 1 calc R . .
C51 C 0.4843(6) 0.9529(6) 0.3173(6) 0.045(2) Uani 1 1 d U . .
H51 H 0.4607 0.9904 0.3013 0.054 Uiso 1 1 calc R . .
C52 C 0.4799(6) 0.9143(5) 0.3852(6) 0.0411(17) Uani 1 1 d U . .
H52 H 0.4541 0.9259 0.4153 0.049 Uiso 1 1 calc R . .
C53 C 0.4571(6) 0.8316(5) 0.5331(6) 0.0403(17) Uani 1 1 d U . .
C54 C 0.4161(6) 0.7815(6) 0.5378(7) 0.047(2) Uani 1 1 d U . .
H54 H 0.4187 0.7347 0.5186 0.056 Uiso 1 1 calc R . .
C55 C 0.3721(6) 0.8004(6) 0.5703(7) 0.053(2) Uani 1 1 d U . .
H55 H 0.3452 0.7667 0.5721 0.064 Uiso 1 1 calc R . .
C56 C 0.3681(6) 0.8697(6) 0.6001(7) 0.051(2) Uani 1 1 d U . .
H56 H 0.3385 0.8831 0.6214 0.061 Uiso 1 1 calc R . .
C57 C 0.4079(6) 0.9175(6) 0.5978(7) 0.048(2) Uani 1 1 d U . .
H57 H 0.4055 0.9637 0.6186 0.057 Uiso 1 1 calc R . .
C58 C 0.4530(6) 0.8991(6) 0.5647(6) 0.0433(17) Uani 1 1 d U . .
H58 H 0.4799 0.9329 0.5643 0.052 Uiso 1 1 calc R . .
C59 C 0.5894(6) 0.6139(6) 0.4876(7) 0.0455(17) Uani 1 1 d U . .
H59 H 0.6105 0.6044 0.4466 0.055 Uiso 1 1 calc R . .
C60 C 0.6010(6) 0.6675(5) 0.5470(6) 0.0424(16) Uani 1 1 d U . .
C61 C 0.5576(6) 0.6600(6) 0.5914(7) 0.0448(18) Uani 1 1 d U . .
H61 H 0.5536 0.6890 0.6371 0.054 Uiso 1 1 calc R . .
C62 C 0.5231(6) 0.6050(6) 0.5611(7) 0.049(2) Uani 1 1 d U . .
H62 H 0.4918 0.5881 0.5817 0.058 Uiso 1 1 calc R . .
C63 C 0.5422(6) 0.5778(6) 0.4968(7) 0.046(2) Uani 1 1 d U . .
H63 H 0.5258 0.5386 0.4636 0.055 Uiso 1 1 calc R . .
C64 C 0.5649(5) 0.8501(5) 0.5582(6) 0.0396(16) Uani 1 1 d U . .
C65 C 0.5855(5) 0.8366(5) 0.6381(6) 0.0395(17) Uani 1 1 d U . .
H65 H 0.5758 0.7948 0.6676 0.047 Uiso 1 1 calc R . .
C66 C 0.6181(6) 0.8926(5) 0.6688(6) 0.040(2) Uani 1 1 d U . .
H66 H 0.6355 0.8966 0.7225 0.048 Uiso 1 1 calc R . .
C67 C 0.6247(5) 0.9397(5) 0.6087(6) 0.041(2) Uani 1 1 d U . .
H67 H 0.6467 0.9835 0.6135 0.049 Uiso 1 1 calc R . .
C68 C 0.5908(5) 0.9164(5) 0.5401(6) 0.0380(17) Uani 1 1 d U . .
H68 H 0.5861 0.9410 0.4899 0.046 Uiso 1 1 calc R . .
C69 C 0.6919(6) 0.6894(6) 0.4843(7) 0.0486(17) Uani 1 1 d U . .
C70 C 0.6785(6) 0.7270(6) 0.4142(7) 0.049(2) Uani 1 1 d U . .
H70 H 0.6589 0.7697 0.4123 0.059 Uiso 1 1 calc R . .
C71 C 0.6941(6) 0.7007(7) 0.3499(7) 0.056(2) Uani 1 1 d U . .
H71 H 0.6834 0.7236 0.3028 0.067 Uiso 1 1 calc R . .
C72 C 0.7270(6) 0.6373(7) 0.3534(7) 0.054(2) Uani 1 1 d U . .
H72 H 0.7386 0.6194 0.3093 0.065 Uiso 1 1 calc R . .
C73 C 0.7410(6) 0.6042(7) 0.4228(7) 0.055(2) Uani 1 1 d U . .
H73 H 0.7624 0.5632 0.4259 0.065 Uiso 1 1 calc R . .
C74 C 0.7243(6) 0.6297(6) 0.4882(7) 0.0513(18) Uani 1 1 d U . .
H74 H 0.7348 0.6065 0.5352 0.062 Uiso 1 1 calc R . .
C75 C 0.6959(6) 0.6743(6) 0.6477(7) 0.0534(18) Uani 1 1 d U . .
C76 C 0.6841(7) 0.6045(7) 0.6681(7) 0.0557(18) Uani 1 1 d U . .
H76 H 0.6552 0.5803 0.6407 0.067 Uiso 1 1 calc R . .
C77 C 0.7160(7) 0.5695(8) 0.7310(8) 0.065(2) Uani 1 1 d U . .
H77 H 0.7086 0.5220 0.7443 0.079 Uiso 1 1 calc R . .
C78 C 0.7559(8) 0.6045(8) 0.7700(9) 0.068(2) Uani 1 1 d U . .
H78 H 0.7753 0.5820 0.8128 0.082 Uiso 1 1 calc R . .
C79 C 0.7701(7) 0.6712(8) 0.7510(8) 0.068(2) Uani 1 1 d U . .
H79 H 0.8000 0.6925 0.7792 0.082 Uiso 1 1 calc R . .
C80 C 0.7412(7) 0.7103(7) 0.6895(8) 0.060(2) Uani 1 1 d U . .
H80 H 0.7510 0.7569 0.6767 0.072 Uiso 1 1 calc R . .
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
C24 Ni1 C21 67.1(5) . . ?
C24 Ni1 C22 68.0(5) . . ?
C21 Ni1 C22 41.3(4) . . ?
C24 Ni1 C23 40.3(4) . . ?
C21 Ni1 C23 66.4(5) . . ?
C22 Ni1 C23 39.0(5) . . ?
C24 Ni1 C25 39.5(5) . . ?
C21 Ni1 C25 39.7(5) . . ?
C22 Ni1 C25 67.9(5) . . ?
C23 Ni1 C25 66.2(5) . . ?
C24 Ni1 P2 168.1(5) . . ?
C21 Ni1 P2 101.0(3) . . ?
C22 Ni1 P2 103.2(3) . . ?
C23 Ni1 P2 135.9(3) . . ?
C25 Ni1 P2 130.8(4) . . ?
C24 Ni1 P1 91.2(4) . . ?
C21 Ni1 P1 151.8(3) . . ?
C22 Ni1 P1 147.0(3) . . ?
C23 Ni1 P1 109.0(4) . . ?
C25 Ni1 P1 112.3(4) . . ?
P2 Ni1 P1 100.14(13) . . ?
C61 Ni2 C63 65.7(4) . . ?
C61 Ni2 C62 39.4(5) . . ?
C63 Ni2 C62 39.2(5) . . ?
C61 Ni2 C59 66.3(5) . . ?
C63 Ni2 C59 39.5(6) . . ?
C62 Ni2 C59 66.4(6) . . ?
C61 Ni2 P5 100.0(3) . . ?
C63 Ni2 P5 165.8(3) . . ?
C62 Ni2 P5 128.6(4) . . ?
C59 Ni2 P5 137.2(4) . . ?
C61 Ni2 C60 40.9(5) . . ?
C63 Ni2 C60 67.1(5) . . ?
C62 Ni2 C60 68.0(5) . . ?
C59 Ni2 C60 39.6(4) . . ?
P5 Ni2 C60 103.1(3) . . ?
C61 Ni2 P6 153.0(4) . . ?
C63 Ni2 P6 92.9(3) . . ?
C62 Ni2 P6 113.6(4) . . ?
C59 Ni2 P6 108.2(3) . . ?
P5 Ni2 P6 100.47(11) . . ?
C60 Ni2 P6 146.5(3) . . ?
C18 Co1 C20 67.2(4) . . ?
C18 Co1 C16 67.2(5) . . ?
C20 Co1 C16 40.3(5) . . ?
C18 Co1 C17 39.4(5) . . ?
C20 Co1 C17 66.4(5) . . ?
C16 Co1 C17 39.6(4) . . ?
C18 Co1 C19 40.6(5) . . ?
C20 Co1 C19 39.4(5) . . ?
C16 Co1 C19 67.2(5) . . ?
C17 Co1 C19 66.6(5) . . ?
C18 Co1 P4 164.3(4) . . ?
C20 Co1 P4 97.6(3) . . ?
C16 Co1 P4 103.9(3) . . ?
C17 Co1 P4 139.2(3) . . ?
C19 Co1 P4 124.7(4) . . ?
C18 Co1 P3 92.2(3) . . ?
C20 Co1 P3 156.0(3) . . ?
C16 Co1 P3 143.5(3) . . ?
C17 Co1 P3 105.9(3) . . ?
C19 Co1 P3 116.6(3) . . ?
P4 Co1 P3 101.75(11) . . ?
C65 Co2 C67 66.3(5) . . ?
C65 Co2 C68 66.9(5) . . ?
C67 Co2 C68 40.5(4) . . ?
C65 Co2 C66 38.8(4) . . ?
C67 Co2 C66 39.0(4) . . ?
C68 Co2 C66 66.3(4) . . ?
C65 Co2 C64 40.5(4) . . ?
C67 Co2 C64 67.8(5) . . ?
C68 Co2 C64 40.2(4) . . ?
C66 Co2 C64 66.7(4) . . ?
C65 Co2 P7 99.7(3) . . ?
C67 Co2 P7 165.9(4) . . ?
C68 Co2 P7 137.2(3) . . ?
C66 Co2 P7 128.2(3) . . ?
C64 Co2 P7 103.0(3) . . ?
C65 Co2 P8 153.2(3) . . ?
C67 Co2 P8 91.3(4) . . ?
C68 Co2 P8 106.0(4) . . ?
C66 Co2 P8 114.4(4) . . ?
C64 Co2 P8 144.9(3) . . ?
P7 Co2 P8 101.78(15) . . ?
C3 P1 C1 100.9(8) . . ?
C3 P1 C2 99.6(7) . . ?
C1 P1 C2 98.0(7) . . ?
C3 P1 Ni1 115.3(6) . . ?
C1 P1 Ni1 124.6(5) . . ?
C2 P1 Ni1 114.4(6) . . ?
C16 P2 C4 99.8(5) . . ?
C16 P2 C10 98.9(5) . . ?
C4 P2 C10 101.6(5) . . ?
C16 P2 Ni1 119.4(4) . . ?
C4 P2 Ni1 116.1(3) . . ?
C10 P2 Ni1 117.7(3) . . ?
C40 P3 C38 111.5(9) . . ?
C40 P3 C39 83.9(12) . . ?
C38 P3 C39 91.7(10) . . ?
C40 P3 Co1 116.5(7) . . ?
C38 P3 Co1 127.7(6) . . ?
C39 P3 Co1 112.4(6) . . ?
C26 P4 C22 98.6(5) . . ?
C26 P4 C32 102.4(6) . . ?
C22 P4 C32 98.2(6) . . ?
C26 P4 Co1 118.4(4) . . ?
C22 P4 Co1 118.6(3) . . ?
C32 P4 Co1 117.1(4) . . ?
C64 P5 C53 97.8(5) . . ?
C64 P5 C47 97.8(5) . . ?
C53 P5 C47 104.4(6) . . ?
C64 P5 Ni2 118.6(4) . . ?
C53 P5 Ni2 118.3(4) . . ?
C47 P5 Ni2 116.5(4) . . ?
C43 P6 C41 102.1(7) . . ?
C43 P6 C42 99.0(8) . . ?
C41 P6 C42 98.5(8) . . ?
C43 P6 Ni2 113.9(5) . . ?
C41 P6 Ni2 115.0(4) . . ?
C42 P6 Ni2 124.9(4) . . ?
C60 P7 C75 99.0(6) . . ?
C60 P7 C69 97.5(6) . . ?
C75 P7 C69 100.5(6) . . ?
C60 P7 Co2 118.5(4) . . ?
C75 P7 Co2 117.0(4) . . ?
C69 P7 Co2 120.2(4) . . ?
C46 P8 C45 100.6(9) . . ?
C46 P8 C44 98.3(8) . . ?
C45 P8 C44 100.1(7) . . ?
C46 P8 Co2 124.7(5) . . ?
C45 P8 Co2 114.9(6) . . ?
C44 P8 Co2 114.3(7) . . ?
C5 C4 C9 117.2(11) . . ?
C5 C4 P2 116.7(8) . . ?
C9 C4 P2 126.1(8) . . ?
C6 C5 C4 119.6(10) . . ?
C7 C6 C5 121.8(10) . . ?
C6 C7 C8 119.2(13) . . ?
C9 C8 C7 121.2(11) . . ?
C8 C9 C4 121.0(10) . . ?
C11 C10 C15 118.7(9) . . ?
C11 C10 P2 122.5(8) . . ?
C15 C10 P2 118.9(7) . . ?
C10 C11 C12 120.4(10) . . ?
C13 C12 C11 119.0(10) . . ?
C14 C13 C12 122.1(10) . . ?
C13 C14 C15 119.3(10) . . ?
C10 C15 C14 120.6(9) . . ?
C17 C16 C20 106.6(11) . . ?
C17 C16 P2 126.6(11) . . ?
C20 C16 P2 126.6(8) . . ?
C17 C16 Co1 70.3(6) . . ?
C20 C16 Co1 69.7(7) . . ?
P2 C16 Co1 128.7(5) . . ?
C18 C17 C16 109.7(12) . . ?
C18 C17 Co1 69.6(7) . . ?
C16 C17 Co1 70.1(6) . . ?
C17 C18 C19 108.0(11) . . ?
C17 C18 Co1 71.0(6) . . ?
C19 C18 Co1 71.6(6) . . ?
C20 C19 C18 106.1(14) . . ?
C20 C19 Co1 68.8(6) . . ?
C18 C19 Co1 67.8(7) . . ?
C19 C20 C16 109.5(11) . . ?
C19 C20 Co1 71.8(6) . . ?
C16 C20 Co1 70.0(6) . . ?
C25 C21 C22 109.0(11) . . ?
C25 C21 Ni1 72.3(9) . . ?
C22 C21 Ni1 69.8(8) . . ?
C23 C22 C21 106.1(10) . . ?
C23 C22 P4 130.0(8) . . ?
C21 C22 P4 122.9(10) . . ?
C23 C22 Ni1 71.6(8) . . ?
C21 C22 Ni1 69.0(7) . . ?
P4 C22 Ni1 132.6(6) . . ?
C22 C23 C24 109.2(10) . . ?
C22 C23 Ni1 69.4(6) . . ?
C24 C23 Ni1 67.8(6) . . ?
C25 C24 C23 108.5(12) . . ?
C25 C24 Ni1 72.9(6) . . ?
C23 C24 Ni1 71.8(6) . . ?
C24 C25 C21 106.9(10) . . ?
C24 C25 Ni1 67.6(7) . . ?
C21 C25 Ni1 68.0(7) . . ?
C31 C26 C27 118.6(12) . . ?
C31 C26 P4 125.0(13) . . ?
C27 C26 P4 116.4(9) . . ?
C28 C27 C26 123.0(13) . . ?
C29 C28 C27 117.9(17) . . ?
C30 C29 C28 121.2(13) . . ?
C29 C30 C31 121.1(13) . . ?
C26 C31 C30 118.2(15) . . ?
C37 C32 C33 118.9(14) . . ?
C37 C32 P4 119.6(9) . . ?
C33 C32 P4 121.5(11) . . ?
C34 C33 C32 120.9(14) . . ?
C35 C34 C33 119.6(13) . . ?
C34 C35 C36 121.3(15) . . ?
C35 C36 C37 116.8(14) . . ?
C32 C37 C36 122.2(12) . . ?
C48 C47 C52 119.3(11) . . ?
C48 C47 P5 118.0(9) . . ?
C52 C47 P5 122.6(11) . . ?
C47 C48 C49 123.6(12) . . ?
C50 C49 C48 116.7(15) . . ?
C51 C50 C49 122.4(12) . . ?
C50 C51 C52 120.6(12) . . ?
C51 C52 C47 117.2(14) . . ?
C58 C53 C54 117.7(13) . . ?
C58 C53 P5 123.8(10) . . ?
C54 C53 P5 118.3(9) . . ?
C55 C54 C53 121.4(12) . . ?
C54 C55 C56 119.8(13) . . ?
C57 C56 C55 119.2(15) . . ?
C56 C57 C58 121.6(12) . . ?
C53 C58 C57 120.2(12) . . ?
C63 C59 C60 109.0(13) . . ?
C63 C59 Ni2 68.8(8) . . ?
C60 C59 Ni2 70.9(7) . . ?
C59 C60 C61 103.5(11) . . ?
C59 C60 P7 126.7(11) . . ?
C61 C60 P7 129.6(8) . . ?
C59 C60 Ni2 69.4(7) . . ?
C61 C60 Ni2 66.9(7) . . ?
P7 C60 Ni2 130.3(5) . . ?
C62 C61 C60 110.8(11) . . ?
C62 C61 Ni2 71.3(6) . . ?
C60 C61 Ni2 72.2(7) . . ?
C63 C62 C61 106.8(14) . . ?
C63 C62 Ni2 69.9(7) . . ?
C61 C62 Ni2 69.3(7) . . ?
C62 C63 C59 109.8(11) . . ?
C62 C63 Ni2 70.9(6) . . ?
C59 C63 Ni2 71.7(7) . . ?
C65 C64 C68 104.3(9) . . ?
C65 C64 P5 129.6(9) . . ?
C68 C64 P5 126.1(8) . . ?
C65 C64 Co2 67.0(7) . . ?
C68 C64 Co2 69.0(8) . . ?
P5 C64 Co2 129.9(6) . . ?
C66 C65 C64 111.1(10) . . ?
C66 C65 Co2 73.5(9) . . ?
C64 C65 Co2 72.5(8) . . ?
C65 C66 C67 107.7(9) . . ?
C65 C66 Co2 67.7(7) . . ?
C67 C66 Co2 68.2(7) . . ?
C66 C67 C68 108.8(10) . . ?
C66 C67 Co2 72.8(6) . . ?
C68 C67 Co2 71.1(6) . . ?
C67 C68 C64 107.8(9) . . ?
C67 C68 Co2 68.4(6) . . ?
C64 C68 Co2 70.8(6) . . ?
C74 C69 C70 120.1(13) . . ?
C74 C69 P7 125.4(10) . . ?
C70 C69 P7 114.4(9) . . ?
C71 C70 C69 119.6(12) . . ?
C70 C71 C72 120.4(12) . . ?
C73 C72 C71 118.3(13) . . ?
C72 C73 C74 121.6(13) . . ?
C73 C74 C69 119.9(12) . . ?
C76 C75 C80 119.3(11) . . ?
C76 C75 P7 123.8(10) . . ?
C80 C75 P7 116.7(10) . . ?
C75 C76 C77 120.0(14) . . ?
C78 C77 C76 119.5(15) . . ?
C77 C78 C79 122.8(13) . . ?
C78 C79 C80 122.0(15) . . ?
C79 C80 C75 116.3(14) . . ?
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 C24 2.050(10) . ?
Ni1 C21 2.063(15) . ?
Ni1 C22 2.074(13) . ?
Ni1 C23 2.103(11) . ?
Ni1 C25 2.120(13) . ?
Ni1 P2 2.125(3) . ?
Ni1 P1 2.127(4) . ?
Ni2 C61 2.052(11) . ?
Ni2 C63 2.066(11) . ?
Ni2 C62 2.078(12) . ?
Ni2 C59 2.103(13) . ?
Ni2 P5 2.112(3) . ?
Ni2 C60 2.123(12) . ?
Ni2 P6 2.135(3) . ?
Co1 C18 2.065(11) . ?
Co1 C20 2.076(10) . ?
Co1 C16 2.081(11) . ?
Co1 C17 2.084(11) . ?
Co1 C19 2.116(12) . ?
Co1 P4 2.124(3) . ?
Co1 P3 2.140(3) . ?
Co2 C65 2.043(15) . ?
Co2 C67 2.057(10) . ?
Co2 C68 2.092(11) . ?
Co2 C66 2.117(12) . ?
Co2 C64 2.117(14) . ?
Co2 P7 2.128(3) . ?
Co2 P8 2.132(5) . ?
P1 C3 1.799(15) . ?
P1 C1 1.804(14) . ?
P1 C2 1.833(11) . ?
P2 C16 1.826(13) . ?
P2 C4 1.842(12) . ?
P2 C10 1.867(9) . ?
P3 C40 1.76(2) . ?
P3 C38 1.779(17) . ?
P3 C39 1.90(2) . ?
P4 C26 1.834(12) . ?
P4 C22 1.836(12) . ?
P4 C32 1.872(16) . ?
P5 C64 1.811(11) . ?
P5 C53 1.836(15) . ?
P5 C47 1.862(12) . ?
P6 C43 1.783(16) . ?
P6 C41 1.846(16) . ?
P6 C42 1.858(12) . ?
P7 C60 1.792(14) . ?
P7 C75 1.858(11) . ?
P7 C69 1.870(14) . ?
P8 C46 1.783(19) . ?
P8 C45 1.818(14) . ?
P8 C44 1.820(12) . ?
C4 C5 1.408(14) . ?
C4 C9 1.410(16) . ?
C5 C6 1.374(18) . ?
C6 C7 1.363(17) . ?
C7 C8 1.365(14) . ?
C8 C9 1.354(18) . ?
C10 C11 1.386(14) . ?
C10 C15 1.387(14) . ?
C11 C12 1.390(13) . ?
C12 C13 1.371(15) . ?
C13 C14 1.343(15) . ?
C14 C15 1.393(13) . ?
C16 C17 1.409(13) . ?
C16 C20 1.432(19) . ?
C17 C18 1.40(2) . ?
C18 C19 1.45(2) . ?
C19 C20 1.414(17) . ?
C21 C25 1.420(17) . ?
C21 C22 1.458(14) . ?
C22 C23 1.396(19) . ?
C23 C24 1.433(15) . ?
C24 C25 1.409(19) . ?
C26 C31 1.365(17) . ?
C26 C27 1.39(2) . ?
C27 C28 1.380(18) . ?
C28 C29 1.36(2) . ?
C29 C30 1.35(2) . ?
C30 C31 1.425(17) . ?
C32 C37 1.34(2) . ?
C32 C33 1.406(15) . ?
C33 C34 1.37(2) . ?
C34 C35 1.37(2) . ?
C35 C36 1.406(16) . ?
C36 C37 1.42(2) . ?
C47 C48 1.29(2) . ?
C47 C52 1.413(17) . ?
C48 C49 1.399(16) . ?
C49 C50 1.352(18) . ?
C50 C51 1.32(2) . ?
C51 C52 1.407(16) . ?
C53 C58 1.369(14) . ?
C53 C54 1.409(18) . ?
C54 C55 1.38(2) . ?
C55 C56 1.388(16) . ?
C56 C57 1.35(2) . ?
C57 C58 1.41(2) . ?
C59 C63 1.41(2) . ?
C59 C60 1.433(14) . ?
C60 C61 1.46(2) . ?
C61 C62 1.392(17) . ?
C62 C63 1.39(2) . ?
C64 C65 1.441(14) . ?
C64 C68 1.448(16) . ?
C65 C66 1.382(15) . ?
C66 C67 1.394(16) . ?
C67 C68 1.435(14) . ?
C69 C74 1.372(18) . ?
C69 C70 1.406(16) . ?
C70 C71 1.343(19) . ?
C71 C72 1.434(19) . ?
C72 C73 1.358(17) . ?
C73 C74 1.37(2) . ?
C75 C76 1.379(18) . ?
C75 C80 1.43(2) . ?
C76 C77 1.421(16) . ?
C77 C78 1.31(2) . ?
C78 C79 1.34(2) . ?
C79 C80 1.406(17) . ?
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 0.333 0.877 0.227 225 29 ' '
2 0.667 0.377 0.272 225 29 ' '
3 0.826 0.823 0.095 7 1 ' '
4 0.849 0.733 0.180 8 -1 ' '
5 0.152 0.235 0.321 9 -1 ' '
6 0.175 0.325 0.406 7 1 ' '
7 0.333 0.623 0.727 225 30 ' '
8 0.667 0.123 0.772 225 30 ' '
9 0.826 0.677 0.595 7 1 ' '
10 0.849 0.766 0.680 9 -1 ' '
11 0.152 0.265 0.821 9 -1 ' '
12 0.175 0.175 0.906 7 1 ' '
