#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101641.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_4101641
loop_
_publ_author_name
'Greenwood, Bennett P.'
'Rowe, Gerard T.'
'Chen, Chun-Hsing'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 Metal-metal multiple bonds in early/late heterobimetallics support
 unusual trigonal monopyramidal geometries at both Zr and Co.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              44
_journal_page_last               45
_journal_paper_doi               10.1021/ja909310t
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H63 Co1 N5 P3 Zr1'
_chemical_formula_sum            'C27 H63 Co N5 P3 Zr'
_chemical_formula_weight         700.91
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-12-01
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.2757(6)
_cell_length_b                   18.2757(6)
_cell_length_c                   18.1771(6)
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     5257.8(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65308
_diffrn_reflns_theta_full        30.001
_diffrn_reflns_theta_max         30.001
_diffrn_reflns_theta_min         1.287
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232.000
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.96
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.131(17)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0096076
_refine_ls_shift/su_mean         0.0023980
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 2.42P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0915
_reflns_limit_h_max              0
_reflns_limit_h_min              -22
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                6277
_reflns_number_total             10237
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.75
_oxford_diffrn_Wilson_scale      255.84
_oxford_refine_ls_r_factor_ref   0.0771
_oxford_refine_ls_scale          0.054716(5)
_oxford_reflns_number_all        10237
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'BGI_119_0m in P-3c1'
_cod_data_source_file            ja909310t_si_002.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 3 c 1 '
_cod_original_formula_sum        'C27 H63 Co1 N5 P3 Zr1'
_cod_database_code               4101641
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,z
-y,x-y,z
x,x-y,z+1/2
-x+y,y,z+1/2
-y,-x,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Zr1 Zr 0.3333 0.6667 0.28211(4) 0.0227 1.0000 Uani S T . . . . .
Zr2 Zr 0.6667 0.3333 0.22423(5) 0.0180 1.0000 Uani S T . . . . .
Zr3 Zr 0.0000 0.0000 0.22628(5) 0.0195 1.0000 Uani S T . . . . .
Co1 Co 0.3333 0.6667 0.41069(6) 0.0248 1.0000 Uani S T . . . . .
Co2 Co 0.6667 0.3333 0.09604(6) 0.0188 1.0000 Uani S T . . . . .
Co3 Co 0.0000 0.0000 0.35373(5) 0.0171 1.0000 Uani S T . . . . .
P1 P 0.36939(6) 0.57085(6) 0.37558(6) 0.0240 1.0000 Uani . . . . . . .
P2 P 0.53010(6) 0.27706(5) 0.13084(6) 0.0204 1.0000 Uani . . . . . . .
P3 P 0.12910(6) 0.02588(7) 0.32047(6) 0.0252 1.0000 Uani . . . . . . .
N1 N 0.3625(2) 0.56850(19) 0.28379(16) 0.0258 1.0000 Uani . . . . . . .
N2 N 0.53432(17) 0.28040(17) 0.22367(16) 0.0219 1.0000 Uani . . . . . . .
N3 N 0.11967(19) 0.0073(2) 0.22868(15) 0.0268 1.0000 Uani . . . . . . .
N11 N 0.3333 0.6667 0.5097(3) 0.0253 1.0000 Uani S T . . . . .
N12 N 0.3333 0.6667 0.5744(3) 0.0430 1.0000 Uani S T . . . . .
N21 N 0.6667 0.3333 -0.0049(3) 0.0243 1.0000 Uani S T . . . . .
N22 N 0.6667 0.3333 -0.0650(3) 0.0251 1.0000 Uani S T . . . . .
N31 N 0.0000 0.0000 0.4563(3) 0.0230 1.0000 Uani S T . . . . .
N32 N 0.0000 0.0000 0.5147(4) 0.0353 1.0000 Uani S T . . . . .
C1 C 0.3754(3) 0.5153(3) 0.2298(2) 0.0323 1.0000 Uani . . . . . . .
C2 C 0.3016(3) 0.4745(3) 0.1769(2) 0.0395 1.0000 Uani . . . . . . .
C3 C 0.4572(3) 0.5685(3) 0.1884(2) 0.0494 1.0000 Uani . . . . . . .
C4 C 0.4801(2) 0.5984(2) 0.3976(2) 0.0291 1.0000 Uani . . . . . . .
C5 C 0.5078(3) 0.5339(3) 0.3784(2) 0.0395 1.0000 Uani . . . . . . .
C6 C 0.5057(3) 0.6289(3) 0.47707(19) 0.0321 1.0000 Uani . . . . . . .
C7 C 0.3038(4) 0.4610(3) 0.4101(3) 0.0661 1.0000 Uani . . . . . . .
C8 C 0.3122(3) 0.4524(3) 0.4916(2) 0.0568 1.0000 Uani . . . . . . .
C9 C 0.4915(4) 0.3612(4) 0.0214(3) 0.0805 1.0000 Uani . . . . . . .
C20 C 0.4649(2) 0.2563(2) 0.27555(19) 0.0249 1.0000 Uani . . . . . . .
C21 C 0.4698(2) 0.2019(3) 0.3366(2) 0.0338 1.0000 Uani . . . . . . .
C22 C 0.4691(3) 0.3350(3) 0.3089(2) 0.0382 1.0000 Uani . . . . . . .
C23 C 0.4785(2) 0.3388(3) 0.1005(2) 0.0276 1.0000 Uani . . . . . . .
C25 C 0.3859(2) 0.3053(3) 0.1199(2) 0.0382 1.0000 Uani . . . . . . .
C26 C 0.4465(3) 0.1683(3) 0.1063(2) 0.0371 1.0000 Uani . . . . . . .
C27 C 0.4447(3) 0.0992(3) 0.1498(3) 0.0511 1.0000 Uani . . . . . . .
C30 C 0.1865(3) 0.0130(3) 0.1798(2) 0.0414 1.0000 Uani . . . . . . .
C31 C 0.1832(3) 0.0515(3) 0.1065(2) 0.0487 1.0000 Uani . . . . . . .
C32 C 0.1744(4) -0.0747(4) 0.1662(3) 0.0680 1.0000 Uani . . . . . . .
C33 C 0.2245(2) 0.1320(3) 0.3287(2) 0.0359 1.0000 Uani . . . . . . .
C34 C 0.2230(3) 0.1939(3) 0.2736(2) 0.0440 1.0000 Uani . . . . . . .
C35 C 0.2361(3) 0.1670(3) 0.4070(2) 0.0499 1.0000 Uani . . . . . . .
C36 C 0.1666(3) -0.0416(3) 0.3652(2) 0.0401 1.0000 Uani . . . . . . .
C37 C 0.1522(3) -0.0509(3) 0.4483(2) 0.0425 1.0000 Uani . . . . . . .
C38 C 0.2583(3) -0.0195(4) 0.3502(3) 0.0643 1.0000 Uani . . . . . . .
C260 C 0.2847(5) 0.3887(4) 0.3714(4) 0.0296 0.549(9) Uani . . P 1 1 . .
C261 C 0.2288(6) 0.4058(6) 0.3733(5) 0.0371 0.451(9) Uani . . P 1 2 . .
C270 C 0.4658(15) 0.1473(8) 0.0228(6) 0.0407 0.43(3) Uani . . P 2 1 . .
C271 C 0.4279(9) 0.1564(6) 0.0269(5) 0.0347 0.57(3) Uani . . P 2 2 . .
H11 H 0.3791 0.4720 0.2555 0.0388 1.0000 Uiso R . . . . . .
H21 H 0.2507 0.4415 0.2036 0.0472 1.0000 Uiso R . . . . . .
H22 H 0.3099 0.4394 0.1435 0.0472 1.0000 Uiso R . . . . . .
H23 H 0.2978 0.5173 0.1503 0.0472 1.0000 Uiso R . . . . . .
H31 H 0.5029 0.5936 0.2222 0.0588 1.0000 Uiso R . . . . . .
H32 H 0.4659 0.5336 0.1550 0.0588 1.0000 Uiso R . . . . . .
H33 H 0.4539 0.6116 0.1619 0.0588 1.0000 Uiso R . . . . . .
H41 H 0.5147 0.6463 0.3680 0.0347 1.0000 Uiso R . . . . . .
H51 H 0.4920 0.5152 0.3292 0.0470 1.0000 Uiso R . . . . . .
H52 H 0.4809 0.4870 0.4109 0.0470 1.0000 Uiso R . . . . . .
H53 H 0.5673 0.5594 0.3834 0.0470 1.0000 Uiso R . . . . . .
H61 H 0.4889 0.6689 0.4889 0.0385 1.0000 Uiso R . . . . . .
H62 H 0.4789 0.5820 0.5095 0.0385 1.0000 Uiso R . . . . . .
H63 H 0.5653 0.6544 0.4820 0.0385 1.0000 Uiso R . . . . . .
H71 H 0.3375 0.4388 0.3934 0.0781 0.451(9) Uiso R . P 1 2 . .
H72 H 0.2496 0.4572 0.4091 0.0781 0.549(9) Uiso . . P 1 1 . .
H81 H 0.2770 0.3951 0.5057 0.0674 1.0000 Uiso R . . . . . .
H82 H 0.2954 0.4869 0.5174 0.0674 1.0000 Uiso R . . . . . .
H83 H 0.3693 0.4698 0.5031 0.0674 1.0000 Uiso R . . . . . .
H91 H 0.5491 0.3823 0.0090 0.1093 1.0000 Uiso R . . . . . .
H92 H 0.4568 0.3124 -0.0072 0.1093 1.0000 Uiso R . . . . . .
H93 H 0.4768 0.4034 0.0117 0.1093 1.0000 Uiso R . . . . . .
H201 H 0.4127 0.2247 0.2504 0.0299 1.0000 Uiso R . . . . . .
H211 H 0.4669 0.1528 0.3158 0.0402 1.0000 Uiso R . . . . . .
H212 H 0.4242 0.1857 0.3698 0.0402 1.0000 Uiso R . . . . . .
H213 H 0.5218 0.2334 0.3622 0.0402 1.0000 Uiso R . . . . . .
H221 H 0.4657 0.3685 0.2706 0.0462 1.0000 Uiso R . . . . . .
H222 H 0.4235 0.3190 0.3421 0.0462 1.0000 Uiso R . . . . . .
H223 H 0.5211 0.3667 0.3344 0.0462 1.0000 Uiso R . . . . . .
H232 H 0.5094 0.3930 0.1235 0.0332 1.0000 Uiso . . . . . . .
H251 H 0.3689 0.3432 0.1016 0.0459 1.0000 Uiso R . . . . . .
H252 H 0.3525 0.2514 0.0979 0.0459 1.0000 Uiso R . . . . . .
H253 H 0.3786 0.3004 0.1718 0.0459 1.0000 Uiso R . . . . . .
H261 H 0.3977 0.1682 0.1250 0.0446 0.57(3) Uiso R . P 2 2 . .
H262 H 0.3927 0.1643 0.1081 0.0446 0.43(3) Uiso R . P 2 1 . .
H271 H 0.3998 0.0465 0.1330 0.0606 1.0000 Uiso R . . . . . .
H272 H 0.4968 0.1002 0.1440 0.0606 1.0000 Uiso R . . . . . .
H273 H 0.4363 0.1063 0.2003 0.0606 1.0000 Uiso R . . . . . .
H302 H 0.2400 0.0478 0.2021 0.0508 1.0000 Uiso R . . . . . .
H311 H 0.1910 0.1063 0.1146 0.0587 1.0000 Uiso R . . . . . .
H312 H 0.1297 0.0167 0.0843 0.0587 1.0000 Uiso R . . . . . .
H313 H 0.2265 0.0555 0.0749 0.0587 1.0000 Uiso R . . . . . .
H321 H 0.1769 -0.0990 0.2117 0.0819 1.0000 Uiso R . . . . . .
H322 H 0.1209 -0.1094 0.1439 0.0819 1.0000 Uiso R . . . . . .
H323 H 0.2177 -0.0706 0.1345 0.0819 1.0000 Uiso R . . . . . .
H331 H 0.2722 0.1263 0.3175 0.0434 1.0000 Uiso R . . . . . .
H341 H 0.2159 0.1714 0.2253 0.0515 1.0000 Uiso R . . . . . .
H342 H 0.1773 0.2030 0.2849 0.0515 1.0000 Uiso R . . . . . .
H343 H 0.2747 0.2460 0.2763 0.0515 1.0000 Uiso R . . . . . .
H351 H 0.2369 0.1274 0.4404 0.0600 1.0000 Uiso R . . . . . .
H352 H 0.1905 0.1759 0.4189 0.0600 1.0000 Uiso R . . . . . .
H353 H 0.2878 0.2190 0.4103 0.0600 1.0000 Uiso R . . . . . .
H361 H 0.1322 -0.0966 0.3454 0.0483 1.0000 Uiso R . . . . . .
H371 H 0.0959 -0.0645 0.4589 0.0511 1.0000 Uiso R . . . . . .
H372 H 0.1906 0.0006 0.4719 0.0511 1.0000 Uiso R . . . . . .
H373 H 0.1612 -0.0949 0.4657 0.0511 1.0000 Uiso R . . . . . .
H381 H 0.2688 -0.0132 0.2988 0.0770 1.0000 Uiso R . . . . . .
H382 H 0.2960 0.0319 0.3745 0.0770 1.0000 Uiso R . . . . . .
H383 H 0.2665 -0.0636 0.3683 0.0770 1.0000 Uiso R . . . . . .
H2601 H 0.2501 0.3405 0.4007 0.0333 0.549(9) Uiso R . P 1 1 . .
H2602 H 0.2556 0.3867 0.3275 0.0333 0.549(9) Uiso R . P 1 1 . .
H2603 H 0.3356 0.3893 0.3594 0.0333 0.549(9) Uiso R . P 1 1 . .
H2611 H 0.2026 0.3527 0.3976 0.0492 0.451(9) Uiso R . P 1 2 . .
H2612 H 0.2414 0.3990 0.3239 0.0492 0.451(9) Uiso R . P 1 2 . .
H2613 H 0.1918 0.4282 0.3735 0.0492 0.451(9) Uiso R . P 1 2 . .
H2701 H 0.4818 0.1946 -0.0078 0.0512 0.43(3) Uiso R . P 2 1 . .
H2702 H 0.4159 0.1008 0.0036 0.0512 0.43(3) Uiso R . P 2 1 . .
H2703 H 0.5095 0.1336 0.0243 0.0512 0.43(3) Uiso R . P 2 1 . .
H2711 H 0.4316 0.2062 0.0070 0.0409 0.57(3) Uiso R . P 2 2 . .
H2712 H 0.3723 0.1102 0.0200 0.0409 0.57(3) Uiso R . P 2 2 . .
H2713 H 0.4671 0.1450 0.0026 0.0409 0.57(3) Uiso R . P 2 2 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 2_565 Zr1 . P1 3_665 85.74(3) yes
P1 2_565 Zr1 . N1 2_565 37.48(8) yes
P1 3_665 Zr1 . N1 2_565 110.55(9) yes
P1 2_565 Zr1 . N1 3_665 114.57(9) yes
P1 3_665 Zr1 . N1 3_665 37.48(8) yes
N1 2_565 Zr1 . N1 3_665 119.979(4) yes
P1 2_565 Zr1 . Co1 . 51.78(2) yes
P1 3_665 Zr1 . Co1 . 51.78(2) yes
N1 2_565 Zr1 . Co1 . 89.17(8) yes
N1 3_665 Zr1 . Co1 . 89.17(8) yes
P1 2_565 Zr1 . P1 . 85.74(3) yes
P1 3_665 Zr1 . P1 . 85.74(3) yes
N1 2_565 Zr1 . P1 . 114.57(9) yes
N1 3_665 Zr1 . P1 . 110.55(9) yes
Co1 . Zr1 . P1 . 51.78(2) yes
P1 2_565 Zr1 . N1 . 110.55(9) yes
P1 3_665 Zr1 . N1 . 114.57(9) yes
N1 2_565 Zr1 . N1 . 119.979(4) yes
N1 3_665 Zr1 . N1 . 119.979(5) yes
Co1 . Zr1 . N1 . 89.17(8) yes
P1 . Zr1 . N1 . 37.48(8) yes
P2 3_655 Zr2 . P2 2_665 86.06(3) yes
P2 3_655 Zr2 . N2 3_655 37.73(8) yes
P2 2_665 Zr2 . N2 3_655 113.60(8) yes
P2 3_655 Zr2 . N2 2_665 112.43(8) yes
P2 2_665 Zr2 . N2 2_665 37.73(8) yes
N2 3_655 Zr2 . N2 2_665 119.998(3) yes
P2 3_655 Zr2 . Co2 . 52.00(2) yes
P2 2_665 Zr2 . Co2 . 52.00(2) yes
N2 3_655 Zr2 . Co2 . 89.72(8) yes
N2 2_665 Zr2 . Co2 . 89.72(8) yes
P2 3_655 Zr2 . P2 . 86.06(3) yes
P2 2_665 Zr2 . P2 . 86.06(3) yes
N2 3_655 Zr2 . P2 . 112.43(8) yes
N2 2_665 Zr2 . P2 . 113.60(8) yes
Co2 . Zr2 . P2 . 52.00(2) yes
P2 3_655 Zr2 . N2 . 113.60(8) yes
P2 2_665 Zr2 . N2 . 112.43(8) yes
N2 3_655 Zr2 . N2 . 119.998(3) yes
N2 2_665 Zr2 . N2 . 119.998 yes
Co2 . Zr2 . N2 . 89.72(8) yes
P2 . Zr2 . N2 . 37.73(8) yes
P3 2_555 Zr3 . P3 3_555 85.52(3) yes
P3 2_555 Zr3 . N3 3_555 117.89(8) yes
P3 3_555 Zr3 . N3 3_555 37.88(8) yes
P3 2_555 Zr3 . N3 2_555 37.88(8) yes
P3 3_555 Zr3 . N3 2_555 106.46(9) yes
N3 3_555 Zr3 . N3 2_555 119.958(6) yes
P3 2_555 Zr3 . Co3 . 51.63(2) yes
P3 3_555 Zr3 . Co3 . 51.63(2) yes
N3 3_555 Zr3 . Co3 . 88.82(8) yes
N3 2_555 Zr3 . Co3 . 88.82(8) yes
P3 2_555 Zr3 . P3 . 85.52(3) yes
P3 3_555 Zr3 . P3 . 85.52(3) yes
N3 3_555 Zr3 . P3 . 106.46(9) yes
N3 2_555 Zr3 . P3 . 117.89(8) yes
Co3 . Zr3 . P3 . 51.63(2) yes
P3 2_555 Zr3 . N3 . 106.46(9) yes
P3 3_555 Zr3 . N3 . 117.89(8) yes
N3 3_555 Zr3 . N3 . 119.958(6) yes
N3 2_555 Zr3 . N3 . 119.958(6) yes
Co3 . Zr3 . N3 . 88.82(8) yes
P3 . Zr3 . N3 . 37.88(8) yes
P1 2_565 Co1 . P1 3_665 112.29(3) yes
P1 2_565 Co1 . Zr1 . 73.52(3) yes
P1 3_665 Co1 . Zr1 . 73.52(3) yes
P1 2_565 Co1 . P1 . 112.29(3) yes
P1 3_665 Co1 . P1 . 112.29(3) yes
Zr1 . Co1 . P1 . 73.52(3) yes
P1 2_565 Co1 . N11 . 106.48(3) yes
P1 3_665 Co1 . N11 . 106.48(3) yes
Zr1 . Co1 . N11 . 179.994 yes
P1 . Co1 . N11 . 106.48(3) yes
P2 3_655 Co2 . P2 2_665 112.51(3) yes
P2 3_655 Co2 . Zr2 . 73.77(3) yes
P2 2_665 Co2 . Zr2 . 73.77(3) yes
P2 3_655 Co2 . P2 . 112.51(3) yes
P2 2_665 Co2 . P2 . 112.51(3) yes
Zr2 . Co2 . P2 . 73.77(3) yes
P2 3_655 Co2 . N21 . 106.23(3) yes
P2 2_665 Co2 . N21 . 106.23(3) yes
Zr2 . Co2 . N21 . 179.994 yes
P2 . Co2 . N21 . 106.23(3) yes
P3 3_555 Co3 . P3 2_555 113.03(3) yes
P3 3_555 Co3 . Zr3 . 74.38(3) yes
P3 2_555 Co3 . Zr3 . 74.38(3) yes
P3 3_555 Co3 . P3 . 113.03(3) yes
P3 2_555 Co3 . P3 . 113.03(3) yes
Zr3 . Co3 . P3 . 74.38(3) yes
P3 3_555 Co3 . N31 . 105.62(3) yes
P3 2_555 Co3 . N31 . 105.62(3) yes
Zr3 . Co3 . N31 . 179.994 yes
P3 . Co3 . N31 . 105.62(3) yes
Zr1 . P1 . Co1 . 54.70(3) yes
Zr1 . P1 . N1 . 50.19(10) yes
Co1 . P1 . N1 . 104.78(11) yes
Zr1 . P1 . C4 . 122.26(13) yes
Co1 . P1 . C4 . 115.39(12) yes
N1 . P1 . C4 . 106.20(16) yes
Zr1 . P1 . C7 . 131.84(18) yes
Co1 . P1 . C7 . 117.6(2) yes
N1 . P1 . C7 . 108.02(19) yes
C4 . P1 . C7 . 104.2(2) yes
Zr2 . P2 . Co2 . 54.24(3) yes
Zr2 . P2 . N2 . 49.82(10) yes
Co2 . P2 . N2 . 104.05(10) yes
Zr2 . P2 . C23 . 126.09(13) yes
Co2 . P2 . C23 . 114.58(12) yes
N2 . P2 . C23 . 107.37(17) yes
Zr2 . P2 . C26 . 130.82(13) yes
Co2 . P2 . C26 . 123.34(15) yes
N2 . P2 . C26 . 106.05(17) yes
C23 . P2 . C26 . 100.46(18) yes
Zr3 . P3 . Co3 . 54.00(3) yes
Zr3 . P3 . N3 . 50.33(10) yes
Co3 . P3 . N3 . 103.42(11) yes
Zr3 . P3 . C33 . 120.39(13) yes
Co3 . P3 . C33 . 122.53(14) yes
N3 . P3 . C33 . 103.76(16) yes
Zr3 . P3 . C36 . 136.14(16) yes
Co3 . P3 . C36 . 115.92(13) yes
N3 . P3 . C36 . 109.26(17) yes
C33 . P3 . C36 . 101.0(2) yes
P1 . N1 . Zr1 . 92.33(13) yes
P1 . N1 . C1 . 130.0(2) yes
Zr1 . N1 . C1 . 137.7(2) yes
P2 . N2 . Zr2 . 92.44(13) yes
P2 . N2 . C20 . 128.1(2) yes
Zr2 . N2 . C20 . 139.4(2) yes
P3 . N3 . Zr3 . 91.78(13) yes
P3 . N3 . C30 . 125.7(2) yes
Zr3 . N3 . C30 . 141.6(2) yes
Co1 . N11 . N12 . 179.990 yes
Co2 . N21 . N22 . 179.990 yes
Co3 . N31 . N32 . 179.989 yes
N1 . C1 . C2 . 110.3(3) yes
N1 . C1 . C3 . 109.7(3) yes
C2 . C1 . C3 . 110.5(3) yes
N1 . C1 . H11 . 108.8 no
C2 . C1 . H11 . 108.7 no
C3 . C1 . H11 . 108.8 no
C1 . C2 . H21 . 109.6 no
C1 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 109.5 no
C1 . C2 . H23 . 109.4 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
C1 . C3 . H31 . 109.7 no
C1 . C3 . H32 . 109.2 no
H31 . C3 . H32 . 109.5 no
C1 . C3 . H33 . 109.5 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
P1 . C4 . C5 . 118.1(3) yes
P1 . C4 . C6 . 113.1(3) yes
C5 . C4 . C6 . 109.6(3) yes
P1 . C4 . H41 . 104.9 no
C5 . C4 . H41 . 104.9 no
C6 . C4 . H41 . 104.9 no
C4 . C5 . H51 . 109.4 no
C4 . C5 . H52 . 109.3 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.7 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 109.6 no
C4 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
P1 . C7 . C8 . 113.6(3) yes
P1 . C7 . C260 . 125.5(5) yes
C8 . C7 . C260 . 113.1(5) yes
P1 . C7 . H72 . 99.0 no
C8 . C7 . H72 . 99.5 no
C260 . C7 . H72 . 99.5 no
P1 . C7 . C8 . 113.6(3) yes
P1 . C7 . C261 . 119.1(5) yes
C8 . C7 . C261 . 120.6(5) yes
P1 . C7 . H71 . 98.6 no
C8 . C7 . H71 . 98.6 no
C261 . C7 . H71 . 98.7 no
C7 . C8 . H81 . 109.4 no
C7 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C23 . C9 . H91 . 109.5 no
C23 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.5 no
C23 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
N2 . C20 . C21 . 110.0(3) yes
N2 . C20 . C22 . 110.2(3) yes
C21 . C20 . C22 . 109.5(3) yes
N2 . C20 . H201 . 109.2 no
C21 . C20 . H201 . 108.9 no
C22 . C20 . H201 . 109.0 no
C20 . C21 . H211 . 109.4 no
C20 . C21 . H212 . 109.7 no
H211 . C21 . H212 . 109.5 no
C20 . C21 . H213 . 109.3 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C20 . C22 . H221 . 109.1 no
C20 . C22 . H222 . 109.9 no
H221 . C22 . H222 . 109.5 no
C20 . C22 . H223 . 109.4 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
P2 . C23 . C9 . 113.0(3) yes
P2 . C23 . C25 . 118.7(3) yes
C9 . C23 . C25 . 109.2(4) yes
P2 . C23 . H232 . 106.3 no
C9 . C23 . H232 . 101.9 no
C25 . C23 . H232 . 106.1 no
C23 . C25 . H251 . 109.1 no
C23 . C25 . H252 . 109.2 no
H251 . C25 . H252 . 109.5 no
C23 . C25 . H253 . 110.1 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
P2 . C26 . C27 . 116.3(3) yes
P2 . C26 . C270 . 108.2(6) yes
C27 . C26 . C270 . 102.2(7) yes
P2 . C26 . H262 . 109.8 no
C27 . C26 . H262 . 109.7 no
C270 . C26 . H262 . 110.3 no
P2 . C26 . C27 . 116.3(3) yes
P2 . C26 . C271 . 113.5(4) yes
C27 . C26 . C271 . 119.6(6) yes
P2 . C26 . H261 . 100.6 no
C27 . C26 . H261 . 100.8 no
C271 . C26 . H261 . 101.6 no
C26 . C27 . H271 . 109.5 no
C26 . C27 . H272 . 109.3 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . H273 . 109.6 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
N3 . C30 . C31 . 109.8(3) yes
N3 . C30 . C32 . 110.2(4) yes
C31 . C30 . C32 . 109.0(4) yes
N3 . C30 . H302 . 109.4 no
C31 . C30 . H302 . 109.2 no
C32 . C30 . H302 . 109.3 no
C30 . C31 . H311 . 109.3 no
C30 . C31 . H312 . 109.2 no
H311 . C31 . H312 . 109.5 no
C30 . C31 . H313 . 109.9 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C30 . C32 . H321 . 109.4 no
C30 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 109.5 no
C30 . C32 . H323 . 109.8 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
P3 . C33 . C34 . 111.5(3) yes
P3 . C33 . C35 . 111.9(3) yes
C34 . C33 . C35 . 110.6(4) yes
P3 . C33 . H331 . 107.6 no
C34 . C33 . H331 . 107.4 no
C35 . C33 . H331 . 107.6 no
C33 . C34 . H341 . 109.6 no
C33 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C33 . C35 . H351 . 109.1 no
C33 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 109.5 no
C33 . C35 . H353 . 109.8 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
P3 . C36 . C37 . 113.8(3) yes
P3 . C36 . C38 . 117.4(3) yes
C37 . C36 . C38 . 107.9(3) yes
P3 . C36 . H361 . 105.4 no
C37 . C36 . H361 . 105.6 no
C38 . C36 . H361 . 105.6 no
C36 . C37 . H371 . 109.5 no
C36 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 109.5 no
C36 . C37 . H373 . 109.3 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C36 . C38 . H381 . 109.5 no
C36 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C36 . C38 . H383 . 109.3 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C7 . C260 . H2601 . 109.6 no
C7 . C260 . H2602 . 109.6 no
H2601 . C260 . H2602 . 109.5 no
C7 . C260 . H2603 . 109.2 no
H2601 . C260 . H2603 . 109.5 no
H2602 . C260 . H2603 . 109.5 no
C7 . C261 . H2611 . 109.0 no
C7 . C261 . H2612 . 109.3 no
H2611 . C261 . H2612 . 109.7 no
C7 . C261 . H2613 . 109.8 no
H2611 . C261 . H2613 . 109.7 no
H2612 . C261 . H2613 . 109.4 no
C26 . C270 . H2701 . 109.6 no
C26 . C270 . H2702 . 108.9 no
H2701 . C270 . H2702 . 108.8 no
C26 . C270 . H2703 . 109.9 no
H2701 . C270 . H2703 . 110.2 no
H2702 . C270 . H2703 . 109.5 no
C26 . C271 . H2711 . 109.4 no
C26 . C271 . H2712 . 109.0 no
H2711 . C271 . H2712 . 109.5 no
C26 . C271 . H2713 . 110.1 no
H2711 . C271 . H2713 . 109.5 no
H2712 . C271 . H2713 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 . P1 2_565 2.7462(10) yes
Zr1 . P1 3_665 2.7462(10) yes
Zr1 . N1 2_565 2.111(3) yes
Zr1 . N1 3_665 2.111(3) yes
Zr1 . Co1 . 2.3373(10) yes
Zr1 . P1 . 2.7462(10) yes
Zr1 . N1 . 2.111(3) yes
Zr2 . P2 3_655 2.7572(10) yes
Zr2 . P2 2_665 2.7572(10) yes
Zr2 . N2 3_655 2.109(3) yes
Zr2 . N2 2_665 2.109(3) yes
Zr2 . Co2 . 2.3303(10) yes
Zr2 . P2 . 2.7572(10) yes
Zr2 . N2 . 2.109(3) yes
Zr3 . P3 2_555 2.7579(10) yes
Zr3 . P3 3_555 2.7579(10) yes
Zr3 . N3 3_555 2.124(3) yes
Zr3 . N3 2_555 2.124(3) yes
Zr3 . Co3 . 2.3167(9) yes
Zr3 . P3 . 2.7579(10) yes
Zr3 . N3 . 2.124(3) yes
Co1 . P1 2_565 2.2498(10) yes
Co1 . P1 3_665 2.2498(10) yes
Co1 . P1 . 2.2498(10) yes
Co1 . N11 . 1.799(6) yes
Co2 . P2 3_655 2.2628(9) yes
Co2 . P2 2_665 2.2628(9) yes
Co2 . P2 . 2.2628(9) yes
Co2 . N21 . 1.835(6) yes
Co3 . P3 3_555 2.2450(10) yes
Co3 . P3 2_555 2.2450(10) yes
Co3 . P3 . 2.2450(10) yes
Co3 . N31 . 1.864(6) yes
P1 . N1 . 1.672(3) yes
P1 . C4 . 1.869(4) yes
P1 . C7 . 1.859(5) yes
P2 . N2 . 1.689(3) yes
P2 . C23 . 1.880(4) yes
P2 . C26 . 1.857(4) yes
P3 . N3 . 1.694(3) yes
P3 . C33 . 1.855(4) yes
P3 . C36 . 1.870(4) yes
N1 . C1 . 1.482(5) yes
N2 . C20 . 1.461(4) yes
N3 . C30 . 1.471(4) yes
N11 . N12 . 1.178(8) yes
N21 . N22 . 1.093(8) yes
N31 . N32 . 1.062(9) yes
C1 . C2 . 1.516(5) yes
C1 . C3 . 1.514(5) yes
C1 . H11 . 0.950 no
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C3 . H33 . 0.950 no
C4 . C5 . 1.537(5) yes
C4 . C6 . 1.534(5) yes
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . C8 . 1.506(6) yes
C7 . C260 . 1.378(8) yes
C7 . H72 . 0.959 no
C7 . C8 . 1.506(6) yes
C7 . C261 . 1.400(10) yes
C7 . H71 . 0.941 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . C23 . 1.482(6) yes
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C20 . C21 . 1.522(5) yes
C20 . C22 . 1.527(5) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . C25 . 1.524(5) yes
C23 . H232 . 0.956 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . C27 . 1.476(6) yes
C26 . C270 . 1.647(14) yes
C26 . H262 . 0.950 no
C26 . C27 . 1.476(6) yes
C26 . C271 . 1.475(9) yes
C26 . H261 . 0.954 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C30 . C31 . 1.522(5) yes
C30 . C32 . 1.526(7) yes
C30 . H302 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . C34 . 1.522(6) yes
C33 . C35 . 1.530(5) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.529(5) yes
C36 . C38 . 1.538(6) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C260 . H2601 . 0.950 no
C260 . H2602 . 0.950 no
C260 . H2603 . 0.950 no
C261 . H2611 . 0.950 no
C261 . H2612 . 0.951 no
C261 . H2613 . 0.950 no
C270 . H2701 . 0.943 no
C270 . H2702 . 0.950 no
C270 . H2703 . 0.950 no
C271 . H2711 . 0.950 no
C271 . H2712 . 0.950 no
C271 . H2713 . 0.950 no
