#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:20:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179408 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/05/4330508.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_4330508
loop_
_publ_author_name
'Alison R. Fout'
'Dianne J. Xiao'
'Qinliang Zhao'
'T. David Harris'
'Evan R. King'
'Emily V. Eames'
'Shao-Liang Zheng'
'Theodore A. Betley'
_publ_section_title
;
 Trigonal Mn3 and Co3 Clusters Supported by Weak-Field Ligands: A
 Structural, Spectroscopic, Magnetic, and Computational Investigation into
 the Correlation of Molecular and Electronic Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10290
_journal_page_last               10299
_journal_paper_doi               10.1021/ic301278m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C66 H75 Co3 F6 N6 P4'
_chemical_formula_weight         1366.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.251(2)
_cell_length_b                   20.251(2)
_cell_length_c                   25.625(3)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.638
_cell_measurement_theta_min      2.383
_cell_volume                     9101.0(17)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8774
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+7.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3504
_reflns_number_total             4465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301278m_si_003_11.cif
_cod_data_source_block           CHTACo2PMe2PHPF6
_cod_original_cell_volume        9101.4(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4330508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Co1 Co 0.596772(16) 0.326948(16) 0.637542(11) 0.01353(9) Uani 1 1 d . . .
P1 P 0.48181(3) 0.31525(3) 0.64642(2) 0.01693(13) Uani 1 1 d . . .
N1 N 0.65851(10) 0.41381(10) 0.68309(7) 0.0156(4) Uani 1 1 d . . .
N2 N 0.65858(10) 0.41365(10) 0.59023(7) 0.0163(4) Uani 1 1 d . . .
C1 C 0.65958(13) 0.40278(13) 0.53314(8) 0.0202(5) Uani 1 1 d . . .
H1A H 0.6553 0.4445 0.5155 0.024 Uiso 1 1 calc R . .
C2 C 0.59192(14) 0.32642(13) 0.51552(9) 0.0226(5) Uani 1 1 d . . .
H2A H 0.5887 0.3261 0.4770 0.027 Uiso 1 1 calc R . .
H2B H 0.5443 0.3220 0.5295 0.027 Uiso 1 1 calc R . .
C3 C 0.65161(12) 0.47619(12) 0.60946(8) 0.0171(4) Uani 1 1 d . . .
C4 C 0.64537(13) 0.53248(13) 0.58331(9) 0.0221(5) Uani 1 1 d . . .
H4 H 0.6456 0.5339 0.5462 0.027 Uiso 1 1 calc R . .
C5 C 0.63861(13) 0.58766(13) 0.61246(10) 0.0248(5) Uani 1 1 d . . .
H5 H 0.6335 0.6261 0.5947 0.030 Uiso 1 1 calc R . .
C6 C 0.63920(13) 0.58722(13) 0.66598(10) 0.0246(5) Uani 1 1 d . . .
H6 H 0.6349 0.6253 0.6848 0.030 Uiso 1 1 calc R . .
C7 C 0.64611(12) 0.53076(12) 0.69290(9) 0.0200(5) Uani 1 1 d . . .
H7 H 0.6470 0.5304 0.7300 0.024 Uiso 1 1 calc R . .
C8 C 0.65162(12) 0.47576(12) 0.66462(8) 0.0163(4) Uani 1 1 d . . .
C9 C 0.46397(13) 0.39146(13) 0.62541(9) 0.0205(5) Uani 1 1 d . . .
C10 C 0.45588(14) 0.40073(15) 0.57252(10) 0.0301(6) Uani 1 1 d . . .
H10 H 0.4618 0.3690 0.5479 0.036 Uiso 1 1 calc R . .
C11 C 0.43924(15) 0.45581(17) 0.55510(11) 0.0367(7) Uani 1 1 d . . .
H11 H 0.4344 0.4616 0.5188 0.044 Uiso 1 1 calc R . .
C12 C 0.42964(16) 0.50237(16) 0.59034(12) 0.0380(7) Uani 1 1 d . . .
H12 H 0.4176 0.5395 0.5784 0.046 Uiso 1 1 calc R . .
C13 C 0.43792(15) 0.49405(15) 0.64318(11) 0.0346(6) Uani 1 1 d . . .
H13 H 0.4313 0.5255 0.6676 0.041 Uiso 1 1 calc R . .
C14 C 0.45591(14) 0.43973(14) 0.66063(10) 0.0270(5) Uani 1 1 d . . .
H14 H 0.4628 0.4355 0.6969 0.032 Uiso 1 1 calc R . .
C15 C 0.45540(14) 0.30202(14) 0.71505(9) 0.0230(5) Uani 1 1 d . . .
H15A H 0.4047 0.2965 0.7191 0.035 Uiso 1 1 calc R . .
H15B H 0.4927 0.3464 0.7350 0.035 Uiso 1 1 calc R . .
H15C H 0.4545 0.2561 0.7281 0.035 Uiso 1 1 calc R . .
C16 C 0.40088(13) 0.23265(13) 0.61618(9) 0.0222(5) Uani 1 1 d . . .
H16A H 0.3542 0.2347 0.6226 0.033 Uiso 1 1 calc R . .
H16B H 0.3955 0.1858 0.6313 0.033 Uiso 1 1 calc R . .
H16C H 0.4095 0.2333 0.5785 0.033 Uiso 1 1 calc R . .
C1S C 0.33787(17) 0.25057(17) 0.48020(10) 0.0367(7) Uani 1 1 d . . .
H1S H 0.3305 0.2929 0.4855 0.044 Uiso 1 1 calc R . .
C2S C 0.28334(17) 0.17893(16) 0.49683(10) 0.0356(6) Uani 1 1 d . . .
H2S H 0.2384 0.1718 0.5136 0.043 Uiso 1 1 calc R . .
C3S C 0.29415(18) 0.11785(17) 0.48907(10) 0.0382(7) Uani 1 1 d . . .
H3S H 0.2566 0.0686 0.5006 0.046 Uiso 1 1 calc R . .
C4S C 0.35905(18) 0.12771(17) 0.46468(11) 0.0383(7) Uani 1 1 d . . .
H4S H 0.3661 0.0852 0.4594 0.046 Uiso 1 1 calc R . .
C5S C 0.41395(17) 0.19910(17) 0.44784(11) 0.0389(7) Uani 1 1 d . . .
H5S H 0.4586 0.2058 0.4309 0.047 Uiso 1 1 calc R . .
C6S C 0.40339(17) 0.26078(17) 0.45577(11) 0.0379(7) Uani 1 1 d . . .
H6S H 0.4411 0.3101 0.4445 0.046 Uiso 1 1 calc R . .
H1 H 0.6589(15) 0.4115(15) 0.7134(11) 0.025(8) Uiso 1 1 d . . .
P2 P 0.6667 0.3333 0.8333 0.0436(5) Uani 1 6 d SDU . .
F1 F 0.7175(4) 0.40471(19) 0.79661(11) 0.0623(13) Uani 0.757(14) 1 d PDU A 1
F1A F 0.683(3) 0.4063(11) 0.7996(7) 0.0623(13) Uani 0.146(12) 1 d PDU A 2
F1B F 0.7432(8) 0.360(2) 0.8008(7) 0.0623(13) Uani 0.097(7) 1 d PDU B 3
P3 P 0.6667 0.3333 0.3333 0.0739(8) Uani 1 6 d SU . .
F2 F 0.6000(8) 0.3330(10) 0.3657(5) 0.126(2) Uani 0.303(8) 1 d PU C 1
F2A F 0.5970(3) 0.2814(4) 0.3694(2) 0.126(2) Uani 0.697(8) 1 d P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 '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'
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
N1 Co1 N1 99.11(11) . 2_655
N1 Co1 N2 74.41(8) . .
N1 Co1 N2 150.68(8) 2_655 .
N1 Co1 N2 150.72(8) . 2_655
N1 Co1 N2 74.38(8) 2_655 2_655
N2 Co1 N2 97.12(10) . 2_655
N1 Co1 P1 101.46(6) . .
N1 Co1 P1 100.63(6) 2_655 .
N2 Co1 P1 108.66(6) . .
N2 Co1 P1 107.78(5) 2_655 .
N1 Co1 Co1 53.13(6) . 3_665
N1 Co1 Co1 99.23(5) 2_655 3_665
N2 Co1 Co1 53.66(5) . 3_665
N2 Co1 Co1 99.03(5) 2_655 3_665
P1 Co1 Co1 150.04(2) . 3_665
N1 Co1 Co1 99.26(5) . 2_655
N1 Co1 Co1 53.08(6) 2_655 2_655
N2 Co1 Co1 99.03(5) . 2_655
N2 Co1 Co1 53.65(5) 2_655 2_655
P1 Co1 Co1 148.93(2) . 2_655
Co1 Co1 Co1 60.0 3_665 2_655
C15 P1 C16 102.24(11) . .
C15 P1 C9 103.93(11) . .
C16 P1 C9 100.48(11) . .
C15 P1 Co1 109.19(8) . .
C16 P1 Co1 117.68(8) . .
C9 P1 Co1 121.01(8) . .
C8 N1 Co1 107.25(14) . .
C8 N1 Co1 107.81(14) . 3_665
Co1 N1 Co1 73.79(7) . 3_665
C8 N1 H1 113(2) . .
Co1 N1 H1 124(2) . .
Co1 N1 H1 124(2) 3_665 .
C3 N2 C1 119.13(18) . .
C3 N2 Co1 106.01(13) . .
C1 N2 Co1 121.50(14) . .
C3 N2 Co1 106.56(13) . 3_665
C1 N2 Co1 121.58(14) . 3_665
Co1 N2 Co1 72.70(6) . 3_665
N2 C1 C2 111.64(18) . .
N2 C1 C2 111.52(18) . 3_665
C2 C1 C2 109.7(2) . 3_665
N2 C1 H1A 107.9 . .
C2 C1 H1A 107.9 . .
C2 C1 H1A 107.9 3_665 .
C1 C2 C1 113.7(2) . 2_655
C1 C2 H2A 108.8 . .
C1 C2 H2A 108.8 2_655 .
C1 C2 H2B 108.8 . .
C1 C2 H2B 108.8 2_655 .
H2A C2 H2B 107.7 . .
C4 C3 C8 119.4(2) . .
C4 C3 N2 130.8(2) . .
C8 C3 N2 109.80(19) . .
C3 C4 C5 118.9(2) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 121.4(2) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 120.2(2) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 118.8(2) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 N1 128.7(2) . .
C7 C8 C3 121.3(2) . .
N1 C8 C3 109.94(19) . .
C10 C9 C14 118.2(2) . .
C10 C9 P1 119.10(19) . .
C14 C9 P1 122.69(18) . .
C9 C10 C11 120.9(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 119.1(3) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 120.3(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C9 120.8(2) . .
C13 C14 H14 119.6 . .
C9 C14 H14 119.6 . .
P1 C15 H15A 109.5 . .
P1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
P1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
P1 C16 H16A 109.5 . .
P1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
P1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C2S C1S C6S 120.0(3) . .
C2S C1S H1S 120.0 . .
C6S C1S H1S 120.0 . .
C3S C2S C1S 119.8(3) . .
C3S C2S H2S 120.1 . .
C1S C2S H2S 120.1 . .
C2S C3S C4S 120.4(3) . .
C2S C3S H3S 119.8 . .
C4S C3S H3S 119.8 . .
C3S C4S C5S 120.3(3) . .
C3S C4S H4S 119.9 . .
C5S C4S H4S 119.9 . .
C4S C5S C6S 119.5(3) . .
C4S C5S H5S 120.2 . .
C6S C5S H5S 120.2 . .
C5S C6S C1S 120.0(3) . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
F1 P2 F1 180.00(16) 3_665 18_546
F1 P2 F1 88.77(16) 3_665 .
F1 P2 F1 91.23(17) 18_546 .
F1 P2 F1 91.23(17) 3_665 16_656
F1 P2 F1 88.78(16) 18_546 16_656
F1 P2 F1 179.993(1) . 16_656
F1 P2 F1 91.23(17) 3_665 17_556
F1 P2 F1 88.77(17) 18_546 17_556
F1 P2 F1 91.23(17) . 17_556
F1 P2 F1 88.77(16) 16_656 17_556
F1 P2 F1 88.77(17) 3_665 2_655
F1 P2 F1 91.23(17) 18_546 2_655
F1 P2 F1 88.77(16) . 2_655
F1 P2 F1 91.23(17) 16_656 2_655
F1 P2 F1 179.996(2) 17_556 2_655
F1A P2 F1A 93.5(11) 3_665 2_655
F1A P2 F1A 86.5(11) 3_665 16_656
F1A P2 F1A 86.5(11) 2_655 16_656
F1A P2 F1A 86.5(11) 3_665 17_556
F1A P2 F1A 179.996(5) 2_655 17_556
F1A P2 F1A 93.5(11) 16_656 17_556
F1A P2 F1A 93.5(11) 3_665 .
F1A P2 F1A 93.5(11) 2_655 .
F1A P2 F1A 179.994(15) 16_656 .
F1A P2 F1A 86.5(11) 17_556 .
F1A P2 F1A 180.0(18) 3_665 18_546
F1A P2 F1A 86.5(11) 2_655 18_546
F1A P2 F1A 93.5(11) 16_656 18_546
F1A P2 F1A 93.5(11) 17_556 18_546
F1A P2 F1A 86.5(11) . 18_546
F2A P3 F2A 91.1(3) 2_655 18_545
F2A P3 F2A 91.1(3) 2_655 16_655
F2A P3 F2A 88.9(3) 18_545 16_655
F2A P3 F2A 179.996(2) 2_655 17
F2A P3 F2A 88.9(3) 18_545 17
F2A P3 F2A 88.9(3) 16_655 17
F2A P3 F2A 88.9(3) 2_655 .
F2A P3 F2A 91.1(3) 18_545 .
F2A P3 F2A 179.995(1) 16_655 .
F2A P3 F2A 91.1(3) 17 .
F2A P3 F2A 88.9(3) 2_655 3_665
F2A P3 F2A 179.998(2) 18_545 3_665
F2A P3 F2A 91.1(3) 16_655 3_665
F2A P3 F2A 91.1(3) 17 3_665
F2A P3 F2A 88.9(3) . 3_665
F2 P3 F2 84.9(7) 2_655 16_655
F2 P3 F2 84.9(7) 2_655 18_545
F2 P3 F2 95.1(7) 16_655 18_545
F2 P3 F2 179.996(4) 2_655 17
F2 P3 F2 95.1(7) 16_655 17
F2 P3 F2 95.1(7) 18_545 17
F2 P3 F2 95.1(7) 2_655 3_665
F2 P3 F2 84.9(7) 16_655 3_665
F2 P3 F2 179.996(3) 18_545 3_665
F2 P3 F2 84.9(7) 17 3_665
F2 P3 F2 95.1(7) 2_655 .
F2 P3 F2 179.998(3) 16_655 .
F2 P3 F2 84.9(7) 18_545 .
F2 P3 F2 84.9(7) 17 .
F2 P3 F2 95.1(7) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.9546(19) .
Co1 N1 1.9558(19) 2_655
Co1 N2 1.9804(18) .
Co1 N2 1.9806(18) 2_655
Co1 P1 2.2308(7) .
Co1 Co1 2.3477(6) 3_665
Co1 Co1 2.3477(6) 2_655
P1 C15 1.819(2) .
P1 C16 1.828(2) .
P1 C9 1.833(2) .
N1 C8 1.412(3) .
N1 Co1 1.9558(19) 3_665
N1 H1 0.78(3) .
N2 C3 1.430(3) .
N2 C1 1.481(3) .
N2 Co1 1.9806(18) 3_665
C1 C2 1.534(3) .
C1 C2 1.534(3) 3_665
C1 H1A 1.0000 .
C2 C1 1.534(3) 2_655
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.382(3) .
C3 C8 1.413(3) .
C4 C5 1.407(3) .
C4 H4 0.9500 .
C5 C6 1.372(3) .
C5 H5 0.9500 .
C6 C7 1.401(3) .
C6 H6 0.9500 .
C7 C8 1.379(3) .
C7 H7 0.9500 .
C9 C10 1.389(3) .
C9 C14 1.399(3) .
C10 C11 1.390(4) .
C10 H10 0.9500 .
C11 C12 1.388(4) .
C11 H11 0.9500 .
C12 C13 1.385(4) .
C12 H12 0.9500 .
C13 C14 1.394(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C1S C2S 1.380(4) .
C1S C6S 1.386(4) .
C1S H1S 0.9500 .
C2S C3S 1.374(4) .
C2S H2S 0.9500 .
C3S C4S 1.377(4) .
C3S H3S 0.9500 .
C4S C5S 1.380(4) .
C4S H4S 0.9500 .
C5S C6S 1.384(4) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
P2 F1 1.596(2) 3_665
P2 F1 1.596(2) 18_546
P2 F1 1.596(2) .
P2 F1 1.596(2) 16_656
P2 F1 1.596(2) 17_556
P2 F1 1.596(2) 2_655
P2 F1A 1.597(3) 3_665
P2 F1A 1.597(3) 2_655
P2 F1A 1.597(3) 16_656
P2 F1A 1.597(3) 17_556
P2 F1A 1.597(3) .
P2 F1A 1.597(3) 18_546
P3 F2A 1.572(5) 2_655
P3 F2A 1.572(5) 18_545
P3 F2A 1.572(5) 16_655
P3 F2A 1.572(5) 17
P3 F2A 1.572(5) .
P3 F2A 1.572(5) 3_665
P3 F2 1.582(14) 2_655
P3 F2 1.582(14) 16_655
P3 F2 1.582(14) 18_545
P3 F2 1.582(14) 17
P3 F2 1.582(14) 3_665
P3 F2 1.582(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Co1 P1 C15 -57.19(10) . .
N1 Co1 P1 C15 44.49(10) 2_655 .
N2 Co1 P1 C15 -134.43(10) . .
N2 Co1 P1 C15 121.34(10) 2_655 .
Co1 Co1 P1 C15 -86.23(9) 3_665 .
Co1 Co1 P1 C15 73.71(9) 2_655 .
N1 Co1 P1 C16 -173.04(10) . .
N1 Co1 P1 C16 -71.36(11) 2_655 .
N2 Co1 P1 C16 109.72(10) . .
N2 Co1 P1 C16 5.50(11) 2_655 .
Co1 Co1 P1 C16 157.92(8) 3_665 .
Co1 Co1 P1 C16 -42.13(10) 2_655 .
N1 Co1 P1 C9 63.25(11) . .
N1 Co1 P1 C9 164.94(10) 2_655 .
N2 Co1 P1 C9 -13.99(11) . .
N2 Co1 P1 C9 -118.21(10) 2_655 .
Co1 Co1 P1 C9 34.21(10) 3_665 .
Co1 Co1 P1 C9 -165.84(9) 2_655 .
N1 Co1 N1 C8 -161.18(15) 2_655 .
N2 Co1 N1 C8 48.12(14) . .
N2 Co1 N1 C8 124.57(17) 2_655 .
P1 Co1 N1 C8 -58.28(14) . .
Co1 Co1 N1 C8 104.08(15) 3_665 .
Co1 Co1 N1 C8 145.00(13) 2_655 .
N1 Co1 N1 Co1 94.74(7) 2_655 3_665
N2 Co1 N1 Co1 -55.95(7) . 3_665
N2 Co1 N1 Co1 20.49(17) 2_655 3_665
P1 Co1 N1 Co1 -162.36(4) . 3_665
Co1 Co1 N1 Co1 40.92(5) 2_655 3_665
N1 Co1 N2 C3 -47.41(13) . .
N1 Co1 N2 C3 -128.15(17) 2_655 .
N2 Co1 N2 C3 161.23(14) 2_655 .
P1 Co1 N2 C3 49.69(14) . .
Co1 Co1 N2 C3 -102.78(14) 3_665 .
Co1 Co1 N2 C3 -144.58(12) 2_655 .
N1 Co1 N2 C1 172.27(18) . .
N1 Co1 N2 C1 91.5(2) 2_655 .
N2 Co1 N2 C1 20.90(16) 2_655 .
P1 Co1 N2 C1 -90.63(16) . .
Co1 Co1 N2 C1 116.89(17) 3_665 .
Co1 Co1 N2 C1 75.10(16) 2_655 .
N1 Co1 N2 Co1 55.38(7) . 3_665
N1 Co1 N2 Co1 -25.37(17) 2_655 3_665
N2 Co1 N2 Co1 -95.99(6) 2_655 3_665
P1 Co1 N2 Co1 152.47(3) . 3_665
Co1 Co1 N2 Co1 -41.80(4) 2_655 3_665
C3 N2 C1 C2 -118.0(2) . .
Co1 N2 C1 C2 17.4(2) . .
Co1 N2 C1 C2 105.53(19) 3_665 .
C3 N2 C1 C2 118.9(2) . 3_665
Co1 N2 C1 C2 -105.72(19) . 3_665
Co1 N2 C1 C2 -17.6(2) 3_665 3_665
N2 C1 C2 C1 -70.1(2) . 2_655
C2 C1 C2 C1 54.1(3) 3_665 2_655
C1 N2 C3 C4 -0.2(3) . .
Co1 N2 C3 C4 -141.6(2) . .
Co1 N2 C3 C4 142.1(2) 3_665 .
C1 N2 C3 C8 179.82(18) . .
Co1 N2 C3 C8 38.37(19) . .
Co1 N2 C3 C8 -37.9(2) 3_665 .
C8 C3 C4 C5 -0.5(3) . .
N2 C3 C4 C5 179.5(2) . .
C3 C4 C5 C6 0.9(4) . .
C4 C5 C6 C7 -0.4(4) . .
C5 C6 C7 C8 -0.5(3) . .
C6 C7 C8 N1 -179.6(2) . .
C6 C7 C8 C3 1.0(3) . .
Co1 N1 C8 C7 141.3(2) . .
Co1 N1 C8 C7 -140.7(2) 3_665 .
Co1 N1 C8 C3 -39.3(2) . .
Co1 N1 C8 C3 38.7(2) 3_665 .
C4 C3 C8 C7 -0.5(3) . .
N2 C3 C8 C7 179.50(19) . .
C4 C3 C8 N1 -179.99(19) . .
N2 C3 C8 N1 0.0(2) . .
C15 P1 C9 C10 -160.7(2) . .
C16 P1 C9 C10 -55.2(2) . .
Co1 P1 C9 C10 76.3(2) . .
C15 P1 C9 C14 17.4(2) . .
C16 P1 C9 C14 123.0(2) . .
Co1 P1 C9 C14 -105.57(19) . .
C14 C9 C10 C11 -0.8(4) . .
P1 C9 C10 C11 177.4(2) . .
C9 C10 C11 C12 -0.6(4) . .
C10 C11 C12 C13 0.9(4) . .
C11 C12 C13 C14 0.2(4) . .
C12 C13 C14 C9 -1.7(4) . .
C10 C9 C14 C13 2.0(4) . .
P1 C9 C14 C13 -176.2(2) . .
C6S C1S C2S C3S -0.1(4) . .
C1S C2S C3S C4S -0.1(4) . .
C2S C3S C4S C5S 0.1(4) . .
C3S C4S C5S C6S 0.2(4) . .
C4S C5S C6S C1S -0.4(4) . .
C2S C1S C6S C5S 0.3(4) . .
