#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:47:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179263 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318353.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_4318353
loop_
_publ_author_name
'Daniel L. Reger'
'Christine A. Little'
'Mark D. Smith'
'Gary J. Long'
_publ_section_title
;
 Solid-State Structural and Magnetic Investigations of
 {M[HC(3,5-Me2pz)3]2}(BF4)2 (M = Fe, Co, Ni, Cu): Observation of a
 Thermally Induced Solid-State Phase Change Controlling an Iron(II)
 Spin-State Crossover
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4453
_journal_page_last               4460
_journal_paper_doi               10.1021/ic0112645
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H44 B2 Co F8 N12'
_chemical_formula_weight         829.34
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.153(3)
_cell_angle_beta                 104.872(3)
_cell_angle_gamma                116.544(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2924(15)
_cell_length_b                   11.3634(17)
_cell_length_c                   19.128(3)
_cell_measurement_reflns_used    6557
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      26.356
_cell_measurement_theta_min      2.254
_cell_volume                     1910.6(5)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14014
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         14014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0685
_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)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                9386
_reflns_number_total             14014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0112645_2.cif
_cod_data_source_block           co148k
_cod_database_code               4318353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 1.0000 0.5000 0.0209(3) Uani 1 2 d S . .
C1 C 0.3034(7) 0.9439(5) 0.6079(3) 0.0219(15) Uani 1 1 d . . .
H1 H 0.2410 0.9267 0.6426 0.026 Uiso 1 1 d R . .
C11 C 0.2990(7) 1.1663(5) 0.6135(4) 0.0303(16) Uani 1 1 d . . .
C12 C 0.3792(7) 1.2836(6) 0.5889(4) 0.0357(18) Uani 1 1 d . . .
H12 H 0.3732 1.3641 0.5946 0.043 Uiso 1 1 calc R . .
C13 C 0.4721(7) 1.2589(6) 0.5533(4) 0.0301(16) Uani 1 1 d . . .
C14 C 0.1800(7) 1.1281(6) 0.6517(4) 0.0405(18) Uani 1 1 d . . .
H14A H 0.0829 1.0592 0.6192 0.061 Uiso 1 1 calc R . .
H14B H 0.1692 1.2064 0.6648 0.061 Uiso 1 1 calc R . .
H14C H 0.2097 1.0935 0.6963 0.061 Uiso 1 1 calc R . .
C15 C 0.5849(7) 1.3552(5) 0.5183(4) 0.0432(18) Uani 1 1 d . . .
H15A H 0.6845 1.4039 0.5552 0.065 Uiso 1 1 calc R . .
H15B H 0.5499 1.4184 0.4985 0.065 Uiso 1 1 calc R . .
H15C H 0.5934 1.3058 0.4786 0.065 Uiso 1 1 calc R . .
C21 C 0.4934(7) 0.9199(6) 0.7139(4) 0.0237(15) Uani 1 1 d . . .
C22 C 0.6246(7) 0.9104(6) 0.7186(4) 0.0261(15) Uani 1 1 d . . .
H22 H 0.6910 0.9035 0.7612 0.031 Uiso 1 1 calc R . .
C23 C 0.6398(7) 0.9132(6) 0.6482(4) 0.0251(15) Uani 1 1 d . . .
C24 C 0.4194(7) 0.9254(6) 0.7715(4) 0.0341(17) Uani 1 1 d . . .
H24A H 0.4408 1.0174 0.7848 0.051 Uiso 1 1 calc R . .
H24B H 0.4600 0.8939 0.8149 0.051 Uiso 1 1 calc R . .
H24C H 0.3092 0.8685 0.7522 0.051 Uiso 1 1 calc R . .
C25 C 0.7579(7) 0.8927(6) 0.6226(4) 0.048(2) Uani 1 1 d . . .
H25A H 0.7265 0.7973 0.6138 0.072 Uiso 1 1 calc R . .
H25B H 0.8566 0.9381 0.6603 0.072 Uiso 1 1 calc R . .
H25C H 0.7663 0.9296 0.5771 0.072 Uiso 1 1 calc R . .
C31 C 0.0690(7) 0.7458(5) 0.5265(4) 0.0249(15) Uani 1 1 d . . .
C32 C 0.0282(7) 0.6939(6) 0.4548(4) 0.0293(15) Uani 1 1 d . . .
H32 H -0.0655 0.6200 0.4281 0.035 Uiso 1 1 calc R . .
C33 C 0.1508(7) 0.7702(6) 0.4275(4) 0.0276(15) Uani 1 1 d . . .
C34 C -0.0173(7) 0.7082(5) 0.5826(3) 0.0299(16) Uani 1 1 d . . .
H34A H 0.0266 0.6662 0.6189 0.045 Uiso 1 1 calc R . .
H34B H -0.1244 0.6458 0.5581 0.045 Uiso 1 1 calc R . .
H34C H -0.0100 0.7885 0.6071 0.045 Uiso 1 1 calc R . .
C35 C 0.1566(7) 0.7527(6) 0.3518(3) 0.0419(16) Uani 1 1 d . . .
H35A H 0.1008 0.7927 0.3206 0.063 Uiso 1 1 calc R . .
H35B H 0.1100 0.6575 0.3332 0.063 Uiso 1 1 calc R . .
H35C H 0.2627 0.7963 0.3514 0.063 Uiso 1 1 calc R . .
N11 N 0.4555(6) 1.1351(4) 0.5553(3) 0.0272(13) Uani 1 1 d . . .
N12 N 0.3490(6) 1.0795(4) 0.5931(3) 0.0242(12) Uani 1 1 d . . .
N21 N 0.5276(6) 0.9246(4) 0.5998(3) 0.0249(12) Uani 1 1 d . . .
N22 N 0.4374(6) 0.9283(5) 0.6432(3) 0.0242(13) Uani 1 1 d . . .
N31 N 0.2619(6) 0.8646(5) 0.4811(3) 0.0251(12) Uani 1 1 d . . .
N32 N 0.2114(6) 0.8504(4) 0.5417(3) 0.0229(12) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.0000 0.0208(3) Uani 1 2 d S . .
C2 C 0.2503(7) 0.4510(5) 0.1065(3) 0.0221(15) Uani 1 1 d . . .
H2 H 0.3306 0.4358 0.1409 0.027 Uiso 1 1 d R . .
C41 C 0.2059(7) 0.2428(6) 0.0292(4) 0.0266(15) Uani 1 1 d . . .
C42 C 0.1050(8) 0.1743(6) -0.0362(4) 0.0351(17) Uani 1 1 d . . .
H42 H 0.0937 0.0954 -0.0610 0.042 Uiso 1 1 calc R . .
C43 C 0.0204(7) 0.2413(6) -0.0608(3) 0.0288(15) Uani 1 1 d . . .
C44 C 0.3235(8) 0.2201(6) 0.0829(4) 0.0378(17) Uani 1 1 d . . .
H44A H 0.3043 0.1283 0.0716 0.057 Uiso 1 1 calc R . .
H44B H 0.3187 0.2355 0.1326 0.057 Uiso 1 1 calc R . .
H44C H 0.4247 0.2818 0.0798 0.057 Uiso 1 1 calc R . .
C45 C -0.1078(7) 0.2038(6) -0.1322(3) 0.0449(17) Uani 1 1 d . . .
H45A H -0.1987 0.1250 -0.1292 0.067 Uiso 1 1 calc R . .
H45B H -0.0759 0.1842 -0.1731 0.067 Uiso 1 1 calc R . .
H45C H -0.1310 0.2782 -0.1400 0.067 Uiso 1 1 calc R . .
C51 C 0.1526(7) 0.4338(6) 0.2168(4) 0.0239(15) Uani 1 1 d . . .
C52 C 0.0261(8) 0.4339(6) 0.2253(4) 0.0314(17) Uani 1 1 d . . .
H52 H -0.0036 0.4244 0.2689 0.038 Uiso 1 1 calc R . .
C53 C -0.0519(8) 0.4506(7) 0.1590(4) 0.0364(18) Uani 1 1 d . . .
C54 C 0.2763(7) 0.4201(6) 0.2696(3) 0.0293(15) Uani 1 1 d . . .
H54A H 0.2803 0.3407 0.2518 0.044 Uiso 1 1 calc R . .
H54B H 0.2568 0.4113 0.3173 0.044 Uiso 1 1 calc R . .
H54C H 0.3735 0.4991 0.2748 0.044 Uiso 1 1 calc R . .
C55 C -0.2002(7) 0.4580(7) 0.1377(4) 0.053(2) Uani 1 1 d . . .
H55A H -0.2220 0.4751 0.0871 0.080 Uiso 1 1 calc R . .
H55B H -0.1916 0.5302 0.1704 0.080 Uiso 1 1 calc R . .
H55C H -0.2829 0.3733 0.1417 0.080 Uiso 1 1 calc R . .
C61 C 0.4761(7) 0.6743(5) 0.1079(3) 0.0256(14) Uani 1 1 d . . .
C62 C 0.4873(7) 0.7822(6) 0.0753(4) 0.0315(16) Uani 1 1 d . . .
H62 H 0.5779 0.8625 0.0800 0.038 Uiso 1 1 calc R . .
C63 C 0.3394(7) 0.7524(6) 0.0331(4) 0.0361(18) Uani 1 1 d . . .
C64 C 0.5954(7) 0.6490(6) 0.1591(4) 0.046(2) Uani 1 1 d . . .
H64A H 0.5814 0.6466 0.2080 0.069 Uiso 1 1 calc R . .
H64B H 0.6966 0.7205 0.1619 0.069 Uiso 1 1 calc R . .
H64C H 0.5861 0.5635 0.1409 0.069 Uiso 1 1 calc R . .
C65 C 0.2906(7) 0.8366(6) -0.0162(4) 0.061(3) Uani 1 1 d . . .
H65A H 0.3264 0.8408 -0.0594 0.091 Uiso 1 1 calc R . .
H65B H 0.3344 0.9267 0.0105 0.091 Uiso 1 1 calc R . .
H65C H 0.1794 0.7968 -0.0318 0.091 Uiso 1 1 calc R . .
N41 N 0.0626(6) 0.3473(5) -0.0132(3) 0.0279(13) Uani 1 1 d . . .
N42 N 0.1807(6) 0.3498(4) 0.0447(3) 0.0231(12) Uani 1 1 d . . .
N51 N 0.0207(6) 0.4603(4) 0.1087(3) 0.0255(11) Uani 1 1 d . . .
N52 N 0.1465(6) 0.4479(5) 0.1456(3) 0.0191(12) Uani 1 1 d . . .
N61 N 0.2402(5) 0.6291(5) 0.0404(3) 0.0309(14) Uani 1 1 d . . .
N62 N 0.3277(5) 0.5833(4) 0.0859(3) 0.0214(12) Uani 1 1 d . . .
B1 B 0.9475(8) 0.0629(7) 0.1969(4) 0.0236(16) Uani 1 1 d . . .
F1 F 0.8162(4) 0.0300(4) 0.1409(2) 0.0546(11) Uani 1 1 d . . .
F2 F 0.9537(5) 0.1302(3) 0.25810(19) 0.0372(9) Uani 1 1 d . . .
F3 F 0.9513(4) -0.0583(3) 0.2119(2) 0.0488(11) Uani 1 1 d . . .
F4 F 1.0725(4) 0.1363(3) 0.1720(2) 0.0512(12) Uani 1 1 d . . .
B2 B 0.6747(10) 0.4364(8) 0.3046(5) 0.039(2) Uani 1 1 d . . .
F5 F 0.5581(4) 0.3772(3) 0.23718(19) 0.0341(8) Uani 1 1 d . . .
F6 F 0.6100(4) 0.4294(3) 0.3611(2) 0.0460(11) Uani 1 1 d . . .
F7 F 0.7624(4) 0.3717(3) 0.3170(2) 0.0445(11) Uani 1 1 d . . .
F8 F 0.7636(4) 0.5698(3) 0.2996(2) 0.0437(10) Uani 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N21 Co1 N21 180.00(13) . 2_676 ?
N21 Co1 N11 86.03(18) . . ?
N21 Co1 N11 93.97(18) 2_676 . ?
N21 Co1 N11 93.97(18) . 2_676 ?
N21 Co1 N11 86.03(18) 2_676 2_676 ?
N11 Co1 N11 180.000(2) . 2_676 ?
N21 Co1 N31 84.10(19) . . ?
N21 Co1 N31 95.90(19) 2_676 . ?
N11 Co1 N31 84.86(18) . . ?
N11 Co1 N31 95.14(18) 2_676 . ?
N21 Co1 N31 95.90(19) . 2_676 ?
N21 Co1 N31 84.10(19) 2_676 2_676 ?
N11 Co1 N31 95.14(18) . 2_676 ?
N11 Co1 N31 84.86(18) 2_676 2_676 ?
N31 Co1 N31 180.0 . 2_676 ?
N32 C1 N12 110.5(5) . . ?
N32 C1 N22 111.5(5) . . ?
N12 C1 N22 110.1(5) . . ?
C12 C11 N12 105.1(6) . . ?
C12 C11 C14 131.6(6) . . ?
N12 C11 C14 123.2(5) . . ?
C11 C12 C13 106.0(6) . . ?
N11 C13 C12 112.4(5) . . ?
N11 C13 C15 119.8(5) . . ?
C12 C13 C15 127.7(5) . . ?
N22 C21 C22 106.1(6) . . ?
N22 C21 C24 122.6(6) . . ?
C22 C21 C24 131.3(7) . . ?
C21 C22 C23 106.1(7) . . ?
N21 C23 C22 112.6(6) . . ?
N21 C23 C25 120.3(6) . . ?
C22 C23 C25 126.9(6) . . ?
C32 C31 N32 106.3(5) . . ?
C32 C31 C34 131.2(6) . . ?
N32 C31 C34 122.5(5) . . ?
C31 C32 C33 107.5(6) . . ?
N31 C33 C32 108.7(6) . . ?
N31 C33 C35 124.5(5) . . ?
C32 C33 C35 126.8(6) . . ?
C13 N11 N12 103.3(5) . . ?
C13 N11 Co1 138.6(4) . . ?
N12 N11 Co1 116.0(3) . . ?
N11 N12 C11 113.0(4) . . ?
N11 N12 C1 119.7(4) . . ?
C11 N12 C1 127.3(5) . . ?
C23 N21 N22 102.5(4) . . ?
C23 N21 Co1 136.4(4) . . ?
N22 N21 Co1 116.6(4) . . ?
C21 N22 N21 112.6(5) . . ?
C21 N22 C1 129.6(6) . . ?
N21 N22 C1 117.8(5) . . ?
C33 N31 N32 106.8(5) . . ?
C33 N31 Co1 136.3(4) . . ?
N32 N31 Co1 115.7(4) . . ?
C31 N32 N31 110.7(5) . . ?
C31 N32 C1 129.1(5) . . ?
N31 N32 C1 120.1(5) . . ?
N51 Co2 N51 180.0(2) . 2_565 ?
N51 Co2 N41 95.47(19) . 2_565 ?
N51 Co2 N41 84.53(19) 2_565 2_565 ?
N51 Co2 N41 84.53(19) . . ?
N51 Co2 N41 95.47(19) 2_565 . ?
N41 Co2 N41 180.0 2_565 . ?
N51 Co2 N61 95.25(19) . 2_565 ?
N51 Co2 N61 84.75(19) 2_565 2_565 ?
N41 Co2 N61 84.81(18) 2_565 2_565 ?
N41 Co2 N61 95.19(18) . 2_565 ?
N51 Co2 N61 84.75(19) . . ?
N51 Co2 N61 95.25(19) 2_565 . ?
N41 Co2 N61 95.19(18) 2_565 . ?
N41 Co2 N61 84.81(18) . . ?
N61 Co2 N61 180.0 2_565 . ?
N42 C2 N52 113.3(5) . . ?
N42 C2 N62 111.1(5) . . ?
N52 C2 N62 110.7(5) . . ?
C42 C41 N42 106.8(6) . . ?
C42 C41 C44 132.6(6) . . ?
N42 C41 C44 120.5(6) . . ?
C41 C42 C43 107.1(6) . . ?
N41 C43 C42 111.7(6) . . ?
N41 C43 C45 120.8(5) . . ?
C42 C43 C45 127.5(6) . . ?
C52 C51 N52 105.8(6) . . ?
C52 C51 C54 130.4(7) . . ?
N52 C51 C54 123.8(6) . . ?
C51 C52 C53 107.3(7) . . ?
N51 C53 C52 111.2(6) . . ?
N51 C53 C55 119.1(6) . . ?
C52 C53 C55 129.8(6) . . ?
N62 C61 C62 106.6(5) . . ?
N62 C61 C64 122.4(5) . . ?
C62 C61 C64 131.0(6) . . ?
C61 C62 C63 107.0(6) . . ?
N61 C63 C62 109.3(5) . . ?
N61 C63 C65 122.5(6) . . ?
C62 C63 C65 128.2(6) . . ?
C43 N41 N42 104.9(5) . . ?
C43 N41 Co2 139.0(4) . . ?
N42 N41 Co2 116.1(4) . . ?
C41 N42 N41 109.5(5) . . ?
C41 N42 C2 131.0(5) . . ?
N41 N42 C2 119.5(5) . . ?
C53 N51 N52 103.6(4) . . ?
C53 N51 Co2 138.2(5) . . ?
N52 N51 Co2 118.0(4) . . ?
C51 N52 N51 112.1(5) . . ?
C51 N52 C2 129.4(5) . . ?
N51 N52 C2 118.5(5) . . ?
C63 N61 N62 105.0(5) . . ?
C63 N61 Co2 137.1(4) . . ?
N62 N61 Co2 117.9(3) . . ?
C61 N62 N61 112.0(4) . . ?
C61 N62 C2 129.9(5) . . ?
N61 N62 C2 118.0(4) . . ?
F2 B1 F1 112.1(6) . . ?
F2 B1 F4 111.5(5) . . ?
F1 B1 F4 108.7(5) . . ?
F2 B1 F3 110.5(5) . . ?
F1 B1 F3 107.4(5) . . ?
F4 B1 F3 106.5(5) . . ?
F7 B2 F6 110.4(6) . . ?
F7 B2 F8 110.1(6) . . ?
F6 B2 F8 109.6(6) . . ?
F7 B2 F5 109.8(7) . . ?
F6 B2 F5 109.5(6) . . ?
F8 B2 F5 107.4(6) . . ?
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
Co1 N21 2.113(4) . ?
Co1 N21 2.113(4) 2_676 ?
Co1 N11 2.121(5) . ?
Co1 N11 2.121(5) 2_676 ?
Co1 N31 2.158(5) . ?
Co1 N31 2.158(5) 2_676 ?
C1 N32 1.436(7) . ?
C1 N12 1.453(6) . ?
C1 N22 1.461(8) . ?
C11 C12 1.386(7) . ?
C11 N12 1.390(7) . ?
C11 C14 1.490(8) . ?
C12 C13 1.422(9) . ?
C13 N11 1.342(7) . ?
C13 C15 1.512(7) . ?
C21 N22 1.351(8) . ?
C21 C22 1.382(8) . ?
C21 C24 1.506(9) . ?
C22 C23 1.395(9) . ?
C23 N21 1.340(8) . ?
C23 C25 1.525(9) . ?
C31 C32 1.362(9) . ?
C31 N32 1.363(7) . ?
C31 C34 1.514(8) . ?
C32 C33 1.413(8) . ?
C33 N31 1.329(8) . ?
C33 C35 1.477(8) . ?
N11 N12 1.389(6) . ?
N21 N22 1.408(7) . ?
N31 N32 1.372(6) . ?
Co2 N51 2.113(5) . ?
Co2 N51 2.113(5) 2_565 ?
Co2 N41 2.135(5) 2_565 ?
Co2 N41 2.135(5) . ?
Co2 N61 2.143(5) 2_565 ?
Co2 N61 2.143(5) . ?
C2 N42 1.416(7) . ?
C2 N52 1.442(7) . ?
C2 N62 1.472(6) . ?
C41 C42 1.350(9) . ?
C41 N42 1.392(7) . ?
C41 C44 1.496(9) . ?
C42 C43 1.399(8) . ?
C43 N41 1.323(8) . ?
C43 C45 1.528(8) . ?
C51 C52 1.354(8) . ?
C51 N52 1.362(8) . ?
C51 C54 1.480(8) . ?
C52 C53 1.383(9) . ?
C53 N51 1.342(8) . ?
C53 C55 1.516(8) . ?
C61 N62 1.349(7) . ?
C61 C62 1.360(7) . ?
C61 C64 1.503(8) . ?
C62 C63 1.408(9) . ?
C63 N61 1.352(7) . ?
C63 C65 1.509(8) . ?
N41 N42 1.408(7) . ?
N51 N52 1.376(7) . ?
N61 N62 1.368(6) . ?
B1 F2 1.356(8) . ?
B1 F1 1.380(8) . ?
B1 F4 1.397(8) . ?
B1 F3 1.428(7) . ?
B2 F7 1.379(8) . ?
B2 F6 1.393(9) . ?
B2 F8 1.399(8) . ?
B2 F5 1.416(10) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 C11 C12 C13 1.0(8) . . . . ?
C14 C11 C12 C13 -177.1(7) . . . . ?
C11 C12 C13 N11 -0.7(9) . . . . ?
C11 C12 C13 C15 -178.3(7) . . . . ?
N22 C21 C22 C23 -0.3(8) . . . . ?
C24 C21 C22 C23 -178.3(6) . . . . ?
C21 C22 C23 N21 0.4(8) . . . . ?
C21 C22 C23 C25 -173.9(6) . . . . ?
N32 C31 C32 C33 0.3(7) . . . . ?
C34 C31 C32 C33 177.8(6) . . . . ?
C31 C32 C33 N31 0.2(7) . . . . ?
C31 C32 C33 C35 -178.4(6) . . . . ?
C12 C13 N11 N12 0.0(8) . . . . ?
C15 C13 N11 N12 177.9(6) . . . . ?
C12 C13 N11 Co1 161.8(5) . . . . ?
C15 C13 N11 Co1 -20.4(11) . . . . ?
N21 Co1 N11 C13 150.2(7) . . . . ?
N21 Co1 N11 C13 -29.8(7) 2_676 . . . ?
N11 Co1 N11 C13 -3(100) 2_676 . . . ?
N31 Co1 N11 C13 -125.4(7) . . . . ?
N31 Co1 N11 C13 54.6(7) 2_676 . . . ?
N21 Co1 N11 N12 -49.6(4) . . . . ?
N21 Co1 N11 N12 130.4(4) 2_676 . . . ?
N11 Co1 N11 N12 157(100) 2_676 . . . ?
N31 Co1 N11 N12 34.8(4) . . . . ?
N31 Co1 N11 N12 -145.2(4) 2_676 . . . ?
C13 N11 N12 C11 0.7(7) . . . . ?
Co1 N11 N12 C11 -166.0(4) . . . . y
C13 N11 N12 C1 -178.6(6) . . . . ?
Co1 N11 N12 C1 14.8(7) . . . . ?
C12 C11 N12 N11 -1.1(8) . . . . ?
C14 C11 N12 N11 177.2(6) . . . . ?
C12 C11 N12 C1 178.1(6) . . . . ?
C14 C11 N12 C1 -3.6(11) . . . . ?
N32 C1 N12 N11 -71.2(7) . . . . ?
N22 C1 N12 N11 52.4(7) . . . . ?
N32 C1 N12 C11 109.6(7) . . . . ?
N22 C1 N12 C11 -126.7(7) . . . . ?
C22 C23 N21 N22 -0.3(6) . . . . ?
C25 C23 N21 N22 174.4(6) . . . . ?
C22 C23 N21 Co1 153.6(4) . . . . ?
C25 C23 N21 Co1 -31.7(9) . . . . ?
N21 Co1 N21 C23 69(100) 2_676 . . . ?
N11 Co1 N21 C23 -118.8(6) . . . . ?
N11 Co1 N21 C23 61.2(6) 2_676 . . . ?
N31 Co1 N21 C23 156.0(6) . . . . ?
N31 Co1 N21 C23 -24.0(6) 2_676 . . . ?
N21 Co1 N21 N22 -140(100) 2_676 . . . ?
N11 Co1 N21 N22 32.6(4) . . . . ?
N11 Co1 N21 N22 -147.4(4) 2_676 . . . ?
N31 Co1 N21 N22 -52.7(4) . . . . ?
N31 Co1 N21 N22 127.3(4) 2_676 . . . ?
C22 C21 N22 N21 0.1(8) . . . . ?
C24 C21 N22 N21 178.4(5) . . . . ?
C22 C21 N22 C1 -178.1(6) . . . . ?
C24 C21 N22 C1 0.2(10) . . . . ?
C23 N21 N22 C21 0.1(6) . . . . ?
Co1 N21 N22 C21 -160.1(4) . . . . y
C23 N21 N22 C1 178.5(5) . . . . ?
Co1 N21 N22 C1 18.3(6) . . . . ?
N32 C1 N22 C21 -131.9(6) . . . . ?
N12 C1 N22 C21 105.1(7) . . . . ?
N32 C1 N22 N21 50.0(6) . . . . ?
N12 C1 N22 N21 -73.0(6) . . . . ?
C32 C33 N31 N32 -0.6(7) . . . . ?
C35 C33 N31 N32 178.0(5) . . . . ?
C32 C33 N31 Co1 165.6(4) . . . . ?
C35 C33 N31 Co1 -15.7(10) . . . . ?
N21 Co1 N31 C33 -129.0(6) . . . . ?
N21 Co1 N31 C33 51.0(6) 2_676 . . . ?
N11 Co1 N31 C33 144.5(6) . . . . ?
N11 Co1 N31 C33 -35.5(6) 2_676 . . . ?
N31 Co1 N31 C33 4(100) 2_676 . . . ?
N21 Co1 N31 N32 36.4(4) . . . . ?
N21 Co1 N31 N32 -143.6(4) 2_676 . . . ?
N11 Co1 N31 N32 -50.2(4) . . . . ?
N11 Co1 N31 N32 129.8(4) 2_676 . . . ?
N31 Co1 N31 N32 169(100) 2_676 . . . ?
C32 C31 N32 N31 -0.7(6) . . . . ?
C34 C31 N32 N31 -178.5(5) . . . . ?
C32 C31 N32 C1 175.9(6) . . . . ?
C34 C31 N32 C1 -1.9(9) . . . . ?
C33 N31 N32 C31 0.8(7) . . . . ?
Co1 N31 N32 C31 -168.6(4) . . . . y
C33 N31 N32 C1 -176.1(5) . . . . ?
Co1 N31 N32 C1 14.4(7) . . . . ?
N12 C1 N32 C31 -124.3(6) . . . . ?
N22 C1 N32 C31 112.8(6) . . . . ?
N12 C1 N32 N31 52.0(7) . . . . ?
N22 C1 N32 N31 -70.8(6) . . . . ?
N42 C41 C42 C43 0.9(7) . . . . ?
C44 C41 C42 C43 178.4(6) . . . . ?
C41 C42 C43 N41 -0.8(8) . . . . ?
C41 C42 C43 C45 179.8(6) . . . . ?
N52 C51 C52 C53 -1.0(9) . . . . ?
C54 C51 C52 C53 179.7(6) . . . . ?
C51 C52 C53 N51 0.3(9) . . . . ?
C51 C52 C53 C55 179.9(7) . . . . ?
N62 C61 C62 C63 0.3(8) . . . . ?
C64 C61 C62 C63 -179.6(7) . . . . ?
C61 C62 C63 N61 0.4(9) . . . . ?
C61 C62 C63 C65 -177.2(7) . . . . ?
C42 C43 N41 N42 0.3(7) . . . . ?
C45 C43 N41 N42 179.8(5) . . . . ?
C42 C43 N41 Co2 -177.2(5) . . . . ?
C45 C43 N41 Co2 2.3(10) . . . . ?
N51 Co2 N41 C43 135.0(7) . . . . ?
N51 Co2 N41 C43 -45.0(7) 2_565 . . . ?
N41 Co2 N41 C43 -69(100) 2_565 . . . ?
N61 Co2 N41 C43 40.2(7) 2_565 . . . ?
N61 Co2 N41 C43 -139.8(7) . . . . ?
N51 Co2 N41 N42 -42.3(4) . . . . ?
N51 Co2 N41 N42 137.7(4) 2_565 . . . ?
N41 Co2 N41 N42 114(100) 2_565 . . . ?
N61 Co2 N41 N42 -137.1(4) 2_565 . . . ?
N61 Co2 N41 N42 42.9(4) . . . . ?
C42 C41 N42 N41 -0.7(6) . . . . ?
C44 C41 N42 N41 -178.6(5) . . . . ?
C42 C41 N42 C2 178.0(6) . . . . ?
C44 C41 N42 C2 0.2(9) . . . . ?
C43 N41 N42 C41 0.2(6) . . . . ?
Co2 N41 N42 C41 178.4(3) . . . . y
C43 N41 N42 C2 -178.7(5) . . . . ?
Co2 N41 N42 C2 -0.5(6) . . . . ?
N52 C2 N42 C41 -116.6(6) . . . . ?
N62 C2 N42 C41 118.0(6) . . . . ?
N52 C2 N42 N41 62.0(6) . . . . ?
N62 C2 N42 N41 -63.3(6) . . . . ?
C52 C53 N51 N52 0.5(7) . . . . ?
C55 C53 N51 N52 -179.1(6) . . . . ?
C52 C53 N51 Co2 -174.2(4) . . . . ?
C55 C53 N51 Co2 6.1(10) . . . . ?
N51 Co2 N51 C53 104(100) 2_565 . . . ?
N41 Co2 N51 C53 39.8(7) 2_565 . . . ?
N41 Co2 N51 C53 -140.2(7) . . . . ?
N61 Co2 N51 C53 -45.4(7) 2_565 . . . ?
N61 Co2 N51 C53 134.6(7) . . . . ?
N51 Co2 N51 N52 -70(100) 2_565 . . . ?
N41 Co2 N51 N52 -134.4(4) 2_565 . . . ?
N41 Co2 N51 N52 45.6(4) . . . . ?
N61 Co2 N51 N52 140.4(4) 2_565 . . . ?
N61 Co2 N51 N52 -39.6(4) . . . . ?
C52 C51 N52 N51 1.4(8) . . . . ?
C54 C51 N52 N51 -179.2(5) . . . . ?
C52 C51 N52 C2 -178.4(6) . . . . ?
C54 C51 N52 C2 0.9(10) . . . . ?
C53 N51 N52 C51 -1.2(6) . . . . ?
Co2 N51 N52 C51 174.8(4) . . . . y
C53 N51 N52 C2 178.7(6) . . . . ?
Co2 N51 N52 C2 -5.3(6) . . . . ?
N42 C2 N52 C51 121.0(7) . . . . ?
N62 C2 N52 C51 -113.4(6) . . . . ?
N42 C2 N52 N51 -58.9(6) . . . . ?
N62 C2 N52 N51 66.7(7) . . . . ?
C62 C63 N61 N62 -0.9(8) . . . . ?
C65 C63 N61 N62 176.9(6) . . . . ?
C62 C63 N61 Co2 179.8(5) . . . . ?
C65 C63 N61 Co2 -2.5(12) . . . . ?
N51 Co2 N61 C63 -137.2(7) . . . . ?
N51 Co2 N61 C63 42.8(7) 2_565 . . . ?
N41 Co2 N61 C63 -42.1(7) 2_565 . . . ?
N41 Co2 N61 C63 137.9(7) . . . . ?
N61 Co2 N61 C63 122(100) 2_565 . . . ?
N51 Co2 N61 N62 43.6(5) . . . . ?
N51 Co2 N61 N62 -136.4(5) 2_565 . . . ?
N41 Co2 N61 N62 138.6(5) 2_565 . . . ?
N41 Co2 N61 N62 -41.4(5) . . . . ?
N61 Co2 N61 N62 -58(100) 2_565 . . . ?
C62 C61 N62 N61 -0.9(8) . . . . ?
C64 C61 N62 N61 179.0(6) . . . . ?
C62 C61 N62 C2 -177.3(6) . . . . ?
C64 C61 N62 C2 2.6(10) . . . . ?
C63 N61 N62 C61 1.1(8) . . . . ?
Co2 N61 N62 C61 -179.4(4) . . . . y
C63 N61 N62 C2 178.0(6) . . . . ?
Co2 N61 N62 C2 -2.5(7) . . . . ?
N42 C2 N62 C61 -118.3(7) . . . . ?
N52 C2 N62 C61 114.9(7) . . . . ?
N42 C2 N62 N61 65.4(7) . . . . ?
N52 C2 N62 N61 -61.4(7) . . . . ?
