#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:43:48 +0100 (jue 07 de nov de 2019) $
#$Revision: 223847 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/09/7700985.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_7700985
loop_
_publ_author_name
'Puthiyaveetil Yoosaf, Mohammed Ajmal'
'Ghosh, Somnath'
'Narayan, Yatheesh'
'Yadav, Munendra'
'Sahoo, Subash Chandra'
'Kumar, Pankaj'
_publ_section_title
;
 Finding a new pathway for acid-induced nitrite reduction reaction:
 formation of nitric oxide with hydrogen peroxide.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13916
_journal_page_last               13920
_journal_paper_doi               10.1039/c9dt02834j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 H28 Co N5 O, 2(B F4)'
_chemical_formula_sum            'C12 H28 B2 Co F8 N5 O'
_chemical_formula_weight         490.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-01
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2019-08-02 deposited with the CCDC.    2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.9861(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.91858(15)
_cell_length_b                   12.5051(2)
_cell_length_c                   18.4063(3)
_cell_measurement_reflns_used    16055
_cell_measurement_temperature    123(4)
_cell_measurement_theta_max      27.3200
_cell_measurement_theta_min      3.4250
_cell_volume                     2052.81(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  10.00   0.50   10.00    --   -9.95  57.00-150.00   72
  2  ω    -54.00 -11.00   0.50   10.00    --   -9.95 125.00-120.00   86
  3  ω     15.00  42.00   0.50   10.00    --   -9.95  57.00-150.00   54
  4  ω    -57.00  -9.00   0.50   10.00    --   -9.95 125.00  90.00   96
  5  ω    -36.00 -10.00   0.50   10.00    --   -9.95 125.00 -90.00   52
  6  ω    -50.00 -22.00   0.50   10.00    --   -9.95 125.00  30.00   56
  7  ω    -51.00  13.00   0.50   10.00    --   10.22 -57.00  90.00  128
  8  ω     28.00  59.00   0.50   10.00    --   10.22-125.00 -90.00   62
  9  ω    -40.00  -7.00   0.50   10.00    --   10.22 131.00 -98.81   66
 10  ω     -7.00  74.00   0.50   10.00    --   10.22  57.00  60.00  162
 11  ω    -28.00   2.00   0.50   10.00    --   10.22 119.00  72.91   60
 12  ω    -47.00  20.00   0.50   10.00    --   10.22 -38.00-150.00  134
 13  ω    -33.00  81.00   0.50   10.00    --   10.22   0.00  60.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.396
_diffrn_reflns_theta_min         3.258
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+1.6993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3866
_reflns_number_total             4442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02834j2.cif
_cod_data_source_block           sub-pan-3-bf42
_cod_depositor_comments
'Adding full bibliography for 7700982--7700985.cif.'
_cod_database_code               7700985
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F3(0.5) F3A(0.5) F4(0.5) F4A(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C3A(0.5) H3AA(0.5) H3AB(0.5) C4(0.5) H4A(0.5) H4B(0.5) C4A(0.5) H4AA(0.5)
 H4AB(0.5) C7(0.5) H7A(0.5) H7B(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 C11A(0.5) H11C(0.5) H11D(0.5) C12(0.5) H12A(0.5) H12B(0.5) C12A(0.5) H12C(0.5)
 H12D(0.5) C15(0.5) H15A(0.5) H15B(0.5) C15A(0.5) H15C(0.5) H15D(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C16A(0.5) H16C(0.5) H16D(0.5) F7(0.55) F7A(0.45) F8(0.45)
 F8A(0.55)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB), C4(H4A,H4B), C4A(H4AA,H4AB), C7(H7A,H7B),
 C7A(H7AA,H7AB), C8(H8A,H8B), C8A(H8AA,H8AB), C11(H11A,H11B), C11A(H11C,H11D),
 C12(H12A,H12B), C12A(H12C,H12D), C15(H15A,H15B), C15A(H15C,H15D), C16(H16A,
 H16B), C16A(H16C,H16D)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25000(3) 0.78942(2) 0.37007(2) 0.02509(10) Uani 1 1 d . . . .
N5 N 0.2500(2) 0.93095(14) 0.35799(9) 0.0350(4) Uani 1 1 d . . . .
F2 F 0.25021(19) 0.44759(10) 0.49511(7) 0.0493(4) Uani 1 1 d . . . .
F1 F 0.2499(3) 0.29540(11) 0.43047(9) 0.0821(7) Uani 1 1 d . . . .
N1 N 0.4026(2) 0.74668(15) 0.29691(10) 0.0340(4) Uani 1 1 d . . . .
N2 N 0.0973(2) 0.74655(15) 0.29706(10) 0.0336(4) Uani 1 1 d . . . .
N3 N 0.0969(3) 0.76547(16) 0.44584(11) 0.0521(6) Uani 1 1 d . . . .
N4 N 0.4030(3) 0.76546(16) 0.44573(11) 0.0527(6) Uani 1 1 d . . . .
O1 O 0.2498(3) 0.99713(13) 0.40203(10) 0.0573(5) Uani 1 1 d . . . .
F5 F 0.7498(3) 0.45956(18) 0.12886(10) 0.1005(8) Uani 1 1 d . . . .
C10 C 0.0222(3) 0.8564(2) 0.48002(13) 0.0445(6) Uani 1 1 d . . . .
H10A H 0.095206 0.899967 0.504374 0.067 Uiso 1 1 calc GR . . .
H10B H -0.050006 0.830950 0.514622 0.067 Uiso 1 1 calc GR . . .
H10C H -0.027725 0.898125 0.443524 0.067 Uiso 1 1 calc GR . . .
C14 C 0.4775(3) 0.8565(2) 0.47995(13) 0.0447(6) Uani 1 1 d . . . .
H14A H 0.529485 0.897319 0.443625 0.067 Uiso 1 1 calc GR . . .
H14B H 0.547956 0.831181 0.515420 0.067 Uiso 1 1 calc GR . . .
H14C H 0.404088 0.900946 0.503273 0.067 Uiso 1 1 calc GR . . .
C2 C 0.4769(3) 0.8314(2) 0.25506(14) 0.0548(7) Uani 1 1 d . . . .
H2A H 0.403263 0.870564 0.227849 0.082 Uiso 1 1 calc GR . . .
H2B H 0.548157 0.800062 0.222286 0.082 Uiso 1 1 calc GR . . .
H2C H 0.527783 0.879079 0.287669 0.082 Uiso 1 1 calc GR . . .
C6 C 0.0229(3) 0.8315(2) 0.25506(14) 0.0547(7) Uani 1 1 d . . . .
H6A H -0.026828 0.879761 0.287698 0.082 Uiso 1 1 calc GR . . .
H6B H -0.049407 0.800169 0.222814 0.082 Uiso 1 1 calc GR . . .
H6C H 0.096327 0.869951 0.227279 0.082 Uiso 1 1 calc GR . . .
B1 B 0.2500(3) 0.40094(19) 0.42834(12) 0.0343(5) Uani 1 1 d . . . .
B2 B 0.7497(3) 0.5492(2) 0.17064(12) 0.0336(5) Uani 1 1 d . . . .
F3 F 0.4130(3) 0.4081(3) 0.41223(17) 0.0653(9) Uani 0.5 1 d . P A 1
F3A F 0.3136(4) 0.4547(2) 0.37450(15) 0.0510(7) Uani 0.5 1 d . P A 2
F4 F 0.1862(4) 0.4547(2) 0.37454(15) 0.0517(8) Uani 0.5 1 d . P A 1
F4A F 0.0870(4) 0.4084(3) 0.41216(17) 0.0650(9) Uani 0.5 1 d . P A 2
F6 F 0.74990(19) 0.52122(12) 0.24300(7) 0.0540(4) Uani 1 1 d . . . .
C3 C 0.3165(6) 0.6921(4) 0.2327(3) 0.0338(11) Uani 0.5 1 d . P B 2
H3A H 0.298933 0.742948 0.193839 0.041 Uiso 0.5 1 calc R P B 2
H3B H 0.374037 0.632595 0.213500 0.041 Uiso 0.5 1 calc R P B 2
C3A C 0.3294(6) 0.6532(4) 0.2632(3) 0.0354(11) Uani 0.5 1 d . P B 1
H3AA H 0.312250 0.597833 0.299131 0.042 Uiso 0.5 1 calc R P B 1
H3AB H 0.391938 0.624150 0.224851 0.042 Uiso 0.5 1 calc R P B 1
C4 C 0.1712(6) 0.6536(4) 0.2635(3) 0.0355(11) Uani 0.5 1 d . P B 2
H4A H 0.108627 0.624132 0.225325 0.043 Uiso 0.5 1 calc R P B 2
H4B H 0.188869 0.598473 0.299520 0.043 Uiso 0.5 1 calc R P B 2
C4A C 0.1829(6) 0.6920(5) 0.2326(3) 0.0342(11) Uani 0.5 1 d . P B 1
H4AA H 0.125234 0.632524 0.213552 0.041 Uiso 0.5 1 calc R P B 1
H4AB H 0.200193 0.742877 0.193766 0.041 Uiso 0.5 1 calc R P B 1
C7 C -0.0033(11) 0.6735(7) 0.3299(5) 0.0365(17) Uani 0.5 1 d . P B 1
H7A H 0.047315 0.606698 0.340841 0.044 Uiso 0.5 1 calc R P B 1
H7B H -0.086822 0.658632 0.297716 0.044 Uiso 0.5 1 calc R P B 1
C7A C -0.0270(11) 0.7005(8) 0.3494(4) 0.045(2) Uani 0.5 1 d . P B 2
H7AA H -0.104669 0.753982 0.355823 0.055 Uiso 0.5 1 calc R P B 2
H7AB H -0.072594 0.638440 0.326781 0.055 Uiso 0.5 1 calc R P B 2
C8 C -0.0578(5) 0.7260(4) 0.3989(3) 0.0372(10) Uani 0.5 1 d . P B 1
H8A H -0.116111 0.675810 0.427447 0.045 Uiso 0.5 1 calc R P B 1
H8B H -0.120344 0.787168 0.387517 0.045 Uiso 0.5 1 calc R P B 1
C8A C 0.0313(6) 0.6696(4) 0.4212(2) 0.0423(12) Uani 0.5 1 d . P B 2
H8AA H -0.048789 0.646551 0.453232 0.051 Uiso 0.5 1 calc R P B 2
H8AB H 0.105155 0.612999 0.417196 0.051 Uiso 0.5 1 calc R P B 2
C11 C 0.1373(6) 0.6868(4) 0.4888(2) 0.0344(10) Uani 0.5 1 d . P B 1
H11A H 0.143689 0.619816 0.462454 0.041 Uiso 0.5 1 calc R P B 1
H11B H 0.067737 0.678695 0.528951 0.041 Uiso 0.5 1 calc R P B 1
C11A C 0.2124(8) 0.7228(5) 0.5153(3) 0.0334(13) Uani 0.5 1 d . P B 2
H11C H 0.225864 0.780823 0.549749 0.040 Uiso 0.5 1 calc R P B 2
H11D H 0.164373 0.664135 0.540722 0.040 Uiso 0.5 1 calc R P B 2
C12 C 0.2887(8) 0.7220(5) 0.5150(3) 0.0345(14) Uani 0.5 1 d . P B 1
H12A H 0.336949 0.662813 0.539736 0.041 Uiso 0.5 1 calc R P B 1
H12B H 0.276105 0.779453 0.549918 0.041 Uiso 0.5 1 calc R P B 1
C12A C 0.3631(6) 0.6869(4) 0.4888(2) 0.0348(10) Uani 0.5 1 d . P B 2
H12C H 0.433178 0.678584 0.528642 0.042 Uiso 0.5 1 calc R P B 2
H12D H 0.355901 0.619952 0.462395 0.042 Uiso 0.5 1 calc R P B 2
C15 C 0.4684(6) 0.6692(4) 0.4214(2) 0.0428(12) Uani 0.5 1 d . P B 1
H15A H 0.394461 0.612639 0.417366 0.051 Uiso 0.5 1 calc R P B 1
H15B H 0.548529 0.646135 0.453406 0.051 Uiso 0.5 1 calc R P B 1
C15A C 0.5570(6) 0.7260(4) 0.3991(3) 0.0385(11) Uani 0.5 1 d . P B 2
H15C H 0.619438 0.787212 0.387656 0.046 Uiso 0.5 1 calc R P B 2
H15D H 0.615415 0.676191 0.427970 0.046 Uiso 0.5 1 calc R P B 2
C16 C 0.5267(10) 0.7012(8) 0.3492(4) 0.042(2) Uani 0.5 1 d . P B 1
H16A H 0.573192 0.639600 0.326401 0.051 Uiso 0.5 1 calc R P B 1
H16B H 0.603687 0.755138 0.355792 0.051 Uiso 0.5 1 calc R P B 1
C16A C 0.5037(11) 0.6728(7) 0.3303(5) 0.0366(17) Uani 0.5 1 d . P B 2
H16C H 0.587671 0.657846 0.298380 0.044 Uiso 0.5 1 calc R P B 2
H16D H 0.452971 0.606142 0.341307 0.044 Uiso 0.5 1 calc R P B 2
F7 F 0.8906(8) 0.5827(5) 0.1527(4) 0.076(2) Uani 0.55 1 d . P C 1
F7A F 0.8456(12) 0.6299(7) 0.1580(5) 0.109(4) Uani 0.45 1 d . P C 2
F8 F 0.6547(11) 0.6300(6) 0.1573(5) 0.109(4) Uani 0.45 1 d . P C 1
F8A F 0.6090(8) 0.5827(5) 0.1533(4) 0.0748(19) Uani 0.55 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N5 Co1 N1 100.51(8)
N5 Co1 N2 100.57(8)
N5 Co1 N3 103.80(9)
N5 Co1 N4 103.81(9)
N2 Co1 N1 86.47(7)
N3 Co1 N1 155.66(9)
N3 Co1 N2 87.88(9)
N4 Co1 N1 87.92(9)
N4 Co1 N2 155.59(9)
N4 Co1 N3 87.52(11)
O1 N5 Co1 128.43(16)
C2 N1 Co1 118.04(16)
C2 N1 C3 98.0(3)
C2 N1 C3A 123.4(3)
C2 N1 C16 105.3(4)
C3 N1 Co1 107.0(2)
C3A N1 Co1 101.2(2)
C3A N1 C16 106.4(4)
C16 N1 Co1 99.5(3)
C16A N1 Co1 108.3(4)
C16A N1 C2 114.1(4)
C16A N1 C3 110.6(4)
C6 N2 Co1 118.02(16)
C6 N2 C4A 97.9(3)
C6 N2 C7A 105.5(4)
C4 N2 Co1 101.0(2)
C4 N2 C6 123.4(3)
C4 N2 C7A 106.4(4)
C4A N2 Co1 107.2(2)
C7 N2 Co1 108.6(4)
C7 N2 C6 113.8(4)
C7 N2 C4A 110.5(4)
C7A N2 Co1 99.6(3)
C10 N3 Co1 120.10(15)
C10 N3 C8 94.3(3)
C10 N3 C11A 101.2(3)
C8 N3 Co1 104.2(2)
C8A N3 Co1 100.9(2)
C8A N3 C10 127.7(3)
C8A N3 C11A 102.9(4)
C11 N3 Co1 110.5(3)
C11 N3 C10 116.7(3)
C11 N3 C8 108.1(3)
C11A N3 Co1 99.1(3)
C14 N4 Co1 120.03(16)
C14 N4 C12 101.3(3)
C14 N4 C15A 94.4(3)
C12 N4 Co1 99.3(3)
C12A N4 Co1 110.6(3)
C12A N4 C14 116.6(3)
C12A N4 C15A 107.9(3)
C15 N4 Co1 101.0(2)
C15 N4 C14 127.9(3)
C15 N4 C12 102.2(4)
C15A N4 Co1 104.4(2)
F2 B1 F3 98.8(2)
F2 B1 F4A 98.9(2)
F1 B1 F2 113.70(19)
F1 B1 F3 93.9(3)
F1 B1 F3A 122.0(2)
F1 B1 F4 121.9(2)
F1 B1 F4A 93.9(3)
F3A B1 F2 117.2(2)
F3A B1 F4A 103.7(3)
F4 B1 F2 117.3(2)
F4 B1 F3 103.9(3)
F5 B2 F6 109.7(2)
F5 B2 F7 96.7(4)
F5 B2 F8A 97.0(4)
F7 B2 F6 108.0(4)
F7A B2 F5 121.4(5)
F7A B2 F6 110.9(4)
F7A B2 F8A 108.4(5)
F8 B2 F5 121.2(5)
F8 B2 F6 111.7(4)
F8 B2 F7 107.8(5)
F8A B2 F6 107.8(4)
C4 C3 N1 106.2(4)
N1 C3A C4A 106.7(4)
N2 C4 C3 107.1(4)
C3A C4A N2 106.3(3)
N2 C7 C8 106.4(6)
C8A C7A N2 113.3(7)
C7 C8 N3 107.0(5)
N3 C8A C7A 102.3(5)
N3 C11 C12 102.8(4)
C12A C11A N3 112.7(4)
C11 C12 N4 112.8(4)
N4 C12A C11A 102.5(4)
N4 C15 C16 101.5(5)
C16A C15A N4 107.4(5)
C15 C16 N1 113.5(6)
N1 C16A C15A 106.0(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 N5 1.7837(18)
Co1 N1 1.9878(18)
Co1 N2 1.9869(18)
Co1 N3 1.9743(19)
Co1 N4 1.973(2)
N5 O1 1.159(2)
F2 B1 1.360(3)
F1 B1 1.320(3)
N1 C2 1.468(3)
N1 C3 1.566(5)
N1 C3A 1.476(5)
N1 C16 1.573(9)
N1 C16A 1.430(10)
N2 C6 1.472(3)
N2 C4 1.472(5)
N2 C4A 1.567(5)
N2 C7 1.416(10)
N2 C7A 1.578(9)
N3 C10 1.461(3)
N3 C8 1.702(5)
N3 C8A 1.409(5)
N3 C11 1.313(5)
N3 C11A 1.727(7)
N4 C14 1.461(3)
N4 C12 1.720(7)
N4 C12A 1.311(5)
N4 C15 1.410(5)
N4 C15A 1.692(5)
F5 B2 1.359(3)
B1 F3 1.486(4)
B1 F3A 1.325(4)
B1 F4 1.326(4)
B1 F4A 1.487(4)
B2 F6 1.377(3)
B2 F7 1.365(7)
B2 F7A 1.343(9)
B2 F8 1.342(8)
B2 F8A 1.361(7)
C3 C4 1.494(7)
C3A C4A 1.503(7)
C7 C8 1.510(7)
C7A C8A 1.472(11)
C11 C12 1.500(8)
C11A C12A 1.499(7)
C15 C16 1.483(11)
C15A C16A 1.508(7)
