# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sub-pan-4-bf42
_database_code_depnum_ccdc_archive 'CCDC 1882600'
loop_
_audit_author_name
_audit_author_address
'subash chandra Sahoo'
;Panjab university Chandigarh, Chandigarh
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-08-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.8109(4)
_cell_length_b                   18.5996(6)
_cell_length_c                   8.9913(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2142.43(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1880
_cell_measurement_theta_min      3.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52665
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18328
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  -7.00   0.50   25.00    --   -9.79 -86.00  13.00   52
  2  ω    -32.00  -3.00   0.50   25.00    --   -9.79  86.00 131.00   58
  3  ω     -7.00  34.00   0.50   25.00    --   10.07  86.00 131.00   82
  4  ω    -22.00   3.00   0.50   25.00    --   10.07 -86.00  13.00   50
  5  ω    -67.00   8.00   0.50   25.00    --   -9.79 -57.00   0.00  150
  6  ω    -76.00   2.00   0.50   25.00    --   -9.79 -19.00 -30.00  156
  7  ω    -22.00  51.00   0.50   25.00    --   -9.79  57.00 -30.00  146
  8  ω      0.00  74.00   0.50   25.00    --   10.07  19.00-180.00  148
  9  ω     11.00  57.00   0.50   25.00    --   10.07-125.00 -90.00   92
 10  ω     -9.00  -4.00   0.50   25.00    --   10.07 -99.00 -60.00   10
;
_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_source                   ?
_reflns_Friedel_coverage         0.500
_reflns_Friedel_fraction_full    0.626
_reflns_Friedel_fraction_max     0.537
_reflns_number_gt                2648
_reflns_number_total             3701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+0.4238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_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. Restrained angles
 F8A-N2-F8
 fixed at 108 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F3, F4, F5A, N1, F5A, N1, N2, N2, N3, N3, N4, N4, F5A, F6, F5A, F5A, F3, B1,
 F4, B1, F7, F8A, F7A, F8A, F7A, B2, F7A, F7A, F4, F7A, F7A, F7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N1, N2, N2, N3, N3, N4, N4, F3A, B1, F4A, B1, F8, F8A, F8, F8, F3A, F4A,
 F8, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F3(0.5) F3A(0.5) F4(0.5) F4A(0.5) F7(0.5) F7A(0.5) F8(0.5)
 F8A(0.5) F5(0.5) F5A(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C2A(0.5) H2AA(0.5) H2AB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) C6A(0.5)
 H6AA(0.5) H6AB(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 C8A(0.5) H8AA(0.5) H8AB(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C11A(0.5) H11C(0.5) H11D(0.5) C12A(0.5)
 H12C(0.5) H12D(0.5) O9(0.2) O9A(0.8)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C6(H6A,H6B), C5(H5A,
 H5B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C8(H8A,H8B), C9(H9A,H9B), C8A(H8AA,H8AB),
  C9A(H9AA,H9AB), C11(H11A,H11B), C12(H12A,H12B), C11A(H11C,H11D), C12A(H12C,
 H12D)
5.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C4(H4A,H4B,H4C)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78644(4) 0.62950(3) 0.3219(4) 0.0525(3) Uani 1 1 d . . . . .
N1 N 0.7424(11) 0.7023(6) 0.1691(11) 0.062(3) Uani 1 1 d . U . . .
N2 N 0.7636(11) 0.5532(6) 0.1706(13) 0.072(3) Uani 1 1 d . U . . .
N5 N 0.9222(4) 0.6410(3) 0.321(2) 0.0830(15) Uani 1 1 d . . . . .
N3 N 0.7646(9) 0.5557(6) 0.4745(13) 0.069(3) Uani 1 1 d . U . . .
C7 C 0.8548(10) 0.5204(9) 0.5457(15) 0.096(5) Uani 1 1 d . . . . .
H7A H 0.903432 0.556302 0.578677 0.145 Uiso 1 1 calc R . . . .
H7B H 0.831291 0.492808 0.629501 0.145 Uiso 1 1 calc R . . . .
H7C H 0.888262 0.489212 0.475374 0.145 Uiso 1 1 calc R . . . .
N4 N 0.7440(11) 0.7005(6) 0.4714(13) 0.069(3) Uani 1 1 d . U . . .
C10 C 0.8218(13) 0.7447(8) 0.5480(15) 0.090(4) Uani 1 1 d . . . . .
H10A H 0.868294 0.714215 0.603044 0.135 Uiso 1 1 calc GR . . . .
H10B H 0.787233 0.777094 0.614935 0.135 Uiso 1 1 calc GR . . . .
H10C H 0.860908 0.771795 0.476154 0.135 Uiso 1 1 calc GR . . . .
C1 C 0.8263(14) 0.7435(10) 0.0931(17) 0.114(6) Uani 1 1 d . . . . .
H1A H 0.864287 0.771161 0.165120 0.171 Uiso 1 1 calc GR . . . .
H1B H 0.795782 0.775163 0.020885 0.171 Uiso 1 1 calc GR . . . .
H1C H 0.872887 0.710698 0.044268 0.171 Uiso 1 1 calc GR . . . .
C4 C 0.8529(11) 0.5226(9) 0.0913(14) 0.093(4) Uani 1 1 d . . . . .
H4A H 0.899655 0.560513 0.062466 0.140 Uiso 1 1 calc R . . . .
H4B H 0.888891 0.489509 0.155148 0.140 Uiso 1 1 calc R . . . .
H4C H 0.828862 0.497802 0.004185 0.140 Uiso 1 1 calc R . . . .
F3 F 0.392(2) 0.5823(10) 0.473(2) 0.192(12) Uani 0.5 1 d . U P A 1
F3A F 0.441(2) 0.6201(12) 0.414(3) 0.154(10) Uani 0.5 1 d . U P A 2
F4 F 0.4585(15) 0.6295(7) 0.275(2) 0.093(5) Uani 0.5 1 d . U P A 1
F4A F 0.4239(14) 0.5977(9) 0.171(2) 0.108(5) Uani 0.5 1 d . U P A 2
B1 B 0.4024(5) 0.5743(3) 0.322(2) 0.0749(18) Uani 1 1 d . U . . .
F1 F 0.4457(3) 0.50875(17) 0.3287(17) 0.1192(15) Uani 1 1 d . . . . .
F2 F 0.2991(3) 0.5719(2) 0.3096(19) 0.137(3) Uani 1 1 d . . . . .
F7 F 1.1382(16) 0.6715(11) -0.234(3) 0.171(10) Uani 0.5 1 d . U P B 1
F7A F 1.067(2) 0.6479(12) -0.321(2) 0.128(7) Uani 0.5 1 d . U P B 2
F8 F 0.9949(18) 0.6163(8) -0.213(3) 0.165(10) Uani 0.5 1 d . U P B 1
F8A F 0.9487(15) 0.6425(11) -0.163(4) 0.184(11) Uani 0.5 1 d . U P B 2
B2 B 1.0477(6) 0.6688(3) -0.172(3) 0.0734(17) Uani 1 1 d . U . . .
F5 F 1.114(3) 0.6494(15) -0.080(3) 0.207(19) Uani 0.5 1 d . . P B 2
F5A F 1.068(3) 0.6650(14) -0.029(2) 0.153(9) Uani 0.5 1 d . U P B 1
F6 F 1.0179(4) 0.7380(2) -0.172(2) 0.157(2) Uani 1 1 d . U . C 1
C2 C 0.6686(17) 0.6608(18) 0.070(3) 0.055(7) Uani 0.5 1 d . . P D 1
H2A H 0.605945 0.648494 0.124558 0.066 Uiso 0.5 1 calc R . P D 1
H2B H 0.648482 0.690456 -0.014444 0.066 Uiso 0.5 1 calc R . P D 1
C3 C 0.715(2) 0.6007(15) 0.021(3) 0.067(8) Uani 0.5 1 d . . P D 1
H3A H 0.771125 0.612936 -0.046900 0.081 Uiso 0.5 1 calc R . P D 1
H3B H 0.664701 0.571410 -0.032831 0.081 Uiso 0.5 1 calc R . P D 1
C2A C 0.712(2) 0.658(2) 0.040(4) 0.069(8) Uani 0.5 1 d . . P D 2
H2AA H 0.771004 0.653293 -0.026544 0.083 Uiso 0.5 1 calc R . P D 2
H2AB H 0.656786 0.683067 -0.014629 0.083 Uiso 0.5 1 calc R . P D 2
C3A C 0.671(2) 0.5809(19) 0.087(4) 0.084(9) Uani 0.5 1 d . . P D 2
H3AA H 0.609927 0.583754 0.149172 0.101 Uiso 0.5 1 calc R . P D 2
H3AB H 0.656217 0.551296 0.000372 0.101 Uiso 0.5 1 calc R . P D 2
C6 C 0.724(2) 0.4844(13) 0.369(4) 0.068(8) Uani 0.5 1 d . . P D 1
H6A H 0.782281 0.452388 0.350022 0.081 Uiso 0.5 1 calc R . P D 1
H6B H 0.670770 0.457615 0.421849 0.081 Uiso 0.5 1 calc R . P D 1
C5 C 0.681(2) 0.5098(17) 0.227(3) 0.077(9) Uani 0.5 1 d . . P D 1
H5A H 0.666406 0.470016 0.160360 0.093 Uiso 0.5 1 calc R . P D 1
H5B H 0.618332 0.537738 0.241595 0.093 Uiso 0.5 1 calc R . P D 1
C5A C 0.727(2) 0.4891(17) 0.273(4) 0.070(8) Uani 0.5 1 d . . P D 2
H5AA H 0.669470 0.464407 0.225263 0.084 Uiso 0.5 1 calc R . P D 2
H5AB H 0.783966 0.455094 0.283264 0.084 Uiso 0.5 1 calc R . P D 2
C6A C 0.693(2) 0.5123(14) 0.425(3) 0.066(7) Uani 0.5 1 d . . P D 2
H6AA H 0.626200 0.536651 0.420201 0.080 Uiso 0.5 1 calc R . P D 2
H6AB H 0.686338 0.471007 0.490383 0.080 Uiso 0.5 1 calc R . P D 2
C8 C 0.674(3) 0.5772(17) 0.543(3) 0.085(11) Uani 0.5 1 d . . P D 1
H8A H 0.654442 0.543748 0.621167 0.102 Uiso 0.5 1 calc R . P D 1
H8B H 0.617231 0.580612 0.472175 0.102 Uiso 0.5 1 calc R . P D 1
C9 C 0.699(3) 0.648(2) 0.605(3) 0.075(10) Uani 0.5 1 d . . P D 1
H9A H 0.751092 0.642730 0.682788 0.090 Uiso 0.5 1 calc R . P D 1
H9B H 0.636860 0.668876 0.648834 0.090 Uiso 0.5 1 calc R . P D 1
C8A C 0.722(3) 0.597(2) 0.604(4) 0.092(13) Uani 0.5 1 d . . P D 2
H8AA H 0.778540 0.609710 0.670918 0.111 Uiso 0.5 1 calc R . P D 2
H8AB H 0.673406 0.566772 0.659012 0.111 Uiso 0.5 1 calc R . P D 2
C9A C 0.662(3) 0.6696(17) 0.550(3) 0.086(11) Uani 0.5 1 d . . P D 2
H9AA H 0.602810 0.659120 0.487264 0.103 Uiso 0.5 1 calc R . P D 2
H9AB H 0.640474 0.699206 0.633511 0.103 Uiso 0.5 1 calc R . P D 2
C11 C 0.661(3) 0.7326(18) 0.413(3) 0.082(10) Uani 0.5 1 d . . P D 1
H11A H 0.638340 0.771069 0.477922 0.099 Uiso 0.5 1 calc R . P D 1
H11B H 0.604854 0.698301 0.402983 0.099 Uiso 0.5 1 calc R . P D 1
C12 C 0.690(2) 0.7640(14) 0.256(3) 0.066(7) Uani 0.5 1 d . . P D 1
H12A H 0.627931 0.780413 0.205304 0.079 Uiso 0.5 1 calc R . P D 1
H12B H 0.737832 0.804232 0.266719 0.079 Uiso 0.5 1 calc R . P D 1
C11A C 0.685(3) 0.7639(15) 0.380(5) 0.080(10) Uani 0.5 1 d . . P D 2
H11C H 0.626536 0.782177 0.437692 0.096 Uiso 0.5 1 calc R . P D 2
H11D H 0.732523 0.803208 0.360464 0.096 Uiso 0.5 1 calc R . P D 2
C12A C 0.649(2) 0.7342(16) 0.246(3) 0.070(8) Uani 0.5 1 d . . P D 2
H12C H 0.617569 0.771108 0.184665 0.084 Uiso 0.5 1 calc R . P D 2
H12D H 0.597368 0.697284 0.265521 0.084 Uiso 0.5 1 calc R . P D 2
O9 O 0.968(3) 0.669(3) 0.368(8) 0.20(4) Uani 0.2 1 d . . P E 1
O9A O 0.9899(5) 0.6054(4) 0.310(3) 0.141(4) Uani 0.8 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.010(10) . ?
Co1 N2 1.987(11) . ?
Co1 N5 1.753(6) . ?
Co1 N3 1.961(11) . ?
Co1 N4 1.961(11) . ?
N1 C1 1.485(17) . ?
N1 C2 1.51(3) . ?
N1 C2A 1.48(4) . ?
N1 C12 1.54(3) . ?
N1 C12A 1.50(3) . ?
N2 C4 1.463(17) . ?
N2 C3 1.73(3) . ?
N2 C3A 1.49(3) . ?
N2 C5 1.42(3) . ?
N2 C5A 1.58(4) . ?
N5 O9 0.89(4) . ?
N5 O9A 1.095(8) . ?
N3 C7 1.475(16) . ?
N3 C6 1.72(3) . ?
N3 C6A 1.30(3) . ?
N3 C8 1.37(4) . ?
N3 C8A 1.50(4) . ?
N4 C10 1.464(18) . ?
N4 C9 1.66(3) . ?
N4 C9A 1.39(4) . ?
N4 C11 1.32(3) . ?
N4 C11A 1.62(4) . ?
F3 B1 1.37(3) . ?
F3A B1 1.29(2) . ?
F4 B1 1.322(15) . ?
F4A B1 1.46(2) . ?
B1 F1 1.340(7) . ?
B1 F2 1.329(7) . ?
F7 B2 1.287(18) . ?
F7A B2 1.42(3) . ?
F8 B2 1.244(15) . ?
F8A B2 1.362(18) . ?
B2 F5 1.24(3) . ?
B2 F5A 1.32(3) . ?
B2 F6 1.342(7) . ?
C2 C3 1.34(4) . ?
C2A C3A 1.59(5) . ?
C6 C5 1.46(4) . ?
C5A C6A 1.50(4) . ?
C8 C9 1.46(4) . ?
C8A C9A 1.63(5) . ?
C11 C12 1.57(4) . ?
C11A C12A 1.40(5) . ?

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
N2 Co1 N1 88.4(6) . . ?
N5 Co1 N1 101.2(6) . . ?
N5 Co1 N2 103.4(6) . . ?
N5 Co1 N3 103.2(6) . . ?
N5 Co1 N4 101.2(6) . . ?
N3 Co1 N1 155.5(4) . . ?
N3 Co1 N2 87.6(2) . . ?
N3 Co1 N4 87.3(6) . . ?
N4 Co1 N1 86.4(2) . . ?
N4 Co1 N2 155.4(4) . . ?
C1 N1 Co1 117.3(11) . . ?
C1 N1 C2 116.3(15) . . ?
C1 N1 C12 99.5(15) . . ?
C1 N1 C12A 125.7(16) . . ?
C2 N1 Co1 103.6(13) . . ?
C2 N1 C12 114.2(17) . . ?
C2A N1 Co1 104.0(15) . . ?
C2A N1 C1 96.6(15) . . ?
C2A N1 C12A 112(2) . . ?
C12 N1 Co1 105.9(12) . . ?
C12A N1 Co1 100.0(10) . . ?
C4 N2 Co1 119.8(9) . . ?
C4 N2 C3 95.8(13) . . ?
C4 N2 C3A 120.4(17) . . ?
C4 N2 C5A 102.9(14) . . ?
C3 N2 Co1 102.9(11) . . ?
C3A N2 Co1 102.5(13) . . ?
C3A N2 C5A 109(2) . . ?
C5 N2 Co1 105.8(14) . . ?
C5 N2 C4 122.1(19) . . ?
C5 N2 C3 107.4(19) . . ?
C5A N2 Co1 100.5(12) . . ?
O9 N5 Co1 137(4) . . ?
O9A N5 Co1 135.4(7) . . ?
C7 N3 Co1 120.2(9) . . ?
C7 N3 C6 97.8(14) . . ?
C7 N3 C8A 100.1(18) . . ?
C6 N3 Co1 101.3(11) . . ?
C6A N3 Co1 107.2(12) . . ?
C6A N3 C7 115.1(17) . . ?
C6A N3 C8A 109(2) . . ?
C8 N3 Co1 103.4(14) . . ?
C8 N3 C7 126.6(18) . . ?
C8 N3 C6 102.6(19) . . ?
C8A N3 Co1 103.9(17) . . ?
C10 N4 Co1 120.8(11) . . ?
C10 N4 C9 103.2(16) . . ?
C10 N4 C11A 98.5(17) . . ?
C9 N4 Co1 101.3(13) . . ?
C9A N4 Co1 106.3(16) . . ?
C9A N4 C10 120.3(18) . . ?
C9A N4 C11A 102(2) . . ?
C11 N4 Co1 104.7(17) . . ?
C11 N4 C10 119(2) . . ?
C11 N4 C9 106(2) . . ?
C11A N4 Co1 105.8(14) . . ?
F3A B1 F4A 109.4(16) . . ?
F3A B1 F1 114.6(16) . . ?
F3A B1 F2 117.4(16) . . ?
F4 B1 F3 106.5(15) . . ?
F4 B1 F1 119.7(11) . . ?
F4 B1 F2 122.7(11) . . ?
F1 B1 F3 95.5(14) . . ?
F1 B1 F4A 103.6(15) . . ?
F2 B1 F3 89.6(17) . . ?
F2 B1 F4A 96.8(14) . . ?
F2 B1 F1 112.6(5) . . ?
F7 B2 F5A 105(2) . . ?
F7 B2 F6 102.7(12) . . ?
F8 B2 F7 113.1(19) . . ?
F8 B2 F5A 111(2) . . ?
F8 B2 F6 126.8(14) . . ?
F8A B2 F7A 97(2) . . ?
F5 B2 F7A 115.4(19) . . ?
F5 B2 F8A 119(3) . . ?
F5A B2 F6 96.1(18) . . ?
C3 C2 N1 110.1(19) . . ?
C2 C3 N2 109(2) . . ?
N1 C2A C3A 112(2) . . ?
N2 C3A C2A 101.0(19) . . ?
C5 C6 N3 110.3(18) . . ?
N2 C5 C6 103(2) . . ?
C6A C5A N2 114(2) . . ?
N3 C6A C5A 107(2) . . ?
N3 C8 C9 104(3) . . ?
C8 C9 N4 109(2) . . ?
N3 C8A C9A 111(3) . . ?
N4 C9A C8A 98(3) . . ?
N4 C11 C12 110(2) . . ?
N1 C12 C11 106(2) . . ?
C12A C11A N4 107.5(18) . . ?
C11A C12A N1 107(3) . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sub-pan-1-bf42
_database_code_depnum_ccdc_archive 'CCDC 1900886'
loop_
_audit_author_name
_audit_author_address
'subash chandra Sahoo'
;Panjab university Chandigarh, Chandigarh
India
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-08-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H31 Co N5, 2(B F4)'
_chemical_formula_sum            'C14 H31 B2 Co F8 N5'
_chemical_formula_weight         501.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.3880(3)
_cell_length_b                   8.81800(10)
_cell_length_c                   16.9008(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2144.26(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18351
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      27.3040
_cell_measurement_theta_min      3.6130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.0881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24031
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocused sealed tube x-ray'
_diffrn_source_type              'supenova Mo X-ray'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2342
_reflns_number_total             2499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.047
_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)+(0.0399P)²+1.6751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H8a(0.5) H8b(0.5) H8c(0.5) F6(0.5) F6A(0.5) C2(0.5) H2a(0.5)
 H2b(0.5) C2A(0.5) C4(0.5) H4a(0.5) H4b(0.5) C4A(0.5) C5(0.5) H5a(0.5) H5b(0.5)
 C6(0.5) H6a(0.5) H6b(0.5) C5A(0.5) H5Aa(0.5) H5Ab(0.5) C6A(0.5) H6Aa(0.5)
 H6Ab(0.5) H2Aa(0.5) H4Aa(0.5) H4Ab(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C5A(H5Aa,H5Ab), C6A(H6Aa,
 H6Ab)
3.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C1(H1a,H1b,H1c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.72858(2) 0.250000 0.59424(2) 0.01805(11) Uani 1 2 d S T P C .
F1 F 0.99801(12) -0.250000 0.59921(8) 0.0454(5) Uani 1 2 d S T P . .
F2 F 1.13607(11) -0.250000 0.66465(10) 0.0516(5) Uani 1 2 d S T P . .
F3 F 1.01306(10) -0.12343(15) 0.71419(8) 0.0525(4) Uani 1 1 d . . . . .
F5 F 0.77801(12) -0.250000 0.38172(11) 0.0541(5) Uani 1 2 d S T P B .
F4 F 0.64962(15) -0.250000 0.45793(10) 0.0583(5) Uani 1 2 d S T P B .
N2 N 0.82753(9) 0.09411(16) 0.58612(8) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.68053(14) 0.250000 0.48176(12) 0.0271(4) Uani 1 2 d S T P . .
N1 N 0.64771(10) 0.09420(19) 0.64351(8) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.66523(16) 0.250000 0.41612(14) 0.0291(6) Uani 1 2 d S T P D .
B1 B 1.04123(18) -0.250000 0.67280(15) 0.0218(5) Uani 1 2 d S T P . .
C8 C 0.6474(2) 0.250000 0.33160(15) 0.0449(8) Uani 1 2 d S T P . .
H8A H 0.699779 0.207188 0.304371 0.067 Uiso 0.5 1 calc GR . . A -1
H8B H 0.637732 0.352195 0.313841 0.067 Uiso 0.5 1 calc GR . . A -1
H8C H 0.592999 0.190617 0.320668 0.067 Uiso 0.5 1 calc GR . . A -1
C1 C 0.57560(17) 0.0230(3) 0.59644(12) 0.0480(6) Uani 1 1 d . . . . .
H1A H 0.603227 -0.026688 0.551697 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.532671 0.098781 0.578353 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.543164 -0.050288 0.628102 0.072 Uiso 1 1 calc GR . . . .
C3 C 0.84389(16) 0.0200(3) 0.50937(11) 0.0452(6) Uani 1 1 d . . . . .
H3A H 0.863397 0.094377 0.471355 0.068 Uiso 1 1 calc GR . . . .
H3B H 0.787501 -0.027151 0.491575 0.068 Uiso 1 1 calc GR . . . .
H3C H 0.891448 -0.055564 0.515097 0.068 Uiso 1 1 calc GR . . . .
B2 B 0.6823(2) -0.250000 0.38280(17) 0.0325(6) Uani 1 2 d S T P . .
F6 F 0.6436(4) -0.3440(6) 0.3312(3) 0.0685(14) Uani 0.5 1 d . . . B -1
F6A F 0.6577(4) -0.4020(6) 0.3581(3) 0.0716(15) Uani 0.5 1 d . . . B 2
C2 C 0.6261(3) 0.1488(5) 0.7168(2) 0.0263(7) Uani 0.5 1 d . . . C -1
H2A H 0.681456 0.155372 0.749334 0.032 Uiso 0.5 1 calc R . . C -1
H2B H 0.581754 0.082531 0.742773 0.032 Uiso 0.5 1 calc R . . C -1
C2A C 0.5848(3) 0.3032(5) 0.7045(2) 0.0272(8) Uani 0.5 1 d . . . C -1
C4 C 0.9030(3) 0.1713(4) 0.6318(3) 0.0246(8) Uani 0.5 1 d . . . D -1
H4A H 0.959019 0.110101 0.631516 0.030 Uiso 0.5 1 calc R . . D -1
H4B H 0.883861 0.186529 0.686297 0.030 Uiso 0.5 1 calc R . . D -1
C4A C 0.9207(3) 0.3221(5) 0.5921(3) 0.0244(7) Uani 0.5 1 d . . . D -1
C5 C 0.8125(5) -0.0055(9) 0.6503(5) 0.0233(13) Uani 0.5 1 d . . . C 1
H5A H 0.826603 0.045295 0.699804 0.028 Uiso 0.5 1 calc R . . C 1
H5B H 0.852448 -0.093537 0.645600 0.028 Uiso 0.5 1 calc R . . C 1
C6 C 0.7112(2) -0.0538(4) 0.6491(2) 0.0261(7) Uani 0.5 1 d . . . C 1
H6A H 0.696473 -0.109952 0.696783 0.031 Uiso 0.5 1 calc R . . C 1
H6B H 0.699718 -0.119026 0.603881 0.031 Uiso 0.5 1 calc R . . C 1
C5A C 0.7885(5) -0.0370(10) 0.6396(5) 0.0270(15) Uani 0.5 1 d . . . C 2
H5AA H 0.763219 -0.116279 0.606161 0.032 Uiso 0.5 1 calc R . . C 2
H5AB H 0.839037 -0.080406 0.670159 0.032 Uiso 0.5 1 calc R . . C 2
C6A C 0.7150(2) 0.0173(4) 0.6945(2) 0.0265(7) Uani 0.5 1 d . . . C 2
H6AA H 0.686231 -0.067124 0.721952 0.032 Uiso 0.5 1 calc R . . C 2
H6AB H 0.740553 0.086844 0.733240 0.032 Uiso 0.5 1 calc R . . C 2
H2AB H 0.523(2) 0.250000 0.6809(17) 0.032 Uiso 1 2 d RS T P . .
H2AA H 0.582(3) 0.366(5) 0.753(2) 0.032 Uiso 0.5 1 d R . . E -1
H4AA H 0.955(3) 0.383(5) 0.622(3) 0.032 Uiso 0.5 1 d R . . F -1
H4AB H 0.942(3) 0.306(4) 0.537(2) 0.032 Uiso 0.5 1 d R . . G -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 1.9838(14) . ?
Co1 N2 1.9838(14) 7_565 ?
Co1 N3 2.023(2) . ?
Co1 N1 1.9836(15) 7_565 ?
Co1 N1 1.9836(15) . ?
F1 B1 1.391(3) . ?
F2 B1 1.372(3) . ?
F3 B1 1.3781(19) . ?
F5 B2 1.377(4) . ?
F4 B2 1.354(3) . ?
N2 C3 1.471(2) . ?
N2 C4 1.496(4) . ?
N2 C4A 1.533(4) 7_565 ?
N2 C5 1.413(9) . ?
N2 C5A 1.572(8) . ?
N3 C7 1.131(3) . ?
N1 C1 1.450(2) . ?
N1 C2 1.364(4) . ?
N1 C6 1.596(4) . ?
N1 C6A 1.463(4) . ?
C7 C8 1.451(3) . ?
B2 F6 1.327(6) . ?
B2 F6A 1.448(5) 7 ?
B2 F6A 1.448(5) . ?
C2 C2A 1.500(6) . ?
C4 C4A 1.512(5) . ?
C5 C6 1.518(7) . ?
C5A C6A 1.486(10) . ?

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
N2 Co1 N2 87.72(8) 7_565 . ?
N2 Co1 N3 100.39(6) 7_565 . ?
N2 Co1 N3 100.39(6) . . ?
N1 Co1 N2 88.29(6) . . ?
N1 Co1 N2 158.43(6) . 7_565 ?
N1 Co1 N2 88.29(6) 7_565 7_565 ?
N1 Co1 N2 158.43(6) 7_565 . ?
N1 Co1 N3 101.19(6) 7_565 . ?
N1 Co1 N3 101.19(6) . . ?
N1 Co1 N1 87.67(10) . 7_565 ?
C3 N2 Co1 118.91(11) . . ?
C3 N2 C4 122.8(2) . . ?
C3 N2 C4A 97.6(2) . 7_565 ?
C3 N2 C5A 103.7(3) . . ?
C4 N2 Co1 99.78(17) . . ?
C4 N2 C4A 27.47(16) . 7_565 ?
C4A N2 Co1 106.79(17) 7_565 . ?
C5 N2 Co1 105.5(4) . . ?
C5 N2 C3 115.2(4) . . ?
C5 N2 C4 89.9(3) . . ?
C5 N2 C4A 112.5(3) . 7_565 ?
C5A N2 Co1 102.3(3) . . ?
C7 N3 Co1 171.2(2) . . ?
C1 N1 Co1 119.29(12) . . ?
C1 N1 C6 95.0(2) . . ?
C1 N1 C6A 126.6(2) . . ?
C2 N1 Co1 105.70(18) . . ?
C2 N1 C1 119.2(2) . . ?
C2 N1 C6 111.4(3) . . ?
C6 N1 Co1 104.79(14) . . ?
C6A N1 Co1 100.38(15) . . ?
N3 C7 C8 178.9(3) . . ?
F2 B1 F1 110.8(2) . . ?
F2 B1 F3 110.10(14) . 7 ?
F2 B1 F3 110.10(14) . . ?
F3 B1 F1 108.81(14) . . ?
F3 B1 F1 108.81(14) 7 . ?
F3 B1 F3 108.2(2) 7 . ?
F5 B2 F6A 103.9(3) . . ?
F5 B2 F6A 103.9(3) . 7 ?
F4 B2 F5 111.1(2) . . ?
F4 B2 F6A 100.7(3) . 7 ?
F4 B2 F6A 100.7(3) . . ?
F6 B2 F5 114.3(3) . . ?
F6 B2 F4 118.1(3) . . ?
F6 B2 F6A 106.6(4) . 7 ?
F6A B2 F6A 135.5(4) 7 . ?
N1 C2 C2A 106.6(3) . . ?
C2 C2A N1 111.6(3) . 7_565 ?
N2 C4 C4A 107.0(3) . . ?
N2 C5 C6 108.1(5) . . ?
C5 C6 N1 108.7(4) . . ?
C6A C5A N2 112.1(6) . . ?
N1 C6A C5A 104.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sb-pank-2-bf4
_database_code_depnum_ccdc_archive 'CCDC 1900887'
loop_
_audit_author_name
_audit_author_address
'subash chandra Sahoo'
;Panjab university chandigarh
India
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-02
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 Co N5 O2, B F4'
_chemical_formula_sum            'C12 H28 B Co F4 N5 O2'
_chemical_formula_weight         420.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'CoC12BF4 N5O2'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_symmetry_int_tables_number      61
_cell_length_a                   13.0277(2)
_cell_length_b                   14.5867(2)
_cell_length_c                   19.2369(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3655.61(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28284
_cell_measurement_temperature    129.99(12)
_cell_measurement_theta_max      27.3130
_cell_measurement_theta_min      3.3510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93262
_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_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40479
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         3.372
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -14.00   0.50   10.00    --   -9.95 125.00 120.00   88
  2  ω    -74.00   4.00   0.50   10.00    --   -9.95 -38.00-180.00  156
  3  ω    -45.00 -18.00   0.50   10.00    --   -9.95 -19.00 150.00   54
  4  ω    -53.00  -3.00   0.50   10.00    --   -9.95 125.00  60.00  100
  5  ω    -56.00 -23.00   0.50   10.00    --   -9.95 125.00   0.00   66
  6  ω    -19.00   6.00   0.50   10.00    --   10.22 -99.00 150.00   50
  7  ω     34.00  59.00   0.50   10.00    --   10.22-125.00   0.00   50
  8  ω      4.00  58.00   0.50   10.00    --   10.22  77.00 -60.00  108
  9  ω    -31.00   4.00   0.50   10.00    --   10.22 117.00  61.98   70
 10  ω     10.00  63.00   0.50   10.00    --   10.22  38.00  30.00  106
 11  ω      1.00  74.00   0.50   10.00    --   10.22  38.00  90.00  146
 12  ω    -32.00   1.00   0.50   10.00    --   10.22 117.00 -99.71   66
 13  ω     -2.00  75.00   0.50   10.00    --   10.22  19.00-120.00  154
 14  ω      3.00  28.00   0.50   10.00    --   10.22-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461097000
_diffrn_orient_matrix_UB_12      -0.0245570000
_diffrn_orient_matrix_UB_13      0.0060961000
_diffrn_orient_matrix_UB_21      0.0096737000
_diffrn_orient_matrix_UB_22      -0.0012996000
_diffrn_orient_matrix_UB_23      -0.0362774000
_diffrn_orient_matrix_UB_31      0.0273770000
_diffrn_orient_matrix_UB_32      0.0419074000
_diffrn_orient_matrix_UB_33      0.0024790000
_diffrn_oxdiff_ac3_digest_frames 
;
010c7974b36cb9c351f98515ea52aba6f200027d895
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01f01907f9a5600fe6fd35615b325fcdc51da3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3469
_reflns_number_total             3981
_reflns_odcompleteness_completeness 98.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+3.6272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64762(2) 0.75111(2) 0.36844(2) 0.01583(9) Uani 1 1 d . . . . .
F1 F 0.70741(11) 0.34249(9) 0.13415(7) 0.0386(3) Uani 1 1 d . . . . .
F3 F 0.83293(11) 0.44188(11) 0.10513(8) 0.0454(4) Uani 1 1 d . . . . .
F2 F 0.69964(11) 0.41836(12) 0.03223(7) 0.0503(4) Uani 1 1 d . . . . .
O2 O 0.75920(11) 0.65045(10) 0.34358(9) 0.0346(3) Uani 1 1 d . . . . .
O1 O 0.81296(12) 0.76971(11) 0.38984(9) 0.0359(4) Uani 1 1 d . . . . .
N2 N 0.61068(12) 0.80855(11) 0.47010(8) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.53857(12) 0.64780(11) 0.40351(9) 0.0243(3) Uani 1 1 d . . . . .
F4 F 0.67315(16) 0.49292(11) 0.13325(9) 0.0650(5) Uani 1 1 d . . . . .
N1 N 0.63261(13) 0.89200(11) 0.33609(9) 0.0263(4) Uani 1 1 d . . . . .
N4 N 0.56371(13) 0.73089(11) 0.26975(8) 0.0254(4) Uani 1 1 d . . . . .
N5 N 0.83606(13) 0.69259(13) 0.36681(9) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.70006(16) 0.82495(15) 0.51559(11) 0.0310(5) Uani 1 1 d . . . . .
H10A H 0.734183 0.767881 0.524733 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.677366 0.851417 0.558619 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.746767 0.866230 0.492999 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.47415(15) 0.69248(15) 0.45580(11) 0.0312(5) Uani 1 1 d . . . . .
H4A H 0.433911 0.646661 0.480155 0.037 Uiso 1 1 calc R . . . .
H4B H 0.427118 0.734507 0.433163 0.037 Uiso 1 1 calc R . . . .
C9 C 0.72490(19) 0.92569(15) 0.29898(12) 0.0375(5) Uani 1 1 d . . . . .
H9A H 0.782819 0.924360 0.329814 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.713370 0.987416 0.283523 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.738276 0.887127 0.259571 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.53956(16) 0.74415(15) 0.50700(11) 0.0315(5) Uani 1 1 d . . . . .
H3A H 0.495826 0.778545 0.538382 0.038 Uiso 1 1 calc R . . . .
H3B H 0.579300 0.701073 0.534417 0.038 Uiso 1 1 calc R . . . .
C1 C 0.61595(19) 0.94857(14) 0.40029(12) 0.0340(5) Uani 1 1 d . . . . .
H1A H 0.681822 0.967299 0.419028 0.041 Uiso 1 1 calc R . . . .
H1B H 0.577762 1.003433 0.388338 0.041 Uiso 1 1 calc R . . . .
C6 C 0.46326(17) 0.69258(17) 0.29186(12) 0.0386(5) Uani 1 1 d . . . . .
H6A H 0.422192 0.740777 0.312672 0.046 Uiso 1 1 calc R . . . .
H6B H 0.426761 0.669775 0.251454 0.046 Uiso 1 1 calc R . . . .
C11 C 0.58778(18) 0.56473(14) 0.43211(12) 0.0334(5) Uani 1 1 d . . . . .
H11A H 0.632794 0.538749 0.397859 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.535959 0.520779 0.444279 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.626583 0.580669 0.472780 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.55816(17) 0.89555(14) 0.45427(11) 0.0314(5) Uani 1 1 d . . . . .
H2A H 0.552538 0.931912 0.496309 0.038 Uiso 1 1 calc R . . . .
H2B H 0.489344 0.882887 0.437585 0.038 Uiso 1 1 calc R . . . .
C8 C 0.54246(19) 0.89605(15) 0.29045(13) 0.0406(6) Uani 1 1 d . . . . .
H8A H 0.539637 0.955486 0.267913 0.049 Uiso 1 1 calc R . . . .
H8B H 0.480612 0.888784 0.317979 0.049 Uiso 1 1 calc R . . . .
C7 C 0.5471(2) 0.82181(15) 0.23611(12) 0.0384(5) Uani 1 1 d . . . . .
H7A H 0.483502 0.820849 0.209941 0.046 Uiso 1 1 calc R . . . .
H7B H 0.602814 0.834384 0.204017 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6134(2) 0.67059(17) 0.21909(12) 0.0407(5) Uani 1 1 d . . . . .
H12A H 0.676178 0.698228 0.203434 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.568480 0.661394 0.180167 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.628226 0.612599 0.240457 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.47657(19) 0.61795(17) 0.34208(13) 0.0415(6) Uani 1 1 d . . . . .
H5A H 0.510568 0.566802 0.319537 0.050 Uiso 1 1 calc R . . . .
H5B H 0.409723 0.597162 0.357730 0.050 Uiso 1 1 calc R . . . .
B1 B 0.72883(17) 0.42531(15) 0.10119(12) 0.0261(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.1208(14) . ?
Co1 O1 2.2098(16) . ?
Co1 N2 2.1813(15) . ?
Co1 N3 2.1781(15) . ?
Co1 N1 2.1562(16) . ?
Co1 N4 2.2105(16) . ?
F1 B1 1.393(3) . ?
F3 B1 1.380(3) . ?
F2 B1 1.384(3) . ?
O2 N5 1.257(2) . ?
O1 N5 1.246(2) . ?
N2 C10 1.476(2) . ?
N2 C3 1.498(3) . ?
N2 C2 1.474(2) . ?
N3 C4 1.463(3) . ?
N3 C11 1.477(3) . ?
N3 C5 1.496(3) . ?
F4 B1 1.371(3) . ?
N1 C9 1.482(3) . ?
N1 C1 1.501(3) . ?
N1 C8 1.468(3) . ?
N4 C6 1.485(3) . ?
N4 C7 1.491(3) . ?
N4 C12 1.464(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.505(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.498(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.466(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.506(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
O2 Co1 O1 57.24(6) . . ?
O2 Co1 N2 128.27(6) . . ?
O2 Co1 N3 92.18(6) . . ?
O2 Co1 N1 131.06(6) . . ?
O2 Co1 N4 93.03(6) . . ?
O1 Co1 N4 131.18(6) . . ?
N2 Co1 O1 90.05(6) . . ?
N2 Co1 N4 135.41(6) . . ?
N3 Co1 O1 131.53(6) . . ?
N3 Co1 N2 81.04(6) . . ?
N3 Co1 N4 81.44(6) . . ?
N1 Co1 O1 91.44(6) . . ?
N1 Co1 N2 82.68(6) . . ?
N1 Co1 N3 133.61(6) . . ?
N1 Co1 N4 80.47(6) . . ?
N5 O2 Co1 97.31(11) . . ?
N5 O1 Co1 93.35(12) . . ?
C10 N2 Co1 114.82(12) . . ?
C10 N2 C3 107.98(16) . . ?
C3 N2 Co1 108.68(12) . . ?
C2 N2 Co1 104.35(12) . . ?
C2 N2 C10 110.44(16) . . ?
C2 N2 C3 110.54(15) . . ?
C4 N3 Co1 106.20(12) . . ?
C4 N3 C11 111.00(16) . . ?
C4 N3 C5 111.29(17) . . ?
C11 N3 Co1 113.56(12) . . ?
C11 N3 C5 106.84(17) . . ?
C5 N3 Co1 107.99(12) . . ?
C9 N1 Co1 112.43(13) . . ?
C9 N1 C1 109.35(16) . . ?
C1 N1 Co1 107.43(12) . . ?
C8 N1 Co1 106.48(12) . . ?
C8 N1 C9 110.35(18) . . ?
C8 N1 C1 110.75(17) . . ?
C6 N4 Co1 103.88(12) . . ?
C6 N4 C7 109.35(18) . . ?
C7 N4 Co1 109.00(12) . . ?
C12 N4 Co1 115.67(13) . . ?
C12 N4 C6 110.76(18) . . ?
C12 N4 C7 108.03(17) . . ?
O1 N5 O2 112.05(16) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
N3 C4 C3 110.38(16) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C3 C4 110.75(17) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 N1 111.05(17) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 N4 111.35(18) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C2 C1 110.78(17) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 C7 110.72(19) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
N4 C7 C8 110.12(17) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 N3 111.61(18) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
F3 B1 F1 108.90(18) . . ?
F3 B1 F2 109.61(18) . . ?
F2 B1 F1 108.53(18) . . ?
F4 B1 F1 108.25(18) . . ?
F4 B1 F3 111.7(2) . . ?
F4 B1 F2 109.79(19) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sub-pan-3-bf42
_database_code_depnum_ccdc_archive 'CCDC 1900888'
loop_
_audit_author_name
_audit_author_address
'subash chandra Sahoo'
;Panjab university Chandigarh, Chandigarh
India
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   8.91858(15)
_cell_length_b                   12.5051(2)
_cell_length_c                   18.4063(3)
_cell_angle_alpha                90
_cell_angle_beta                 89.9861(14)
_cell_angle_gamma                90
_cell_volume                     2052.81(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16055
_cell_measurement_temperature    123(4)
_cell_measurement_theta_max      27.3200
_cell_measurement_theta_min      3.4250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3866
_reflns_number_total             4442
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.042
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_adp
_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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 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) . ?

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
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) . . ?

_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
;
