# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2-Se
_database_code_depnum_ccdc_archive 'CCDC 1523114'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_vrf_PLAT306_2-Se                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check 
RESPONSE: H-atoms could not be found in difference electron density maps.
;
# end Validation Reply Form
#----------------------------------------------------------------------------# 
# -------------------------- ORIGINAL NAME --------------------------------- #
# data_ame-169_1875_absa_a
#----------------------------------------------------------------------------# 
_audit_creation_date             2016-06-15T11:06:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Bis(1-(4-(4-methoxyphenyl)-1,3-selenazol-2-yl)-2- (pyridin-2-ylmethylene)hydrazin-1-ide-cobalt(III) tetrafluoridoborate hydrate'
_chemical_formula_moiety         'C32 H26 Co N8 O2 Se2, B F4, O H2'
_chemical_formula_sum            'C32 H26 B Co F4 N8 O3 Se2'
_chemical_formula_weight         874.27
_chemical_melting_point          'not measured'
_chemical_compound_source        synthetic

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1149(3)
_cell_length_b                   11.9728(5)
_cell_length_c                   13.9147(5)
_cell_angle_alpha                99.814(3)
_cell_angle_beta                 96.688(3)
_cell_angle_gamma                104.417(3)
_cell_volume                     1742.49(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7157
_cell_measurement_theta_min      2.663
_cell_measurement_theta_max      27.815
_cell_oxdiff_length_a            11.1149(3)
_cell_oxdiff_length_b            11.9728(4)
_cell_oxdiff_length_c            13.9147(5)
_cell_oxdiff_angle_alpha         99.814(3)
_cell_oxdiff_angle_beta          96.688(3)
_cell_oxdiff_angle_gamma         104.417(3)
_cell_oxdiff_volume              1742.50(10)
_cell_oxdiff_measurement_reflns_used 7157

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.678
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.164
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             868
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.084
0 0 1 0.098
0 -1 0 0.0756
-1 0 1 0.2577
5 1 0 0.2891
5 -4 -1 0.2947
-3 4 -5 0.2176
5 -4 3 0.2834
-4 1 -5 0.2598
0 16 -1 0.0838
-1 16 1 0.0842
0 -5 19 0.1098


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_T_max  0.695
_oxdiff_exptl_absorpt_empirical_full_min 0.938
_oxdiff_exptl_absorpt_empirical_full_max 1.055
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) (Oxford Diffraction)'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Sapphire3 (Oxford Diffraction)'
_diffrn_detector_area_resol_mean 16.328
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0073716
_diffrn_orient_matrix_ub_12      0.0343845
_diffrn_orient_matrix_ub_13      -0.0367919
_diffrn_orient_matrix_ub_21      0.0227422
_diffrn_orient_matrix_ub_22      0.0520191
_diffrn_orient_matrix_ub_23      0.0374009
_diffrn_orient_matrix_ub_31      0.0624001
_diffrn_orient_matrix_ub_32      -0.0046275
_diffrn_orient_matrix_ub_33      0.0000696
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  23.00   1.00   12.00    --  -18.54 -99.00  30.00   48
  2  ω    -80.00 -22.00   1.00   12.00    --  -18.54 131.00 170.00   58
  3  ω     -7.00  92.00   1.00   12.00    --   19.17  37.00  30.00   99
  4  ω    -11.00  89.00   1.00   12.00    --   19.17  77.00 120.00  100
  5  ω    -54.00  63.00   1.00   12.00    --   19.17 -19.00-180.00  117
  6  ω    -83.00 -26.00   1.00   12.00    --  -18.54 137.00 -13.00   57
  7  ω    -25.00  23.00   1.00   12.00    --  -18.54 -99.00-150.00   48
  8  ω     35.00  95.00   1.00   12.00    --   19.17 178.00  90.00   60
  9  ω     -2.00  88.00   1.00   12.00    --   19.17  57.00-120.00   90
 10  ω    -50.00  41.00   1.00   12.00    --   19.17 -57.00  90.00   91
 11  ω    -53.00  45.00   1.00   12.00    --   19.17 -37.00   0.00   98
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Gemini S (Oxford Diffraction)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.039
_diffrn_reflns_number            30249
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_reflns_Friedel_coverage         0
_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_number_total             8296
_reflns_number_gt                6244
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_shelx_SHELXL_version_number     2014/7
_computing_molecular_graphics    'Mercury CSD (Macrae et al., 2008)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+1.4045P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8296
_refine_ls_number_parameters     499
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Se1A Se 0.32533(3) 0.42882(4) 0.21217(3) 0.07045(14) Uani 1 1 d . . . . .
Se1B Se 0.92746(3) 0.67631(3) 0.54561(2) 0.05134(11) Uani 1 1 d . . . . .
Co1 Co 0.74183(3) 0.51871(3) 0.23206(3) 0.03505(11) Uani 1 1 d . . . . .
O1A O 0.8154(3) 0.2237(3) 0.5932(2) 0.0817(9) Uani 1 1 d . . . . .
O1B O 0.4724(2) 0.9704(2) 0.21895(19) 0.0605(6) Uani 1 1 d . . . . .
N1A N 0.8832(2) 0.5962(2) 0.1748(2) 0.0450(6) Uani 1 1 d . . . . .
N1B N 0.7008(2) 0.3766(2) 0.12855(18) 0.0392(5) Uani 1 1 d . . . . .
N2A N 0.6542(2) 0.5963(2) 0.15292(19) 0.0428(6) Uani 1 1 d . . . . .
N2B N 0.8364(2) 0.4353(2) 0.29790(18) 0.0377(5) Uani 1 1 d . . . . .
N3A N 0.5279(3) 0.5741(3) 0.1470(2) 0.0506(7) Uani 1 1 d . . . . .
N3B N 0.9057(2) 0.4862(2) 0.38739(18) 0.0423(6) Uani 1 1 d . . . . .
N4A N 0.5749(2) 0.4642(2) 0.26599(19) 0.0410(6) Uani 1 1 d . . . . .
N4B N 0.8023(2) 0.6304(2) 0.35830(18) 0.0387(5) Uani 1 1 d . . . . .
C1A C 0.8488(3) 0.6601(3) 0.1093(3) 0.0538(8) Uani 1 1 d . . . . .
C1B C 0.7542(3) 0.2939(3) 0.1560(2) 0.0406(7) Uani 1 1 d . . . . .
C2A C 0.9358(5) 0.7188(5) 0.0589(4) 0.0844(14) Uani 1 1 d . . . . .
H2A H 0.9112 0.7599 0.0126 0.101 Uiso 1 1 calc R U . . .
C2B C 0.7265(3) 0.1817(3) 0.0964(3) 0.0512(8) Uani 1 1 d . . . . .
H2B H 0.7645 0.1259 0.1151 0.061 Uiso 1 1 calc R U . . .
C3A C 1.0581(5) 0.7159(6) 0.0776(5) 0.1057(19) Uani 1 1 d . . . . .
H3A H 1.1177 0.7564 0.045 0.127 Uiso 1 1 calc R U . . .
C3B C 0.6425(4) 0.1543(3) 0.0095(3) 0.0584(9) Uani 1 1 d . . . . .
H3B H 0.62 0.0788 -0.0297 0.07 Uiso 1 1 calc R U . . .
C4A C 1.0934(4) 0.6533(5) 0.1446(4) 0.0915(16) Uani 1 1 d . . . . .
H4A H 1.1764 0.6503 0.1575 0.11 Uiso 1 1 calc R U . . .
C4B C 0.5918(4) 0.2402(3) -0.0187(3) 0.0589(9) Uani 1 1 d . . . . .
H4B H 0.5371 0.2238 -0.0784 0.071 Uiso 1 1 calc R U . . .
C5A C 1.0034(3) 0.5951(4) 0.1921(3) 0.0630(10) Uani 1 1 d . . . . .
H5A H 1.0272 0.5534 0.2382 0.076 Uiso 1 1 calc R U . . .
C5B C 0.6226(3) 0.3495(3) 0.0415(2) 0.0496(8) Uani 1 1 d . . . . .
H5B H 0.5883 0.4069 0.0217 0.059 Uiso 1 1 calc R U . . .
C6A C 0.7173(4) 0.6556(3) 0.0975(3) 0.0533(8) Uani 1 1 d . . . . .
H6A H 0.6807 0.6926 0.0532 0.064 Uiso 1 1 calc R U . . .
C6B C 0.8355(3) 0.3317(3) 0.2501(2) 0.0440(7) Uani 1 1 d . . . . .
H6B H 0.8834 0.2862 0.2749 0.053 Uiso 1 1 calc R U . . .
C7A C 0.4938(3) 0.5007(3) 0.2081(2) 0.0459(7) Uani 1 1 d . . . . .
C7B C 0.8769(3) 0.5878(3) 0.4165(2) 0.0401(7) Uani 1 1 d . . . . .
C8A C 0.3914(4) 0.3530(4) 0.3038(3) 0.0671(11) Uani 1 1 d . . . . .
H8A H 0.3421 0.2999 0.3348 0.081 Uiso 1 1 calc R U . . .
C8B C 0.8286(3) 0.7698(3) 0.5029(3) 0.0536(8) Uani 1 1 d . . . . .
H8B H 0.8176 0.8356 0.5434 0.064 Uiso 1 1 calc R U . . .
C9A C 0.5180(3) 0.3836(3) 0.3200(2) 0.0472(7) Uani 1 1 d . . . . .
C9B C 0.7752(3) 0.7313(3) 0.4074(2) 0.0426(7) Uani 1 1 d . . . . .
C10A C 0.5953(3) 0.3401(3) 0.3908(2) 0.0449(7) Uani 1 1 d . . . . .
C10B C 0.6928(3) 0.7899(3) 0.3555(2) 0.0406(7) Uani 1 1 d . . . . .
C11A C 0.6510(3) 0.4080(3) 0.4839(3) 0.0522(8) Uani 1 1 d . . . . .
H11A H 0.6395 0.4825 0.5026 0.063 Uiso 1 1 calc R U . . .
C11B C 0.7346(3) 0.8580(3) 0.2889(3) 0.0483(8) Uani 1 1 d . . . . .
H11B H 0.815 0.8646 0.2738 0.058 Uiso 1 1 calc R U . . .
C12A C 0.7228(4) 0.3662(3) 0.5485(3) 0.0588(9) Uani 1 1 d . . . . .
H12A H 0.759 0.4128 0.6108 0.071 Uiso 1 1 calc R U . . .
C12B C 0.6583(3) 0.9167(3) 0.2445(3) 0.0514(8) Uani 1 1 d . . . . .
H12B H 0.6875 0.9618 0.1995 0.062 Uiso 1 1 calc R U . . .
C13A C 0.7422(4) 0.2567(3) 0.5230(3) 0.0581(9) Uani 1 1 d . . . . .
C13B C 0.5397(3) 0.9083(3) 0.2667(2) 0.0456(7) Uani 1 1 d . . . . .
C14A C 0.6872(4) 0.1882(3) 0.4312(3) 0.0687(11) Uani 1 1 d . . . . .
H14A H 0.6986 0.1136 0.413 0.082 Uiso 1 1 calc R U . . .
C14B C 0.4967(3) 0.8414(4) 0.3333(3) 0.0594(9) Uani 1 1 d . . . . .
H14B H 0.4165 0.8356 0.3487 0.071 Uiso 1 1 calc R U . . .
C15A C 0.6152(4) 0.2298(3) 0.3663(3) 0.0602(9) Uani 1 1 d . . . . .
H15A H 0.5788 0.1826 0.3044 0.072 Uiso 1 1 calc R U . . .
C15B C 0.5733(3) 0.7829(3) 0.3770(3) 0.0579(9) Uani 1 1 d . . . . .
H15B H 0.5437 0.7377 0.4219 0.07 Uiso 1 1 calc R U . . .
C16A C 0.8426(6) 0.1129(5) 0.5672(5) 0.110(2) Uani 1 1 d . . . . .
H16A H 0.7655 0.0505 0.552 0.165 Uiso 1 1 calc R U . . .
H16B H 0.8964 0.1014 0.6216 0.165 Uiso 1 1 calc R U . . .
H16C H 0.8842 0.1122 0.5104 0.165 Uiso 1 1 calc R U . . .
C16B C 0.3557(4) 0.9766(5) 0.2481(4) 0.0883(15) Uani 1 1 d . . . . .
H16D H 0.3192 1.0238 0.2105 0.132 Uiso 1 1 calc R U . . .
H16E H 0.3693 1.0116 0.3172 0.132 Uiso 1 1 calc R U . . .
H16F H 0.2995 0.8986 0.2361 0.132 Uiso 1 1 calc R U . . .
F1A F 0.8591(6) 0.9045(10) 0.7366(6) 0.196(4) Uani 0.650(8) 1 d D U P A 1
F2A F 1.0462(5) 0.8928(5) 0.7372(5) 0.120(2) Uani 0.650(8) 1 d D U P A 1
F3A F 1.0037(12) 0.9867(9) 0.8677(7) 0.277(6) Uani 0.650(8) 1 d D U P A 1
F4A F 0.9340(11) 0.8015(8) 0.8257(9) 0.222(5) Uani 0.650(8) 1 d D U P A 1
F1B F 0.8738(11) 0.9177(14) 0.8482(10) 0.184(6) Uani 0.350(8) 1 d D U P A 2
F2B F 1.0664(8) 0.9507(11) 0.8497(10) 0.160(6) Uani 0.350(8) 1 d D U P A 2
F3B F 0.9258(14) 0.7859(6) 0.7612(11) 0.165(6) Uani 0.350(8) 1 d D U P A 2
F4B F 0.9448(14) 0.9630(13) 0.7268(10) 0.218(7) Uani 0.350(8) 1 d D U P A 2
B1 B 0.9586(4) 0.8995(5) 0.7927(3) 0.0961(17) Uani 1 1 d D U . . .
O2 O 0.7617(7) 0.9060(6) 0.9903(5) 0.192(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Se1A C7A 1.868(3) . ?
Se1A C8A 1.870(4) . ?
Se1B C7B 1.867(3) . ?
Se1B C8B 1.871(3) . ?
Co1 N2B 1.885(2) . ?
Co1 N2A 1.890(2) . ?
Co1 N1A 1.945(3) . ?
Co1 N4A 1.949(3) . ?
Co1 N1B 1.950(3) . ?
Co1 N4B 1.950(2) . ?
O1A C13A 1.370(5) . ?
O1A C16A 1.430(6) . ?
O1B C13B 1.373(4) . ?
O1B C16B 1.419(5) . ?
N1A C5A 1.333(4) . ?
N1A C1A 1.365(4) . ?
N1B C5B 1.345(4) . ?
N1B C1B 1.360(4) . ?
N2A C6A 1.286(4) . ?
N2A N3A 1.353(4) . ?
N2B C6B 1.301(4) . ?
N2B N3B 1.341(3) . ?
N3A C7A 1.343(4) . ?
N3B C7B 1.342(4) . ?
N4A C7A 1.341(4) . ?
N4A C9A 1.396(4) . ?
N4B C7B 1.341(4) . ?
N4B C9B 1.401(4) . ?
C1A C2A 1.381(5) . ?
C1A C6A 1.439(5) . ?
C1B C2B 1.394(5) . ?
C1B C6B 1.434(4) . ?
C2A C3A 1.365(7) . ?
C2A H2A 0.93 . ?
C2B C3B 1.375(5) . ?
C2B H2B 0.93 . ?
C3A C4A 1.372(7) . ?
C3A H3A 0.93 . ?
C3B C4B 1.380(5) . ?
C3B H3B 0.93 . ?
C4A C5A 1.374(6) . ?
C4A H4A 0.93 . ?
C4B C5B 1.367(5) . ?
C4B H4B 0.93 . ?
C5A H5A 0.93 . ?
C5B H5B 0.93 . ?
C6A H6A 0.93 . ?
C6B H6B 0.93 . ?
C8A C9A 1.345(5) . ?
C8A H8A 0.93 . ?
C8B C9B 1.343(5) . ?
C8B H8B 0.93 . ?
C9A C10A 1.476(5) . ?
C9B C10B 1.481(4) . ?
C10A C15A 1.385(5) . ?
C10A C11A 1.388(5) . ?
C10B C15B 1.381(5) . ?
C10B C11B 1.381(4) . ?
C11A C12A 1.371(5) . ?
C11A H11A 0.93 . ?
C11B C12B 1.385(5) . ?
C11B H11B 0.93 . ?
C12A C13A 1.376(5) . ?
C12A H12A 0.93 . ?
C12B C13B 1.372(5) . ?
C12B H12B 0.93 . ?
C13A C14A 1.374(6) . ?
C13B C14B 1.376(5) . ?
C14A C15A 1.373(6) . ?
C14A H14A 0.93 . ?
C14B C15B 1.381(5) . ?
C14B H14B 0.93 . ?
C15A H15A 0.93 . ?
C15B H15B 0.93 . ?
C16A H16A 0.96 . ?
C16A H16B 0.96 . ?
C16A H16C 0.96 . ?
C16B H16D 0.96 . ?
C16B H16E 0.96 . ?
C16B H16F 0.96 . ?
F1A B1 1.297(4) . ?
F2A B1 1.321(4) . ?
F3A B1 1.294(4) . ?
F4A B1 1.310(4) . ?
F1B B1 1.322(4) . ?
F2B B1 1.299(4) . ?
F3B B1 1.300(4) . ?
F4B B1 1.306(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
C7A Se1A C8A 84.78(16) . . ?
C7B Se1B C8B 84.55(14) . . ?
N2B Co1 N2A 173.43(11) . . ?
N2B Co1 N1A 93.23(11) . . ?
N2A Co1 N1A 82.47(11) . . ?
N2B Co1 N4A 103.15(11) . . ?
N2A Co1 N4A 81.10(11) . . ?
N1A Co1 N4A 163.56(11) . . ?
N2B Co1 N1B 82.55(10) . . ?
N2A Co1 N1B 92.64(11) . . ?
N1A Co1 N1B 92.38(11) . . ?
N4A Co1 N1B 88.39(10) . . ?
N2B Co1 N4B 80.59(10) . . ?
N2A Co1 N4B 104.44(11) . . ?
N1A Co1 N4B 92.08(11) . . ?
N4A Co1 N4B 92.00(10) . . ?
N1B Co1 N4B 162.77(10) . . ?
C13A O1A C16A 117.7(4) . . ?
C13B O1B C16B 117.6(3) . . ?
C5A N1A C1A 118.8(3) . . ?
C5A N1A Co1 129.0(2) . . ?
C1A N1A Co1 112.2(2) . . ?
C5B N1B C1B 118.9(3) . . ?
C5B N1B Co1 128.9(2) . . ?
C1B N1B Co1 111.96(19) . . ?
C6A N2A N3A 123.4(3) . . ?
C6A N2A Co1 116.8(2) . . ?
N3A N2A Co1 119.2(2) . . ?
C6B N2B N3B 123.3(2) . . ?
C6B N2B Co1 116.8(2) . . ?
N3B N2B Co1 119.81(19) . . ?
C7A N3A N2A 106.8(2) . . ?
N2B N3B C7B 106.9(2) . . ?
C7A N4A C9A 114.4(3) . . ?
C7A N4A Co1 108.1(2) . . ?
C9A N4A Co1 136.3(2) . . ?
C7B N4B C9B 113.4(2) . . ?
C7B N4B Co1 108.8(2) . . ?
C9B N4B Co1 137.1(2) . . ?
N1A C1A C2A 120.7(4) . . ?
N1A C1A C6A 113.7(3) . . ?
C2A C1A C6A 125.5(4) . . ?
N1B C1B C2B 120.9(3) . . ?
N1B C1B C6B 114.4(3) . . ?
C2B C1B C6B 124.7(3) . . ?
C3A C2A C1A 119.3(4) . . ?
C3A C2A H2A 120.3 . . ?
C1A C2A H2A 120.3 . . ?
C3B C2B C1B 119.2(3) . . ?
C3B C2B H2B 120.4 . . ?
C1B C2B H2B 120.4 . . ?
C2A C3A C4A 120.1(4) . . ?
C2A C3A H3A 120 . . ?
C4A C3A H3A 120 . . ?
C2B C3B C4B 119.2(3) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C3A C4A C5A 118.6(4) . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A H4A 120.7 . . ?
C5B C4B C3B 119.6(3) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
N1A C5A C4A 122.4(4) . . ?
N1A C5A H5A 118.8 . . ?
C4A C5A H5A 118.8 . . ?
N1B C5B C4B 122.1(3) . . ?
N1B C5B H5B 119 . . ?
C4B C5B H5B 119 . . ?
N2A C6A C1A 114.7(3) . . ?
N2A C6A H6A 122.7 . . ?
C1A C6A H6A 122.7 . . ?
N2B C6B C1B 114.1(3) . . ?
N2B C6B H6B 122.9 . . ?
C1B C6B H6B 122.9 . . ?
N4A C7A N3A 124.3(3) . . ?
N4A C7A Se1A 113.1(3) . . ?
N3A C7A Se1A 122.4(2) . . ?
N4B C7B N3B 123.4(3) . . ?
N4B C7B Se1B 113.9(2) . . ?
N3B C7B Se1B 122.5(2) . . ?
C9A C8A Se1A 112.6(3) . . ?
C9A C8A H8A 123.7 . . ?
Se1A C8A H8A 123.7 . . ?
C9B C8B Se1B 112.5(3) . . ?
C9B C8B H8B 123.8 . . ?
Se1B C8B H8B 123.8 . . ?
C8A C9A N4A 115.0(3) . . ?
C8A C9A C10A 124.3(3) . . ?
N4A C9A C10A 120.6(3) . . ?
C8B C9B N4B 115.7(3) . . ?
C8B C9B C10B 123.2(3) . . ?
N4B C9B C10B 121.1(3) . . ?
C15A C10A C11A 117.5(3) . . ?
C15A C10A C9A 121.1(3) . . ?
C11A C10A C9A 121.4(3) . . ?
C15B C10B C11B 118.1(3) . . ?
C15B C10B C9B 120.2(3) . . ?
C11B C10B C9B 121.6(3) . . ?
C12A C11A C10A 120.6(3) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C10B C11B C12B 120.9(3) . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B H11B 119.6 . . ?
C11A C12A C13A 121.2(3) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C13B C12B C11B 120.1(3) . . ?
C13B C12B H12B 119.9 . . ?
C11B C12B H12B 119.9 . . ?
O1A C13A C14A 124.8(4) . . ?
O1A C13A C12A 116.4(4) . . ?
C14A C13A C12A 118.9(4) . . ?
C12B C13B O1B 115.3(3) . . ?
C12B C13B C14B 119.9(3) . . ?
O1B C13B C14B 124.8(3) . . ?
C15A C14A C13A 120.1(4) . . ?
C15A C14A H14A 120 . . ?
C13A C14A H14A 120 . . ?
C13B C14B C15B 119.6(3) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C14A C15A C10A 121.8(4) . . ?
C14A C15A H15A 119.1 . . ?
C10A C15A H15A 119.1 . . ?
C14B C15B C10B 121.5(3) . . ?
C14B C15B H15B 119.3 . . ?
C10B C15B H15B 119.3 . . ?
O1A C16A H16A 109.5 . . ?
O1A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O1A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O1B C16B H16D 109.5 . . ?
O1B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O1B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
F3A B1 F1A 115.4(7) . . ?
F2B B1 F3B 119.5(8) . . ?
F2B B1 F4B 107.6(8) . . ?
F3B B1 F4B 116.7(8) . . ?
F3A B1 F4A 108.3(7) . . ?
F1A B1 F4A 109.6(7) . . ?
F3A B1 F2A 109.3(7) . . ?
F1A B1 F2A 108.0(5) . . ?
F4A B1 F2A 105.8(5) . . ?
F2B B1 F1B 104.7(7) . . ?
F3B B1 F1B 103.8(8) . . ?
F4B B1 F1B 102.2(8) . . ?

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
N1A Co1 N2A C6A 3.1(3) . . . . ?
N4A Co1 N2A C6A -176.9(3) . . . . ?
N1B Co1 N2A C6A -89.0(3) . . . . ?
N4B Co1 N2A C6A 93.3(3) . . . . ?
N1A Co1 N2A N3A 174.1(2) . . . . ?
N4A Co1 N2A N3A -5.9(2) . . . . ?
N1B Co1 N2A N3A 82.1(2) . . . . ?
N4B Co1 N2A N3A -95.6(2) . . . . ?
N1A Co1 N2B C6B -90.7(2) . . . . ?
N4A Co1 N2B C6B 87.9(2) . . . . ?
N1B Co1 N2B C6B 1.3(2) . . . . ?
N4B Co1 N2B C6B 177.7(2) . . . . ?
N1A Co1 N2B N3B 85.7(2) . . . . ?
N4A Co1 N2B N3B -95.7(2) . . . . ?
N1B Co1 N2B N3B 177.7(2) . . . . ?
N4B Co1 N2B N3B -5.8(2) . . . . ?
C6A N2A N3A C7A 173.8(3) . . . . ?
Co1 N2A N3A C7A 3.4(3) . . . . ?
C6B N2B N3B C7B -175.9(3) . . . . ?
Co1 N2B N3B C7B 7.9(3) . . . . ?
C5A N1A C1A C2A 2.6(6) . . . . ?
Co1 N1A C1A C2A -178.2(3) . . . . ?
C5A N1A C1A C6A -179.3(3) . . . . ?
Co1 N1A C1A C6A -0.1(4) . . . . ?
C5B N1B C1B C2B -1.5(5) . . . . ?
Co1 N1B C1B C2B 173.7(3) . . . . ?
C5B N1B C1B C6B -179.7(3) . . . . ?
Co1 N1B C1B C6B -4.5(3) . . . . ?
N1A C1A C2A C3A -2.3(7) . . . . ?
C6A C1A C2A C3A 179.8(5) . . . . ?
N1B C1B C2B C3B -1.0(5) . . . . ?
C6B C1B C2B C3B 177.0(3) . . . . ?
C1A C2A C3A C4A 1.3(9) . . . . ?
C1B C2B C3B C4B 2.9(6) . . . . ?
C2A C3A C4A C5A -0.5(10) . . . . ?
C2B C3B C4B C5B -2.2(6) . . . . ?
C1A N1A C5A C4A -1.8(6) . . . . ?
Co1 N1A C5A C4A 179.1(4) . . . . ?
C3A C4A C5A N1A 0.8(8) . . . . ?
C1B N1B C5B C4B 2.2(5) . . . . ?
Co1 N1B C5B C4B -172.1(3) . . . . ?
C3B C4B C5B N1B -0.3(6) . . . . ?
N3A N2A C6A C1A -174.6(3) . . . . ?
Co1 N2A C6A C1A -3.9(4) . . . . ?
N1A C1A C6A N2A 2.6(5) . . . . ?
C2A C1A C6A N2A -179.4(4) . . . . ?
N3B N2B C6B C1B 179.6(3) . . . . ?
Co1 N2B C6B C1B -4.1(4) . . . . ?
N1B C1B C6B N2B 5.7(4) . . . . ?
C2B C1B C6B N2B -172.5(3) . . . . ?
C9A N4A C7A N3A -177.1(3) . . . . ?
Co1 N4A C7A N3A -7.4(4) . . . . ?
C9A N4A C7A Se1A -2.1(3) . . . . ?
Co1 N4A C7A Se1A 167.59(14) . . . . ?
N2A N3A C7A N4A 3.1(4) . . . . ?
N2A N3A C7A Se1A -171.5(2) . . . . ?
C8A Se1A C7A N4A 1.6(3) . . . . ?
C8A Se1A C7A N3A 176.7(3) . . . . ?
C9B N4B C7B N3B 173.9(3) . . . . ?
Co1 N4B C7B N3B 2.1(4) . . . . ?
C9B N4B C7B Se1B -1.4(3) . . . . ?
Co1 N4B C7B Se1B -173.21(13) . . . . ?
N2B N3B C7B N4B -6.3(4) . . . . ?
N2B N3B C7B Se1B 168.6(2) . . . . ?
C8B Se1B C7B N4B 1.2(2) . . . . ?
C8B Se1B C7B N3B -174.2(3) . . . . ?
C7A Se1A C8A C9A -0.7(3) . . . . ?
C7B Se1B C8B C9B -0.8(3) . . . . ?
Se1A C8A C9A N4A -0.3(4) . . . . ?
Se1A C8A C9A C10A 178.2(3) . . . . ?
C7A N4A C9A C8A 1.6(4) . . . . ?
Co1 N4A C9A C8A -164.2(3) . . . . ?
C7A N4A C9A C10A -176.9(3) . . . . ?
Co1 N4A C9A C10A 17.3(5) . . . . ?
Se1B C8B C9B N4B 0.2(4) . . . . ?
Se1B C8B C9B C10B -179.8(2) . . . . ?
C7B N4B C9B C8B 0.8(4) . . . . ?
Co1 N4B C9B C8B 169.4(3) . . . . ?
C7B N4B C9B C10B -179.2(3) . . . . ?
Co1 N4B C9B C10B -10.6(5) . . . . ?
C8A C9A C10A C15A 80.1(5) . . . . ?
N4A C9A C10A C15A -101.6(4) . . . . ?
C8A C9A C10A C11A -100.1(4) . . . . ?
N4A C9A C10A C11A 78.3(4) . . . . ?
C8B C9B C10B C15B -71.4(5) . . . . ?
N4B C9B C10B C15B 108.6(4) . . . . ?
C8B C9B C10B C11B 104.9(4) . . . . ?
N4B C9B C10B C11B -75.1(4) . . . . ?
C15A C10A C11A C12A 0.0(5) . . . . ?
C9A C10A C11A C12A -179.8(3) . . . . ?
C15B C10B C11B C12B -0.5(5) . . . . ?
C9B C10B C11B C12B -176.9(3) . . . . ?
C10A C11A C12A C13A 0.4(6) . . . . ?
C10B C11B C12B C13B 0.4(5) . . . . ?
C16A O1A C13A C14A 3.8(6) . . . . ?
C16A O1A C13A C12A -176.9(4) . . . . ?
C11A C12A C13A O1A -180.0(3) . . . . ?
C11A C12A C13A C14A -0.7(6) . . . . ?
C11B C12B C13B O1B 179.7(3) . . . . ?
C11B C12B C13B C14B -0.1(5) . . . . ?
C16B O1B C13B C12B -172.5(4) . . . . ?
C16B O1B C13B C14B 7.3(5) . . . . ?
O1A C13A C14A C15A 179.9(4) . . . . ?
C12A C13A C14A C15A 0.7(6) . . . . ?
C12B C13B C14B C15B -0.2(6) . . . . ?
O1B C13B C14B C15B -179.9(3) . . . . ?
C13A C14A C15A C10A -0.3(6) . . . . ?
C11A C10A C15A C14A 0.0(6) . . . . ?
C9A C10A C15A C14A 179.8(3) . . . . ?
C13B C14B C15B C10B 0.0(6) . . . . ?
C11B C10B C15B C14B 0.3(6) . . . . ?
C9B C10B C15B C14B 176.8(3) . . . . ?

#----------------------------------------------------------------------------#
#                   REFLECTION DATA AND REFINEMENT INSTRUCTIONS              #
#----------------------------------------------------------------------------#
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

####################################################################### 
# 
# 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_1-Se
_database_code_depnum_ccdc_archive 'CCDC 1523112'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
#----------------------------------------------------------------------------# 
# data_ame168_1845_smart_a
#----------------------------------------------------------------------------#

_audit_creation_date             2016-06-15T10:58:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Bis(1-(4-phenyl-1,3-selenazol-2-yl)-2-(pyridin-2-ylmethylene)hydrazin-1-ide- Cobalt(III) tetrafluoridoborate'
_chemical_formula_moiety         'C30 H22 Co N8 Se2 1+, B F4 1-'
_chemical_formula_sum            'C30 H22 B Co F4 N8 Se2'
_chemical_formula_weight         798.21
_chemical_melting_point          'not measured'
_chemical_compound_source        synthetic

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.7293(5)
_cell_length_b                   19.7293(5)
_cell_length_c                   30.5890(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11906.6(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2734
_cell_measurement_theta_min      3.024
_cell_measurement_theta_max      23.725
_cell_oxdiff_length_a            19.7179(11)
_cell_oxdiff_length_b            19.7204(15)
_cell_oxdiff_length_c            30.621(2)
_cell_oxdiff_angle_alpha         89.919(6)
_cell_oxdiff_angle_beta          89.964(5)
_cell_oxdiff_angle_gamma         90.098(5)
_cell_oxdiff_volume              11907.0(10)
_cell_oxdiff_measurement_reflns_used 2734

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2994
_exptl_crystal_size_mid          0.0765
_exptl_crystal_size_min          0.0603
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             6304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0383
1 0 0 0.0383
0 -1 0 0.0301
0 1 0 0.0301
0 0 1 0.1496
0 0 -1 0.1496
1 0 -1 0.0968


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.085
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.83

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'Enhance (Mo) (Oxford Diffraction)'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.328
_diffrn_orient_matrix_ub_11      0.0094761
_diffrn_orient_matrix_ub_12      0.0320214
_diffrn_orient_matrix_ub_13      -0.0086633
_diffrn_orient_matrix_ub_21      -0.0343721
_diffrn_orient_matrix_ub_22      0.0066867
_diffrn_orient_matrix_ub_23      -0.0052664
_diffrn_orient_matrix_ub_31      -0.0047734
_diffrn_orient_matrix_ub_32      0.0149525
_diffrn_orient_matrix_ub_33      0.0208282
_diffrn_measurement_details      
;
  1 omega  -35.00   -9.00   1.0000  130.0000
        omega____ theta____ kappa____ phi______ frames
    -      -18.2298  -57.0000 -180.0000 26
  2 omega   36.00   95.00   1.0000  130.0000
        omega____ theta____ kappa____ phi______ frames
    -       18.8548 -178.0000 -150.0000 59
  3 omega   44.00   76.00   1.0000  130.0000
        omega____ theta____ kappa____ phi______ frames
    -       18.8548  178.0000  150.0000 32
  4 omega  -11.00   22.00   1.0000  130.0000
        omega____ theta____ kappa____ phi______ frames
    -       18.8548   77.0000  -30.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_number            17246
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         29.055
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.86
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.86
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.86
_reflns_Friedel_coverage         0
_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_number_total             6849
_reflns_number_gt                3835
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_shelx_SHELXL_version_number     2014/7
_computing_molecular_graphics    'Mercury CSD (Macrae et al., 2008)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+12.9360P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6849
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.114
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.74832(3) 0.48323(3) 0.60304(2) 0.03328(16) Uani 1 1 d . . . . .
F1 F 0.37022(19) 0.3848(3) 0.76328(13) 0.1244(17) Uani 1 1 d . . . . .
B1 B 0.4385(4) 0.3844(5) 0.7673(3) 0.074(2) Uani 1 1 d . . . . .
F2 F 0.4630(2) 0.4491(2) 0.75930(15) 0.1195(15) Uani 1 1 d . . . . .
F3 F 0.4638(3) 0.3489(3) 0.7341(2) 0.181(3) Uani 1 1 d . . . . .
F4 F 0.4573(2) 0.3613(3) 0.80549(16) 0.167(2) Uani 1 1 d . . . . .
Se1A Se 0.62951(3) 0.44215(3) 0.48143(2) 0.05578(18) Uani 1 1 d . . . . .
N1A N 0.79919(18) 0.55212(18) 0.63454(11) 0.0374(9) Uani 1 1 d . . . . .
C1A C 0.8018(2) 0.6121(2) 0.61231(15) 0.0410(12) Uani 1 1 d . . . . .
C2A C 0.8365(3) 0.6672(3) 0.62858(17) 0.0538(14) Uani 1 1 d . . . . .
H2A H 0.8375 0.7078 0.6132 0.065 Uiso 1 1 calc R U . . .
C1B C 0.8581(2) 0.3961(2) 0.59757(15) 0.0390(11) Uani 1 1 d . . . . .
Se1B Se 0.60293(3) 0.44925(3) 0.71351(2) 0.05238(17) Uani 1 1 d . . . . .
N1B N 0.83083(17) 0.44986(19) 0.57514(12) 0.0377(9) Uani 1 1 d . . . . .
C3A C 0.8700(3) 0.6609(3) 0.66825(18) 0.0611(15) Uani 1 1 d . . . . .
H3A H 0.8942 0.6974 0.6795 0.073 Uiso 1 1 calc R U . . .
N3A N 0.70698(19) 0.5418(2) 0.52364(11) 0.0413(10) Uani 1 1 d . . . . .
N2A N 0.73771(18) 0.55430(19) 0.56234(11) 0.0355(9) Uani 1 1 d . . . . .
C2B C 0.9152(2) 0.3639(3) 0.58232(17) 0.0521(13) Uani 1 1 d . . . . .
H2B H 0.9336 0.3278 0.5979 0.063 Uiso 1 1 calc R U . . .
C10A C 0.6573(2) 0.3250(2) 0.59230(15) 0.0408(12) Uani 1 1 d . . . . .
C4A C 0.8674(3) 0.6014(3) 0.69069(16) 0.0533(14) Uani 1 1 d . . . . .
H4A H 0.8893 0.597 0.7174 0.064 Uiso 1 1 calc R U . . .
N4A N 0.69245(17) 0.43628(19) 0.55970(11) 0.0356(9) Uani 1 1 d . . . . .
C3B C 0.9454(3) 0.3850(3) 0.54405(17) 0.0602(15) Uani 1 1 d . . . . .
H3B H 0.9834 0.3627 0.5332 0.072 Uiso 1 1 calc R U . . .
N3B N 0.72845(19) 0.40682(19) 0.67946(12) 0.0405(9) Uani 1 1 d . . . . .
N2B N 0.76811(18) 0.41449(18) 0.64358(11) 0.0343(9) Uani 1 1 d . . . . .
C15A C 0.6036(3) 0.3239(3) 0.62170(18) 0.0573(14) Uani 1 1 d . . . . .
H15 H 0.5679 0.3541 0.6181 0.069 Uiso 1 1 calc R U . . .
C5A C 0.8315(2) 0.5475(2) 0.67309(14) 0.0425(12) Uani 1 1 d . . . . .
H5A H 0.8298 0.5069 0.6884 0.051 Uiso 1 1 calc R U . . .
C10B C 0.5916(2) 0.5776(2) 0.60704(14) 0.0378(11) Uani 1 1 d . . . . .
C4B C 0.9182(2) 0.4401(3) 0.52188(16) 0.0540(14) Uani 1 1 d . . . . .
H4B H 0.9384 0.4561 0.4964 0.065 Uiso 1 1 calc R U . . .
N4B N 0.67035(18) 0.49368(19) 0.64175(11) 0.0362(9) Uani 1 1 d . . . . .
C14A C 0.6024(3) 0.2784(3) 0.65637(18) 0.0684(17) Uani 1 1 d . . . . .
H14 H 0.5659 0.2777 0.6756 0.082 Uiso 1 1 calc R U . . .
C6A C 0.7674(2) 0.6107(2) 0.57106(15) 0.0422(12) Uani 1 1 d . . . . .
H6A H 0.7667 0.6476 0.5521 0.051 Uiso 1 1 calc R U . . .
C5B C 0.8610(2) 0.4704(2) 0.53819(15) 0.0430(12) Uani 1 1 d . . . . .
H5B H 0.8423 0.5067 0.523 0.052 Uiso 1 1 calc R U . . .
C13A C 0.6553(4) 0.2350(3) 0.66174(19) 0.0699(18) Uani 1 1 d . . . . .
H13 H 0.6555 0.2047 0.685 0.084 Uiso 1 1 calc R U . . .
C7A C 0.6830(2) 0.4784(2) 0.52579(13) 0.0380(11) Uani 1 1 d . . . . .
C12B C 0.5862(3) 0.6911(3) 0.5781(2) 0.0640(16) Uani 1 1 d . . . . .
H12B H 0.5944 0.7372 0.5813 0.077 Uiso 1 1 calc R U . . .
C6B C 0.8222(2) 0.3790(2) 0.63674(15) 0.0431(12) Uani 1 1 d . . . . .
H6B H 0.8367 0.3452 0.6557 0.052 Uiso 1 1 calc R U . . .
C12A C 0.7085(3) 0.2359(3) 0.6327(2) 0.0629(16) Uani 1 1 d . . . . .
H12A H 0.7446 0.2062 0.6366 0.075 Uiso 1 1 calc R U . . .
C11B C 0.6060(3) 0.6464(3) 0.61082(18) 0.0566(14) Uani 1 1 d . . . . .
H11B H 0.629 0.6624 0.6353 0.068 Uiso 1 1 calc R U . . .
C8A C 0.6223(3) 0.3675(3) 0.51866(17) 0.0575(15) Uani 1 1 d . . . . .
H8A H 0.5974 0.3288 0.512 0.069 Uiso 1 1 calc R U . . .
C13B C 0.5546(3) 0.6676(3) 0.54144(19) 0.0608(15) Uani 1 1 d . . . . .
H13B H 0.5422 0.6978 0.5195 0.073 Uiso 1 1 calc R U . . .
C7B C 0.6766(2) 0.4492(2) 0.67505(14) 0.0404(11) Uani 1 1 d . . . . .
C9A C 0.6571(2) 0.3757(2) 0.55611(15) 0.0403(11) Uani 1 1 d . . . . .
C14B C 0.5412(2) 0.6005(3) 0.53680(17) 0.0548(14) Uani 1 1 d . . . . .
H14B H 0.5202 0.5847 0.5116 0.066 Uiso 1 1 calc R U . . .
C8B C 0.5672(2) 0.5148(3) 0.67578(16) 0.0534(14) Uani 1 1 d . . . . .
H8B H 0.5254 0.5355 0.6798 0.064 Uiso 1 1 calc R U . . .
C15B C 0.5588(2) 0.5555(3) 0.56982(16) 0.0481(13) Uani 1 1 d . . . . .
H15B H 0.5483 0.5098 0.5668 0.058 Uiso 1 1 calc R U . . .
C9B C 0.6090(2) 0.5288(2) 0.64200(14) 0.0401(12) Uani 1 1 d . . . . .
C11A C 0.7092(3) 0.2798(3) 0.59827(17) 0.0514(13) Uani 1 1 d . . . . .
H11A H 0.7452 0.2791 0.5787 0.062 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2B 1.879(3) . ?
Co1 N2A 1.887(4) . ?
Co1 N1A 1.945(4) . ?
Co1 N4B 1.952(3) . ?
Co1 N1B 1.952(4) . ?
Co1 N4A 1.957(3) . ?
F1 B1 1.352(8) . ?
B1 F4 1.308(8) . ?
B1 F3 1.331(9) . ?
B1 F2 1.386(9) . ?
Se1A C7A 1.862(4) . ?
Se1A C8A 1.867(5) . ?
N1A C5A 1.344(5) . ?
N1A C1A 1.366(5) . ?
C1A C2A 1.377(6) . ?
C1A C6A 1.432(6) . ?
C2A C3A 1.387(7) . ?
C2A H2A 0.93 . ?
C1B N1B 1.374(5) . ?
C1B C2B 1.374(6) . ?
C1B C6B 1.432(6) . ?
Se1B C7B 1.870(5) . ?
Se1B C8B 1.872(5) . ?
N1B C5B 1.340(5) . ?
C3A C4A 1.361(7) . ?
C3A H3A 0.93 . ?
N3A C7A 1.339(6) . ?
N3A N2A 1.353(5) . ?
N2A C6A 1.286(5) . ?
C2B C3B 1.378(7) . ?
C2B H2B 0.93 . ?
C10A C11A 1.369(6) . ?
C10A C15A 1.390(6) . ?
C10A C9A 1.493(6) . ?
C4A C5A 1.386(6) . ?
C4A H4A 0.93 . ?
N4A C7A 1.342(5) . ?
N4A C9A 1.388(5) . ?
C3B C4B 1.388(7) . ?
C3B H3B 0.93 . ?
N3B C7B 1.328(6) . ?
N3B N2B 1.356(5) . ?
N2B C6B 1.294(5) . ?
C15A C14A 1.389(7) . ?
C15A H15 0.93 . ?
C5A H5A 0.93 . ?
C10B C15B 1.381(6) . ?
C10B C11B 1.390(6) . ?
C10B C9B 1.480(6) . ?
C4B C5B 1.371(6) . ?
C4B H4B 0.93 . ?
N4B C7B 1.351(5) . ?
N4B C9B 1.394(6) . ?
C14A C13A 1.361(8) . ?
C14A H14 0.93 . ?
C6A H6A 0.93 . ?
C5B H5B 0.93 . ?
C13A C12A 1.375(8) . ?
C13A H13 0.93 . ?
C12B C13B 1.365(7) . ?
C12B C11B 1.390(7) . ?
C12B H12B 0.93 . ?
C6B H6B 0.93 . ?
C12A C11A 1.364(7) . ?
C12A H12A 0.93 . ?
C11B H11B 0.93 . ?
C8A C9A 1.345(6) . ?
C8A H8A 0.93 . ?
C13B C14B 1.357(7) . ?
C13B H13B 0.93 . ?
C14B C15B 1.390(6) . ?
C14B H14B 0.93 . ?
C8B C9B 1.350(6) . ?
C8B H8B 0.93 . ?
C15B H15B 0.93 . ?
C11A H11A 0.93 . ?

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
N2B Co1 N2A 174.32(16) . . ?
N2B Co1 N1A 94.03(15) . . ?
N2A Co1 N1A 82.22(16) . . ?
N2B Co1 N4B 80.77(15) . . ?
N2A Co1 N4B 103.55(15) . . ?
N1A Co1 N4B 91.86(15) . . ?
N2B Co1 N1B 82.64(16) . . ?
N2A Co1 N1B 93.13(15) . . ?
N1A Co1 N1B 91.26(15) . . ?
N4B Co1 N1B 163.29(15) . . ?
N2B Co1 N4A 102.86(15) . . ?
N2A Co1 N4A 80.92(16) . . ?
N1A Co1 N4A 163.11(15) . . ?
N4B Co1 N4A 90.97(15) . . ?
N1B Co1 N4A 90.79(14) . . ?
F4 B1 F3 113.1(8) . . ?
F4 B1 F1 111.5(6) . . ?
F3 B1 F1 107.9(7) . . ?
F4 B1 F2 112.3(7) . . ?
F3 B1 F2 102.6(6) . . ?
F1 B1 F2 109.0(7) . . ?
C7A Se1A C8A 84.4(2) . . ?
C5A N1A C1A 118.5(4) . . ?
C5A N1A Co1 129.2(3) . . ?
C1A N1A Co1 112.2(3) . . ?
N1A C1A C2A 121.5(4) . . ?
N1A C1A C6A 113.8(4) . . ?
C2A C1A C6A 124.7(5) . . ?
C1A C2A C3A 118.9(5) . . ?
C1A C2A H2A 120.6 . . ?
C3A C2A H2A 120.6 . . ?
N1B C1B C2B 120.5(4) . . ?
N1B C1B C6B 113.9(4) . . ?
C2B C1B C6B 125.5(5) . . ?
C7B Se1B C8B 84.5(2) . . ?
C5B N1B C1B 118.7(4) . . ?
C5B N1B Co1 129.6(3) . . ?
C1B N1B Co1 111.7(3) . . ?
C4A C3A C2A 120.0(5) . . ?
C4A C3A H3A 120 . . ?
C2A C3A H3A 120 . . ?
C7A N3A N2A 106.6(3) . . ?
C6A N2A N3A 122.9(4) . . ?
C6A N2A Co1 117.1(3) . . ?
N3A N2A Co1 119.5(3) . . ?
C1B C2B C3B 120.2(5) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C11A C10A C15A 118.2(5) . . ?
C11A C10A C9A 122.5(5) . . ?
C15A C10A C9A 119.2(4) . . ?
C3A C4A C5A 119.0(5) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C7A N4A C9A 113.7(4) . . ?
C7A N4A Co1 108.0(3) . . ?
C9A N4A Co1 138.1(3) . . ?
C2B C3B C4B 119.0(5) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B H3B 120.5 . . ?
C7B N3B N2B 107.0(3) . . ?
C6B N2B N3B 123.1(4) . . ?
C6B N2B Co1 117.1(3) . . ?
N3B N2B Co1 119.7(3) . . ?
C14A C15A C10A 121.2(5) . . ?
C14A C15A H15 119.4 . . ?
C10A C15A H15 119.4 . . ?
N1A C5A C4A 122.1(5) . . ?
N1A C5A H5A 119 . . ?
C4A C5A H5A 119 . . ?
C15B C10B C11B 118.2(5) . . ?
C15B C10B C9B 119.9(4) . . ?
C11B C10B C9B 121.9(4) . . ?
C5B C4B C3B 118.8(5) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C7B N4B C9B 113.4(4) . . ?
C7B N4B Co1 108.5(3) . . ?
C9B N4B Co1 137.7(3) . . ?
C13A C14A C15A 119.0(6) . . ?
C13A C14A H14 120.5 . . ?
C15A C14A H14 120.5 . . ?
N2A C6A C1A 114.5(4) . . ?
N2A C6A H6A 122.7 . . ?
C1A C6A H6A 122.7 . . ?
N1B C5B C4B 122.7(5) . . ?
N1B C5B H5B 118.6 . . ?
C4B C5B H5B 118.6 . . ?
C14A C13A C12A 120.0(6) . . ?
C14A C13A H13 120 . . ?
C12A C13A H13 120 . . ?
N3A C7A N4A 124.6(4) . . ?
N3A C7A Se1A 121.6(3) . . ?
N4A C7A Se1A 113.8(3) . . ?
C13B C12B C11B 120.3(5) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
N2B C6B C1B 114.6(4) . . ?
N2B C6B H6B 122.7 . . ?
C1B C6B H6B 122.7 . . ?
C11A C12A C13A 121.0(5) . . ?
C11A C12A H12A 119.5 . . ?
C13A C12A H12A 119.5 . . ?
C12B C11B C10B 120.1(5) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C9A C8A Se1A 112.7(4) . . ?
C9A C8A H8A 123.7 . . ?
Se1A C8A H8A 123.7 . . ?
C14B C13B C12B 120.4(5) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
N3B C7B N4B 123.8(4) . . ?
N3B C7B Se1B 122.4(3) . . ?
N4B C7B Se1B 113.8(3) . . ?
C8A C9A N4A 115.3(4) . . ?
C8A C9A C10A 123.5(4) . . ?
N4A C9A C10A 121.1(4) . . ?
C13B C14B C15B 119.9(5) . . ?
C13B C14B H14B 120.1 . . ?
C15B C14B H14B 120.1 . . ?
C9B C8B Se1B 112.5(4) . . ?
C9B C8B H8B 123.7 . . ?
Se1B C8B H8B 123.7 . . ?
C10B C15B C14B 121.0(5) . . ?
C10B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C8B C9B N4B 115.7(4) . . ?
C8B C9B C10B 123.0(4) . . ?
N4B C9B C10B 121.4(4) . . ?
C12A C11A C10A 120.6(5) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?

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
C5A N1A C1A C2A 0.0(7) . . . . ?
Co1 N1A C1A C2A -178.7(4) . . . . ?
C5A N1A C1A C6A 178.1(4) . . . . ?
Co1 N1A C1A C6A -0.6(5) . . . . ?
N1A C1A C2A C3A 0.6(8) . . . . ?
C6A C1A C2A C3A -177.3(5) . . . . ?
C2B C1B N1B C5B -0.1(6) . . . . ?
C6B C1B N1B C5B 179.4(4) . . . . ?
C2B C1B N1B Co1 177.9(4) . . . . ?
C6B C1B N1B Co1 -2.7(5) . . . . ?
C1A C2A C3A C4A -0.9(8) . . . . ?
C7A N3A N2A C6A 178.8(4) . . . . ?
C7A N3A N2A Co1 7.1(4) . . . . ?
N1A Co1 N2A C6A 2.3(3) . . . . ?
N4B Co1 N2A C6A 92.3(3) . . . . ?
N1B Co1 N2A C6A -88.5(3) . . . . ?
N4A Co1 N2A C6A -178.8(3) . . . . ?
N1A Co1 N2A N3A 174.4(3) . . . . ?
N4B Co1 N2A N3A -95.5(3) . . . . ?
N1B Co1 N2A N3A 83.6(3) . . . . ?
N4A Co1 N2A N3A -6.7(3) . . . . ?
N1B C1B C2B C3B -0.6(7) . . . . ?
C6B C1B C2B C3B -180.0(5) . . . . ?
C2A C3A C4A C5A 0.7(8) . . . . ?
C1B C2B C3B C4B 1.6(8) . . . . ?
C7B N3B N2B C6B -177.8(4) . . . . ?
C7B N3B N2B Co1 6.4(5) . . . . ?
N1A Co1 N2B C6B -90.0(3) . . . . ?
N4B Co1 N2B C6B 178.8(4) . . . . ?
N1B Co1 N2B C6B 0.7(3) . . . . ?
N4A Co1 N2B C6B 89.9(4) . . . . ?
N1A Co1 N2B N3B 86.0(3) . . . . ?
N4B Co1 N2B N3B -5.2(3) . . . . ?
N1B Co1 N2B N3B 176.8(3) . . . . ?
N4A Co1 N2B N3B -94.1(3) . . . . ?
C11A C10A C15A C14A 0.2(8) . . . . ?
C9A C10A C15A C14A -178.7(5) . . . . ?
C1A N1A C5A C4A -0.3(6) . . . . ?
Co1 N1A C5A C4A 178.2(3) . . . . ?
C3A C4A C5A N1A 0.0(7) . . . . ?
C2B C3B C4B C5B -1.9(8) . . . . ?
C10A C15A C14A C13A 0.9(8) . . . . ?
N3A N2A C6A C1A -175.1(4) . . . . ?
Co1 N2A C6A C1A -3.2(5) . . . . ?
N1A C1A C6A N2A 2.5(6) . . . . ?
C2A C1A C6A N2A -179.5(5) . . . . ?
C1B N1B C5B C4B -0.3(7) . . . . ?
Co1 N1B C5B C4B -177.8(4) . . . . ?
C3B C4B C5B N1B 1.3(8) . . . . ?
C15A C14A C13A C12A -0.9(9) . . . . ?
N2A N3A C7A N4A -3.3(6) . . . . ?
N2A N3A C7A Se1A 174.2(3) . . . . ?
C9A N4A C7A N3A 173.9(4) . . . . ?
Co1 N4A C7A N3A -1.6(5) . . . . ?
C9A N4A C7A Se1A -3.7(5) . . . . ?
Co1 N4A C7A Se1A -179.21(19) . . . . ?
C8A Se1A C7A N3A -175.4(4) . . . . ?
C8A Se1A C7A N4A 2.4(3) . . . . ?
N3B N2B C6B C1B -178.3(4) . . . . ?
Co1 N2B C6B C1B -2.4(5) . . . . ?
N1B C1B C6B N2B 3.4(6) . . . . ?
C2B C1B C6B N2B -177.2(5) . . . . ?
C14A C13A C12A C11A -0.2(9) . . . . ?
C13B C12B C11B C10B -2.3(8) . . . . ?
C15B C10B C11B C12B 1.4(7) . . . . ?
C9B C10B C11B C12B -177.1(5) . . . . ?
C7A Se1A C8A C9A -0.5(4) . . . . ?
C11B C12B C13B C14B 1.2(8) . . . . ?
N2B N3B C7B N4B -4.3(6) . . . . ?
N2B N3B C7B Se1B 172.6(3) . . . . ?
C9B N4B C7B N3B 174.9(4) . . . . ?
Co1 N4B C7B N3B 0.6(5) . . . . ?
C9B N4B C7B Se1B -2.3(5) . . . . ?
Co1 N4B C7B Se1B -176.61(19) . . . . ?
C8B Se1B C7B N3B -175.9(4) . . . . ?
C8B Se1B C7B N4B 1.3(4) . . . . ?
Se1A C8A C9A N4A -1.5(6) . . . . ?
Se1A C8A C9A C10A 177.3(4) . . . . ?
C7A N4A C9A C8A 3.4(6) . . . . ?
Co1 N4A C9A C8A 177.0(4) . . . . ?
C7A N4A C9A C10A -175.3(4) . . . . ?
Co1 N4A C9A C10A -1.8(7) . . . . ?
C11A C10A C9A C8A 99.7(6) . . . . ?
C15A C10A C9A C8A -81.5(6) . . . . ?
C11A C10A C9A N4A -81.7(6) . . . . ?
C15A C10A C9A N4A 97.2(5) . . . . ?
C12B C13B C14B C15B 0.9(8) . . . . ?
C7B Se1B C8B C9B -0.1(4) . . . . ?
C11B C10B C15B C14B 0.6(7) . . . . ?
C9B C10B C15B C14B 179.2(4) . . . . ?
C13B C14B C15B C10B -1.8(7) . . . . ?
Se1B C8B C9B N4B -1.2(6) . . . . ?
Se1B C8B C9B C10B 178.4(4) . . . . ?
C7B N4B C9B C8B 2.3(6) . . . . ?
Co1 N4B C9B C8B 174.3(4) . . . . ?
C7B N4B C9B C10B -177.3(4) . . . . ?
Co1 N4B C9B C10B -5.3(7) . . . . ?
C15B C10B C9B C8B -90.7(6) . . . . ?
C11B C10B C9B C8B 87.8(6) . . . . ?
C15B C10B C9B N4B 88.9(6) . . . . ?
C11B C10B C9B N4B -92.6(6) . . . . ?
C13A C12A C11A C10A 1.3(8) . . . . ?
C15A C10A C11A C12A -1.3(7) . . . . ?
C9A C10A C11A C12A 177.6(4) . . . . ?

#----------------------------------------------------------------------------#
#                   REFLECTION DATA AND REFINEMENT INSTRUCTIONS              #
#----------------------------------------------------------------------------#
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

####################################################################### 
# 
# 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_2-S
_database_code_depnum_ccdc_archive 'CCDC 1523113'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
#----------------------------------------------------------------------------#
# data_NS3-CO-BF4-2_1842
#----------------------------------------------------------------------------#

# start Validation Reply Form
_vrf_PLAT987_2-S                 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN Refinement was performed.
;
# end Validation Reply Form

_audit_creation_date             2016-10-06T15:20:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Bis(1-(4-(4-methoxyphenyl)thiazol-2-yl)-2-(pyridin-2-ylmethylene)hydrazin- 1-ide-cobalt(III) tetrafluoridoborate'
_chemical_formula_moiety         'C32 H26 Co N8 O2 S2 1+, B F4 1-'
_chemical_formula_sum            'C32 H26 B Co F4 N8 O2 S2'
_chemical_formula_weight         764.47
_chemical_melting_point          'not measured'
_chemical_compound_source        synthetic
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_symmetry_space_group_name_Hall  "P 31 2"'"
_symmetry_Int_Tables_number      152
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z-2/3'
'-x+y, -x, z-1/3'
'x-y, -y, -z-1/3'
'-x, -x+y, -z-2/3'
'y, x, -z'

_cell_length_a                   9.2130(2)
_cell_length_b                   9.2130(2)
_cell_length_c                   33.5153(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2463.63(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7702
_cell_measurement_theta_min      2.824
_cell_measurement_theta_max      28.007
_cell_oxdiff_length_a            9.2112(4)
_cell_oxdiff_length_b            9.2115(3)
_cell_oxdiff_length_c            33.5224(11)
_cell_oxdiff_angle_alpha         90.000(3)
_cell_oxdiff_angle_beta          89.998(3)
_cell_oxdiff_angle_gamma         119.985(4)
_cell_oxdiff_volume              2463.63(16)
_cell_oxdiff_measurement_reflns_used 7699

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.119
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1170

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95322
_exptl_absorpt_correction_T_max  1
_oxdiff_exptl_absorpt_empirical_full_min 0.95
_oxdiff_exptl_absorpt_empirical_full_max 1.068
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.328
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0361612
_diffrn_orient_matrix_ub_12      -0.0204752
_diffrn_orient_matrix_ub_13      -0.0193173
_diffrn_orient_matrix_ub_21      0.0590851
_diffrn_orient_matrix_ub_22      -0.0240513
_diffrn_orient_matrix_ub_23      -0.0057618
_diffrn_orient_matrix_ub_31      -0.0557241
_diffrn_orient_matrix_ub_32      -0.0830997
_diffrn_orient_matrix_ub_33      0.0064273
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  10.00   1.00   40.00    --  -18.39 -99.00  60.00   29
  2  ω    -53.00  45.00   1.00   40.00    --   19.01 -37.00 -90.00   98
  3  ω     18.00  59.00   1.00   40.00    --   19.01 -99.00-180.00   41
  4  ω     36.00  61.00   1.00   40.00    --   19.01 178.00 -60.00   25
  5  ω     -7.00  85.00   1.00   40.00    --   19.01  37.00  90.00   92
  6  ω    -21.00  40.00   1.00   40.00    --   19.01 -57.00 120.00   61
  7  ω    -11.00  30.00   1.00   40.00    --   19.01  77.00 -60.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_number            19412
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.553
_diffrn_reflns_theta_max         29.032
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.961
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_coverage         0.713
_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_number_total             4013
_reflns_number_gt                3864
_reflns_odcompleteness_completeness 99.8
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_shelx_SHELXL_version_number     2014/7
_computing_molecular_graphics    'Mercury CSD (Macrae et al., 2008)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
'Refined as a 4-component inversion twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1160P)²+0.2809P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4013
_refine_ls_number_parameters     232
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as a 4-component inversion twin:
 TWIN -1 0 0 0 -1 0 0 0 1 -4
 BASF   0.53672   0.44223   0.01664

 0.53672     0.03062     0.000   BASF  1 
 0.44223     0.03218     0.000   BASF  2 
 0.01664     0.03056     0.000   BASF  3

 The total amount of rotated-and-inverted structure, x-, is deduced by 
 summing the volume fractions corresponding to twin laws of determinant -1,
 (BASF 2 + BASF 3) which is the equivalent of the Flack x parameter for 
 multiply twinned crystals. 
 (Flack and Bernardinelli, Acta Cryst. (1999). A55, 908--915)
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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_
_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 0.14757(12) 0.6667 0.0300(2) Uani 1 2 d S T P . .
C1 C -0.0284(10) 0.3026(9) 0.73413(19) 0.0390(14) Uani 1 1 d . . . . .
S1 S -0.4249(3) -0.3246(3) 0.63306(8) 0.0646(7) Uani 1 1 d . . . . .
C2 C 0.0084(11) 0.4125(11) 0.7660(2) 0.0512(17) Uani 1 1 d . . . . .
H2 H -0.0687 0.3912 0.7862 0.061 Uiso 1 1 calc R U . . .
O1 O 0.4824(9) 0.0077(13) 0.5298(2) 0.079(2) Uani 1 1 d . . . . .
N1 N 0.0793(8) 0.3331(7) 0.70437(15) 0.0372(11) Uani 1 1 d . . . . .
N2 N -0.1912(6) 0.0597(7) 0.69961(14) 0.0323(10) Uani 1 1 d . . . . .
N3 N -0.3282(7) -0.0877(8) 0.68905(17) 0.0404(12) Uani 1 1 d . . . . .
C3 C 0.1684(13) 0.5578(12) 0.7661(2) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.1996 0.6327 0.7873 0.077 Uiso 1 1 calc R U . . .
N4 N -0.1349(7) -0.0671(7) 0.64003(16) 0.0355(11) Uani 1 1 d . . . . .
C4 C 0.2768(12) 0.5893(11) 0.7357(3) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.38 0.6877 0.7351 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2307(9) 0.4714(9) 0.7053(2) 0.0440(14) Uani 1 1 d . . . . .
H5 H 0.307 0.4891 0.6851 0.053 Uiso 1 1 calc R U . . .
C6 C -0.1868(9) 0.1467(9) 0.73066(19) 0.0407(14) Uani 1 1 d . . . . .
H6 H -0.275 0.113 0.7486 0.049 Uiso 1 1 calc R U . . .
C7 C -0.2877(7) -0.1445(7) 0.6573(2) 0.0396(12) Uani 1 1 d . . . . .
C8 C -0.2684(12) -0.2916(12) 0.5997(3) 0.068(3) Uani 1 1 d . . . . .
H8 H -0.2849 -0.3607 0.5779 0.081 Uiso 1 1 calc R U . . .
C9 C -0.1219(8) -0.1574(8) 0.60840(18) 0.0416(14) Uani 1 1 d . . . . .
C16 C 0.568(2) -0.071(2) 0.5398(4) 0.095(4) Uani 1 1 d . . . . .
H16A H 0.4913 -0.1826 0.5488 0.114 Uiso 1 1 calc R U . . .
H16B H 0.6462 -0.01 0.5608 0.114 Uiso 1 1 calc R U . . .
H16C H 0.6283 -0.076 0.5169 0.114 Uiso 1 1 calc R U . . .
C15 C 0.1460(13) -0.1568(12) 0.6036(3) 0.0571(18) Uani 1 1 d . . . . .
H15 H 0.1149 -0.2211 0.6267 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2947(12) -0.1190(13) 0.5860(2) 0.0597(19) Uani 1 1 d . . . . .
H14 H 0.3664 -0.1506 0.5977 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3355(11) -0.0311(13) 0.5500(2) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.2347(13) 0.0224(17) 0.5346(2) 0.071(3) Uani 1 1 d . . . . .
H12 H 0.2663 0.086 0.5114 0.085 Uiso 1 1 calc R U . . .
C11 C 0.0862(10) -0.0163(14) 0.5529(2) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.016 0.0171 0.5412 0.068 Uiso 1 1 calc R U . . .
C10 C 0.0393(8) -0.1051(9) 0.5889(2) 0.0423(13) Uani 1 1 d . . . . .
F1 F 0.6311(18) 0.540(2) 0.5168(4) 0.303(10) Uani 1 1 d D U . . .
F2 F 0.3973(14) 0.4801(15) 0.5251(3) 0.176(6) Uani 1 1 d D U . . .
B1 B 0.5001(12) 0.5001(12) 0.5 0.070(4) Uani 1 2 d DS TU P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.885(5) 5_557 ?
Co1 N2 1.885(4) . ?
Co1 N4 1.949(6) 5_557 ?
Co1 N4 1.949(6) . ?
Co1 N1 1.950(5) . ?
Co1 N1 1.950(5) 5_557 ?
C1 N1 1.334(9) . ?
C1 C2 1.391(10) . ?
C1 C6 1.452(11) . ?
S1 C7 1.707(6) . ?
S1 C8 1.727(11) . ?
C2 C3 1.411(13) . ?
C2 H2 0.93 . ?
O1 C16 1.355(15) . ?
O1 C13 1.390(9) . ?
N1 C5 1.339(9) . ?
N2 C6 1.302(9) . ?
N2 N3 1.359(8) . ?
N3 C7 1.319(9) . ?
C3 C4 1.353(13) . ?
C3 H3 0.93 . ?
N4 C7 1.350(7) . ?
N4 C9 1.389(8) . ?
C4 C5 1.392(10) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C8 C9 1.329(11) . ?
C8 H8 0.93 . ?
C9 C10 1.466(9) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C15 C14 1.367(13) . ?
C15 C10 1.380(11) . ?
C15 H15 0.93 . ?
C14 C13 1.397(13) . ?
C14 H14 0.93 . ?
C13 C12 1.352(13) . ?
C12 C11 1.374(11) . ?
C12 H12 0.93 . ?
C11 C10 1.398(11) . ?
C11 H11 0.93 . ?
F1 B1 1.211(9) . ?
F2 B1 1.211(8) . ?
B1 F2 1.211(9) 6_556 ?
B1 F1 1.211(9) 6_556 ?

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 175.6(4) 5_557 . ?
N2 Co1 N4 81.2(2) 5_557 5_557 ?
N2 Co1 N4 101.8(2) . 5_557 ?
N2 Co1 N4 101.8(2) 5_557 . ?
N2 Co1 N4 81.2(2) . . ?
N4 Co1 N4 91.8(3) 5_557 . ?
N2 Co1 N1 95.2(2) 5_557 . ?
N2 Co1 N1 81.8(2) . . ?
N4 Co1 N1 90.2(2) 5_557 . ?
N4 Co1 N1 162.9(2) . . ?
N2 Co1 N1 81.8(2) 5_557 5_557 ?
N2 Co1 N1 95.2(2) . 5_557 ?
N4 Co1 N1 162.9(2) 5_557 5_557 ?
N4 Co1 N1 90.2(2) . 5_557 ?
N1 Co1 N1 92.9(3) . 5_557 ?
N1 C1 C2 122.3(7) . . ?
N1 C1 C6 115.0(6) . . ?
C2 C1 C6 122.7(7) . . ?
C7 S1 C8 89.4(4) . . ?
C1 C2 C3 116.9(7) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C16 O1 C13 119.8(9) . . ?
C1 N1 C5 119.6(6) . . ?
C1 N1 Co1 112.8(5) . . ?
C5 N1 Co1 127.2(5) . . ?
C6 N2 N3 123.4(5) . . ?
C6 N2 Co1 118.0(5) . . ?
N3 N2 Co1 118.5(4) . . ?
C7 N3 N2 107.5(5) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C7 N4 C9 113.0(6) . . ?
C7 N4 Co1 107.9(4) . . ?
C9 N4 Co1 139.0(5) . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 C1 112.3(6) . . ?
N2 C6 H6 123.9 . . ?
C1 C6 H6 123.9 . . ?
N3 C7 N4 124.3(5) . . ?
N3 C7 S1 123.4(5) . . ?
N4 C7 S1 112.2(5) . . ?
C9 C8 S1 113.0(7) . . ?
C9 C8 H8 123.5 . . ?
S1 C8 H8 123.5 . . ?
C8 C9 N4 111.9(7) . . ?
C8 C9 C10 126.7(7) . . ?
N4 C9 C10 121.4(6) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 C10 123.7(7) . . ?
C14 C15 H15 118.2 . . ?
C10 C15 H15 118.2 . . ?
C15 C14 C13 117.7(7) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C12 C13 O1 118.6(8) . . ?
C12 C13 C14 120.4(8) . . ?
O1 C13 C14 120.9(8) . . ?
C13 C12 C11 120.8(9) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C11 C10 120.9(8) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C15 C10 C11 116.4(7) . . ?
C15 C10 C9 120.5(7) . . ?
C11 C10 C9 122.9(7) . . ?
F2 B1 F2 124.3(13) 6_556 . ?
F2 B1 F1 107.5(8) 6_556 . ?
F2 B1 F1 107.9(8) . . ?
F2 B1 F1 107.9(8) 6_556 6_556 ?
F2 B1 F1 107.5(8) . 6_556 ?
F1 B1 F1 98.8(15) . 6_556 ?

#----------------------------------------------------------------------------#
#                   REFLECTION DATA AND REFINEMENT INSTRUCTIONS              #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_1-S
_database_code_depnum_ccdc_archive 'CCDC 1523111'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
# data_ame170_1844_smart
#----------------------------------------------------------------------------#

_audit_creation_date             2016-06-15T13:08:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Bis(1-(4-phenylthiazol-2-yl)-2-(pyridin-2-ylmethylene)hydrazin-1-ide)- Cobalt(III) tetrafluoridoborate'
_chemical_formula_moiety         'C30 H22 Co N8 S2 1+, B F4 1-'
_chemical_formula_sum            'C30 H22 B Co F4 N8 S2'
_chemical_formula_weight         704.41
_chemical_melting_point          'not measured'
_chemical_compound_source        synthetic

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88
_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.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.7160(3)
_cell_length_b                   19.7160(3)
_cell_length_c                   30.3333(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11791.1(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    10576
_cell_measurement_theta_min      2.916
_cell_measurement_theta_max      27.374
_cell_oxdiff_length_a            19.7183(6)
_cell_oxdiff_length_b            19.7142(7)
_cell_oxdiff_length_c            30.3324(9)
_cell_oxdiff_angle_alpha         90.019(3)
_cell_oxdiff_angle_beta          90.007(2)
_cell_oxdiff_angle_gamma         89.969(3)
_cell_oxdiff_volume              11791.1(6)
_cell_oxdiff_measurement_reflns_used 10577

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3767
_exptl_crystal_size_mid          0.1017
_exptl_crystal_size_min          0.0794
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             5728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0508
0 1 0 0.0508
1 0 0 0.0397
-1 0 0 0.0397
0 1 5 0.1762
0 -1 -5 0.1762
1 -5 5 0.1328
0 0 -1 0.1798


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95416
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'Enhance (Mo) (Oxford Diffraction)'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.328
_diffrn_orient_matrix_ub_11      -0.0249666
_diffrn_orient_matrix_ub_12      0.0051852
_diffrn_orient_matrix_ub_13      -0.0164966
_diffrn_orient_matrix_ub_21      0.0134935
_diffrn_orient_matrix_ub_22      0.0326813
_diffrn_orient_matrix_ub_23      -0.0042934
_diffrn_orient_matrix_ub_31      0.022103
_diffrn_orient_matrix_ub_32      -0.0141259
_diffrn_orient_matrix_ub_33      -0.016008
_diffrn_measurement_details      
;
  1 omega  -25.00    0.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -99.0000  120.0000 25
  2 omega  -24.00   24.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -      -18.3860  -99.0000 -120.0000 48
  3 omega   -1.00   79.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110   57.0000   30.0000 80
  4 omega   50.00   93.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110  178.0000 -180.0000 43
  5 omega  -48.00   40.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110  -57.0000  150.0000 88
  6 omega  -21.00   83.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110   19.0000  -30.0000 104
  7 omega   -2.00   23.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110   57.0000  150.0000 25
  8 omega   32.00   96.00   1.0000   60.0000
        omega____ theta____ kappa____ phi______ frames
    -       19.0110 -178.0000   30.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_number            56667
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         29.172
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_reflns_Friedel_coverage         0
_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_number_total             7345
_reflns_number_gt                5157
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_shelx_SHELXL_version_number     2014/7
_computing_molecular_graphics    'Mercury CSD (Macrae et al., 2008)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+13.7006P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7345
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.05
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.117
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
S S 0.1246 0.1234 '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_
_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 0.75136(2) 0.48320(2) 0.39631(2) 0.03028(11) Uani 1 1 d . . . . .
F1 F 0.6023(2) 0.2188(2) 0.51768(14) 0.1776(19) Uani 1 1 d . . . . .
B1 B 0.6355(3) 0.1907(2) 0.48419(15) 0.0666(11) Uani 1 1 d . . . . .
F2 F 0.70054(17) 0.21461(17) 0.49032(12) 0.1297(12) Uani 1 1 d . . . . .
F3 F 0.6103(2) 0.20940(15) 0.44541(11) 0.1576(17) Uani 1 1 d . . . . .
F4 F 0.63357(19) 0.12277(12) 0.48885(9) 0.1185(12) Uani 1 1 d . . . . .
C1A C 0.64169(14) 0.39566(14) 0.40088(9) 0.0381(6) Uani 1 1 d . . . . .
N1A N 0.66907(10) 0.44885(11) 0.42396(7) 0.0330(5) Uani 1 1 d . . . . .
S1A S 0.89181(4) 0.45318(5) 0.28819(3) 0.0512(2) Uani 1 1 d . . . . .
C2A C 0.58453(16) 0.36228(17) 0.41594(11) 0.0519(8) Uani 1 1 d . . . . .
H2A H 0.5665 0.3262 0.4 0.062 Uiso 1 1 calc R U . . .
C1B C 0.69837(15) 0.61261(14) 0.38862(9) 0.0395(6) Uani 1 1 d . . . . .
N1B N 0.70055(11) 0.55327(11) 0.36550(7) 0.0347(5) Uani 1 1 d . . . . .
S1B S 0.86711(5) 0.44006(5) 0.51412(3) 0.0546(2) Uani 1 1 d . . . . .
C3A C 0.55448(16) 0.38296(19) 0.45482(11) 0.0570(9) Uani 1 1 d . . . . .
H3A H 0.5164 0.3606 0.4656 0.068 Uiso 1 1 calc R U . . .
N3A N 0.77174(12) 0.40829(12) 0.31847(7) 0.0402(5) Uani 1 1 d . . . . .
N2A N 0.73186(11) 0.41498(11) 0.35450(7) 0.0340(5) Uani 1 1 d . . . . .
C2B C 0.66330(18) 0.66803(16) 0.37262(11) 0.0542(8) Uani 1 1 d . . . . .
H2B H 0.6618 0.7081 0.3887 0.065 Uiso 1 1 calc R U . . .
N2B N 0.76264(11) 0.55295(11) 0.43821(7) 0.0344(5) Uani 1 1 d . . . . .
C10A C 0.90947(13) 0.57763(15) 0.39178(9) 0.0386(6) Uani 1 1 d . . . . .
C4A C 0.58155(15) 0.43697(18) 0.47732(10) 0.0508(8) Uani 1 1 d . . . . .
H4A H 0.5612 0.4521 0.5032 0.061 Uiso 1 1 calc R U . . .
N4A N 0.82914(11) 0.49522(12) 0.35756(7) 0.0354(5) Uani 1 1 d . . . . .
C3B C 0.63070(19) 0.66338(18) 0.33272(11) 0.0602(9) Uani 1 1 d . . . . .
H3B H 0.6072 0.7004 0.3214 0.072 Uiso 1 1 calc R U . . .
N3B N 0.79405(12) 0.53951(13) 0.47678(7) 0.0406(5) Uani 1 1 d . . . . .
C5A C 0.63927(14) 0.46883(15) 0.46142(9) 0.0394(6) Uani 1 1 d . . . . .
H5A H 0.6577 0.5049 0.4771 0.047 Uiso 1 1 calc R U . . .
C10B C 0.84292(14) 0.32467(14) 0.40644(9) 0.0406(6) Uani 1 1 d . . . . .
C4B C 0.63305(17) 0.60366(17) 0.30966(10) 0.0539(8) Uani 1 1 d . . . . .
H4B H 0.6111 0.5999 0.2826 0.065 Uiso 1 1 calc R U . . .
N4B N 0.80729(11) 0.43510(11) 0.43888(7) 0.0346(5) Uani 1 1 d . . . . .
C12A C 0.9150(2) 0.68981(18) 0.42225(13) 0.0676(10) Uani 1 1 d . . . . .
H12A H 0.9062 0.736 0.4197 0.081 Uiso 1 1 calc R U . . .
C11B C 0.79115(17) 0.27817(15) 0.40048(10) 0.0487(7) Uani 1 1 d . . . . .
H11B H 0.7553 0.2765 0.4204 0.058 Uiso 1 1 calc R U . . .
C6A C 0.67778(14) 0.37936(15) 0.36118(9) 0.0401(6) Uani 1 1 d . . . . .
H6A H 0.6634 0.3458 0.3418 0.048 Uiso 1 1 calc R U . . .
C15B C 0.89671(16) 0.32405(18) 0.37651(11) 0.0549(8) Uani 1 1 d . . . . .
H15B H 0.9323 0.3545 0.3801 0.066 Uiso 1 1 calc R U . . .
C5B C 0.66813(14) 0.54914(15) 0.32677(9) 0.0419(6) Uani 1 1 d . . . . .
H5B H 0.6693 0.5086 0.3111 0.05 Uiso 1 1 calc R U . . .
C13A C 0.94777(18) 0.66573(19) 0.45894(12) 0.0610(9) Uani 1 1 d . . . . .
H13A H 0.9602 0.6952 0.4815 0.073 Uiso 1 1 calc R U . . .
C7A C 0.82340(14) 0.45145(15) 0.32361(8) 0.0383(6) Uani 1 1 d . . . . .
C14B C 0.8981(2) 0.2790(2) 0.34163(12) 0.0654(10) Uani 1 1 d . . . . .
H14B H 0.9345 0.2789 0.3222 0.079 Uiso 1 1 calc R U . . .
C6B C 0.73327(15) 0.61035(14) 0.43018(9) 0.0415(6) Uani 1 1 d . . . . .
H6B H 0.7346 0.6469 0.4496 0.05 Uiso 1 1 calc R U . . .
C14A C 0.96194(16) 0.59821(19) 0.46216(11) 0.0564(8) Uani 1 1 d . . . . .
H14A H 0.984 0.5817 0.487 0.068 Uiso 1 1 calc R U . . .
C8A C 0.92953(16) 0.51331(17) 0.32161(10) 0.0505(7) Uani 1 1 d . . . . .
H8A H 0.9719 0.5322 0.3161 0.061 Uiso 1 1 calc R U . . .
C13B C 0.8457(2) 0.23462(18) 0.33583(12) 0.0639(10) Uani 1 1 d . . . . .
H13B H 0.8459 0.2047 0.3121 0.077 Uiso 1 1 calc R U . . .
C7B C 0.81726(13) 0.47617(15) 0.47372(8) 0.0382(6) Uani 1 1 d . . . . .
C15A C 0.94374(15) 0.55410(17) 0.42864(10) 0.0490(7) Uani 1 1 d . . . . .
H15A H 0.9546 0.5083 0.4309 0.059 Uiso 1 1 calc R U . . .
C9A C 0.89047(14) 0.52989(15) 0.35666(9) 0.0402(6) Uani 1 1 d . . . . .
C12B C 0.7926(2) 0.23439(17) 0.36521(12) 0.0608(9) Uani 1 1 d . . . . .
H12B H 0.757 0.2041 0.3612 0.073 Uiso 1 1 calc R U . . .
C8B C 0.87646(17) 0.36885(18) 0.48140(10) 0.0541(8) Uani 1 1 d . . . . .
H8B H 0.9019 0.3311 0.4894 0.065 Uiso 1 1 calc R U . . .
C9B C 0.84229(14) 0.37453(15) 0.44278(9) 0.0405(6) Uani 1 1 d . . . . .
C11A C 0.89502(18) 0.64615(17) 0.38910(11) 0.0555(8) Uani 1 1 d . . . . .
H11A H 0.8716 0.6629 0.3648 0.067 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2B 1.886(2) . ?
Co1 N2A 1.888(2) . ?
Co1 N4B 1.945(2) . ?
Co1 N1B 1.946(2) . ?
Co1 N4A 1.947(2) . ?
Co1 N1A 1.948(2) . ?
F1 B1 1.328(5) . ?
B1 F3 1.329(5) . ?
B1 F4 1.348(5) . ?
B1 F2 1.379(6) . ?
C1A N1A 1.372(3) . ?
C1A C2A 1.383(4) . ?
C1A C6A 1.435(4) . ?
N1A C5A 1.338(3) . ?
S1A C7A 1.725(3) . ?
S1A C8A 1.728(3) . ?
C2A C3A 1.381(5) . ?
C1B N1B 1.365(3) . ?
C1B C2B 1.381(4) . ?
C1B C6B 1.437(4) . ?
N1B C5B 1.340(3) . ?
S1B C7B 1.725(3) . ?
S1B C8B 1.729(3) . ?
C3A C4A 1.373(5) . ?
N3A C7A 1.336(4) . ?
N3A N2A 1.353(3) . ?
N2A C6A 1.293(4) . ?
C2B C3B 1.373(5) . ?
N2B C6B 1.294(3) . ?
N2B N3B 1.350(3) . ?
C10A C11A 1.383(4) . ?
C10A C15A 1.386(4) . ?
C10A C9A 1.470(4) . ?
C4A C5A 1.387(4) . ?
N4A C7A 1.348(3) . ?
N4A C9A 1.389(4) . ?
C3B C4B 1.370(5) . ?
N3B C7B 1.333(4) . ?
C10B C11B 1.384(4) . ?
C10B C15B 1.396(4) . ?
C10B C9B 1.477(4) . ?
C4B C5B 1.380(4) . ?
N4B C7B 1.346(3) . ?
N4B C9B 1.384(4) . ?
C12A C13A 1.372(5) . ?
C12A C11A 1.381(5) . ?
C11B C12B 1.375(4) . ?
C15B C14B 1.382(5) . ?
C13A C14A 1.364(5) . ?
C14B C13B 1.365(5) . ?
C14A C15A 1.385(4) . ?
C8A C9A 1.353(4) . ?
C13B C12B 1.375(5) . ?
C8B C9B 1.356(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
N2B Co1 N2A 175.00(9) . . ?
N2B Co1 N4B 80.87(9) . . ?
N2A Co1 N4B 102.36(9) . . ?
N2B Co1 N1B 82.34(9) . . ?
N2A Co1 N1B 94.49(9) . . ?
N4B Co1 N1B 163.15(9) . . ?
N2B Co1 N4A 103.02(9) . . ?
N2A Co1 N4A 80.88(9) . . ?
N4B Co1 N4A 90.77(9) . . ?
N1B Co1 N4A 91.67(9) . . ?
N2B Co1 N1A 93.53(9) . . ?
N2A Co1 N1A 82.64(9) . . ?
N4B Co1 N1A 90.97(9) . . ?
N1B Co1 N1A 91.43(9) . . ?
N4A Co1 N1A 163.42(9) . . ?
F1 B1 F3 112.2(5) . . ?
F1 B1 F4 108.7(4) . . ?
F3 B1 F4 110.9(4) . . ?
F1 B1 F2 102.3(4) . . ?
F3 B1 F2 111.9(4) . . ?
F4 B1 F2 110.6(4) . . ?
N1A C1A C2A 121.1(3) . . ?
N1A C1A C6A 113.9(2) . . ?
C2A C1A C6A 125.1(3) . . ?
C5A N1A C1A 119.1(2) . . ?
C5A N1A Co1 128.96(19) . . ?
C1A N1A Co1 111.94(17) . . ?
C7A S1A C8A 89.12(14) . . ?
C3A C2A C1A 119.4(3) . . ?
N1B C1B C2B 120.9(3) . . ?
N1B C1B C6B 114.2(2) . . ?
C2B C1B C6B 124.9(3) . . ?
C5B N1B C1B 119.2(2) . . ?
C5B N1B Co1 128.58(19) . . ?
C1B N1B Co1 112.21(17) . . ?
C7B S1B C8B 89.32(14) . . ?
C4A C3A C2A 119.1(3) . . ?
C7A N3A N2A 106.6(2) . . ?
C6A N2A N3A 123.6(2) . . ?
C6A N2A Co1 116.73(18) . . ?
N3A N2A Co1 119.59(17) . . ?
C3B C2B C1B 119.4(3) . . ?
C6B N2B N3B 122.7(2) . . ?
C6B N2B Co1 117.26(18) . . ?
N3B N2B Co1 119.67(18) . . ?
C11A C10A C15A 118.3(3) . . ?
C11A C10A C9A 122.0(3) . . ?
C15A C10A C9A 119.6(3) . . ?
C3A C4A C5A 119.8(3) . . ?
C7A N4A C9A 111.9(2) . . ?
C7A N4A Co1 108.50(18) . . ?
C9A N4A Co1 139.24(18) . . ?
C4B C3B C2B 119.4(3) . . ?
C7B N3B N2B 106.3(2) . . ?
N1A C5A C4A 121.5(3) . . ?
C11B C10B C15B 118.0(3) . . ?
C11B C10B C9B 122.2(3) . . ?
C15B C10B C9B 119.8(3) . . ?
C3B C4B C5B 119.6(3) . . ?
C7B N4B C9B 112.3(2) . . ?
C7B N4B Co1 108.10(18) . . ?
C9B N4B Co1 139.47(18) . . ?
C13A C12A C11A 120.6(3) . . ?
C12B C11B C10B 120.2(3) . . ?
N2A C6A C1A 114.8(2) . . ?
C14B C15B C10B 121.2(3) . . ?
N1B C5B C4B 121.4(3) . . ?
C14A C13A C12A 119.5(3) . . ?
N3A C7A N4A 124.1(2) . . ?
N3A C7A S1A 122.4(2) . . ?
N4A C7A S1A 113.4(2) . . ?
C13B C14B C15B 119.7(3) . . ?
N2B C6B C1B 114.0(2) . . ?
C13A C14A C15A 120.5(3) . . ?
C9A C8A S1A 112.5(2) . . ?
C14B C13B C12B 119.7(3) . . ?
N3B C7B N4B 124.6(2) . . ?
N3B C7B S1B 122.2(2) . . ?
N4B C7B S1B 113.1(2) . . ?
C14A C15A C10A 120.5(3) . . ?
C8A C9A N4A 113.1(3) . . ?
C8A C9A C10A 125.4(3) . . ?
N4A C9A C10A 121.5(2) . . ?
C13B C12B C11B 121.2(3) . . ?
C9B C8B S1B 112.1(2) . . ?
C8B C9B N4B 113.1(3) . . ?
C8B C9B C10B 125.8(3) . . ?
N4B C9B C10B 121.0(2) . . ?
C12A C11A C10A 120.5(3) . . ?

#----------------------------------------------------------------------------#
#                   REFLECTION DATA AND REFINEMENT INSTRUCTIONS              #
#----------------------------------------------------------------------------#
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

####################################################################### 
# 
# 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_3-Se
_database_code_depnum_ccdc_archive 'CCDC 1523115'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
#----------------------------------------------------------------------------# 
#- data_ame167_1859_smart_a
#----------------------------------------------------------------------------#
_audit_creation_date             2016-06-21T15:21:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Bis(2-(pyridin-2-ylmethylene)-1-(4-(p-tolyl)-1,3-selenazol-2-yl)hydrazin-1- ide-cobalt(III) tetrafluoridoborate'
_chemical_formula_sum            'C32 H26 B Co F4 N8 Se2'
_chemical_formula_weight         826.27
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
_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.
;
loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   9.8772(2)
_cell_length_b                   15.1645(4)
_cell_length_c                   22.6936(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3399.11(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9710
_cell_measurement_theta_min      2.996
_cell_measurement_theta_max      26.572
_cell_oxdiff_length_a            9.8762(2)
_cell_oxdiff_length_b            15.1625(4)
_cell_oxdiff_length_c            22.6988(4)
_cell_oxdiff_angle_alpha         89.9906(18)
_cell_oxdiff_angle_beta          90.0085(17)
_cell_oxdiff_angle_gamma         89.994(2)
_cell_oxdiff_volume              3399.11(14)
_cell_oxdiff_measurement_reflns_used 9710

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.239
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1159
-1 0 1 0.1229
-1 0 -1 0.1396
1 0 1 0.1396
0 -1 1 0.1279
0 1 -1 0.1579
0 -1 -1 0.2074
0 1 1 0.1704
0 0 -1 0.2942


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.592
_oxdiff_exptl_absorpt_empirical_full_min 0.962
_oxdiff_exptl_absorpt_empirical_full_max 1.037
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.328
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0514301
_diffrn_orient_matrix_ub_12      -0.0293656
_diffrn_orient_matrix_ub_13      0.0095312
_diffrn_orient_matrix_ub_21      -0.0406032
_diffrn_orient_matrix_ub_22      0.0363975
_diffrn_orient_matrix_ub_23      0.0085562
_diffrn_orient_matrix_ub_31      -0.0293984
_diffrn_orient_matrix_ub_32      0.0011147
_diffrn_orient_matrix_ub_33      -0.0285027
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  92.00   1.00   25.00    --   19.17   0.00   0.00  146
  2  ω     32.00  96.00   1.00   25.00    --   19.17-178.00 -60.00   64
  3  ω    -79.00 -40.00   1.00   25.00    --  -18.39 130.00 -14.00   39
  4  ω    -25.00  24.00   1.00   25.00    --  -18.39 -99.00 -60.00   49
  5  ω    -50.00  41.00   1.00   25.00    --   19.17 -57.00 -60.00   91
  6  ω    -11.00  89.00   1.00   25.00    --   19.17  77.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_number            33384
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         29.078
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.93
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.93
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.856
_reflns_Friedel_coverage         0.735
_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_number_total             8168
_reflns_number_gt                6391
_reflns_odcompleteness_completeness 99.8
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_shelx_SHELXL_version_number     2014/7

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.7642P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8168
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(3)
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.48287(6) 0.59825(4) 0.64154(2) 0.03980(15) Uani 1 1 d . . . . .
B1 B 1.0700(8) 0.5343(7) 0.8541(4) 0.086(2) Uani 1 1 d . . . . .
F1 F 1.0008(10) 0.6048(4) 0.8481(4) 0.230(4) Uani 1 1 d . . . . .
F2 F 1.0851(5) 0.4991(4) 0.7965(2) 0.1306(19) Uani 1 1 d . . . . .
F3 F 1.1943(5) 0.5528(5) 0.8751(2) 0.155(2) Uani 1 1 d . . . . .
F4 F 1.0144(7) 0.4718(4) 0.8836(2) 0.156(2) Uani 1 1 d . . . . .
C1A C 0.3663(6) 0.4949(3) 0.5552(2) 0.0544(12) Uani 1 1 d . . . . .
N1A N 0.3711(4) 0.4988(3) 0.61462(17) 0.0488(9) Uani 1 1 d . . . . .
Se1A Se 0.75249(6) 0.81775(4) 0.58330(2) 0.06502(17) Uani 1 1 d . . . . .
C2A C 0.2808(7) 0.4360(4) 0.5270(3) 0.0761(17) Uani 1 1 d . . . . .
H2A H 0.2783 0.4332 0.4861 0.091 Uiso 1 1 calc R U . . .
C3A C 0.1997(8) 0.3820(4) 0.5603(3) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.1401 0.3432 0.542 0.1 Uiso 1 1 calc R U . . .
N3A N 0.5938(4) 0.6770(3) 0.54066(17) 0.0533(10) Uani 1 1 d . . . . .
N2A N 0.5137(4) 0.6117(3) 0.55984(14) 0.0466(9) Uani 1 1 d . . . . .
C10A C 0.6103(5) 0.7509(3) 0.7479(2) 0.0495(11) Uani 1 1 d . . . . .
C4A C 0.2069(6) 0.3851(4) 0.6206(3) 0.0719(16) Uani 1 1 d . . . . .
H4A H 0.1537 0.3479 0.6435 0.086 Uiso 1 1 calc R U . . .
N4A N 0.5974(4) 0.7029(3) 0.64353(16) 0.0450(8) Uani 1 1 d . . . . .
C15A C 0.4911(6) 0.7891(4) 0.7678(2) 0.0628(13) Uani 1 1 d . . . . .
H15A H 0.4378 0.8217 0.742 0.075 Uiso 1 1 calc R U . . .
C5A C 0.2950(5) 0.4449(3) 0.6467(2) 0.0553(12) Uani 1 1 d . . . . .
H5A H 0.3008 0.4472 0.6876 0.066 Uiso 1 1 calc R U . . .
C14A C 0.4517(8) 0.7788(4) 0.8253(3) 0.0777(18) Uani 1 1 d . . . . .
H14A H 0.3714 0.8046 0.838 0.093 Uiso 1 1 calc R U . . .
C6A C 0.4513(5) 0.5571(4) 0.5253(2) 0.0545(13) Uani 1 1 d . . . . .
H6A H 0.4607 0.5583 0.4845 0.065 Uiso 1 1 calc R U . . .
C13A C 0.5286(9) 0.7310(4) 0.8646(3) 0.084(2) Uani 1 1 d . . . . .
C7A C 0.6354(5) 0.7216(3) 0.5876(2) 0.0483(11) Uani 1 1 d . . . . .
C12A C 0.6450(9) 0.6957(4) 0.8455(3) 0.0799(19) Uani 1 1 d . . . . .
H12A H 0.6974 0.6634 0.8718 0.096 Uiso 1 1 calc R U . . .
C11B C 0.7369(6) 0.4710(4) 0.5365(2) 0.0621(13) Uani 1 1 d . . . . .
H11B H 0.6682 0.4318 0.5465 0.074 Uiso 1 1 calc R U . . .
C8A C 0.7304(6) 0.8244(4) 0.6652(2) 0.0601(13) Uani 1 1 d . . . . .
H8A H 0.7702 0.8673 0.6888 0.072 Uiso 1 1 calc R U . . .
C9A C 0.6505(5) 0.7603(3) 0.6857(2) 0.0478(11) Uani 1 1 d . . . . .
C16A C 0.4821(13) 0.7186(5) 0.9287(3) 0.130(4) Uani 1 1 d . . . . .
H16A H 0.5379 0.6752 0.9475 0.195 Uiso 1 1 calc R U . . .
H16B H 0.3895 0.6994 0.9291 0.195 Uiso 1 1 calc R U . . .
H16C H 0.4897 0.7736 0.9493 0.195 Uiso 1 1 calc R U . . .
C1B C 0.2565(5) 0.6657(3) 0.69618(19) 0.0478(10) Uani 1 1 d . . . . .
N4B N 0.6386(4) 0.5258(3) 0.66503(15) 0.0452(9) Uani 1 1 d . . . . .
Se1B Se 0.78301(6) 0.46568(4) 0.75815(2) 0.06826(18) Uani 1 1 d . . . . .
C2B C 0.1379(6) 0.7134(4) 0.7052(2) 0.0667(15) Uani 1 1 d . . . . .
H2B H 0.0929 0.7094 0.7411 0.08 Uiso 1 1 calc R U . . .
N3B N 0.5173(4) 0.5285(3) 0.75486(15) 0.0487(9) Uani 1 1 d . . . . .
C3B C 0.0875(6) 0.7658(4) 0.6618(3) 0.0737(17) Uani 1 1 d . . . . .
H3B H 0.0089 0.7984 0.6679 0.088 Uiso 1 1 calc R U . . .
N2B N 0.4378(4) 0.5799(3) 0.72134(15) 0.0434(9) Uani 1 1 d . . . . .
C10B C 0.8029(5) 0.5197(3) 0.5807(2) 0.0495(11) Uani 1 1 d . . . . .
C4B C 0.1539(6) 0.7700(4) 0.6091(3) 0.0679(15) Uani 1 1 d . . . . .
H4B H 0.1212 0.8058 0.5791 0.081 Uiso 1 1 calc R U . . .
N1B N 0.3206(4) 0.6703(2) 0.64343(16) 0.0443(8) Uani 1 1 d . . . . .
C15B C 0.9059(6) 0.5754(4) 0.5645(2) 0.0640(15) Uani 1 1 d . . . . .
H15B H 0.9518 0.6072 0.5933 0.077 Uiso 1 1 calc R U . . .
C5B C 0.2691(6) 0.7210(3) 0.6007(2) 0.0546(12) Uani 1 1 d . . . . .
H5B H 0.3125 0.7232 0.5644 0.065 Uiso 1 1 calc R U . . .
C14B C 0.9421(6) 0.5847(4) 0.5066(2) 0.0699(15) Uani 1 1 d . . . . .
H14B H 1.0112 0.6236 0.4967 0.084 Uiso 1 1 calc R U . . .
C6B C 0.3244(5) 0.6123(3) 0.73914(19) 0.0499(11) Uani 1 1 d . . . . .
H6B H 0.2895 0.6019 0.7766 0.06 Uiso 1 1 calc R U . . .
C13B C 0.8776(6) 0.5373(4) 0.4623(2) 0.0642(14) Uani 1 1 d . . . . .
C7B C 0.6255(5) 0.5087(3) 0.7231(2) 0.0464(11) Uani 1 1 d . . . . .
C12B C 0.7742(6) 0.4813(4) 0.4785(2) 0.0648(14) Uani 1 1 d . . . . .
H12B H 0.7286 0.4497 0.4496 0.078 Uiso 1 1 calc R U . . .
C8B C 0.8570(6) 0.4770(5) 0.6830(3) 0.0737(17) Uani 1 1 d . . . . .
H8B H 0.9462 0.4626 0.6739 0.088 Uiso 1 1 calc R U . . .
C9B C 0.7677(5) 0.5081(3) 0.6432(2) 0.0526(11) Uani 1 1 d . . . . .
C11A C 0.6907(7) 0.7057(3) 0.7875(2) 0.0630(14) Uani 1 1 d . . . . .
H11A H 0.7735 0.6823 0.7759 0.076 Uiso 1 1 calc R U . . .
C16B C 0.9161(8) 0.5455(6) 0.3976(3) 0.093(2) Uani 1 1 d . . . . .
H16D H 0.8362 0.5556 0.3745 0.14 Uiso 1 1 calc R U . . .
H16E H 0.959 0.492 0.3848 0.14 Uiso 1 1 calc R U . . .
H16F H 0.9776 0.594 0.3926 0.14 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2B 1.886(3) . ?
Co1 N2A 1.890(3) . ?
Co1 N1B 1.940(4) . ?
Co1 N4A 1.949(4) . ?
Co1 N4B 1.964(4) . ?
Co1 N1A 1.965(4) . ?
B1 F1 1.275(11) . ?
B1 F4 1.284(10) . ?
B1 F3 1.347(9) . ?
B1 F2 1.421(11) . ?
C1A N1A 1.350(6) . ?
C1A C2A 1.386(8) . ?
C1A C6A 1.435(7) . ?
N1A C5A 1.329(6) . ?
Se1A C7A 1.864(5) . ?
Se1A C8A 1.875(5) . ?
C2A C3A 1.373(9) . ?
C2A H2A 0.93 . ?
C3A C4A 1.370(9) . ?
C3A H3A 0.93 . ?
N3A C7A 1.327(6) . ?
N3A N2A 1.341(6) . ?
N2A C6A 1.296(6) . ?
C10A C11A 1.381(7) . ?
C10A C15A 1.387(7) . ?
C10A C9A 1.475(6) . ?
C4A C5A 1.391(8) . ?
C4A H4A 0.93 . ?
N4A C7A 1.354(6) . ?
N4A C9A 1.395(6) . ?
C15A C14A 1.372(8) . ?
C15A H15A 0.93 . ?
C5A H5A 0.93 . ?
C14A C13A 1.378(10) . ?
C14A H14A 0.93 . ?
C6A H6A 0.93 . ?
C13A C12A 1.340(10) . ?
C13A C16A 1.535(9) . ?
C12A C11A 1.399(8) . ?
C12A H12A 0.93 . ?
C11B C12B 1.375(8) . ?
C11B C10B 1.406(7) . ?
C11B H11B 0.93 . ?
C8A C9A 1.336(7) . ?
C8A H8A 0.93 . ?
C16A H16A 0.96 . ?
C16A H16B 0.96 . ?
C16A H16C 0.96 . ?
C1B N1B 1.356(6) . ?
C1B C2B 1.392(7) . ?
C1B C6B 1.434(7) . ?
N4B C7B 1.350(6) . ?
N4B C9B 1.394(6) . ?
Se1B C8B 1.864(6) . ?
Se1B C7B 1.864(5) . ?
C2B C3B 1.361(8) . ?
C2B H2B 0.93 . ?
N3B C7B 1.323(6) . ?
N3B N2B 1.343(5) . ?
C3B C4B 1.365(9) . ?
C3B H3B 0.93 . ?
N2B C6B 1.288(6) . ?
C10B C15B 1.372(7) . ?
C10B C9B 1.471(7) . ?
C4B C5B 1.372(8) . ?
C4B H4B 0.93 . ?
N1B C5B 1.338(6) . ?
C15B C14B 1.369(7) . ?
C15B H15B 0.93 . ?
C5B H5B 0.93 . ?
C14B C13B 1.391(8) . ?
C14B H14B 0.93 . ?
C6B H6B 0.93 . ?
C13B C12B 1.378(8) . ?
C13B C16B 1.522(8) . ?
C12B H12B 0.93 . ?
C8B C9B 1.348(7) . ?
C8B H8B 0.93 . ?
C11A H11A 0.93 . ?
C16B H16D 0.96 . ?
C16B H16E 0.96 . ?
C16B H16F 0.96 . ?

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
N2B Co1 N2A 175.00(18) . . ?
N2B Co1 N1B 82.34(16) . . ?
N2A Co1 N1B 95.41(16) . . ?
N2B Co1 N4A 103.57(16) . . ?
N2A Co1 N4A 80.89(17) . . ?
N1B Co1 N4A 91.18(16) . . ?
N2B Co1 N4B 80.89(16) . . ?
N2A Co1 N4B 101.55(16) . . ?
N1B Co1 N4B 162.94(15) . . ?
N4A Co1 N4B 89.69(17) . . ?
N2B Co1 N1A 93.04(17) . . ?
N2A Co1 N1A 82.43(17) . . ?
N1B Co1 N1A 88.55(16) . . ?
N4A Co1 N1A 163.21(16) . . ?
N4B Co1 N1A 95.46(16) . . ?
F1 B1 F4 116.5(9) . . ?
F1 B1 F3 110.6(9) . . ?
F4 B1 F3 111.1(7) . . ?
F1 B1 F2 105.9(7) . . ?
F4 B1 F2 104.3(9) . . ?
F3 B1 F2 107.9(6) . . ?
N1A C1A C2A 120.8(5) . . ?
N1A C1A C6A 115.0(4) . . ?
C2A C1A C6A 124.1(5) . . ?
C5A N1A C1A 120.0(4) . . ?
C5A N1A Co1 128.3(3) . . ?
C1A N1A Co1 111.4(3) . . ?
C7A Se1A C8A 85.3(2) . . ?
C3A C2A C1A 119.0(5) . . ?
C3A C2A H2A 120.5 . . ?
C1A C2A H2A 120.5 . . ?
C4A C3A C2A 120.0(6) . . ?
C4A C3A H3A 120 . . ?
C2A C3A H3A 120 . . ?
C7A N3A N2A 107.4(4) . . ?
C6A N2A N3A 123.8(4) . . ?
C6A N2A Co1 116.7(3) . . ?
N3A N2A Co1 119.6(3) . . ?
C11A C10A C15A 118.9(5) . . ?
C11A C10A C9A 121.1(5) . . ?
C15A C10A C9A 119.9(4) . . ?
C3A C4A C5A 118.8(6) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C7A N4A C9A 114.0(4) . . ?
C7A N4A Co1 108.1(3) . . ?
C9A N4A Co1 137.9(3) . . ?
C14A C15A C10A 120.2(6) . . ?
C14A C15A H15A 119.9 . . ?
C10A C15A H15A 119.9 . . ?
N1A C5A C4A 121.4(5) . . ?
N1A C5A H5A 119.3 . . ?
C4A C5A H5A 119.3 . . ?
C15A C14A C13A 121.3(7) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
N2A C6A C1A 114.3(4) . . ?
N2A C6A H6A 122.9 . . ?
C1A C6A H6A 122.9 . . ?
C12A C13A C14A 118.2(6) . . ?
C12A C13A C16A 121.0(8) . . ?
C14A C13A C16A 120.8(8) . . ?
N3A C7A N4A 124.1(4) . . ?
N3A C7A Se1A 123.3(3) . . ?
N4A C7A Se1A 112.7(4) . . ?
C13A C12A C11A 122.6(6) . . ?
C13A C12A H12A 118.7 . . ?
C11A C12A H12A 118.7 . . ?
C12B C11B C10B 119.9(5) . . ?
C12B C11B H11B 120 . . ?
C10B C11B H11B 120 . . ?
C9A C8A Se1A 111.9(4) . . ?
C9A C8A H8A 124 . . ?
Se1A C8A H8A 124 . . ?
C8A C9A N4A 116.0(4) . . ?
C8A C9A C10A 124.2(5) . . ?
N4A C9A C10A 119.7(4) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N1B C1B C2B 119.8(4) . . ?
N1B C1B C6B 114.3(4) . . ?
C2B C1B C6B 125.9(4) . . ?
C7B N4B C9B 113.4(4) . . ?
C7B N4B Co1 107.3(3) . . ?
C9B N4B Co1 136.7(3) . . ?
C8B Se1B C7B 84.6(2) . . ?
C3B C2B C1B 120.3(5) . . ?
C3B C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
C7B N3B N2B 107.2(3) . . ?
C2B C3B C4B 119.0(6) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B H3B 120.5 . . ?
C6B N2B N3B 123.5(4) . . ?
C6B N2B Co1 116.8(3) . . ?
N3B N2B Co1 119.5(3) . . ?
C15B C10B C11B 118.4(5) . . ?
C15B C10B C9B 120.5(5) . . ?
C11B C10B C9B 121.0(5) . . ?
C3B C4B C5B 119.7(5) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
C5B N1B C1B 119.4(4) . . ?
C5B N1B Co1 128.5(3) . . ?
C1B N1B Co1 112.1(3) . . ?
C14B C15B C10B 121.0(5) . . ?
C14B C15B H15B 119.5 . . ?
C10B C15B H15B 119.5 . . ?
N1B C5B C4B 121.7(5) . . ?
N1B C5B H5B 119.1 . . ?
C4B C5B H5B 119.1 . . ?
C15B C14B C13B 121.4(6) . . ?
C15B C14B H14B 119.3 . . ?
C13B C14B H14B 119.3 . . ?
N2B C6B C1B 114.1(4) . . ?
N2B C6B H6B 122.9 . . ?
C1B C6B H6B 122.9 . . ?
C12B C13B C14B 117.7(5) . . ?
C12B C13B C16B 119.6(6) . . ?
C14B C13B C16B 122.8(6) . . ?
N3B C7B N4B 124.4(4) . . ?
N3B C7B Se1B 121.4(3) . . ?
N4B C7B Se1B 113.8(3) . . ?
C11B C12B C13B 121.6(5) . . ?
C11B C12B H12B 119.2 . . ?
C13B C12B H12B 119.2 . . ?
C9B C8B Se1B 112.8(4) . . ?
C9B C8B H8B 123.6 . . ?
Se1B C8B H8B 123.6 . . ?
C8B C9B N4B 115.4(5) . . ?
C8B C9B C10B 122.2(5) . . ?
N4B C9B C10B 122.4(4) . . ?
C10A C11A C12A 118.7(6) . . ?
C10A C11A H11A 120.7 . . ?
C12A C11A H11A 120.7 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

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
C2A C1A N1A C5A 1.1(8) . . . . ?
C6A C1A N1A C5A 179.1(4) . . . . ?
C2A C1A N1A Co1 -172.6(4) . . . . ?
C6A C1A N1A Co1 5.4(5) . . . . ?
N1A C1A C2A C3A 0.5(9) . . . . ?
C6A C1A C2A C3A -177.3(6) . . . . ?
C1A C2A C3A C4A -1.7(10) . . . . ?
C7A N3A N2A C6A 177.2(5) . . . . ?
C7A N3A N2A Co1 -0.7(5) . . . . ?
N1B Co1 N2A C6A -85.9(4) . . . . ?
N4A Co1 N2A C6A -176.3(4) . . . . ?
N4B Co1 N2A C6A 95.9(4) . . . . ?
N1A Co1 N2A C6A 1.9(4) . . . . ?
N1B Co1 N2A N3A 92.1(3) . . . . ?
N4A Co1 N2A N3A 1.8(3) . . . . ?
N4B Co1 N2A N3A -86.0(3) . . . . ?
N1A Co1 N2A N3A 179.9(4) . . . . ?
C2A C3A C4A C5A 1.3(10) . . . . ?
C11A C10A C15A C14A -2.5(8) . . . . ?
C9A C10A C15A C14A 178.4(5) . . . . ?
C1A N1A C5A C4A -1.6(7) . . . . ?
Co1 N1A C5A C4A 170.9(4) . . . . ?
C3A C4A C5A N1A 0.4(9) . . . . ?
C10A C15A C14A C13A 0.1(9) . . . . ?
N3A N2A C6A C1A -177.4(4) . . . . ?
Co1 N2A C6A C1A 0.6(6) . . . . ?
N1A C1A C6A N2A -4.1(7) . . . . ?
C2A C1A C6A N2A 173.8(5) . . . . ?
C15A C14A C13A C12A 1.2(10) . . . . ?
C15A C14A C13A C16A -178.9(7) . . . . ?
N2A N3A C7A N4A -1.6(6) . . . . ?
N2A N3A C7A Se1A 178.7(3) . . . . ?
C9A N4A C7A N3A -178.2(5) . . . . ?
Co1 N4A C7A N3A 2.9(6) . . . . ?
C9A N4A C7A Se1A 1.6(5) . . . . ?
Co1 N4A C7A Se1A -177.3(2) . . . . ?
C8A Se1A C7A N3A 177.9(4) . . . . ?
C8A Se1A C7A N4A -1.8(4) . . . . ?
C14A C13A C12A C11A 0.0(10) . . . . ?
C16A C13A C12A C11A -179.9(7) . . . . ?
C7A Se1A C8A C9A 1.7(4) . . . . ?
Se1A C8A C9A N4A -1.3(6) . . . . ?
Se1A C8A C9A C10A -177.4(4) . . . . ?
C7A N4A C9A C8A -0.2(6) . . . . ?
Co1 N4A C9A C8A 178.3(4) . . . . ?
C7A N4A C9A C10A 176.1(4) . . . . ?
Co1 N4A C9A C10A -5.4(7) . . . . ?
C11A C10A C9A C8A -86.6(7) . . . . ?
C15A C10A C9A C8A 92.4(7) . . . . ?
C11A C10A C9A N4A 97.4(6) . . . . ?
C15A C10A C9A N4A -83.6(6) . . . . ?
N1B C1B C2B C3B -1.3(8) . . . . ?
C6B C1B C2B C3B 176.2(6) . . . . ?
C1B C2B C3B C4B 0.9(10) . . . . ?
C7B N3B N2B C6B -178.9(4) . . . . ?
C7B N3B N2B Co1 7.2(5) . . . . ?
N1B Co1 N2B C6B 6.0(4) . . . . ?
N4A Co1 N2B C6B 95.4(4) . . . . ?
N4B Co1 N2B C6B -177.2(4) . . . . ?
N1A Co1 N2B C6B -82.1(4) . . . . ?
N1B Co1 N2B N3B -179.7(3) . . . . ?
N4A Co1 N2B N3B -90.3(3) . . . . ?
N4B Co1 N2B N3B -2.9(3) . . . . ?
N1A Co1 N2B N3B 92.2(3) . . . . ?
C12B C11B C10B C15B -1.4(8) . . . . ?
C12B C11B C10B C9B -178.3(5) . . . . ?
C2B C3B C4B C5B 0.5(10) . . . . ?
C2B C1B N1B C5B 0.3(7) . . . . ?
C6B C1B N1B C5B -177.4(4) . . . . ?
C2B C1B N1B Co1 -180.0(4) . . . . ?
C6B C1B N1B Co1 2.3(5) . . . . ?
C11B C10B C15B C14B 1.3(8) . . . . ?
C9B C10B C15B C14B 178.1(5) . . . . ?
C1B N1B C5B C4B 1.1(7) . . . . ?
Co1 N1B C5B C4B -178.6(4) . . . . ?
C3B C4B C5B N1B -1.5(9) . . . . ?
C10B C15B C14B C13B -1.1(10) . . . . ?
N3B N2B C6B C1B 179.7(4) . . . . ?
Co1 N2B C6B C1B -6.3(6) . . . . ?
N1B C1B C6B N2B 2.4(6) . . . . ?
C2B C1B C6B N2B -175.1(5) . . . . ?
C15B C14B C13B C12B 0.9(9) . . . . ?
C15B C14B C13B C16B -179.4(6) . . . . ?
N2B N3B C7B N4B -10.0(6) . . . . ?
N2B N3B C7B Se1B 162.7(3) . . . . ?
C9B N4B C7B N3B 172.9(5) . . . . ?
Co1 N4B C7B N3B 7.9(6) . . . . ?
C9B N4B C7B Se1B -0.3(5) . . . . ?
Co1 N4B C7B Se1B -165.2(2) . . . . ?
C8B Se1B C7B N3B -173.2(5) . . . . ?
C8B Se1B C7B N4B 0.2(4) . . . . ?
C10B C11B C12B C13B 1.4(9) . . . . ?
C14B C13B C12B C11B -1.1(9) . . . . ?
C16B C13B C12B C11B 179.2(6) . . . . ?
C7B Se1B C8B C9B -0.1(5) . . . . ?
Se1B C8B C9B N4B -0.1(7) . . . . ?
Se1B C8B C9B C10B -178.1(4) . . . . ?
C7B N4B C9B C8B 0.2(7) . . . . ?
Co1 N4B C9B C8B 159.1(4) . . . . ?
C7B N4B C9B C10B 178.2(4) . . . . ?
Co1 N4B C9B C10B -23.0(8) . . . . ?
C15B C10B C9B C8B -60.4(8) . . . . ?
C11B C10B C9B C8B 116.4(7) . . . . ?
C15B C10B C9B N4B 121.8(6) . . . . ?
C11B C10B C9B N4B -61.5(7) . . . . ?
C15A C10A C11A C12A 3.6(8) . . . . ?
C9A C10A C11A C12A -177.4(5) . . . . ?
C13A C12A C11A C10A -2.4(10) . . . . ?

#----------------------------------------------------------------------------#
#                   REFLECTION DATA AND REFINEMENT INSTRUCTIONS              #
#----------------------------------------------------------------------------#
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

