# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Co_cis
_database_code_depnum_ccdc_archive 'CCDC 1950459'
loop_
_audit_author_name
_audit_author_address
'Oriol Vallcorba'
;ALBA Synchrotron Light Source
Spain
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
'[Co(hfacac)4(BisPyBz)2]'
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 Co F12 N2 O4'
_chemical_formula_weight         733.37

#==============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      triclinic
_symmetry_int_tables_number      2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z

_cell_length_a                   8.9127(4)
_cell_length_b                   9.8610(5)
_cell_length_c                   17.5409(9)
_cell_angle_alpha                104.4(2)
_cell_angle_beta                 96.3(2)
_cell_angle_gamma                97.5(2)
_cell_volume                     1464.1(19)

_cell_formula_units_Z            2
_cell_measurement_temperature    100
_exptl_crystal_density_diffrn    1.664

_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_char_colour                  orange

_exptl_crystal_F_000             734.0
_exptl_absorpt_coefficient_mu    0.482

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'BL04 - MSPD'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.61978
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_detector                 MYTHEN-II
_pd_instr_location               
;
'BL04-MSPD, ALBA Synchrotron Light Source (SPAIN)'
;

_pd_meas_number_of_points        7370
_pd_meas_2theta_range_min        1.026
_pd_meas_2theta_range_max        45.246
_pd_meas_2theta_range_inc        0.00600
_exptl_crystal_description       block

_computing_data_reduction        'DAJUST (Vallcorba et al., 2012)'
_computing_structure_refinement  'RIBOLS (Rius, 2012)'
_computing_publication_material  'PLATON (Spek, 2003)'

#==============================================================================
# REFINEMENT DATA

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  
'linear extrapolation of automatically determined points'

_pd_proc_ls_prof_wR_factor       0.077
_refine_ls_R_I_factor            0.032
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yobs
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     156
_refine_ls_number_restraints     172
_refine_ls_number_reflns         2803
_refine_ls_goodness_of_fit_all   8.158

_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.026

_pd_proc_number_of_points        5533
_pd_proc_2theta_range_min        1.800
_pd_proc_2theta_range_max        34.998
_pd_proc_2theta_range_inc        0.00600

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Co1 CO 0.6952(9) 0.2823(9) 0.7444(4) 1.0000 0.04(2)
O1 O 0.8336(16) 0.4536(16) 0.7299(4) 1.0000 0.07(1)
O2 O 0.8192(16) 0.1618(18) 0.6703(4) 1.0000 0.07(1)
C19 C 1.0682(12) 0.6094(12) 0.7416(4) 1.0000 0.07(1)
C20 C 0.9718(16) 0.4606(12) 0.7209(4) 1.0000 0.07(1)
C21 C 1.0387(19) 0.3400(15) 0.6945(4) 1.0000 0.07(1)
H21a H 1.1428(19) 0.3533(15) 0.6912(4) 1.0000 0.07(1)
C22 C 0.9595(15) 0.2005(14) 0.6724(4) 1.0000 0.07(1)
C23 C 1.0528(12) 0.0806(13) 0.6458(4) 1.0000 0.07(1)
F1 F 0.9874(21) 0.7037(15) 0.7245(4) 1.0000 0.20(1)
F2 F 1.1179(31) 0.6551(20) 0.8198(4) 1.0000 0.20(1)
F3 F 1.1927(20) 0.6160(21) 0.7071(4) 1.0000 0.20(1)
F4 F 1.1926(15) 0.1046(22) 0.6869(4) 1.0000 0.20(1)
F5 F 0.9824(23) -0.0416(14) 0.6529(4) 1.0000 0.20(1)
F6 F 1.0656(15) 0.0592(20) 0.5694(4) 1.0000 0.20(1)
O3 O 0.8321(17) 0.2570(15) 0.8373(4) 1.0000 0.05(1)
O4 O 0.5457(17) 0.0941(14) 0.7346(4) 1.0000 0.05(1)
C24 C 0.9771(9) 0.1344(10) 0.9031(4) 1.0000 0.05(1)
C25 C 0.8320(8) 0.1351(15) 0.8465(4) 1.0000 0.05(1)
C26 C 0.7258(12) 0.0100(15) 0.8141(4) 1.0000 0.05(1)
H26a H 0.7479(12) -0.0718(15) 0.8272(4) 1.0000 0.06(1)
C27 C 0.5911(12) -0.0026(12) 0.7615(4) 1.0000 0.05(1)
C28 C 0.4845(11) -0.1474(11) 0.7310(4) 1.0000 0.05(1)
F7 F 0.9885(18) 0.0081(12) 0.9142(4) 1.0000 0.06(1)
F8 F 1.1022(10) 0.1770(20) 0.8742(4) 1.0000 0.06(1)
F9 F 0.9800(15) 0.2229(16) 0.9743(4) 1.0000 0.06(1)
F10 F 0.5328(19) -0.2444(15) 0.7648(4) 1.0000 0.06(1)
F11 F 0.4807(19) -0.1965(15) 0.6523(4) 1.0000 0.06(1)
F12 F 0.3418(11) -0.1382(16) 0.7447(4) 1.0000 0.06(1)
N1 N 0.5831(22) 0.4198(15) 0.8293(4) 1.0000 0.11(2)
C1 C 0.4341(22) 0.3860(12) 0.8348(4) 1.0000 0.11(2)
H1a H 0.3772(22) 0.3011(12) 0.8027(4) 1.0000 0.13(2)
C2 C 0.3579(18) 0.4762(13) 0.8848(4) 1.0000 0.11(2)
H2a H 0.2542(18) 0.4516(13) 0.8864(4) 1.0000 0.13(2)
C3 C 0.4383(15) 0.6071(12) 0.9312(4) 1.0000 0.11(2)
C4 C 0.5921(15) 0.6424(14) 0.9256(4) 1.0000 0.11(2)
H4a H 0.6514(15) 0.7266(14) 0.9570(4) 1.0000 0.13(2)
C5 C 0.6602(17) 0.5463(17) 0.8743(4) 1.0000 0.11(2)
H5a H 0.7639(17) 0.5685(17) 0.8719(4) 1.0000 0.13(2)
C6 C 0.3581(9) 0.7087(9) 0.9865(4) 1.0000 0.11(2)
H6a H 0.2501(9) 0.6957(9) 0.9660(4) 1.0000 0.13(2)
H6b H 0.3691(9) 0.6909(9) 1.0386(4) 1.0000 0.13(2)
C7 C 0.4306(9) 0.8593(9) 0.9930(4) 1.0000 0.11(2)
C8 C 0.3882(8) 0.9310(6) 0.9370(4) 1.0000 0.11(2)
H8a H 0.3134(8) 0.8836(6) 0.8939(4) 1.0000 0.13(2)
C9 C 0.5445(9) 0.9304(7) 1.0567(4) 1.0000 0.11(2)
H9a H 0.5739(9) 0.8875(7) 1.0963(4) 1.0000 0.13(2)
N2 N 0.5199(9) 0.2948(18) 0.6469(4) 1.0000 0.11(2)
C10 C 0.5028(10) 0.2028(14) 0.5749(4) 1.0000 0.11(2)
H10a H 0.5522(10) 0.1242(14) 0.5687(4) 1.0000 0.13(2)
C11 C 0.4166(11) 0.2129(13) 0.5062(4) 1.0000 0.11(2)
H11a H 0.4073(11) 0.1467(13) 0.4571(4) 1.0000 0.13(2)
C12 C 0.3400(7) 0.3282(14) 0.5118(4) 1.0000 0.11(2)
C13 C 0.3565(11) 0.4243(13) 0.5864(4) 1.0000 0.11(2)
H13a H 0.3080(11) 0.5036(13) 0.5944(4) 1.0000 0.13(2)
C14 C 0.4450(12) 0.4057(15) 0.6517(4) 1.0000 0.11(2)
H14a H 0.4561(12) 0.4704(15) 0.7014(4) 1.0000 0.13(2)
C15 C 0.2421(6) 0.3509(10) 0.4410(4) 1.0000 0.11(2)
H15a H 0.3044(6) 0.4070(10) 0.4142(4) 1.0000 0.13(2)
H15b H 0.1963(6) 0.2611(10) 0.4034(4) 1.0000 0.13(2)
C16 C 0.1160(9) 0.4290(13) 0.4717(4) 1.0000 0.11(2)
C17 C -0.0033(12) 0.3575(11) 0.4996(4) 1.0000 0.11(2)
H17a H -0.0058(12) 0.2629(11) 0.4995(4) 1.0000 0.13(2)
C18 C -0.1199(10) 0.4285(13) 0.5281(4) 1.0000 0.11(2)
H18a H -0.2004(10) 0.3827(13) 0.5466(4) 1.0000 0.13(2)

#===============================================================================
# MOLECULAR GEOMETRY


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.044(18) . . no
Co1 O2 2.053(15) . . no
Co1 O3 2.013(13) . . no
Co1 O4 2.096(17) . . no
Co1 N1 2.176(16) . . no
Co1 N2 2.225(11) . . no
F1 C19 1.321(19) . . no
F2 C19 1.337(11) . . no
F3 C19 1.325(19) . . no
F4 C23 1.330(16) . . no
F5 C23 1.326(19) . . no
F6 C23 1.324(10) . . no
F7 C24 1.322(16) . . no
F8 C24 1.336(14) . . no
F9 C24 1.329(12) . . no
F10 C28 1.336(17) . . no
F11 C28 1.340(10) . . no
F12 C28 1.330(14) . . no
O1 C20 1.25(2) . . no
O2 C22 1.25(2) . . no
O3 C25 1.25(2) . . no
O4 C27 1.256(17) . . no
N1 C1 1.35(2) . . no
N1 C5 1.349(19) . . no
N2 C10 1.339(13) . . no
N2 C14 1.34(2) . . no
C1 C2 1.386(18) . . no
C2 C3 1.397(16) . . no
C3 C4 1.390(19) . . no
C3 C6 1.520(14) . . no
C4 C5 1.386(17) . . no
C6 C7 1.512(13) . . no
C7 C8 1.393(10) . . no
C7 C9 1.395(10) . . no
C8 C9 1.392(10) . 2_677 no
C10 C11 1.389(12) . . no
C11 C12 1.389(17) . . no
C12 C13 1.392(12) . . no
C12 C15 1.518(11) . . no
C13 C14 1.383(13) . . no
C15 C16 1.516(11) . . no
C16 C17 1.399(14) . . no
C16 C18 1.400(18) . 2_566 no
C17 C18 1.396(14) . . no
C19 C20 1.536(17) . . no
C20 C21 1.399(19) . . no
C21 C22 1.40(2) . . no
C22 C23 1.541(18) . . no
C24 C25 1.543(11) . . no
C25 C26 1.403(18) . . no
C26 C27 1.403(13) . . no
C27 C28 1.543(15) . . no
C1 H1A 0.932(16) . . no
C2 H2A 0.93(2) . . no
C4 H4A 0.931(17) . . no
C5 H5A 0.93(2) . . no
C6 H6A 0.970(11) . . no
C6 H6B 0.970(10) . . no
C8 H8A 0.931(10) . . no
C9 H9A 0.930(10) . . no
C10 H10A 0.930(17) . . no
C11 H11A 0.930(12) . . no
C13 H13A 0.930(17) . . no
C14 H14A 0.930(12) . . no
C15 H15A 0.971(12) . . no
C15 H15B 0.971(12) . . no
C17 H17A 0.930(15) . . no
C18 H18A 0.929(15) . . no
C21 H21A 0.93(2) . . no
C26 H26A 0.93(2) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 85.7(7) . . . no
O1 Co1 O3 96.2(7) . . . no
O1 Co1 O4 168.7(5) . . . no
O1 Co1 N1 91.2(7) . . . no
O1 Co1 N2 90.6(6) . . . no
O2 Co1 O3 88.2(6) . . . no
O2 Co1 O4 87.4(7) . . . no
O2 Co1 N1 174.9(7) . . . no
O2 Co1 N2 94.9(5) . . . no
O3 Co1 O4 92.6(7) . . . no
O3 Co1 N1 88.1(6) . . . no
O3 Co1 N2 172.7(7) . . . no
O4 Co1 N1 96.3(7) . . . no
O4 Co1 N2 81.0(6) . . . no
N1 Co1 N2 89.1(6) . . . no
Co1 O1 C20 126.4(12) . . . no
Co1 O2 C22 121.1(10) . . . no
Co1 O3 C25 119.2(9) . . . no
Co1 O4 C27 120.5(11) . . . no
Co1 N1 C1 121.5(9) . . . no
Co1 N1 C5 120.0(12) . . . no
C1 N1 C5 118.4(13) . . . no
Co1 N2 C10 120.5(10) . . . no
Co1 N2 C14 122.8(8) . . . no
C10 N2 C14 115.8(9) . . . no
N1 C1 C2 122.4(12) . . . no
C1 C2 C3 119.0(14) . . . no
C2 C3 C4 118.8(11) . . . no
C2 C3 C6 120.3(12) . . . no
C4 C3 C6 120.9(9) . . . no
C3 C4 C5 118.8(12) . . . no
N1 C5 C4 122.6(15) . . . no
C3 C6 C7 108.9(8) . . . no
C6 C7 C8 122.3(7) . . . no
C6 C7 C9 119.7(7) . . . no
C8 C7 C9 118.1(8) . . . no
C7 C8 C9 122.0(7) . . 2_677 no
C7 C9 C8 120.0(7) . . 2_677 no
N2 C10 C11 126.0(12) . . . no
C10 C11 C12 117.8(8) . . . no
C11 C12 C13 116.8(8) . . . no
C11 C12 C15 122.7(8) . . . no
C13 C12 C15 120.5(10) . . . no
C12 C13 C14 121.5(11) . . . no
N2 C14 C13 122.2(9) . . . no
C12 C15 C16 108.0(6) . . . no
C15 C16 C17 119.5(11) . . . no
C15 C16 C18 119.9(9) . . 2_566 no
C17 C16 C18 120.7(9) . . 2_566 no
C16 C17 C18 119.9(11) . . . no
C16 C18 C17 119.4(9) 2_566 . . no
F1 C19 F2 106.0(12) . . . no
F1 C19 F3 108.6(13) . . . no
F1 C19 C20 111.7(11) . . . no
F2 C19 F3 105.3(14) . . . no
F2 C19 C20 110.4(12) . . . no
F3 C19 C20 114.3(11) . . . no
O1 C20 C19 117.0(12) . . . no
O1 C20 C21 122.6(13) . . . no
C19 C20 C21 120.3(13) . . . no
C20 C21 C22 124.5(15) . . . no
O2 C22 C21 127.0(15) . . . no
O2 C22 C23 115.8(13) . . . no
C21 C22 C23 117.2(12) . . . no
F4 C23 F5 107.5(13) . . . no
F4 C23 F6 108.3(10) . . . no
F4 C23 C22 113.6(11) . . . no
F5 C23 F6 105.6(11) . . . no
F5 C23 C22 110.9(11) . . . no
F6 C23 C22 110.7(11) . . . no
F7 C24 F8 107.4(12) . . . no
F7 C24 F9 107.2(9) . . . no
F7 C24 C25 113.5(10) . . . no
F8 C24 F9 107.6(10) . . . no
F8 C24 C25 110.2(8) . . . no
F9 C24 C25 110.7(9) . . . no
O3 C25 C24 109.5(10) . . . no
O3 C25 C26 130.5(10) . . . no
C24 C25 C26 120.1(11) . . . no
C25 C26 C27 125.2(12) . . . no
O4 C27 C26 126.4(12) . . . no
O4 C27 C28 114.2(10) . . . no
C26 C27 C28 119.4(11) . . . no
F10 C28 F11 107.4(10) . . . no
F10 C28 F12 107.7(12) . . . no
F10 C28 C27 112.0(9) . . . no
F11 C28 F12 107.8(10) . . . no
F11 C28 C27 109.7(10) . . . no
F12 C28 C27 112.1(10) . . . no
N1 C1 H1A 120.1(17) . . . no
C2 C1 H1A 117(2) . . . no
C1 C2 H2A 120.8(14) . . . no
C3 C2 H2A 120.2(14) . . . no
C3 C4 H4A 121.8(14) . . . no
C5 C4 H4A 119.3(16) . . . no
N1 C5 H5A 118.5(16) . . . no
C4 C5 H5A 118.8(16) . . . no
C3 C6 H6A 110.6(9) . . . no
C3 C6 H6B 109.3(9) . . . no
C7 C6 H6A 109.2(10) . . . no
C7 C6 H6B 109.8(9) . . . no
H6A C6 H6B 109.1(10) . . . no
C7 C8 H8A 118.5(8) . . . no
C9 C8 H8A 119.6(8) 2_677 . . no
C7 C9 H9A 120.8(9) . . . no
C8 C9 H9A 119.2(9) 2_677 . . no
N2 C10 H10A 118.9(10) . . . no
C11 C10 H10A 115.1(10) . . . no
C10 C11 H11A 123.6(14) . . . no
C12 C11 H11A 118.7(11) . . . no
C12 C13 H13A 121.3(10) . . . no
C14 C13 H13A 117.2(10) . . . no
N2 C14 H14A 116.6(12) . . . no
C13 C14 H14A 121.2(15) . . . no
C12 C15 H15A 109.7(7) . . . no
C12 C15 H15B 111.2(10) . . . no
C16 C15 H15A 109.9(10) . . . no
C16 C15 H15B 109.0(7) . . . no
H15A C15 H15B 109.0(9) . . . no
C16 C17 H17A 120.7(12) . . . no
C18 C17 H17A 119.4(12) . . . no
C17 C18 H18A 121.2(14) . . . no
C16 C18 H18A 119.4(12) 2_566 . . no
C20 C21 H21A 117.8(17) . . . no
C22 C21 H21A 117.7(17) . . . no
C25 C26 H26A 117.5(12) . . . no
C27 C26 H26A 117.3(14) . . . no
####################################################################### 
# 
# 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_Zn
_database_code_depnum_ccdc_archive 'CCDC 1950461'
loop_
_audit_author_name
_audit_author_address
'Oriol Vallcorba'
;ALBA Synchrotron Light Source
Spain
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Zn                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.954 Why?
RESPONSE: Data collection is usually performed by full rotation of the crystal (phi) at three different kappa angles to increase completeness. However in this case only the first dataset and a fraction of the second one could be merged. Probably due to radiation damage.
;
# Added during the CSD deposition process: Friday 30 August 2019 12:50 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Zn(hfacac)4(BisPyBz)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 F12 N2 O4 Zn'
_chemical_formula_weight         739.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0190 0.0110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2970 1.5350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.900(2)
_cell_length_b                   9.8940(13)
_cell_length_c                   17.5110(17)
_cell_angle_alpha                104.699(10)
_cell_angle_beta                 96.02(2)
_cell_angle_gamma                97.45(3)
_cell_volume                     1463.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2826
_cell_measurement_theta_min      3.199
_cell_measurement_theta_max      29.091

_exptl_crystal_description       blocky
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.016
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   'from ABSORB.cbf scaled to 1'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.72932
_diffrn_radiation_type           synchrotron
_diffrn_source                   'XALOC beamline, ALBA-CELLS, Barcelona'
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            39373
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         31.393
_diffrn_reflns_theta_full        25.950
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             8283
_reflns_number_gt                7862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+0.4450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8283
_refine_ls_number_parameters     438
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Zn01 Zn 0.68699(2) 0.27865(2) 0.73827(2) 0.02223(5) Uani 1 1 d . . . . .
F12 F 0.35300(10) -0.12642(9) 0.74633(6) 0.0380(2) Uani 1 1 d . . . . .
F1 F 1.00818(13) 0.68584(10) 0.71563(7) 0.0458(2) Uani 1 1 d . . . . .
O3 O 0.83686(11) 0.24712(10) 0.83433(6) 0.02851(18) Uani 1 1 d . . . . .
F6 F 1.02122(16) -0.02612(15) 0.69115(9) 0.0409(3) Uani 0.955(4) 1 d D . P A 1
O1 O 0.84031(10) 0.45029(9) 0.73058(6) 0.02605(17) Uani 1 1 d . . . . .
O2 O 0.82807(10) 0.15425(10) 0.66678(6) 0.02676(18) Uani 1 1 d . . . . .
F11 F 0.53115(12) -0.24376(10) 0.76945(8) 0.0490(3) Uani 1 1 d . . . . .
O4 O 0.55705(10) 0.09335(9) 0.74047(6) 0.02670(18) Uani 1 1 d . . . . .
F4 F 1.21247(11) 0.11144(12) 0.67342(11) 0.0444(4) Uani 0.955(4) 1 d D . P A 1
F10 F 0.49406(14) -0.19603(11) 0.65665(7) 0.0499(3) Uani 1 1 d . . . . .
F7 F 1.11394(11) 0.17142(15) 0.87175(8) 0.0573(3) Uani 1 1 d . . . . .
F9 F 1.00518(13) -0.00213(13) 0.90796(9) 0.0614(3) Uani 1 1 d . . . . .
F5 F 1.0340(2) 0.00731(16) 0.57612(7) 0.0516(4) Uani 0.955(4) 1 d D . P A 1
F2 F 1.09754(16) 0.64781(11) 0.82399(7) 0.0598(3) Uani 1 1 d . . . . .
N1 N 0.58690(12) 0.41636(11) 0.82323(7) 0.02432(19) Uani 1 1 d . . . . .
N2 N 0.53646(11) 0.28860(11) 0.63963(7) 0.02311(19) Uani 1 1 d . . . . .
F8 F 0.99421(15) 0.20929(17) 0.97282(7) 0.0690(4) Uani 1 1 d . . . . .
F3 F 1.2206(3) 0.5930(3) 0.7303(3) 0.0566(9) Uani 0.712(9) 1 d D . P B 3
C27 C 0.60510(14) -0.00299(13) 0.76570(8) 0.0251(2) Uani 1 1 d . . . . .
C22 C 0.96960(13) 0.19363(13) 0.67450(8) 0.0239(2) Uani 1 1 d . . . . .
C20 C 0.97811(14) 0.44799(13) 0.72236(8) 0.0250(2) Uani 1 1 d . . . . .
C10 C 0.50093(14) 0.41525(13) 0.63597(8) 0.0259(2) Uani 1 1 d . . . . .
H10 H 0.5440 0.4950 0.6772 0.031 Uiso 1 1 calc R U . . .
C25 C 0.84418(14) 0.12862(15) 0.84556(8) 0.0275(2) Uani 1 1 d . . . . .
C5 C 0.66852(14) 0.53626(14) 0.87145(8) 0.0275(2) Uani 1 1 d . . . . .
H5 H 0.7722 0.5563 0.8680 0.033 Uiso 1 1 calc R U . . .
C15 C 0.22909(14) 0.32851(14) 0.44212(8) 0.0272(2) Uani 1 1 d . . . . .
H15A H 0.1788 0.2350 0.4107 0.033 Uiso 1 1 calc R U . . .
H15B H 0.2868 0.3717 0.4080 0.033 Uiso 1 1 calc R U . . .
C21 C 1.05135(13) 0.33103(13) 0.69826(8) 0.0258(2) Uani 1 1 d . . . . .
H21 H 1.1567 0.3450 0.6980 0.031 Uiso 1 1 calc R U . . .
C14 C 0.47331(15) 0.17552(13) 0.57961(8) 0.0277(2) Uani 1 1 d . . . . .
H14 H 0.4965 0.0873 0.5815 0.033 Uiso 1 1 calc R U . . .
C11 C 0.40309(15) 0.43152(13) 0.57351(8) 0.0275(2) Uani 1 1 d . . . . .
H11 H 0.3810 0.5208 0.5734 0.033 Uiso 1 1 calc R U . . .
C16 C 0.10920(14) 0.41735(14) 0.47058(7) 0.0253(2) Uani 1 1 d . . . . .
C13 C 0.37499(15) 0.18384(13) 0.51487(8) 0.0275(2) Uani 1 1 d . . . . .
H13 H 0.3341 0.1026 0.4742 0.033 Uiso 1 1 calc R U . . .
C3 C 0.45048(14) 0.60420(13) 0.93257(8) 0.0254(2) Uani 1 1 d . . . . .
C26 C 0.73994(15) 0.00267(14) 0.81521(9) 0.0290(2) Uani 1 1 d . . . . .
H26 H 0.7612 -0.0789 0.8284 0.035 Uiso 1 1 calc R U . . .
C2 C 0.36719(14) 0.47762(14) 0.88420(8) 0.0272(2) Uani 1 1 d . . . . .
H2 H 0.2641 0.4534 0.8878 0.033 Uiso 1 1 calc R U . . .
C4 C 0.60568(15) 0.63208(14) 0.92634(8) 0.0283(2) Uani 1 1 d . . . . .
H4 H 0.6666 0.7143 0.9587 0.034 Uiso 1 1 calc R U . . .
C7 C 0.43777(14) 0.86009(13) 0.99687(8) 0.0260(2) Uani 1 1 d . . . . .
C1 C 0.43809(14) 0.38728(14) 0.83047(8) 0.0267(2) Uani 1 1 d . . . . .
H1 H 0.3803 0.3032 0.7982 0.032 Uiso 1 1 calc R U . . .
C12 C 0.33772(13) 0.31450(13) 0.51094(8) 0.0240(2) Uani 1 1 d . . . . .
C19 C 1.07577(16) 0.59537(15) 0.74486(10) 0.0349(3) Uani 1 1 d D . . . .
C18 C -0.12692(14) 0.43951(14) 0.52634(8) 0.0276(2) Uani 1 1 d . . . . .
H18 H -0.2119 0.3982 0.5438 0.033 Uiso 1 1 calc R U . . .
C23 C 1.06129(15) 0.07108(14) 0.65383(9) 0.0289(2) Uani 1 1 d D . . . .
C9 C 0.55859(16) 0.93543(14) 1.05523(8) 0.0288(2) Uani 1 1 d . . . . .
H9 H 0.5987 0.8929 1.0927 0.035 Uiso 1 1 calc R U . . .
C17 C -0.01889(15) 0.35759(14) 0.49744(8) 0.0278(2) Uani 1 1 d . . . . .
H17 H -0.0321 0.2621 0.4960 0.033 Uiso 1 1 calc R U . . .
C28 C 0.49531(16) -0.14392(14) 0.73523(9) 0.0314(3) Uani 1 1 d . . . . .
C8 C 0.37949(15) 0.92629(14) 0.94159(8) 0.0286(2) Uani 1 1 d . . . . .
H8 H 0.2985 0.8777 0.9022 0.034 Uiso 1 1 calc R U . . .
C6 C 0.37601(15) 0.70733(14) 0.99040(8) 0.0287(2) Uani 1 1 d . . . . .
H6A H 0.2664 0.6898 0.9730 0.034 Uiso 1 1 calc R U . . .
H6B H 0.3928 0.6909 1.0427 0.034 Uiso 1 1 calc R U . . .
C24 C 0.99003(17) 0.12499(19) 0.90025(10) 0.0377(3) Uani 1 1 d . . . . .
F4B F 1.194(2) 0.115(3) 0.6364(19) 0.0444(4) Uani 0.045(4) 1 d D . P A 2
F5B F 0.986(3) -0.029(3) 0.5922(14) 0.0516(4) Uani 0.045(4) 1 d D . P A 2
F6B F 1.073(3) 0.022(3) 0.7159(12) 0.0409(3) Uani 0.045(4) 1 d D . P A 2
F3B F 1.1897(7) 0.5971(8) 0.6986(6) 0.0566(9) Uani 0.288(9) 1 d D . P B 4


_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
Zn01 O4 2.0483(10) . ?
Zn01 O1 2.0779(11) . ?
Zn01 N2 2.1032(12) . ?
Zn01 N1 2.1040(11) . ?
Zn01 O2 2.1464(10) . ?
Zn01 O3 2.1470(11) . ?
F12 C28 1.3279(16) . ?
F1 C19 1.3163(17) . ?
O3 C25 1.2457(16) . ?
F6 C23 1.3258(17) . ?
O1 C20 1.2521(15) . ?
O2 C22 1.2519(15) . ?
F11 C28 1.3336(16) . ?
O4 C27 1.2516(15) . ?
F4 C23 1.3349(16) . ?
F10 C28 1.3397(18) . ?
F7 C24 1.3329(19) . ?
F9 C24 1.3208(19) . ?
F5 C23 1.3282(18) . ?
F2 C19 1.334(2) . ?
N1 C5 1.3370(18) . ?
N1 C1 1.3446(16) . ?
N2 C14 1.3374(17) . ?
N2 C10 1.3467(15) . ?
F8 C24 1.325(2) . ?
F3 C19 1.342(3) . ?
C27 C26 1.3910(19) . ?
C27 C28 1.5309(19) . ?
C22 C21 1.3940(17) . ?
C22 C23 1.5372(17) . ?
C20 C21 1.3956(17) . ?
C20 C19 1.5314(19) . ?
C10 C11 1.3808(18) . ?
C10 H10 0.9300 . ?
C25 C26 1.399(2) . ?
C25 C24 1.5402(19) . ?
C5 C4 1.3868(17) . ?
C5 H5 0.9300 . ?
C15 C12 1.5106(18) . ?
C15 C16 1.5138(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 H21 0.9300 . ?
C14 C13 1.3841(19) . ?
C14 H14 0.9300 . ?
C11 C12 1.3882(19) . ?
C11 H11 0.9300 . ?
C16 C18 1.3911(18) 2_566 ?
C16 C17 1.3961(18) . ?
C13 C12 1.3920(16) . ?
C13 H13 0.9300 . ?
C3 C2 1.3874(19) . ?
C3 C4 1.3943(18) . ?
C3 C6 1.5157(17) . ?
C26 H26 0.9300 . ?
C2 C1 1.3879(17) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C7 C9 1.390(2) . ?
C7 C8 1.3927(18) . ?
C7 C6 1.5113(19) . ?
C1 H1 0.9300 . ?
C19 F3B 1.363(7) . ?
C18 C17 1.3905(17) . ?
C18 C16 1.3911(18) 2_566 ?
C18 H18 0.9300 . ?
C23 F4B 1.297(12) . ?
C23 F6B 1.300(12) . ?
C23 F5B 1.315(12) . ?
C9 C8 1.392(2) 2_677 ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C8 C9 1.392(2) 2_677 ?
C8 H8 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn01 O1 172.40(3) . . ?
O4 Zn01 N2 90.13(4) . . ?
O1 Zn01 N2 92.29(4) . . ?
O4 Zn01 N1 97.40(4) . . ?
O1 Zn01 N1 89.57(4) . . ?
N2 Zn01 N1 95.01(4) . . ?
O4 Zn01 O2 88.13(4) . . ?
O1 Zn01 O2 84.50(4) . . ?
N2 Zn01 O2 94.16(4) . . ?
N1 Zn01 O2 169.27(4) . . ?
O4 Zn01 O3 85.45(4) . . ?
O1 Zn01 O3 91.70(4) . . ?
N2 Zn01 O3 174.57(4) . . ?
N1 Zn01 O3 88.70(4) . . ?
O2 Zn01 O3 82.56(4) . . ?
C25 O3 Zn01 123.24(9) . . ?
C20 O1 Zn01 124.86(8) . . ?
C22 O2 Zn01 121.00(8) . . ?
C27 O4 Zn01 125.68(8) . . ?
C5 N1 C1 117.65(11) . . ?
C5 N1 Zn01 121.27(8) . . ?
C1 N1 Zn01 121.08(9) . . ?
C14 N2 C10 117.59(11) . . ?
C14 N2 Zn01 123.63(8) . . ?
C10 N2 Zn01 118.79(9) . . ?
O4 C27 C26 129.06(12) . . ?
O4 C27 C28 112.35(12) . . ?
C26 C27 C28 118.59(11) . . ?
O2 C22 C21 128.68(11) . . ?
O2 C22 C23 113.81(11) . . ?
C21 C22 C23 117.51(11) . . ?
O1 C20 C21 128.67(12) . . ?
O1 C20 C19 113.50(11) . . ?
C21 C20 C19 117.80(11) . . ?
N2 C10 C11 122.66(12) . . ?
N2 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
O3 C25 C26 128.82(12) . . ?
O3 C25 C24 113.53(13) . . ?
C26 C25 C24 117.65(12) . . ?
N1 C5 C4 123.03(12) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C12 C15 C16 111.80(10) . . ?
C12 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C12 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C22 C21 C20 121.23(11) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N2 C14 C13 122.97(11) . . ?
N2 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C10 C11 C12 119.95(11) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C18 C16 C17 118.70(11) 2_566 . ?
C18 C16 C15 121.11(12) 2_566 . ?
C17 C16 C15 120.14(12) . . ?
C14 C13 C12 119.62(12) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C2 C3 C4 117.31(11) . . ?
C2 C3 C6 121.31(11) . . ?
C4 C3 C6 121.38(12) . . ?
C27 C26 C25 121.29(11) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C3 C2 C1 119.80(12) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C5 C4 C3 119.50(13) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C9 C7 C8 118.45(12) . . ?
C9 C7 C6 121.09(12) . . ?
C8 C7 C6 120.38(12) . . ?
N1 C1 C2 122.65(13) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C11 C12 C13 117.22(12) . . ?
C11 C12 C15 121.25(11) . . ?
C13 C12 C15 121.53(12) . . ?
F1 C19 F2 106.31(13) . . ?
F1 C19 F3 113.7(2) . . ?
F2 C19 F3 101.0(3) . . ?
F1 C19 F3B 93.4(4) . . ?
F2 C19 F3B 124.0(4) . . ?
F1 C19 C20 112.30(12) . . ?
F2 C19 C20 109.35(12) . . ?
F3 C19 C20 113.26(16) . . ?
F3B C19 C20 110.3(3) . . ?
C17 C18 C16 120.70(12) . 2_566 ?
C17 C18 H18 119.6 . . ?
C16 C18 H18 119.6 2_566 . ?
F4B C23 F6B 112.2(11) . . ?
F4B C23 F5B 108.7(11) . . ?
F6B C23 F5B 109.2(11) . . ?
F6 C23 F5 107.07(12) . . ?
F6 C23 F4 106.92(12) . . ?
F5 C23 F4 107.38(12) . . ?
F4B C23 C22 110.6(11) . . ?
F6B C23 C22 106.1(10) . . ?
F5B C23 C22 110.0(12) . . ?
F6 C23 C22 110.91(10) . . ?
F5 C23 C22 110.61(11) . . ?
F4 C23 C22 113.64(11) . . ?
C7 C9 C8 120.94(12) . 2_677 ?
C7 C9 H9 119.5 . . ?
C8 C9 H9 119.5 2_677 . ?
C18 C17 C16 120.60(12) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
F12 C28 F11 107.50(12) . . ?
F12 C28 F10 107.12(13) . . ?
F11 C28 F10 106.87(12) . . ?
F12 C28 C27 110.95(11) . . ?
F11 C28 C27 114.18(13) . . ?
F10 C28 C27 109.91(11) . . ?
C9 C8 C7 120.61(13) 2_677 . ?
C9 C8 H8 119.7 2_677 . ?
C7 C8 H8 119.7 . . ?
C7 C6 C3 112.63(11) . . ?
C7 C6 H6A 109.1 . . ?
C3 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
F9 C24 F8 107.36(15) . . ?
F9 C24 F7 106.78(13) . . ?
F8 C24 F7 107.09(16) . . ?
F9 C24 C25 114.29(14) . . ?
F8 C24 C25 110.88(12) . . ?
F7 C24 C25 110.12(12) . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_CoZn
_database_code_depnum_ccdc_archive 'CCDC 1950462'
loop_
_audit_author_name
_audit_author_address
'Oriol Vallcorba'
;ALBA Synchrotron Light Source
Spain
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[CoZn(hfacac)4(BisPyBz)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 Co0.47 F12 N2 O4 Zn0.53'
_chemical_formula_weight         736.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0190 0.0109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2973 1.5351 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.930(7)
_cell_length_b                   9.880(5)
_cell_length_c                   17.570(9)
_cell_angle_alpha                104.57(6)
_cell_angle_beta                 96.38(3)
_cell_angle_gamma                97.45(8)
_cell_volume                     1470.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2998
_cell_measurement_theta_min      1.243
_cell_measurement_theta_max      30.427

_exptl_crystal_description       blocky
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             737
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   'from ABSORB.cbf scaled to 1'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.72929
_diffrn_radiation_type           synchrotron
_diffrn_source                   'XALOC beamline, ALBA-CELLS, Barcelona'
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            104899
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.243
_diffrn_reflns_theta_max         30.427
_diffrn_reflns_theta_full        25.949
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8256
_reflns_number_gt                7886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.6741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8256
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.6987(3) 0.2795(3) 0.73562(17) 0.0153(3) Uani 0.534(8) 1 d . . P A 1
Co1 Co 0.6787(4) 0.2798(4) 0.7448(2) 0.0152(3) Uani 0.466(8) 1 d . . P A 2
F12 F 0.35294(11) -0.12354(10) 0.74628(7) 0.0377(2) Uani 1 1 d . . . . .
F1 F 1.00515(14) 0.68725(10) 0.71499(7) 0.0459(3) Uani 1 1 d . . . . .
O4 O 0.55823(11) 0.09551(10) 0.74050(7) 0.0255(2) Uani 1 1 d . . . . .
O2 O 0.82697(11) 0.15513(10) 0.66858(6) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.84075(11) 0.45209(10) 0.73295(6) 0.0252(2) Uani 1 1 d . . . . .
F5 F 1.02346(13) -0.02431(12) 0.69097(8) 0.0468(3) Uani 1 1 d . . . . .
O3 O 0.83873(12) 0.24933(11) 0.83471(6) 0.0275(2) Uani 1 1 d . . . . .
F10 F 0.53011(14) -0.24145(11) 0.77099(8) 0.0482(3) Uani 1 1 d . . . . .
F11 F 0.49452(16) -0.19517(12) 0.65780(7) 0.0511(3) Uani 1 1 d . . . . .
F8 F 1.11434(13) 0.17348(17) 0.87403(9) 0.0598(4) Uani 1 1 d . . . . .
F4 F 1.21011(12) 0.11298(12) 0.66977(9) 0.0538(3) Uani 1 1 d . . . . .
N1 N 0.58731(13) 0.41612(12) 0.82288(7) 0.0224(2) Uani 1 1 d . . . . .
F2 F 1.09915(17) 0.65135(12) 0.82302(8) 0.0605(4) Uani 1 1 d . . . . .
F7 F 1.00488(15) -0.00062(15) 0.90966(10) 0.0619(4) Uani 1 1 d . . . . .
F6 F 1.02675(19) 0.00767(15) 0.57614(7) 0.0623(4) Uani 1 1 d . . . . .
N2 N 0.53925(13) 0.29161(11) 0.64133(7) 0.0219(2) Uani 1 1 d . . . . .
F3 F 1.21092(16) 0.59625(14) 0.72108(14) 0.0865(6) Uani 1 1 d . . . . .
F9 F 0.99381(18) 0.21095(19) 0.97404(8) 0.0712(5) Uani 1 1 d . . . . .
C27 C 0.60559(15) -0.00114(13) 0.76630(9) 0.0237(2) Uani 1 1 d . . . . .
C14 C 0.50172(16) 0.41785(13) 0.63772(8) 0.0251(3) Uani 1 1 d . . . . .
H14 H 0.5437 0.4976 0.6791 0.030 Uiso 1 1 calc R U . . .
C16 C 0.10984(16) 0.41811(15) 0.47118(8) 0.0247(3) Uani 1 1 d . . . . .
C22 C 0.96805(15) 0.19496(13) 0.67484(8) 0.0223(2) Uani 1 1 d . . . . .
C20 C 0.97738(15) 0.44961(13) 0.72299(8) 0.0232(2) Uani 1 1 d . . . . .
C5 C 0.66930(16) 0.53615(14) 0.87226(9) 0.0259(3) Uani 1 1 d . . . . .
H5 H 0.7731 0.5563 0.8699 0.031 Uiso 1 1 calc R U . . .
C10 C 0.47749(17) 0.17845(14) 0.58080(9) 0.0271(3) Uani 1 1 d . . . . .
H10 H 0.5021 0.0905 0.5824 0.032 Uiso 1 1 calc R U . . .
C11 C 0.37855(17) 0.18639(14) 0.51598(9) 0.0275(3) Uani 1 1 d . . . . .
H11 H 0.3386 0.1051 0.4752 0.033 Uiso 1 1 calc R U . . .
C25 C 0.84501(16) 0.13041(16) 0.84640(9) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.43773(16) 0.85926(14) 0.99625(8) 0.0245(3) Uani 1 1 d . . . . .
C3 C 0.45072(16) 0.60365(14) 0.93179(8) 0.0238(2) Uani 1 1 d . . . . .
C21 C 1.05008(15) 0.33287(14) 0.69838(8) 0.0245(2) Uani 1 1 d . . . . .
H21 H 1.1548 0.3470 0.6976 0.029 Uiso 1 1 calc R U . . .
C12 C 0.33927(15) 0.31653(14) 0.51220(8) 0.0230(2) Uani 1 1 d . . . . .
C13 C 0.40356(17) 0.43424(14) 0.57513(9) 0.0268(3) Uani 1 1 d . . . . .
H13 H 0.3806 0.5234 0.5751 0.032 Uiso 1 1 calc R U . . .
C15 C 0.23019(16) 0.33053(15) 0.44310(8) 0.0274(3) Uani 1 1 d . . . . .
H15A H 0.2874 0.3747 0.4094 0.033 Uiso 1 1 calc R U . . .
H15B H 0.1806 0.2369 0.4115 0.033 Uiso 1 1 calc R U . . .
C26 C 0.74057(17) 0.00440(15) 0.81604(9) 0.0285(3) Uani 1 1 d . . . . .
H26 H 0.7616 -0.0773 0.8293 0.034 Uiso 1 1 calc R U . . .
C4 C 0.60551(16) 0.63107(15) 0.92649(9) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.6662 0.7131 0.9594 0.033 Uiso 1 1 calc R U . . .
C1 C 0.43858(16) 0.38729(14) 0.82930(9) 0.0255(3) Uani 1 1 d . . . . .
H1 H 0.3809 0.3036 0.7965 0.031 Uiso 1 1 calc R U . . .
C2 C 0.36727(16) 0.47674(15) 0.88258(9) 0.0258(3) Uani 1 1 d . . . . .
H2 H 0.2643 0.4522 0.8854 0.031 Uiso 1 1 calc R U . . .
C18 C -0.12664(17) 0.43814(15) 0.52561(9) 0.0271(3) Uani 1 1 d . . . . .
H18 H -0.2112 0.3960 0.5427 0.032 Uiso 1 1 calc R U . . .
C23 C 1.05954(17) 0.07251(15) 0.65311(9) 0.0289(3) Uani 1 1 d . . . . .
C17 C -0.01803(17) 0.35718(15) 0.49711(9) 0.0275(3) Uani 1 1 d . . . . .
H17 H -0.0308 0.2614 0.4953 0.033 Uiso 1 1 calc R U . . .
C19 C 1.07516(18) 0.59742(15) 0.74417(11) 0.0340(3) Uani 1 1 d . . . . .
C8 C 0.37995(16) 0.92646(15) 0.94123(8) 0.0274(3) Uani 1 1 d . . . . .
H8 H 0.2992 0.8780 0.9016 0.033 Uiso 1 1 calc R U . . .
C9 C 0.55845(17) 0.93494(15) 1.05526(8) 0.0276(3) Uani 1 1 d . . . . .
H9 H 0.5982 0.8922 1.0927 0.033 Uiso 1 1 calc R U . . .
C28 C 0.49508(19) -0.14219(15) 0.73572(10) 0.0308(3) Uani 1 1 d . . . . .
C6 C 0.37585(17) 0.70617(15) 0.98934(9) 0.0276(3) Uani 1 1 d . . . . .
H6A H 0.2666 0.6885 0.9715 0.033 Uiso 1 1 calc R U . . .
H6B H 0.3924 0.6891 1.0414 0.033 Uiso 1 1 calc R U . . .
C24 C 0.99000(19) 0.1268(2) 0.90168(11) 0.0381(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.003(3) . ?
Zn1 O2 2.036(3) . ?
Zn1 O4 2.097(3) . ?
Zn1 N2 2.099(3) . ?
Zn1 O3 2.135(3) . ?
Zn1 N1 2.193(3) . ?
Co1 O4 1.971(4) . ?
Co1 N1 1.992(4) . ?
Co1 O3 2.116(4) . ?
Co1 N2 2.124(4) . ?
Co1 O1 2.154(4) . ?
Co1 O2 2.247(3) . ?
F12 C28 1.3324(19) . ?
F1 C19 1.3203(18) . ?
O4 C27 1.2556(16) . ?
O2 C22 1.2542(16) . ?
O1 C20 1.2542(17) . ?
F5 C23 1.3225(18) . ?
O3 C25 1.2497(17) . ?
F10 C28 1.3364(18) . ?
F11 C28 1.336(2) . ?
F8 C24 1.335(2) . ?
F4 C23 1.3296(18) . ?
N1 C1 1.3450(18) . ?
N1 C5 1.3458(17) . ?
F2 C19 1.335(2) . ?
F7 C24 1.322(2) . ?
F6 C23 1.3239(19) . ?
N2 C10 1.3404(17) . ?
N2 C14 1.3473(16) . ?
F3 C19 1.321(2) . ?
F9 C24 1.327(2) . ?
C27 C26 1.3944(19) . ?
C27 C28 1.5341(19) . ?
C14 C13 1.3843(18) . ?
C14 H14 0.9300 . ?
C16 C18 1.3948(19) 2_566 ?
C16 C17 1.396(2) . ?
C16 C15 1.5137(19) . ?
C22 C21 1.3981(17) . ?
C22 C23 1.5395(19) . ?
C20 C21 1.3943(19) . ?
C20 C19 1.5353(18) . ?
C5 C4 1.386(2) . ?
C5 H5 0.9300 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.3912(18) . ?
C11 H11 0.9300 . ?
C25 C26 1.400(2) . ?
C25 C24 1.540(2) . ?
C7 C8 1.3936(19) . ?
C7 C9 1.3960(19) . ?
C7 C6 1.511(2) . ?
C3 C4 1.392(2) . ?
C3 C2 1.3943(19) . ?
C3 C6 1.5186(19) . ?
C21 H21 0.9300 . ?
C12 C13 1.3941(18) . ?
C12 C15 1.5160(18) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C26 H26 0.9300 . ?
C4 H4 0.9300 . ?
C1 C2 1.387(2) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C18 C17 1.392(2) . ?
C18 C16 1.3949(19) 2_566 ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C8 C9 1.392(2) 2_677 ?
C8 H8 0.9300 . ?
C9 C8 1.391(2) 2_677 ?
C9 H9 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 89.66(12) . . ?
O1 Zn1 O4 177.50(17) . . ?
O2 Zn1 O4 88.95(12) . . ?
O1 Zn1 N2 93.96(13) . . ?
O2 Zn1 N2 97.04(13) . . ?
O4 Zn1 N2 88.27(11) . . ?
O1 Zn1 O3 92.96(12) . . ?
O2 Zn1 O3 84.95(12) . . ?
O4 Zn1 O3 84.85(12) . . ?
N2 Zn1 O3 172.81(16) . . ?
O1 Zn1 N1 88.66(12) . . ?
O2 Zn1 N1 171.39(16) . . ?
O4 Zn1 N1 92.42(12) . . ?
N2 Zn1 N1 91.51(12) . . ?
O3 Zn1 N1 86.70(11) . . ?
O4 Co1 N1 102.81(15) . . ?
O4 Co1 O3 88.55(16) . . ?
N1 Co1 O3 92.60(16) . . ?
O4 Co1 N2 90.97(16) . . ?
N1 Co1 N2 96.65(17) . . ?
O3 Co1 N2 170.62(18) . . ?
O4 Co1 O1 167.05(19) . . ?
N1 Co1 O1 90.04(16) . . ?
O3 Co1 O1 89.32(14) . . ?
N2 Co1 O1 89.06(15) . . ?
O4 Co1 O2 86.45(15) . . ?
N1 Co1 O2 168.3(2) . . ?
O3 Co1 O2 80.38(13) . . ?
N2 Co1 O2 90.24(14) . . ?
O1 Co1 O2 80.60(11) . . ?
C27 O4 Co1 126.26(15) . . ?
C27 O4 Zn1 124.09(12) . . ?
C22 O2 Zn1 119.92(12) . . ?
C22 O2 Co1 122.33(13) . . ?
C20 O1 Zn1 122.62(12) . . ?
C20 O1 Co1 126.98(13) . . ?
C25 O3 Co1 122.44(14) . . ?
C25 O3 Zn1 123.21(12) . . ?
C1 N1 C5 117.42(12) . . ?
C1 N1 Co1 119.77(14) . . ?
C5 N1 Co1 122.78(14) . . ?
C1 N1 Zn1 123.22(12) . . ?
C5 N1 Zn1 119.35(12) . . ?
C10 N2 C14 117.33(12) . . ?
C10 N2 Zn1 122.49(12) . . ?
C14 N2 Zn1 120.07(12) . . ?
C10 N2 Co1 123.68(14) . . ?
C14 N2 Co1 118.85(14) . . ?
O4 C27 C26 129.00(13) . . ?
O4 C27 C28 112.23(12) . . ?
C26 C27 C28 118.76(12) . . ?
N2 C14 C13 122.96(12) . . ?
N2 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C18 C16 C17 118.64(13) 2_566 . ?
C18 C16 C15 120.97(14) 2_566 . ?
C17 C16 C15 120.35(13) . . ?
O2 C22 C21 128.82(12) . . ?
O2 C22 C23 113.89(11) . . ?
C21 C22 C23 117.30(12) . . ?
O1 C20 C21 128.90(12) . . ?
O1 C20 C19 113.54(12) . . ?
C21 C20 C19 117.51(13) . . ?
N1 C5 C4 122.73(13) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C10 C11 123.09(12) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 119.71(12) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
O3 C25 C26 128.93(13) . . ?
O3 C25 C24 113.44(13) . . ?
C26 C25 C24 117.62(13) . . ?
C8 C7 C9 118.25(13) . . ?
C8 C7 C6 120.51(12) . . ?
C9 C7 C6 121.17(13) . . ?
C4 C3 C2 117.09(13) . . ?
C4 C3 C6 121.67(12) . . ?
C2 C3 C6 121.24(13) . . ?
C20 C21 C22 121.08(12) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C11 C12 C13 117.21(12) . . ?
C11 C12 C15 121.74(12) . . ?
C13 C12 C15 121.05(12) . . ?
C14 C13 C12 119.70(12) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C16 C15 C12 111.79(11) . . ?
C16 C15 H15A 109.3 . . ?
C12 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C12 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C27 C26 C25 121.32(12) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C5 C4 C3 120.03(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C1 C2 123.00(12) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.66(13) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C17 C18 C16 120.62(14) . 2_566 ?
C17 C18 H18 119.7 . . ?
C16 C18 H18 119.7 2_566 . ?
F5 C23 F6 106.61(14) . . ?
F5 C23 F4 107.30(13) . . ?
F6 C23 F4 107.32(15) . . ?
F5 C23 C22 110.93(12) . . ?
F6 C23 C22 110.43(13) . . ?
F4 C23 C22 113.91(12) . . ?
C18 C17 C16 120.74(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
F1 C19 F3 109.10(16) . . ?
F1 C19 F2 105.97(14) . . ?
F3 C19 F2 106.83(16) . . ?
F1 C19 C20 111.96(12) . . ?
F3 C19 C20 113.28(14) . . ?
F2 C19 C20 109.32(14) . . ?
C9 C8 C7 120.88(12) 2_677 . ?
C9 C8 H8 119.6 2_677 . ?
C7 C8 H8 119.6 . . ?
C8 C9 C7 120.87(12) 2_677 . ?
C8 C9 H9 119.6 2_677 . ?
C7 C9 H9 119.6 . . ?
F12 C28 F11 107.50(14) . . ?
F12 C28 F10 107.44(13) . . ?
F11 C28 F10 107.07(13) . . ?
F12 C28 C27 110.77(12) . . ?
F11 C28 C27 110.00(13) . . ?
F10 C28 C27 113.80(13) . . ?
C7 C6 C3 112.41(12) . . ?
C7 C6 H6A 109.1 . . ?
C3 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
F7 C24 F9 107.21(16) . . ?
F7 C24 F8 106.74(16) . . ?
F9 C24 F8 107.03(17) . . ?
F7 C24 C25 114.36(15) . . ?
F9 C24 C25 110.96(15) . . ?
F8 C24 C25 110.19(14) . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_Co_trans
_database_code_depnum_ccdc_archive 'CCDC 1950460'
loop_
_audit_author_name
_audit_author_address
'Oriol Vallcorba'
;ALBA Synchrotron Light Source
Spain
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Co(hfacac)4(BisPyBz)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H9 Co0.50 F6 N O2'
_chemical_formula_weight         366.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.77040(7)
_cell_length_b                   9.15990(6)
_cell_length_c                   10.04300(11)
_cell_angle_alpha                62.9720(6)
_cell_angle_beta                 71.4100(7)
_cell_angle_gamma                80.8890(6)
_cell_volume                     681.113(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3493
_cell_measurement_theta_min      2.562
_cell_measurement_theta_max      29.979

_exptl_crystal_description       blocky
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             367
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   'from ABSORB.cbf scaled to 1'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.72931
_diffrn_radiation_type           synchrotron
_diffrn_source                   'XALOC beamline, ALBA-CELLS, Barcelona'
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            40318
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         34.125
_diffrn_reflns_theta_full        25.950
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4595
_reflns_number_gt                4573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+0.2050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.301(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4595
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.0000 0.5000 0.01462(7) Uani 1 2 d S . P . .
F1 F 0.92841(8) 0.41253(8) 0.42216(8) 0.02399(14) Uani 1 1 d . . . . .
F3 F 0.87118(8) 0.19164(8) 0.63641(7) 0.02482(14) Uani 1 1 d . . . . .
F2 F 1.01547(8) 0.17875(9) 0.42321(9) 0.02700(14) Uani 1 1 d . . . . .
F5 F 0.47792(10) 0.65278(8) 0.25715(10) 0.03050(16) Uani 1 1 d . . . . .
F6 F 0.27072(8) 0.51161(9) 0.32180(9) 0.03042(16) Uani 1 1 d . . . . .
O1 O 0.70435(8) 0.08320(8) 0.50217(9) 0.01850(13) Uani 1 1 d . . . . .
O2 O 0.45252(8) 0.23758(8) 0.35300(8) 0.01732(13) Uani 1 1 d . . . . .
F4 F 0.45049(9) 0.55936(9) 0.10473(8) 0.02972(15) Uani 1 1 d . . . . .
N1 N 0.36242(10) 0.04896(9) 0.69629(9) 0.01675(14) Uani 1 1 d . . . . .
C2 C 0.73570(10) 0.23070(11) 0.45261(10) 0.01512(15) Uani 1 1 d . . . . .
C4 C 0.51542(10) 0.36207(10) 0.33522(10) 0.01455(14) Uani 1 1 d . . . . .
C3 C 0.64962(11) 0.37123(11) 0.37750(11) 0.01696(16) Uani 1 1 d . . . . .
H3 H 0.6828 0.4734 0.3552 0.020 Uiso 1 1 calc R U . . .
C10 C 0.24099(11) 0.16002(11) 0.68396(11) 0.01752(16) Uani 1 1 d . . . . .
H10 H 0.2160 0.2135 0.5894 0.021 Uiso 1 1 calc R U . . .
C14 C 0.14119(11) 0.43859(12) 1.04213(12) 0.01981(17) Uani 1 1 d . . . . .
H14 H 0.2358 0.3983 1.0706 0.024 Uiso 1 1 calc R U . . .
C7 C 0.30820(12) 0.00107(11) 0.96349(11) 0.01961(17) Uani 1 1 d . . . . .
H7 H 0.3332 -0.0570 1.0577 0.024 Uiso 1 1 calc R U . . .
C8 C 0.18442(11) 0.11892(11) 0.94991(11) 0.01720(16) Uani 1 1 d . . . . .
C9 C 0.15105(11) 0.19861(11) 0.80582(11) 0.01815(16) Uani 1 1 d . . . . .
H9 H 0.0690 0.2772 0.7915 0.022 Uiso 1 1 calc R U . . .
C13 C -0.10041(12) 0.39585(12) 1.00185(12) 0.02015(17) Uani 1 1 d . . . . .
H13 H -0.1685 0.3267 1.0032 0.024 Uiso 1 1 calc R U . . .
C5 C 0.42900(11) 0.52356(11) 0.25415(11) 0.01717(16) Uani 1 1 d . . . . .
C6 C 0.39384(12) -0.02915(12) 0.83555(12) 0.01959(17) Uani 1 1 d . . . . .
H6 H 0.4768 -0.1070 0.8466 0.024 Uiso 1 1 calc R U . . .
C12 C 0.04164(11) 0.33274(11) 1.04391(10) 0.01736(16) Uani 1 1 d . . . . .
C1 C 0.88983(11) 0.25509(11) 0.48231(11) 0.01709(16) Uani 1 1 d . . . . .
C11 C 0.08969(13) 0.15477(11) 1.08782(11) 0.02185(18) Uani 1 1 d . . . . .
H11A H -0.0067 0.0893 1.1415 0.026 Uiso 1 1 calc R U . . .
H11B H 0.1541 0.1212 1.1599 0.026 Uiso 1 1 calc R U . . .


_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 O1 2.0654(7) . ?
Co1 O1 2.0654(7) 2_656 ?
Co1 O2 2.0673(7) . ?
Co1 O2 2.0673(7) 2_656 ?
Co1 N1 2.1584(8) 2_656 ?
Co1 N1 2.1584(8) . ?
F1 C1 1.3385(10) . ?
F3 C1 1.3457(11) . ?
F2 C1 1.3310(11) . ?
F5 C5 1.3369(11) . ?
F6 C5 1.3341(11) . ?
O1 C2 1.2522(11) . ?
O2 C4 1.2601(11) . ?
F4 C5 1.3368(11) . ?
N1 C10 1.3457(11) . ?
N1 C6 1.3482(12) . ?
C2 C3 1.4031(12) . ?
C2 C1 1.5426(13) . ?
C4 C3 1.3982(12) . ?
C4 C5 1.5392(12) . ?
C10 C9 1.3908(13) . ?
C14 C13 1.3938(13) 2_567 ?
C14 C12 1.3947(13) . ?
C7 C6 1.3906(13) . ?
C7 C8 1.3971(13) . ?
C8 C9 1.3982(13) . ?
C8 C11 1.5197(13) . ?
C13 C14 1.3938(13) 2_567 ?
C13 C12 1.3965(13) . ?
C12 C11 1.5091(13) . ?

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
O1 Co1 O1 180.0 . 2_656 ?
O1 Co1 O2 88.51(3) . . ?
O1 Co1 O2 91.49(3) 2_656 . ?
O1 Co1 O2 91.49(3) . 2_656 ?
O1 Co1 O2 88.51(3) 2_656 2_656 ?
O2 Co1 O2 180.0 . 2_656 ?
O1 Co1 N1 90.11(3) . 2_656 ?
O1 Co1 N1 89.89(3) 2_656 2_656 ?
O2 Co1 N1 91.00(3) . 2_656 ?
O2 Co1 N1 89.01(3) 2_656 2_656 ?
O1 Co1 N1 89.88(3) . . ?
O1 Co1 N1 90.11(3) 2_656 . ?
O2 Co1 N1 89.00(3) . . ?
O2 Co1 N1 90.99(3) 2_656 . ?
N1 Co1 N1 180.0 2_656 . ?
C2 O1 Co1 125.09(6) . . ?
C4 O2 Co1 123.90(6) . . ?
C10 N1 C6 117.16(8) . . ?
C10 N1 Co1 120.90(6) . . ?
C6 N1 Co1 121.94(6) . . ?
O1 C2 C3 128.80(8) . . ?
O1 C2 C1 113.43(8) . . ?
C3 C2 C1 117.76(8) . . ?
O2 C4 C3 129.05(8) . . ?
O2 C4 C5 113.21(8) . . ?
C3 C4 C5 117.74(8) . . ?
C4 C3 C2 121.90(8) . . ?
N1 C10 C9 123.13(9) . . ?
C13 C14 C12 120.72(9) 2_567 . ?
C6 C7 C8 119.75(9) . . ?
C7 C8 C9 116.97(8) . . ?
C7 C8 C11 120.73(8) . . ?
C9 C8 C11 122.29(8) . . ?
C10 C9 C8 119.80(8) . . ?
C14 C13 C12 120.69(8) 2_567 . ?
F6 C5 F4 106.67(8) . . ?
F6 C5 F5 107.25(8) . . ?
F4 C5 F5 107.07(8) . . ?
F6 C5 C4 110.48(7) . . ?
F4 C5 C4 111.45(7) . . ?
F5 C5 C4 113.58(7) . . ?
N1 C6 C7 123.16(8) . . ?
C14 C12 C13 118.60(8) . . ?
C14 C12 C11 120.04(9) . . ?
C13 C12 C11 121.36(9) . . ?
F2 C1 F1 107.51(8) . . ?
F2 C1 F3 107.41(8) . . ?
F1 C1 F3 106.94(8) . . ?
F2 C1 C2 111.11(7) . . ?
F1 C1 C2 113.58(7) . . ?
F3 C1 C2 110.01(7) . . ?
C12 C11 C8 113.91(8) . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.099

