# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2083967'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2021-05-15 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_date             2020-04-07T10:25:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C30  Co2  N20  O10  W1'
_chemical_formula_sum            'C30 H34 Co2 N18 O8 W'
_chemical_formula_weight         1076.46

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.0143(13)
_cell_length_b                   12.8994(7)
_cell_length_c                   13.2566(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.340(2)
_cell_angle_gamma                90
_cell_volume                     3776.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3325
_cell_measurement_theta_min      2.596
_cell_measurement_theta_max      25.023
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128

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

_exptl_absorpt_coefficient_mu    3.982
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_number            15497
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             3325
_reflns_number_gt                2984
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   difmap

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+19.7456P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3325
_refine_ls_number_parameters     318
_refine_ls_number_restraints     15
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.136

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Co Co 0.3494 0.9721 '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'
W W -0.849 6.8722 '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'

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
W1 W 0.5 0.31320(2) 0.75 0.01451(10) Uani 1 2 d S T P . .
Co1 Co 0.37373(3) 0.37495(5) 0.35159(5) 0.01909(17) Uani 1 1 d . . . . .
N1 N 0.41617(19) 0.3844(3) 0.5146(3) 0.0199(9) Uani 1 1 d D . . . .
N4 N 0.4289(2) 0.1079(3) 0.6215(4) 0.0249(10) Uani 1 1 d . . . . .
N2 N 0.57096(19) 0.5165(3) 0.6868(3) 0.0206(9) Uani 1 1 d . . . . .
C4 C 0.4543(2) 0.1788(4) 0.6654(4) 0.0201(10) Uani 1 1 d . . . . .
N9 N 0.3012(2) 0.4723(3) 0.3675(4) 0.0252(10) Uani 1 1 d . . . . .
N7 N 0.30520(19) 0.2736(3) 0.3658(3) 0.0196(9) Uani 1 1 d . . . . .
C2 C 0.5468(2) 0.4473(4) 0.7115(4) 0.0178(10) Uani 1 1 d . . . . .
N6 N 0.3721(2) 0.1452(3) 0.3613(4) 0.0246(10) Uani 1 1 d . . . . .
N5 N 0.4116(2) 0.2233(4) 0.3553(4) 0.0272(10) Uani 1 1 d . . . . .
N8 N 0.24973(19) 0.4192(3) 0.3671(3) 0.0221(9) Uani 1 1 d . . . . .
N3 N 0.5961(2) 0.2353(4) 0.6222(4) 0.0353(12) Uani 1 1 d D . . . .
C3 C 0.5621(2) 0.2627(4) 0.6663(4) 0.0220(11) Uani 1 1 d . . . . .
C12 C 0.2512(2) 0.3103(4) 0.3681(4) 0.0221(11) Uani 1 1 d . . . . .
C8 C 0.3142(2) 0.1720(4) 0.3683(4) 0.0220(11) Uani 1 1 d . . . . .
C15 C 0.2879(3) 0.5714(4) 0.3745(5) 0.0292(12) Uani 1 1 d . . . . .
C7 C 0.3978(3) 0.0502(5) 0.3592(5) 0.0340(14) Uani 1 1 d D . . . .
C11 C 0.2037(2) 0.2468(4) 0.3718(4) 0.0243(11) Uani 1 1 d . . . . .
C14 C 0.2276(3) 0.5836(5) 0.3773(5) 0.0339(13) Uani 1 1 d . . . . .
C6 C 0.4543(3) 0.0667(5) 0.3524(5) 0.0364(14) Uani 1 1 d D . . . .
C9 C 0.2698(3) 0.1009(4) 0.3739(4) 0.0267(12) Uani 1 1 d . . . . .
C13 C 0.2047(2) 0.4858(5) 0.3727(5) 0.0280(12) Uani 1 1 d D . . . .
C10 C 0.2140(3) 0.1410(5) 0.3748(5) 0.0286(12) Uani 1 1 d . . . . .
C5 C 0.4616(3) 0.1744(5) 0.3513(5) 0.0324(13) Uani 1 1 d D . . . .
C1 C 0.4441(2) 0.3613(4) 0.5975(4) 0.0165(10) Uani 1 1 d . . . . .
O1S O 0.70990(19) 0.1605(4) 0.6062(4) 0.0395(10) Uani 1 1 d D . . . .
O1 O 0.3332(2) 0.3612(4) 0.1861(3) 0.0421(11) Uani 1 1 d D . . . .
O2S O 0.3926(3) -0.1051(4) 0.5571(5) 0.0628(15) Uani 1 1 d D . . A 1
O3S O 0.5815(3) 0.3659(5) 0.4263(5) 0.0702(16) Uani 1 1 d D . . B 1
H14 H 0.416(4) -0.144(6) 0.517(7) 0.084 Uiso 1 1 d D U . C 1
H15 H 0.407(4) -0.033(3) 0.574(7) 0.084 Uiso 1 1 d D U . D 1
H10 H 0.591(4) 0.311(4) 0.480(3) 0.084 Uiso 1 1 d D U . E 1
H7 H 0.169(2) 0.458(7) 0.376(7) 0.084 Uiso 1 1 d D U . . .
H6 H 0.167(4) 0.275(7) 0.374(7) 0.084 Uiso 1 1 d . U . . .
H3 H 0.375(3) -0.006(4) 0.365(7) 0.084 Uiso 1 1 d D U . . .
H4 H 0.282(4) 0.024(7) 0.375(7) 0.084 Uiso 1 1 d . U . . .
H9 H 0.317(4) 0.626(7) 0.377(7) 0.084 Uiso 1 1 d . U . . .
H1 H 0.496(3) 0.216(6) 0.353(7) 0.084 Uiso 1 1 d D U . . .
H5 H 0.181(4) 0.095(7) 0.370(7) 0.084 Uiso 1 1 d . U . . .
H2 H 0.485(3) 0.022(5) 0.361(7) 0.084 Uiso 1 1 d D U . . .
H8 H 0.204(4) 0.653(7) 0.380(7) 0.084 Uiso 1 1 d . U . . .
H12 H 0.685(3) 0.137(7) 0.539(4) 0.084 Uiso 1 1 d D U . . .
H13 H 0.673(2) 0.177(7) 0.623(7) 0.084 Uiso 1 1 d D U . . .
H17 H 0.357(4) 0.352(7) 0.137(6) 0.084 Uiso 1 1 d D U . . .
H16 H 0.2911(13) 0.360(7) 0.151(6) 0.084 Uiso 1 1 d D U . . .
H11 H 0.5776(17) 0.432(2) 0.462(5) 0.084 Uiso 1 1 d D 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
W1 C3 2.142(5) 2_656 ?
W1 C3 2.142(5) . ?
W1 C1 2.160(5) 2_656 ?
W1 C1 2.160(5) . ?
W1 C4 2.169(5) 2_656 ?
W1 C4 2.169(5) . ?
W1 C2 2.173(5) . ?
W1 C2 2.173(5) 2_656 ?
Co1 N2 2.051(4) 5_666 ?
Co1 N7 2.098(4) . ?
Co1 N1 2.109(4) . ?
Co1 O1 2.136(4) . ?
Co1 N5 2.137(5) . ?
Co1 N9 2.147(4) . ?
N1 C1 1.146(6) . ?
N4 C4 1.151(7) . ?
N2 C2 1.147(6) . ?
N9 C15 1.323(7) . ?
N9 N8 1.366(6) . ?
N7 C8 1.326(7) . ?
N7 C12 1.339(7) . ?
N6 C7 1.365(7) . ?
N6 N5 1.375(6) . ?
N6 C8 1.403(7) . ?
N5 C5 1.324(7) . ?
N8 C13 1.363(7) . ?
N8 C12 1.406(7) . ?
N3 C3 1.157(7) . ?
C12 C11 1.378(7) . ?
C8 C9 1.391(7) . ?
C15 C14 1.409(8) . ?
C15 H9 0.97(9) . ?
C7 C6 1.347(9) . ?
C7 H3 0.90(2) . ?
C11 C10 1.384(8) . ?
C11 H6 0.93(9) . ?
C14 C13 1.362(8) . ?
C14 H8 1.05(9) . ?
C6 C5 1.399(9) . ?
C6 H2 0.90(2) . ?
C9 C10 1.389(8) . ?
C9 H4 1.03(9) . ?
C13 H7 0.90(2) . ?
C10 H5 0.96(9) . ?
C5 H1 0.96(2) . ?
O1S H12 0.96(2) . ?
O1S H13 0.96(2) . ?
O1 H17 0.96(2) . ?
O1 H16 0.95(2) . ?
O2S H14 0.99(2) . ?
O2S H15 0.99(2) . ?
O3S H10 0.987(17) . ?
O3S H11 0.99(2) . ?

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
C3 W1 C3 144.6(3) 2_656 . ?
C3 W1 C1 84.88(19) 2_656 2_656 ?
C3 W1 C1 105.30(19) . 2_656 ?
C3 W1 C1 105.30(19) 2_656 . ?
C3 W1 C1 84.88(19) . . ?
C1 W1 C1 146.6(2) 2_656 . ?
C3 W1 C4 77.64(18) 2_656 2_656 ?
C3 W1 C4 74.22(19) . 2_656 ?
C1 W1 C4 70.77(18) 2_656 2_656 ?
C1 W1 C4 142.01(18) . 2_656 ?
C3 W1 C4 74.22(19) 2_656 . ?
C3 W1 C4 77.64(19) . . ?
C1 W1 C4 142.01(18) 2_656 . ?
C1 W1 C4 70.77(18) . . ?
C4 W1 C4 73.9(3) 2_656 . ?
C3 W1 C2 144.16(18) 2_656 . ?
C3 W1 C2 70.95(17) . . ?
C1 W1 C2 77.72(18) 2_656 . ?
C1 W1 C2 75.86(18) . . ?
C4 W1 C2 123.87(18) 2_656 . ?
C4 W1 C2 135.63(18) . . ?
C3 W1 C2 70.94(17) 2_656 2_656 ?
C3 W1 C2 144.16(18) . 2_656 ?
C1 W1 C2 75.86(18) 2_656 2_656 ?
C1 W1 C2 77.72(18) . 2_656 ?
C4 W1 C2 135.63(18) 2_656 2_656 ?
C4 W1 C2 123.87(18) . 2_656 ?
C2 W1 C2 74.5(2) . 2_656 ?
N2 Co1 N7 169.41(17) 5_666 . ?
N2 Co1 N1 94.23(16) 5_666 . ?
N7 Co1 N1 94.99(16) . . ?
N2 Co1 O1 85.65(17) 5_666 . ?
N7 Co1 O1 85.32(16) . . ?
N1 Co1 O1 177.88(18) . . ?
N2 Co1 N5 110.66(17) 5_666 . ?
N7 Co1 N5 74.91(17) . . ?
N1 Co1 N5 87.76(17) . . ?
O1 Co1 N5 90.30(19) . . ?
N2 Co1 N9 100.32(17) 5_666 . ?
N7 Co1 N9 74.38(16) . . ?
N1 Co1 N9 90.82(17) . . ?
O1 Co1 N9 91.29(18) . . ?
N5 Co1 N9 149.00(17) . . ?
C1 N1 Co1 160.2(4) . . ?
C2 N2 Co1 170.7(4) . 5_666 ?
N4 C4 W1 178.4(4) . . ?
C15 N9 N8 105.5(4) . . ?
C15 N9 Co1 140.6(4) . . ?
N8 N9 Co1 113.8(3) . . ?
C8 N7 C12 119.3(4) . . ?
C8 N7 Co1 120.1(3) . . ?
C12 N7 Co1 120.5(3) . . ?
N2 C2 W1 177.0(4) . . ?
C7 N6 N5 111.0(4) . . ?
C7 N6 C8 130.3(5) . . ?
N5 N6 C8 118.7(4) . . ?
C5 N5 N6 104.5(5) . . ?
C5 N5 Co1 142.0(4) . . ?
N6 N5 Co1 113.5(3) . . ?
C13 N8 N9 110.8(4) . . ?
C13 N8 C12 130.2(5) . . ?
N9 N8 C12 118.9(4) . . ?
N3 C3 W1 179.2(5) . . ?
N7 C12 C11 122.8(5) . . ?
N7 C12 N8 111.9(4) . . ?
C11 C12 N8 125.3(5) . . ?
N7 C8 C9 122.7(5) . . ?
N7 C8 N6 112.8(4) . . ?
C9 C8 N6 124.5(5) . . ?
N9 C15 C14 111.0(5) . . ?
N9 C15 H9 122(5) . . ?
C14 C15 H9 127(5) . . ?
C6 C7 N6 107.0(5) . . ?
C6 C7 H3 136(6) . . ?
N6 C7 H3 117(6) . . ?
C12 C11 C10 117.1(5) . . ?
C12 C11 H6 120(6) . . ?
C10 C11 H6 123(6) . . ?
C13 C14 C15 105.5(5) . . ?
C13 C14 H8 127(5) . . ?
C15 C14 H8 128(5) . . ?
C7 C6 C5 106.1(5) . . ?
C7 C6 H2 129(6) . . ?
C5 C6 H2 124(6) . . ?
C10 C9 C8 116.8(5) . . ?
C10 C9 H4 127(5) . . ?
C8 C9 H4 116(5) . . ?
C14 C13 N8 107.2(5) . . ?
C14 C13 H7 135(6) . . ?
N8 C13 H7 118(6) . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H5 119(6) . . ?
C9 C10 H5 120(6) . . ?
N5 C5 C6 111.5(5) . . ?
N5 C5 H1 117(6) . . ?
C6 C5 H1 131(6) . . ?
N1 C1 W1 176.9(4) . . ?
H12 O1S H13 86(7) . . ?
Co1 O1 H17 123(6) . . ?
Co1 O1 H16 127(6) . . ?
H17 O1 H16 111(8) . . ?
H14 O2S H15 114(8) . . ?
H10 O3S H11 108(3) . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2083968'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2021-05-15 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_date             2020-04-07T10:19:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C50  Br1  Co2  N30  O2  W1'
_chemical_formula_sum            'C30 H20 Br Co2 N18 O3 W'
_chemical_formula_weight         1062.26

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9910(15)
_cell_length_b                   12.8877(8)
_cell_length_c                   13.3285(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.6080(10)
_cell_angle_gamma                90
_cell_volume                     3742.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4298
_cell_measurement_theta_min      2.633
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2052

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

_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.331
_shelx_estimated_absorpt_T_max   0.517
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_number            13610
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             4298
_reflns_number_gt                3898
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   difmap

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+34.3370P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4298
_refine_ls_number_parameters     318
_refine_ls_number_restraints     17
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.068
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.186
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Br Br -0.2901 2.4595 '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'
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'
W W -0.849 6.8722 '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'

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
W1 W 0.5 0.32467(2) 0.75 0.01305(7) Uani 1 2 d S T P . .
Co1 Co 0.37128(2) 0.36423(4) 0.34031(4) 0.01681(12) Uani 1 1 d D . . . .
N1 N 0.41789(15) 0.3884(3) 0.5058(3) 0.0201(7) Uani 1 1 d . . . . .
N2 N 0.57423(15) 0.5270(3) 0.6978(3) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.54874(17) 0.4587(3) 0.7190(3) 0.0183(8) Uani 1 1 d . . . . .
N9 N 0.29739(16) 0.4538(3) 0.3584(3) 0.0215(7) Uani 1 1 d . . . . .
N7 N 0.30818(16) 0.2566(3) 0.3638(3) 0.0216(7) Uani 1 1 d . . . . .
N4 N 0.42807(16) 0.1210(3) 0.6167(3) 0.0243(8) Uani 1 1 d . . . . .
N8 N 0.24716(16) 0.3970(3) 0.3560(3) 0.0245(8) Uani 1 1 d . . . . .
C4 C 0.45404(17) 0.1907(3) 0.6633(3) 0.0169(8) Uani 1 1 d . . . . .
N6 N 0.38094(19) 0.1366(3) 0.3699(3) 0.0281(8) Uani 1 1 d . . . . .
C1 C 0.44543(17) 0.3709(3) 0.5920(3) 0.0158(7) Uani 1 1 d . . . . .
N5 N 0.41675(18) 0.2188(3) 0.3595(3) 0.0279(8) Uani 1 1 d . . . . .
C3 C 0.56320(19) 0.2721(3) 0.6710(3) 0.0230(9) Uani 1 1 d . . . . .
N3 N 0.5980(2) 0.2421(3) 0.6319(4) 0.0391(10) Uani 1 1 d . . . . .
C12 C 0.25407(19) 0.2883(3) 0.3642(3) 0.0221(9) Uani 1 1 d . . . . .
C8 C 0.3220(2) 0.1571(3) 0.3742(3) 0.0257(9) Uani 1 1 d . . . . .
C11 C 0.2084(2) 0.2221(4) 0.3744(4) 0.0327(11) Uani 1 1 d . . . . .
C13 C 0.2000(2) 0.4598(4) 0.3605(3) 0.0320(11) Uani 1 1 d . . . . .
C9 C 0.2810(3) 0.0828(4) 0.3869(3) 0.0328(11) Uani 1 1 d . . . . .
C15 C 0.2811(2) 0.5515(4) 0.3638(4) 0.0315(10) Uani 1 1 d . . . . .
C10 C 0.2241(3) 0.1175(4) 0.3860(4) 0.0377(12) Uani 1 1 d . . . . .
C14 C 0.2206(3) 0.5586(4) 0.3652(4) 0.0380(12) Uani 1 1 d . . . . .
C7 C 0.4121(3) 0.0451(4) 0.3781(4) 0.0428(14) Uani 1 1 d . . . . .
C5 C 0.4693(3) 0.1768(5) 0.3620(4) 0.0403(12) Uani 1 1 d . . . . .
C6 C 0.4687(3) 0.0686(5) 0.3728(4) 0.0481(15) Uani 1 1 d D . . . .
Br1 Br 0.31839(6) 0.33472(8) 0.13785(9) 0.0439(3) Uani 0.5 1 d . . P A 1
O1 O 0.3241(3) 0.3525(6) 0.1808(6) 0.0287(18) Uani 0.5 1 d D U P A 2
O1S O 0.2017(3) 0.3194(5) 0.0782(5) 0.0304(14) Uani 0.5 1 d . . P B 1
O2S O 0.1671(15) 0.276(3) -0.004(2) 0.120(9) Uani 0.25 1 d . U P C 2
O3S O 0.4100(12) 0.3559(19) 0.0692(15) 0.088(7) Uani 0.25 1 d . . P D 3
H1A H 0.357(3) 0.336(11) 0.152(9) 0.105 Uiso 0.5 1 d D U P E 2
H1B H 0.292(3) 0.307(6) 0.139(3) 0.105 Uiso 0.5 1 d D U P F 2
H5 H 0.5013(19) 0.227(3) 0.363(3) 0.007(10) Uiso 1 1 d . . . . .
H9 H 0.299(2) 0.014(4) 0.391(4) 0.027(13) Uiso 1 1 d . . . . .
H13 H 0.163(3) 0.428(5) 0.362(5) 0.048(17) Uiso 1 1 d . . . . .
H14 H 0.198(3) 0.624(5) 0.366(5) 0.057(18) Uiso 1 1 d . . . . .
H15 H 0.311(3) 0.606(5) 0.370(4) 0.041(15) Uiso 1 1 d . . . . .
H10 H 0.190(2) 0.063(4) 0.394(4) 0.042(15) Uiso 1 1 d . . . . .
H11 H 0.164(3) 0.248(5) 0.374(5) 0.057(18) Uiso 1 1 d . . . . .
H7 H 0.390(3) -0.015(5) 0.389(5) 0.06(2) Uiso 1 1 d . . . . .
H6 H 0.5068(19) 0.031(5) 0.377(5) 0.08(2) Uiso 1 1 d 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
W1 C4 2.158(4) . ?
W1 C4 2.158(4) 2_656 ?
W1 C3 2.158(4) . ?
W1 C3 2.158(4) 2_656 ?
W1 C1 2.163(4) . ?
W1 C1 2.163(4) 2_656 ?
W1 C2 2.169(4) 2_656 ?
W1 C2 2.169(4) . ?
Co1 N2 2.049(3) 5_666 ?
Co1 O1 2.062(8) . ?
Co1 N7 2.101(3) . ?
Co1 N5 2.121(4) . ?
Co1 N9 2.130(4) . ?
Co1 N1 2.145(3) . ?
Co1 Br1 2.6098(12) . ?
N1 C1 1.144(5) . ?
N2 C2 1.142(5) . ?
N9 C15 1.322(6) . ?
N9 N8 1.359(5) . ?
N7 C12 1.311(6) . ?
N7 C8 1.317(5) . ?
N4 C4 1.145(5) . ?
N8 C13 1.370(6) . ?
N8 C12 1.409(6) . ?
N6 C7 1.365(6) . ?
N6 N5 1.376(6) . ?
N6 C8 1.400(6) . ?
N5 C5 1.314(6) . ?
C3 N3 1.151(6) . ?
C12 C11 1.393(6) . ?
C8 C9 1.391(6) . ?
C11 C10 1.392(8) . ?
C11 H11 1.07(6) . ?
C13 C14 1.353(8) . ?
C13 H13 0.95(6) . ?
C9 C10 1.379(8) . ?
C9 H9 0.97(5) . ?
C15 C14 1.401(7) . ?
C15 H15 0.97(6) . ?
C10 H10 1.09(6) . ?
C14 H14 1.00(7) . ?
C7 C6 1.360(9) . ?
C7 H7 0.96(7) . ?
C5 C6 1.403(9) . ?
C5 H5 0.98(4) . ?
C6 H6 0.99(2) . ?
O1 H1A 0.972(5) . ?
O1 H1B 0.963(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
C4 W1 C4 73.64(19) . 2_656 ?
C4 W1 C3 77.20(15) . . ?
C4 W1 C3 73.69(15) 2_656 . ?
C4 W1 C3 73.69(15) . 2_656 ?
C4 W1 C3 77.20(15) 2_656 2_656 ?
C3 W1 C3 143.4(2) . 2_656 ?
C4 W1 C1 70.50(14) . . ?
C4 W1 C1 140.76(14) 2_656 . ?
C3 W1 C1 83.26(15) . . ?
C3 W1 C1 106.86(15) 2_656 . ?
C4 W1 C1 140.76(14) . 2_656 ?
C4 W1 C1 70.50(14) 2_656 2_656 ?
C3 W1 C1 106.86(15) . 2_656 ?
C3 W1 C1 83.26(15) 2_656 2_656 ?
C1 W1 C1 148.0(2) . 2_656 ?
C4 W1 C2 123.02(14) . 2_656 ?
C4 W1 C2 136.87(14) 2_656 2_656 ?
C3 W1 C2 144.32(16) . 2_656 ?
C3 W1 C2 71.79(16) 2_656 2_656 ?
C1 W1 C2 78.00(14) . 2_656 ?
C1 W1 C2 76.68(14) 2_656 2_656 ?
C4 W1 C2 136.86(14) . . ?
C4 W1 C2 123.02(14) 2_656 . ?
C3 W1 C2 71.79(16) . . ?
C3 W1 C2 144.32(15) 2_656 . ?
C1 W1 C2 76.68(14) . . ?
C1 W1 C2 78.00(14) 2_656 . ?
C2 W1 C2 74.5(2) 2_656 . ?
N2 Co1 O1 87.5(2) 5_666 . ?
N2 Co1 N7 173.82(13) 5_666 . ?
O1 Co1 N7 86.8(2) . . ?
N2 Co1 N5 108.52(15) 5_666 . ?
O1 Co1 N5 97.8(2) . . ?
N7 Co1 N5 74.70(15) . . ?
N2 Co1 N9 103.30(14) 5_666 . ?
O1 Co1 N9 88.9(2) . . ?
N7 Co1 N9 74.17(14) . . ?
N5 Co1 N9 147.69(15) . . ?
N2 Co1 N1 90.63(13) 5_666 . ?
O1 Co1 N1 175.6(2) . . ?
N7 Co1 N1 94.87(13) . . ?
N5 Co1 N1 86.51(14) . . ?
N9 Co1 N1 87.69(13) . . ?
N2 Co1 Br1 87.91(9) 5_666 . ?
N7 Co1 Br1 86.66(9) . . ?
N5 Co1 Br1 92.57(10) . . ?
N9 Co1 Br1 94.07(10) . . ?
N1 Co1 Br1 177.94(10) . . ?
C1 N1 Co1 159.9(3) . . ?
C2 N2 Co1 172.5(3) . 5_666 ?
N2 C2 W1 176.5(3) . . ?
C15 N9 N8 105.1(4) . . ?
C15 N9 Co1 140.5(3) . . ?
N8 N9 Co1 114.1(3) . . ?
C12 N7 C8 120.0(4) . . ?
C12 N7 Co1 119.7(3) . . ?
C8 N7 Co1 120.2(3) . . ?
N9 N8 C13 111.1(4) . . ?
N9 N8 C12 117.4(3) . . ?
C13 N8 C12 130.9(4) . . ?
N4 C4 W1 178.0(3) . . ?
C7 N6 N5 110.9(5) . . ?
C7 N6 C8 130.6(5) . . ?
N5 N6 C8 118.5(4) . . ?
N1 C1 W1 174.8(3) . . ?
C5 N5 N6 104.8(4) . . ?
C5 N5 Co1 141.3(4) . . ?
N6 N5 Co1 113.9(3) . . ?
N3 C3 W1 177.6(4) . . ?
N7 C12 C11 123.7(4) . . ?
N7 C12 N8 113.1(4) . . ?
C11 C12 N8 123.1(4) . . ?
N7 C8 C9 122.3(5) . . ?
N7 C8 N6 112.6(4) . . ?
C9 C8 N6 125.2(4) . . ?
C10 C11 C12 115.3(5) . . ?
C10 C11 H11 121(3) . . ?
C12 C11 H11 124(3) . . ?
C14 C13 N8 106.7(4) . . ?
C14 C13 H13 135(4) . . ?
N8 C13 H13 118(4) . . ?
C10 C9 C8 116.9(5) . . ?
C10 C9 H9 133(3) . . ?
C8 C9 H9 110(3) . . ?
N9 C15 C14 111.3(5) . . ?
N9 C15 H15 119(3) . . ?
C14 C15 H15 129(3) . . ?
C9 C10 C11 121.8(5) . . ?
C9 C10 H10 120(3) . . ?
C11 C10 H10 118(3) . . ?
C13 C14 C15 105.8(5) . . ?
C13 C14 H14 128(4) . . ?
C15 C14 H14 126(4) . . ?
C6 C7 N6 106.9(5) . . ?
C6 C7 H7 138(4) . . ?
N6 C7 H7 115(4) . . ?
N5 C5 C6 111.9(6) . . ?
N5 C5 H5 114(2) . . ?
C6 C5 H5 134(2) . . ?
C7 C6 C5 105.5(5) . . ?
C7 C6 H6 137(4) . . ?
C5 C6 H6 117(4) . . ?
Co1 O1 H1A 102(7) . . ?
Co1 O1 H1B 134(2) . . ?
H1A O1 H1B 101.5(7) . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2083969'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2021-05-15 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_date             2020-04-07T10:24:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C200  Co1  Dy1  N40  O5  W2'
_chemical_formula_sum            'C30 H20 Cl Co2 N18 O3 W'
_chemical_formula_weight         1017.8

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.1568(13)
_cell_length_b                   12.8536(7)
_cell_length_c                   13.3618(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.9440(10)
_cell_angle_gamma                90
_cell_volume                     3738.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3969
_cell_measurement_theta_min      3.144
_cell_measurement_theta_max      26.728
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980

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

_exptl_absorpt_coefficient_mu    4.077
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.279
_shelx_estimated_absorpt_T_max   0.599
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.026
_diffrn_reflns_number            12766
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.144
_diffrn_reflns_theta_max         26.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             3969
_reflns_number_gt                3694
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   difmap

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+41.8397P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3969
_refine_ls_number_parameters     318
_refine_ls_number_restraints     30
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.15
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.142

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
Co Co 0.3494 0.9721 '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'
W W -0.849 6.8722 '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'
Cl Cl 0.1484 0.1585 '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
W1 W 0.5 0.32585(2) 0.75 0.01462(9) Uani 1 2 d S T P . .
Co1 Co 0.36958(3) 0.36306(5) 0.33482(5) 0.01820(14) Uani 1 1 d D . . . .
N1 N 0.41847(18) 0.3893(3) 0.5016(3) 0.0219(8) Uani 1 1 d . . . . .
C1 C 0.4460(2) 0.3722(4) 0.5893(4) 0.0171(9) Uani 1 1 d . . . . .
N4 N 0.42606(19) 0.1217(3) 0.6151(3) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.57642(18) 0.5286(3) 0.7040(3) 0.0222(8) Uani 1 1 d . . . . .
C4 C 0.4526(2) 0.1918(4) 0.6624(4) 0.0185(9) Uani 1 1 d . . . . .
N9 N 0.29719(19) 0.4529(3) 0.3553(3) 0.0212(8) Uani 1 1 d . . . . .
N7 N 0.30813(19) 0.2548(3) 0.3610(3) 0.0219(8) Uani 1 1 d . . . . .
C2 C 0.5499(2) 0.4600(4) 0.7228(4) 0.0191(9) Uani 1 1 d . . . . .
N6 N 0.3814(2) 0.1353(3) 0.3685(3) 0.0263(9) Uani 1 1 d . . . . .
N5 N 0.4163(2) 0.2175(4) 0.3566(3) 0.0269(9) Uani 1 1 d . . . . .
N8 N 0.24709(19) 0.3955(4) 0.3535(3) 0.0247(9) Uani 1 1 d . . . . .
N3 N 0.5957(2) 0.2423(4) 0.6308(4) 0.0362(11) Uani 1 1 d . . . . .
C3 C 0.5617(2) 0.2729(4) 0.6702(4) 0.0236(10) Uani 1 1 d . . . . .
C12 C 0.2539(2) 0.2863(4) 0.3619(4) 0.0234(10) Uani 1 1 d . . . . .
C8 C 0.3228(3) 0.1545(4) 0.3733(4) 0.0250(11) Uani 1 1 d . . . . .
C15 C 0.2814(3) 0.5500(4) 0.3632(4) 0.0284(11) Uani 1 1 d . . . . .
C7 C 0.4132(3) 0.0447(5) 0.3770(5) 0.0393(15) Uani 1 1 d . . . . .
C11 C 0.2099(3) 0.2191(5) 0.3733(4) 0.0303(12) Uani 1 1 d . . . . .
C14 C 0.2213(3) 0.5583(5) 0.3662(4) 0.0352(13) Uani 1 1 d . . . . .
C6 C 0.4693(3) 0.0678(5) 0.3716(5) 0.0443(16) Uani 1 1 d D . . . .
C9 C 0.2830(3) 0.0804(4) 0.3876(4) 0.0316(13) Uani 1 1 d . . . . .
C13 C 0.2010(3) 0.4593(5) 0.3605(4) 0.0330(13) Uani 1 1 d . . . . .
C10 C 0.2260(3) 0.1144(5) 0.3867(4) 0.0354(14) Uani 1 1 d . . . . .
C5 C 0.4692(3) 0.1770(5) 0.3591(5) 0.0374(13) Uani 1 1 d . . . . .
Cl1 Cl 0.31562(17) 0.3340(3) 0.1451(3) 0.0356(7) Uani 0.5 1 d . U P A 1
O1 O 0.3227(7) 0.3526(13) 0.1730(10) 0.073(5) Uani 0.5 1 d D U P A 2
O1S O 0.1965(3) 0.3137(6) 0.0689(6) 0.0293(17) Uani 0.5 1 d . U P B 1
O2S O 0.1695(8) 0.2775(15) -0.0001(15) 0.042(4) Uani 0.25 1 d . U P C 2
O3S O 0.4139(12) 0.3568(16) 0.0738(17) 0.062(6) Uani 0.25 1 d . . P D 3
H1A H 0.350(3) 0.325(12) 0.139(8) 0.074 Uiso 0.5 1 d D U P E 2
H1B H 0.2826(17) 0.336(10) 0.124(3) 0.074 Uiso 0.5 1 d D U P F 2
H5 H 0.502(3) 0.227(5) 0.354(5) 0.034(17) Uiso 1 1 d . . . . .
H6 H 0.504(3) 0.022(6) 0.374(7) 0.08(3) Uiso 1 1 d D . . . .
H15 H 0.310(3) 0.610(5) 0.366(4) 0.022(14) Uiso 1 1 d . . . . .
H7 H 0.392(3) -0.013(7) 0.388(6) 0.06(2) Uiso 1 1 d . . . . .
H9 H 0.297(3) 0.009(5) 0.395(5) 0.027(15) Uiso 1 1 d . . . . .
H11 H 0.169(3) 0.243(5) 0.380(5) 0.039(18) Uiso 1 1 d . . . . .
H13 H 0.163(3) 0.428(5) 0.363(5) 0.033(16) Uiso 1 1 d . . . . .
H14 H 0.202(3) 0.626(5) 0.372(5) 0.034(16) Uiso 1 1 d . . . . .
H10 H 0.189(4) 0.064(7) 0.389(7) 0.08(3) Uiso 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
W1 C4 2.160(5) 2_656 ?
W1 C4 2.160(5) . ?
W1 C3 2.163(5) . ?
W1 C3 2.163(5) 2_656 ?
W1 C1 2.167(5) . ?
W1 C1 2.167(5) 2_656 ?
W1 C2 2.174(5) 2_656 ?
W1 C2 2.174(5) . ?
Co1 N2 2.053(4) 5_666 ?
Co1 O1 2.066(12) . ?
Co1 N7 2.103(4) . ?
Co1 N9 2.129(4) . ?
Co1 N5 2.131(4) . ?
Co1 N1 2.154(4) . ?
Co1 Cl1 2.442(4) . ?
N1 C1 1.148(6) . ?
N4 C4 1.151(6) . ?
N2 C2 1.150(6) . ?
N9 C15 1.315(7) . ?
N9 N8 1.368(6) . ?
N7 C12 1.324(7) . ?
N7 C8 1.328(6) . ?
N6 C7 1.360(7) . ?
N6 N5 1.373(6) . ?
N6 C8 1.402(7) . ?
N5 C5 1.320(7) . ?
N8 C13 1.375(7) . ?
N8 C12 1.412(7) . ?
N3 C3 1.156(7) . ?
C12 C11 1.384(7) . ?
C8 C9 1.384(7) . ?
C15 C14 1.409(8) . ?
C15 H15 1.00(6) . ?
C7 C6 1.358(10) . ?
C7 H7 0.92(8) . ?
C11 C10 1.391(9) . ?
C11 H11 1.02(7) . ?
C14 C13 1.350(9) . ?
C14 H14 0.99(7) . ?
C6 C5 1.413(9) . ?
C6 H6 0.99(2) . ?
C9 C10 1.387(9) . ?
C9 H9 0.97(6) . ?
C13 H13 0.98(6) . ?
C10 H10 1.08(9) . ?
C5 H5 1.01(7) . ?
O1 H1A 0.95(2) . ?
O1 H1B 0.960(2) . ?

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
C4 W1 C4 74.2(2) 2_656 . ?
C4 W1 C3 73.59(18) 2_656 . ?
C4 W1 C3 77.33(18) . . ?
C4 W1 C3 77.33(18) 2_656 2_656 ?
C4 W1 C3 73.59(18) . 2_656 ?
C3 W1 C3 143.3(3) . 2_656 ?
C4 W1 C1 140.43(17) 2_656 . ?
C4 W1 C1 70.59(17) . . ?
C3 W1 C1 81.52(18) . . ?
C3 W1 C1 108.68(18) 2_656 . ?
C4 W1 C1 70.59(17) 2_656 2_656 ?
C4 W1 C1 140.42(17) . 2_656 ?
C3 W1 C1 108.68(18) . 2_656 ?
C3 W1 C1 81.52(18) 2_656 2_656 ?
C1 W1 C1 148.1(2) . 2_656 ?
C4 W1 C2 137.96(17) 2_656 2_656 ?
C4 W1 C2 121.50(17) . 2_656 ?
C3 W1 C2 144.07(19) . 2_656 ?
C3 W1 C2 71.89(18) 2_656 2_656 ?
C1 W1 C2 77.75(17) . 2_656 ?
C1 W1 C2 77.06(16) 2_656 2_656 ?
C4 W1 C2 121.50(17) 2_656 . ?
C4 W1 C2 137.96(17) . . ?
C3 W1 C2 71.90(18) . . ?
C3 W1 C2 144.07(19) 2_656 . ?
C1 W1 C2 77.06(16) . . ?
C1 W1 C2 77.75(17) 2_656 . ?
C2 W1 C2 75.0(2) 2_656 . ?
N2 Co1 O1 85.9(5) 5_666 . ?
N2 Co1 N7 174.77(16) 5_666 . ?
O1 Co1 N7 89.2(5) . . ?
N2 Co1 N9 103.80(16) 5_666 . ?
O1 Co1 N9 90.8(5) . . ?
N7 Co1 N9 74.38(16) . . ?
N2 Co1 N5 107.77(17) 5_666 . ?
O1 Co1 N5 98.5(5) . . ?
N7 Co1 N5 74.78(17) . . ?
N9 Co1 N5 147.61(17) . . ?
N2 Co1 N1 90.27(16) 5_666 . ?
O1 Co1 N1 174.7(5) . . ?
N7 Co1 N1 94.49(15) . . ?
N9 Co1 N1 86.62(15) . . ?
N5 Co1 N1 86.15(16) . . ?
N2 Co1 Cl1 88.95(14) 5_666 . ?
N7 Co1 Cl1 86.31(14) . . ?
N9 Co1 Cl1 94.00(14) . . ?
N5 Co1 Cl1 93.66(15) . . ?
N1 Co1 Cl1 179.10(14) . . ?
C1 N1 Co1 159.8(4) . . ?
N1 C1 W1 174.7(4) . . ?
C2 N2 Co1 172.7(4) . 5_666 ?
N4 C4 W1 178.4(4) . . ?
C15 N9 N8 104.8(4) . . ?
C15 N9 Co1 141.1(4) . . ?
N8 N9 Co1 113.9(3) . . ?
C12 N7 C8 120.0(5) . . ?
C12 N7 Co1 119.7(3) . . ?
C8 N7 Co1 120.2(4) . . ?
N2 C2 W1 176.6(4) . . ?
C7 N6 N5 110.2(5) . . ?
C7 N6 C8 130.6(5) . . ?
N5 N6 C8 119.1(4) . . ?
C5 N5 N6 105.7(5) . . ?
C5 N5 Co1 140.7(4) . . ?
N6 N5 Co1 113.6(3) . . ?
N9 N8 C13 110.5(5) . . ?
N9 N8 C12 117.6(4) . . ?
C13 N8 C12 131.0(5) . . ?
N3 C3 W1 177.5(5) . . ?
N7 C12 C11 123.1(5) . . ?
N7 C12 N8 112.6(4) . . ?
C11 C12 N8 124.3(5) . . ?
N7 C8 C9 122.0(5) . . ?
N7 C8 N6 112.1(4) . . ?
C9 C8 N6 125.8(5) . . ?
N9 C15 C14 112.3(5) . . ?
N9 C15 H15 123(3) . . ?
C14 C15 H15 125(3) . . ?
C6 C7 N6 107.9(6) . . ?
C6 C7 H7 139(5) . . ?
N6 C7 H7 113(5) . . ?
C12 C11 C10 116.3(5) . . ?
C12 C11 H11 124(4) . . ?
C10 C11 H11 120(4) . . ?
C13 C14 C15 104.7(5) . . ?
C13 C14 H14 132(4) . . ?
C15 C14 H14 123(4) . . ?
C7 C6 C5 105.1(5) . . ?
C7 C6 H6 131(5) . . ?
C5 C6 H6 124(5) . . ?
C8 C9 C10 117.3(5) . . ?
C8 C9 H9 117(4) . . ?
C10 C9 H9 126(3) . . ?
C14 C13 N8 107.7(5) . . ?
C14 C13 H13 133(4) . . ?
N8 C13 H13 119(4) . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10 124(5) . . ?
C11 C10 H10 114(5) . . ?
N5 C5 C6 111.0(6) . . ?
N5 C5 H5 117(4) . . ?
C6 C5 H5 132(4) . . ?
Co1 O1 H1A 109(6) . . ?
Co1 O1 H1B 140(3) . . ?
H1A O1 H1B 103.3(16) . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
