# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_10a
_audit_block_doi                 10.5517/ccdc.csd.cc24xv42
_database_code_depnum_ccdc_archive 'CCDC 1993924'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12117558.v1 2020
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H20 N8 S'
_chemical_formula_sum            'C25 H20 N8 S'
_chemical_formula_weight         464.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1305(7)
_cell_length_b                   10.1117(3)
_cell_length_c                   29.9520(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4582.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2807
_cell_measurement_theta_min      4.1420
_cell_measurement_theta_max      74.6610

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            14281
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         4.153
_diffrn_reflns_theta_max         75.831
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4701
_reflns_number_gt                3298
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1600P)²+1.3907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4701
_refine_ls_number_parameters     307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2784
_refine_ls_wR_factor_gt          0.2492
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.3089(3) 0.0182(3) 0.40523(11) 0.0794(11) Uani 1 1 d . . . . .
S1 S 0.21709(11) 0.10015(13) 0.42415(4) 0.1090(5) Uani 1 1 d . . . . .
N1 N 0.3863(2) 0.0596(3) 0.42614(9) 0.0787(8) Uani 1 1 d . . . . .
C2 C 0.2816(5) 0.1900(4) 0.45982(12) 0.121(2) Uani 1 1 d D . . . .
C3 C 0.2575(6) 0.2914(5) 0.48887(16) 0.201(5) Uani 1 1 d D . . . .
H3 H 0.198663 0.317175 0.490926 0.242 Uiso 1 1 calc R U . . .
C4 C 0.3206(6) 0.3537(7) 0.51461(19) 0.247(8) Uani 1 1 d D . . . .
H4 H 0.305736 0.418473 0.535342 0.296 Uiso 1 1 calc R U . . .
C5 C 0.4076(6) 0.3144(7) 0.50785(19) 0.238(7) Uani 1 1 d D . . . .
H5 H 0.451115 0.359505 0.523640 0.285 Uiso 1 1 calc R U . . .
C6 C 0.4355(5) 0.2135(6) 0.47954(16) 0.185(4) Uani 1 1 d D . . . .
H6 H 0.494410 0.188186 0.477411 0.222 Uiso 1 1 calc R U . . .
C7 C 0.3689(4) 0.1526(5) 0.45453(13) 0.124(2) Uani 1 1 d D . . . .
N2 N 0.3031(2) -0.0787(3) 0.37408(10) 0.0701(7) Uani 1 1 d . . . . .
C8_1 C 0.3836(3) -0.1337(3) 0.35545(11) 0.0737(9) Uani 1 1 d . . . . .
H8A_1 H 0.375821 -0.228016 0.351057 0.088 Uiso 1 1 calc R U . . .
H8B_1 H 0.431471 -0.121391 0.376613 0.088 Uiso 1 1 calc R U . . .
C9_1 C 0.4087(2) -0.0714(3) 0.31187(11) 0.0624(7) Uani 1 1 d . . . . .
C10_1 C 0.4267(2) -0.1287(3) 0.27201(10) 0.0622(7) Uani 1 1 d . . . . .
H10_1 H 0.429398 -0.218662 0.265728 0.075 Uiso 1 1 calc R U . . .
N3_1 N 0.4110(2) 0.0621(3) 0.30650(10) 0.0731(8) Uani 1 1 d . . . . .
N4_1 N 0.4294(2) 0.0893(2) 0.26471(10) 0.0699(7) Uani 1 1 d . . . . .
N5_1 N 0.43965(16) -0.0277(2) 0.24337(8) 0.0566(6) Uani 1 1 d . . . . .
C12_1 C 0.4540(2) -0.0313(3) 0.19642(10) 0.0586(7) Uani 1 1 d . . . . .
C13_1 C 0.4859(2) -0.1455(3) 0.17699(11) 0.0639(7) Uani 1 1 d . . . . .
H13_1 H 0.500389 -0.218174 0.194557 0.077 Uiso 1 1 calc R U . . .
C14_1 C 0.4959(3) -0.1507(4) 0.13147(12) 0.0773(9) Uani 1 1 d . . . . .
H14_1 H 0.515702 -0.228265 0.118109 0.093 Uiso 1 1 calc R U . . .
C15_1 C 0.4770(3) -0.0429(4) 0.10560(13) 0.0916(12) Uani 1 1 d . . . . .
H15_1 H 0.483875 -0.047194 0.074782 0.110 Uiso 1 1 calc R U . . .
C16_1 C 0.4480(4) 0.0716(4) 0.12530(14) 0.0982(14) Uani 1 1 d . . . . .
H16_1 H 0.437095 0.145727 0.107760 0.118 Uiso 1 1 calc R U . . .
C17_1 C 0.4347(3) 0.0781(3) 0.17070(12) 0.0773(10) Uani 1 1 d . . . . .
H17_1 H 0.413057 0.154947 0.183811 0.093 Uiso 1 1 calc R U . . .
C8_2 C 0.2198(3) -0.1196(4) 0.35453(13) 0.0800(10) Uani 1 1 d . . . . .
H8A_2 H 0.172191 -0.090092 0.373766 0.096 Uiso 1 1 calc R U . . .
H8B_2 H 0.218097 -0.215424 0.353713 0.096 Uiso 1 1 calc R U . . .
C9_2 C 0.2034(2) -0.0681(3) 0.30826(13) 0.0675(8) Uani 1 1 d . . . . .
C10_2 C 0.2047(2) -0.1349(3) 0.26909(12) 0.0659(8) Uani 1 1 d . . . . .
H10_2 H 0.214857 -0.224819 0.265148 0.079 Uiso 1 1 calc R U . . .
N3_2 N 0.1853(2) 0.0608(3) 0.29922(11) 0.0746(8) Uani 1 1 d . . . . .
N4_2 N 0.1758(2) 0.0758(2) 0.25611(10) 0.0715(7) Uani 1 1 d . . . . .
N5_2 N 0.18828(16) -0.0452(2) 0.23703(10) 0.0588(6) Uani 1 1 d . . . . .
C12_2 C 0.1849(2) -0.0607(3) 0.19013(12) 0.0617(7) Uani 1 1 d . . . . .
C13_2 C 0.2379(3) -0.1550(4) 0.16998(14) 0.0779(10) Uani 1 1 d . . . . .
H13_2 H 0.274942 -0.208204 0.187047 0.094 Uiso 1 1 calc R U . . .
C14_2 C 0.2349(3) -0.1689(5) 0.12385(16) 0.0965(13) Uani 1 1 d . . . . .
H14_2 H 0.271217 -0.230404 0.109828 0.116 Uiso 1 1 calc R U . . .
C15_2 C 0.1789(4) -0.0927(5) 0.09897(15) 0.0974(13) Uani 1 1 d . . . . .
H15_2 H 0.176580 -0.103161 0.068142 0.117 Uiso 1 1 calc R U . . .
C16_2 C 0.1259(4) -0.0005(5) 0.11950(16) 0.0970(13) Uani 1 1 d . . . . .
H16_2 H 0.087757 0.050954 0.102432 0.116 Uiso 1 1 calc R U . . .
C17_2 C 0.1288(3) 0.0166(4) 0.16531(13) 0.0783(10) Uani 1 1 d . . . . .
H17_2 H 0.093164 0.079498 0.179091 0.094 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
C1 N2 1.356(4) . ?
C1 N1 1.392(5) . ?
C1 S1 1.714(4) . ?
S1 C2 1.708(6) . ?
N1 C7 1.295(6) . ?
C2 C7 1.383(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.379(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.392(5) . ?
C6 C7 1.398(4) . ?
N2 C8_2 1.449(5) . ?
N2 C8_1 1.451(5) . ?
C8_1 C9_1 1.498(5) . ?
C9_1 C10_1 1.355(4) . ?
C9_1 N3_1 1.360(4) . ?
C10_1 N5_1 1.348(4) . ?
N3_1 N4_1 1.311(4) . ?
N4_1 N5_1 1.354(3) . ?
N5_1 C12_1 1.423(4) . ?
C12_1 C17_1 1.379(4) . ?
C12_1 C13_1 1.381(4) . ?
C13_1 C14_1 1.373(5) . ?
C14_1 C15_1 1.368(6) . ?
C15_1 C16_1 1.372(6) . ?
C16_1 C17_1 1.376(6) . ?
C8_2 C9_2 1.501(5) . ?
C9_2 C10_2 1.354(5) . ?
C9_2 N3_2 1.359(4) . ?
C10_2 N5_2 1.344(4) . ?
N3_2 N4_2 1.308(4) . ?
N4_2 N5_2 1.363(3) . ?
N5_2 C12_2 1.415(4) . ?
C12_2 C17_2 1.373(5) . ?
C12_2 C13_2 1.384(5) . ?
C13_2 C14_2 1.390(6) . ?
C14_2 C15_2 1.367(7) . ?
C15_2 C16_2 1.375(7) . ?
C16_2 C17_2 1.383(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 125.6(4) . . ?
N2 C1 S1 121.6(3) . . ?
N1 C1 S1 112.8(3) . . ?
C2 S1 C1 90.0(2) . . ?
C7 N1 C1 110.0(4) . . ?
C7 C2 C3 121.5(7) . . ?
C7 C2 S1 109.2(3) . . ?
C3 C2 S1 129.3(6) . . ?
C4 C3 C2 120.3(7) . . ?
C3 C4 C5 116.3(6) . . ?
C4 C5 C6 125.8(7) . . ?
C5 C6 C7 115.5(6) . . ?
N1 C7 C2 117.9(4) . . ?
N1 C7 C6 121.7(6) . . ?
C2 C7 C6 120.4(6) . . ?
C1 N2 C8_2 122.7(3) . . ?
C1 N2 C8_1 119.1(3) . . ?
C8_2 N2 C8_1 117.7(3) . . ?
N2 C8_1 C9_1 112.8(3) . . ?
C10_1 C9_1 N3_1 108.4(3) . . ?
C10_1 C9_1 C8_1 129.7(3) . . ?
N3_1 C9_1 C8_1 121.8(3) . . ?
N5_1 C10_1 C9_1 105.4(3) . . ?
N4_1 N3_1 C9_1 109.0(3) . . ?
N3_1 N4_1 N5_1 107.0(2) . . ?
C10_1 N5_1 N4_1 110.2(2) . . ?
C10_1 N5_1 C12_1 129.2(2) . . ?
N4_1 N5_1 C12_1 120.4(2) . . ?
C17_1 C12_1 C13_1 120.6(3) . . ?
C17_1 C12_1 N5_1 120.0(3) . . ?
C13_1 C12_1 N5_1 119.4(3) . . ?
C14_1 C13_1 C12_1 119.3(3) . . ?
C15_1 C14_1 C13_1 120.6(3) . . ?
C14_1 C15_1 C16_1 119.7(4) . . ?
C15_1 C16_1 C17_1 120.8(4) . . ?
C16_1 C17_1 C12_1 118.9(3) . . ?
N2 C8_2 C9_2 114.8(3) . . ?
C10_2 C9_2 N3_2 108.0(3) . . ?
C10_2 C9_2 C8_2 128.7(3) . . ?
N3_2 C9_2 C8_2 123.3(3) . . ?
N5_2 C10_2 C9_2 106.3(3) . . ?
N4_2 N3_2 C9_2 109.3(3) . . ?
N3_2 N4_2 N5_2 107.1(2) . . ?
C10_2 N5_2 N4_2 109.4(3) . . ?
C10_2 N5_2 C12_2 129.9(3) . . ?
N4_2 N5_2 C12_2 120.7(3) . . ?
C17_2 C12_2 C13_2 121.0(3) . . ?
C17_2 C12_2 N5_2 119.8(3) . . ?
C13_2 C12_2 N5_2 119.3(3) . . ?
C12_2 C13_2 C14_2 119.0(4) . . ?
C15_2 C14_2 C13_2 120.3(4) . . ?
C14_2 C15_2 C16_2 120.0(4) . . ?
C15_2 C16_2 C17_2 120.7(4) . . ?
C12_2 C17_2 C16_2 119.0(4) . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_8aCu
_audit_block_doi                 10.5517/ccdc.csd.cc24xv64
_database_code_depnum_ccdc_archive 'CCDC 1993926'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12117558.v1 2020
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Cu N12 2+, 2(B F4 -)'
_chemical_formula_sum            'C38 H32 B2 Cu F8 N12'
_chemical_formula_weight         893.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   8.7077(12)
_cell_length_b                   10.2766(13)
_cell_length_c                   11.6856(13)
_cell_angle_alpha                72.850(11)
_cell_angle_beta                 75.004(11)
_cell_angle_gamma                86.999(11)
_cell_volume                     964.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1483
_cell_measurement_theta_min      4.1030
_cell_measurement_theta_max      72.8950

_exptl_crystal_description       cube
_exptl_crystal_colour            light-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             455
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.560
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            8434
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.095
_diffrn_reflns_theta_max         75.921
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3958
_reflns_number_gt                2381
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1292P)²+0.0540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3958
_refine_ls_number_parameters     305
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2821
_refine_ls_wR_factor_gt          0.2147
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cu1 Cu 0.500000 0.500000 0.500000 0.0591(3) Uani 1 2 d S . P . .
C1_1 C 0.6895(6) 0.7448(5) 0.4410(5) 0.0588(11) Uani 1 1 d . . . . .
C2_1 C 0.7330(7) 0.8711(6) 0.4464(6) 0.0711(14) Uani 1 1 d . . . . .
H2_1 H 0.812508 0.925096 0.383326 0.085 Uiso 1 1 calc R U . . .
C3_1 C 0.6574(8) 0.9136(6) 0.5451(7) 0.0826(18) Uani 1 1 d . . . . .
H3_1 H 0.685851 0.997155 0.550601 0.099 Uiso 1 1 calc R U . . .
C4_1 C 0.5384(8) 0.8338(6) 0.6378(6) 0.0770(15) Uani 1 1 d . . . . .
H4_1 H 0.487870 0.861000 0.707137 0.092 Uiso 1 1 calc R U . . .
C5_1 C 0.4971(7) 0.7134(6) 0.6245(5) 0.0680(13) Uani 1 1 d . . . . .
H5_1 H 0.415629 0.659481 0.685595 0.082 Uiso 1 1 calc R U . . .
N1_1 N 0.5691(5) 0.6707(4) 0.5276(4) 0.0593(9) Uani 1 1 d . . . . .
C1_2 C 0.8324(6) 0.5589(5) 0.3742(5) 0.0583(11) Uani 1 1 d . . . . .
C2_2 C 0.9895(6) 0.5345(7) 0.3218(5) 0.0717(14) Uani 1 1 d . . . . .
H2_2 H 1.057034 0.605145 0.266054 0.086 Uiso 1 1 calc R U . . .
C3_2 C 1.0429(7) 0.4046(8) 0.3537(7) 0.0824(17) Uani 1 1 d . . . . .
H3_2 H 1.146108 0.385118 0.316939 0.099 Uiso 1 1 calc R U . . .
C4_2 C 0.9418(7) 0.3015(7) 0.4417(6) 0.0778(15) Uani 1 1 d . . . . .
H4_2 H 0.977384 0.213087 0.465787 0.093 Uiso 1 1 calc R U . . .
C5_2 C 0.7899(6) 0.3323(6) 0.4920(6) 0.0677(12) Uani 1 1 d . . . . .
H5_2 H 0.723234 0.264574 0.552958 0.081 Uiso 1 1 calc R U . . .
N1_2 N 0.7341(5) 0.4582(5) 0.4556(4) 0.0619(10) Uani 1 1 d . . . . .
N2 N 0.7778(5) 0.6928(5) 0.3457(4) 0.0617(10) Uani 1 1 d . . . . .
C8 C 0.7720(7) 0.7641(6) 0.2186(5) 0.0732(15) Uani 1 1 d . . . . .
H8A H 0.866834 0.745403 0.161243 0.088 Uiso 1 1 calc R U . . .
H8B H 0.769327 0.861539 0.206992 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6263(6) 0.7187(5) 0.1914(5) 0.0636(12) Uani 1 1 d . . . . .
C10 C 0.5723(7) 0.7593(6) 0.0874(5) 0.0696(14) Uani 1 1 d . . . . .
H10 H 0.616504 0.825990 0.013904 0.083 Uiso 1 1 calc R U . . .
N3 N 0.5256(5) 0.6185(5) 0.2770(4) 0.0693(12) Uani 1 1 d . . . . .
N4 N 0.4122(6) 0.5958(5) 0.2290(4) 0.0697(12) Uani 1 1 d . . . . .
N5 N 0.4399(5) 0.6813(5) 0.1143(4) 0.0634(10) Uani 1 1 d . . . . .
C12 C 0.3380(7) 0.6801(6) 0.0378(5) 0.0699(14) Uani 1 1 d . . . . .
C13 C 0.2755(9) 0.8027(8) -0.0177(7) 0.0885(18) Uani 1 1 d . . . . .
H13 H 0.301757 0.883414 -0.005737 0.106 Uiso 1 1 calc R U . . .
C14 C 0.1733(11) 0.8025(11) -0.0912(8) 0.112(3) Uani 1 1 d . . . . .
H14 H 0.131139 0.883835 -0.129513 0.135 Uiso 1 1 calc R U . . .
C15 C 0.1343(10) 0.6831(13) -0.1076(8) 0.111(3) Uani 1 1 d . . . . .
H15 H 0.065769 0.683704 -0.156934 0.134 Uiso 1 1 calc R U . . .
C16 C 0.1962(9) 0.5613(11) -0.0511(8) 0.099(3) Uani 1 1 d . . . . .
H16 H 0.168906 0.480926 -0.063178 0.118 Uiso 1 1 calc R U . . .
C17 C 0.2986(7) 0.5577(8) 0.0235(7) 0.0798(16) Uani 1 1 d . . . . .
H17 H 0.339241 0.475944 0.062414 0.096 Uiso 1 1 calc R U . . .
B1_1 B 0.1794(10) 0.0251(9) 0.2237(8) 0.099(5) Uani 0.533(11) 1 d G U P A 1
F1_1 F 0.2065(17) 0.1719(10) 0.1786(10) 0.163(6) Uani 0.533(11) 1 d G U P A 1
F2_1 F 0.0855(15) -0.0159(16) 0.1533(13) 0.191(9) Uani 0.533(11) 1 d G . P A 1
F3_1 F 0.3313(13) -0.0422(15) 0.2091(17) 0.172(8) Uani 0.533(11) 1 d G U P A 1
F4_1 F 0.0943(17) -0.0133(14) 0.3540(8) 0.163(7) Uani 0.533(11) 1 d G U P A 1
B1_2 B 0.1726(11) -0.0112(9) 0.2154(9) 0.097(5) Uani 0.467(11) 1 d G U P A 2
F1_2 F 0.3375(12) -0.0111(16) 0.2208(17) 0.157(8) Uani 0.467(11) 1 d G U P A 2
F2_2 F 0.1142(18) -0.1508(10) 0.2487(12) 0.181(9) Uani 0.467(11) 1 d G . P A 2
F3_2 F 0.0770(16) 0.0567(14) 0.3016(12) 0.139(6) Uani 0.467(11) 1 d G U P A 2
F4_2 F 0.1616(16) 0.0605(14) 0.0905(9) 0.137(5) Uani 0.467(11) 1 d G U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1_1 2.022(4) 2_666 ?
Cu1 N1_1 2.022(4) . ?
Cu1 N1_2 2.025(4) . ?
Cu1 N1_2 2.025(4) 2_666 ?
C1_1 N1_1 1.336(6) . ?
C1_1 C2_1 1.395(7) . ?
C1_1 N2 1.408(7) . ?
C2_1 C3_1 1.353(10) . ?
C3_1 C4_1 1.380(10) . ?
C4_1 C5_1 1.369(8) . ?
C5_1 N1_1 1.328(7) . ?
C1_2 N1_2 1.341(6) . ?
C1_2 C2_2 1.390(7) . ?
C1_2 N2 1.404(7) . ?
C2_2 C3_2 1.367(10) . ?
C3_2 C4_2 1.393(10) . ?
C4_2 C5_2 1.363(8) . ?
C5_2 N1_2 1.345(7) . ?
N2 C8 1.464(7) . ?
C8 C9 1.512(8) . ?
C9 C10 1.360(8) . ?
C9 N3 1.365(6) . ?
C10 N5 1.353(7) . ?
N3 N4 1.316(7) . ?
N4 N5 1.337(7) . ?
N5 C12 1.416(8) . ?
C12 C17 1.389(9) . ?
C12 C13 1.390(10) . ?
C13 C14 1.389(11) . ?
C14 C15 1.369(13) . ?
C15 C16 1.385(13) . ?
C16 C17 1.391(11) . ?
B1_1 F2_1 1.4538 . ?
B1_1 F3_1 1.4539 . ?
B1_1 F4_1 1.4539 . ?
B1_1 F1_1 1.4539 . ?
B1_2 F4_2 1.4538 . ?
B1_2 F2_2 1.4538 . ?
B1_2 F1_2 1.4539 . ?
B1_2 F3_2 1.4539 . ?

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
N1_1 Cu1 N1_1 180.0 2_666 . ?
N1_1 Cu1 N1_2 93.64(17) 2_666 . ?
N1_1 Cu1 N1_2 86.36(17) . . ?
N1_1 Cu1 N1_2 86.36(17) 2_666 2_666 ?
N1_1 Cu1 N1_2 93.64(17) . 2_666 ?
N1_2 Cu1 N1_2 180.0 . 2_666 ?
N1_1 C1_1 C2_1 120.8(5) . . ?
N1_1 C1_1 N2 119.8(4) . . ?
C2_1 C1_1 N2 119.4(5) . . ?
C3_1 C2_1 C1_1 118.7(5) . . ?
C2_1 C3_1 C4_1 120.4(5) . . ?
C5_1 C4_1 C3_1 118.0(6) . . ?
N1_1 C5_1 C4_1 122.4(5) . . ?
C5_1 N1_1 C1_1 119.6(5) . . ?
C5_1 N1_1 Cu1 123.1(3) . . ?
C1_1 N1_1 Cu1 117.3(4) . . ?
N1_2 C1_2 C2_2 121.3(5) . . ?
N1_2 C1_2 N2 119.4(4) . . ?
C2_2 C1_2 N2 119.2(5) . . ?
C3_2 C2_2 C1_2 118.7(5) . . ?
C2_2 C3_2 C4_2 119.7(6) . . ?
C5_2 C4_2 C3_2 118.9(7) . . ?
N1_2 C5_2 C4_2 121.6(6) . . ?
C1_2 N1_2 C5_2 119.7(4) . . ?
C1_2 N1_2 Cu1 116.9(4) . . ?
C5_2 N1_2 Cu1 122.9(3) . . ?
C1_2 N2 C1_1 120.1(4) . . ?
C1_2 N2 C8 119.7(5) . . ?
C1_1 N2 C8 118.0(5) . . ?
N2 C8 C9 110.5(4) . . ?
C10 C9 N3 108.2(5) . . ?
C10 C9 C8 130.6(5) . . ?
N3 C9 C8 121.1(5) . . ?
N5 C10 C9 104.8(4) . . ?
N4 N3 C9 108.9(5) . . ?
N3 N4 N5 107.0(4) . . ?
N4 N5 C10 111.1(4) . . ?
N4 N5 C12 120.4(4) . . ?
C10 N5 C12 128.5(5) . . ?
C17 C12 C13 121.8(6) . . ?
C17 C12 N5 119.9(6) . . ?
C13 C12 N5 118.3(6) . . ?
C14 C13 C12 118.9(8) . . ?
C15 C14 C13 120.2(9) . . ?
C14 C15 C16 120.5(8) . . ?
C15 C16 C17 120.8(8) . . ?
C12 C17 C16 117.8(8) . . ?
F2_1 B1_1 F3_1 109.5 . . ?
F2_1 B1_1 F4_1 109.5 . . ?
F3_1 B1_1 F4_1 109.5 . . ?
F2_1 B1_1 F1_1 109.5 . . ?
F3_1 B1_1 F1_1 109.5 . . ?
F4_1 B1_1 F1_1 109.5 . . ?
F4_2 B1_2 F2_2 109.5 . . ?
F4_2 B1_2 F1_2 109.5 . . ?
F2_2 B1_2 F1_2 109.5 . . ?
F4_2 B1_2 F3_2 109.5 . . ?
F2_2 B1_2 F3_2 109.5 . . ?
F1_2 B1_2 F3_2 109.5 . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_8dCu
_audit_block_doi                 10.5517/ccdc.csd.cc24xv75
_database_code_depnum_ccdc_archive 'CCDC 1993927'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12117558.v1 2020
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Cu N12 O2 S2 2+, Si F6 2-, 4(C H4 O)'
_chemical_formula_sum            'C44 H56 Cu F6 N12 O6 S2 Si'
_chemical_formula_weight         1118.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   8.4563(8)
_cell_length_b                   10.9214(12)
_cell_length_c                   15.1689(18)
_cell_angle_alpha                71.891(10)
_cell_angle_beta                 78.582(9)
_cell_angle_gamma                71.330(9)
_cell_volume                     1253.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1760
_cell_measurement_theta_min      3.084
_cell_measurement_theta_max      34.989

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             581
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.33
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            1760
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         34.989
_diffrn_reflns_theta_full        34.989
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1081
_reflns_number_gt                729
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0040P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1081
_refine_ls_number_parameters     298
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.764
_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
Cu1 Cu 0.500000 0.500000 0.500000 0.0367(8) Uani 1 2 d S . P . .
O1 O 0.7037(10) 0.3645(8) 0.3906(6) 0.064(3) Uani 1 1 d D . . . .
H1O1 H 0.790(8) 0.300(7) 0.400(7) 0.077 Uiso 1 1 d D U . . .
H2O1 H 0.665(9) 0.346(9) 0.351(5) 0.077 Uiso 1 1 d D U . . .
C1_1 C 0.2549(12) 0.4154(11) 0.4379(7) 0.025(2) Uani 1 1 d . . . . .
C2_1 C 0.1129(11) 0.4284(10) 0.3977(6) 0.024(2) Uani 1 1 d . . . . .
H2_1 H 0.086874 0.353913 0.393680 0.028 Uiso 1 1 calc R U . . .
C3_1 C 0.0140(12) 0.5562(10) 0.3645(7) 0.033(3) Uani 1 1 d . . . . .
H3_1 H -0.079239 0.568677 0.335505 0.040 Uiso 1 1 calc R U . . .
C4_1 C 0.0487(12) 0.6651(10) 0.3730(6) 0.031(2) Uani 1 1 d . . . . .
H4_1 H -0.021118 0.750837 0.351485 0.037 Uiso 1 1 calc R U . . .
C5_1 C 0.1891(12) 0.6458(10) 0.4139(6) 0.031(3) Uani 1 1 d . . . . .
H5_1 H 0.211962 0.719638 0.421264 0.037 Uiso 1 1 calc R U . . .
N1_1 N 0.2944(9) 0.5229(9) 0.4435(5) 0.025(2) Uani 1 1 d . . . . .
C1_2 C 0.3959(11) 0.2548(11) 0.5694(7) 0.025(2) Uani 1 1 d . . . . .
C2_2 C 0.3722(10) 0.1330(10) 0.6328(7) 0.033(3) Uani 1 1 d . . . . .
H2_2 H 0.343923 0.070883 0.613087 0.039 Uiso 1 1 calc R U . . .
C3_2 C 0.3929(11) 0.1119(11) 0.7237(7) 0.041(3) Uani 1 1 d . . . . .
H3_2 H 0.378002 0.033624 0.766938 0.049 Uiso 1 1 calc R U . . .
C4_2 C 0.4345(11) 0.2015(11) 0.7528(7) 0.041(3) Uani 1 1 d . . . . .
H4_2 H 0.447283 0.185658 0.815198 0.049 Uiso 1 1 calc R U . . .
C5_2 C 0.4571(11) 0.3147(11) 0.6893(7) 0.037(3) Uani 1 1 d . . . . .
H5_2 H 0.483829 0.376867 0.709693 0.044 Uiso 1 1 calc R U . . .
N1_2 N 0.4427(8) 0.3417(8) 0.5970(6) 0.0232(18) Uani 1 1 d . . . . .
N2 N 0.3640(9) 0.2883(8) 0.4764(6) 0.0260(18) Uani 1 1 d . . . . .
C8 C 0.3865(11) 0.1816(9) 0.4318(7) 0.040(3) Uani 1 1 d . . . . .
H8A H 0.290260 0.145833 0.452941 0.049 Uiso 1 1 calc R U . . .
H8B H 0.484866 0.109723 0.452766 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4066(13) 0.2230(10) 0.3275(8) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.3213(12) 0.2122(10) 0.2677(8) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.234363 0.172166 0.280948 0.056 Uiso 1 1 calc R U . . .
N3 N 0.5224(10) 0.2902(9) 0.2823(6) 0.048(2) Uani 1 1 d D . . . .
N4 N 0.5080(11) 0.3188(9) 0.1924(6) 0.056(2) Uani 1 1 d . . . . .
N5 N 0.3878(10) 0.2722(9) 0.1828(7) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.3413(12) 0.2872(11) 0.0927(7) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.350937 0.373365 0.052059 0.075 Uiso 1 1 calc R U . . .
H11B H 0.224409 0.288116 0.100041 0.075 Uiso 1 1 calc R U . . .
S1 S 0.4646(4) 0.1589(4) 0.0371(2) 0.0771(13) Uani 1 1 d . . . . .
C12 C 0.6389(18) 0.2164(14) -0.0145(9) 0.071(3) Uani 1 1 d . . . . .
C13 C 0.7896(17) 0.1552(14) 0.0177(9) 0.099(4) Uani 1 1 d . . . . .
H13 H 0.797015 0.082804 0.070470 0.119 Uiso 1 1 calc R U . . .
C14 C 0.9335(17) 0.1927(15) -0.0225(10) 0.120(5) Uani 1 1 d . . . . .
H14 H 1.035084 0.144446 0.001712 0.144 Uiso 1 1 calc R U . . .
C15 C 0.9262(17) 0.2998(15) -0.0972(9) 0.101(4) Uani 1 1 d . . . . .
H15 H 1.021386 0.328315 -0.124390 0.122 Uiso 1 1 calc R U . . .
C16 C 0.7757(17) 0.3652(14) -0.1319(9) 0.094(4) Uani 1 1 d . . . . .
H16 H 0.769070 0.437953 -0.184452 0.112 Uiso 1 1 calc R U . . .
C17 C 0.6336(16) 0.3257(14) -0.0906(9) 0.083(4) Uani 1 1 d . . . . .
H17 H 0.531889 0.373856 -0.114601 0.100 Uiso 1 1 calc R U . . .
Si1 Si 1.000000 0.000000 0.500000 0.0476(14) Uani 1 2 d S . P . .
F1 F 0.9968(7) 0.1547(6) 0.4317(4) 0.077(2) Uani 1 1 d D . . . .
F2 F 1.1848(7) -0.0593(6) 0.4461(5) 0.087(2) Uani 1 1 d . . . . .
F3 F 0.9064(7) -0.0245(6) 0.4227(4) 0.087(2) 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
Cu1 N1_1 1.999(7) 2_666 ?
Cu1 N1_1 1.999(7) . ?
Cu1 N1_2 2.015(8) . ?
Cu1 N1_2 2.015(8) 2_666 ?
C1_1 N1_1 1.351(10) . ?
C1_1 C2_1 1.400(11) . ?
C1_1 N2 1.417(10) . ?
C2_1 C3_1 1.373(11) . ?
C3_1 C4_1 1.360(11) . ?
C4_1 C5_1 1.374(11) . ?
C5_1 N1_1 1.347(10) . ?
C1_2 N1_2 1.337(10) . ?
C1_2 N2 1.401(10) . ?
C1_2 C2_2 1.426(12) . ?
C2_2 C3_2 1.362(11) . ?
C3_2 C4_2 1.351(11) . ?
C4_2 C5_2 1.353(12) . ?
C5_2 N1_2 1.360(10) . ?
N2 C8 1.466(10) . ?
C8 C9 1.495(12) . ?
C9 C10 1.318(11) . ?
C9 N3 1.360(11) . ?
C10 N5 1.352(11) . ?
N3 N4 1.322(9) . ?
N4 N5 1.322(10) . ?
N5 C11 1.442(10) . ?
C11 S1 1.792(9) . ?
S1 C12 1.734(14) . ?
C12 C13 1.344(14) . ?
C12 C17 1.375(15) . ?
C13 C14 1.375(15) . ?
C14 C15 1.347(15) . ?
C15 C16 1.362(14) . ?
C16 C17 1.375(14) . ?
Si1 F2 1.645(5) . ?
Si1 F2 1.645(5) 2_756 ?
Si1 F3 1.665(6) 2_756 ?
Si1 F3 1.665(6) . ?
Si1 F1 1.680(6) 2_756 ?
Si1 F1 1.680(6) . ?

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
N1_1 Cu1 N1_1 180.0 2_666 . ?
N1_1 Cu1 N1_2 93.2(3) 2_666 . ?
N1_1 Cu1 N1_2 86.8(3) . . ?
N1_1 Cu1 N1_2 86.8(3) 2_666 2_666 ?
N1_1 Cu1 N1_2 93.2(3) . 2_666 ?
N1_2 Cu1 N1_2 180.0 . 2_666 ?
N1_1 C1_1 C2_1 122.0(10) . . ?
N1_1 C1_1 N2 116.1(10) . . ?
C2_1 C1_1 N2 121.9(10) . . ?
C3_1 C2_1 C1_1 116.9(10) . . ?
C4_1 C3_1 C2_1 121.7(11) . . ?
C3_1 C4_1 C5_1 118.7(10) . . ?
N1_1 C5_1 C4_1 121.8(10) . . ?
C5_1 N1_1 C1_1 118.8(9) . . ?
C5_1 N1_1 Cu1 120.5(7) . . ?
C1_1 N1_1 Cu1 120.7(7) . . ?
N1_2 C1_2 N2 118.2(11) . . ?
N1_2 C1_2 C2_2 121.6(10) . . ?
N2 C1_2 C2_2 120.1(11) . . ?
C3_2 C2_2 C1_2 116.8(11) . . ?
C4_2 C3_2 C2_2 121.9(12) . . ?
C3_2 C4_2 C5_2 118.7(11) . . ?
C4_2 C5_2 N1_2 123.1(11) . . ?
C1_2 N1_2 C5_2 117.8(10) . . ?
C1_2 N1_2 Cu1 118.8(8) . . ?
C5_2 N1_2 Cu1 123.3(7) . . ?
C1_2 N2 C1_1 119.2(8) . . ?
C1_2 N2 C8 119.7(9) . . ?
C1_1 N2 C8 117.1(8) . . ?
N2 C8 C9 115.3(9) . . ?
C10 C9 N3 110.8(12) . . ?
C10 C9 C8 130.3(12) . . ?
N3 C9 C8 118.7(11) . . ?
C9 C10 N5 104.9(11) . . ?
N4 N3 C9 105.7(10) . . ?
N3 N4 N5 108.8(10) . . ?
N4 N5 C10 109.8(10) . . ?
N4 N5 C11 122.4(10) . . ?
C10 N5 C11 127.8(10) . . ?
N5 C11 S1 114.7(7) . . ?
C12 S1 C11 101.8(5) . . ?
C13 C12 C17 115.5(15) . . ?
C13 C12 S1 121.6(13) . . ?
C17 C12 S1 122.9(13) . . ?
C12 C13 C14 124.2(15) . . ?
C15 C14 C13 119.4(15) . . ?
C14 C15 C16 118.3(16) . . ?
C15 C16 C17 121.1(15) . . ?
C16 C17 C12 121.3(14) . . ?
F2 Si1 F2 180.0 . 2_756 ?
F2 Si1 F3 89.9(3) . 2_756 ?
F2 Si1 F3 90.1(3) 2_756 2_756 ?
F2 Si1 F3 90.1(3) . . ?
F2 Si1 F3 89.9(3) 2_756 . ?
F3 Si1 F3 180.0(3) 2_756 . ?
F2 Si1 F1 90.5(3) . 2_756 ?
F2 Si1 F1 89.5(3) 2_756 2_756 ?
F3 Si1 F1 90.0(3) 2_756 2_756 ?
F3 Si1 F1 90.0(3) . 2_756 ?
F2 Si1 F1 89.5(3) . . ?
F2 Si1 F1 90.5(3) 2_756 . ?
F3 Si1 F1 90.0(3) 2_756 . ?
F3 Si1 F1 90.0(3) . . ?
F1 Si1 F1 180.0 2_756 . ?

_refine_diff_density_max         0.160
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.038


####################################################################### 
# 
# 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_10c
_audit_block_doi                 10.5517/ccdc.csd.cc24xv53
_database_code_depnum_ccdc_archive 'CCDC 1993925'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12117558.v1 2020
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H24 N8 S'
_chemical_formula_sum            'C27 H24 N8 S'
_chemical_formula_weight         492.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   41.5083(4)
_cell_length_b                   41.5083(4)
_cell_length_c                   5.58160(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9616.8(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    129(7)
_cell_measurement_reflns_used    4103
_cell_measurement_theta_min      4.2500
_cell_measurement_theta_max      75.5900

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             4128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.464
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      129(7)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Nova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            11842
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.011
_diffrn_reflns_theta_max         75.979
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4872
_reflns_number_gt                4182
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0678P)²+3.7364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4872
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C 0.06515(4) 0.10122(4) 0.1487(3) 0.0317(3) Uani 1 1 d . . . A 1
S1A S 0.04075(2) 0.09403(2) 0.4059(2) 0.0338(3) Uani 0.612(3) 1 d . . P A 1
N1A N 0.06265(8) 0.12916(10) 0.0595(9) 0.0372(8) Uani 0.612(3) 1 d . . P A 1
S1B S 0.06596(4) 0.13647(4) -0.0308(4) 0.0353(5) Uani 0.388(3) 1 d . . P A 2
N1B N 0.04927(14) 0.10325(15) 0.3378(11) 0.0379(11) Uani 0.388(3) 1 d . . P A 2
C2 C 0.03040(5) 0.13393(4) 0.3796(4) 0.0416(4) Uani 1 1 d . . . . .
C3 C 0.01031(6) 0.14816(6) 0.5462(4) 0.0582(6) Uani 1 1 d . . . . .
H3 H 0.002410 0.136521 0.675840 0.070 Uiso 1 1 calc R U . . .
C4 C 0.00234(5) 0.18003(6) 0.5148(5) 0.0653(7) Uani 1 1 d . . . . .
H4 H -0.011024 0.190161 0.625311 0.078 Uiso 1 1 calc R U . . .
C5 C 0.01382(5) 0.19699(5) 0.3233(5) 0.0632(7) Uani 1 1 d . . . . .
H5 H 0.008264 0.218579 0.306482 0.076 Uiso 1 1 calc R U . . .
C6 C 0.03335(5) 0.18288(5) 0.1554(4) 0.0545(5) Uani 1 1 d . . . . .
H6 H 0.040777 0.194542 0.024328 0.065 Uiso 1 1 calc R U . . .
C7 C 0.04176(4) 0.15096(4) 0.1854(3) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.08350(3) 0.07657(3) 0.0666(3) 0.0370(3) Uani 1 1 d . . . . .
C8_1 C 0.10230(4) 0.08126(5) -0.1492(4) 0.0452(4) Uani 1 1 d . . . . .
H8A_1 H 0.090084 0.094501 -0.259832 0.054 Uiso 1 1 calc R U . . .
H8B_1 H 0.105814 0.060513 -0.224835 0.054 Uiso 1 1 calc R U . . .
C9_1 C 0.13427(4) 0.09688(4) -0.1045(3) 0.0347(4) Uani 1 1 d . . . . .
C10_1 C 0.14889(4) 0.10608(4) 0.1037(3) 0.0335(3) Uani 1 1 d . . . . .
H10_1 H 0.140977 0.104203 0.258980 0.040 Uiso 1 1 calc R U . . .
N3_1 N 0.15407(4) 0.10373(4) -0.2898(3) 0.0387(3) Uani 1 1 d . . . . .
N4_1 N 0.18064(4) 0.11699(3) -0.2040(3) 0.0382(3) Uani 1 1 d . . . . .
N5_1 N 0.17729(3) 0.11847(3) 0.0337(3) 0.0325(3) Uani 1 1 d . . . . .
C11_1 C 0.20412(4) 0.13000(4) 0.1819(3) 0.0373(4) Uani 1 1 d . . . . .
H11B_1 H 0.196552 0.134063 0.343531 0.045 Uiso 1 1 calc R U . . .
H11A_1 H 0.212306 0.150073 0.117058 0.045 Uiso 1 1 calc R U . . .
C12_1 C 0.23087(4) 0.10522(4) 0.1879(3) 0.0346(4) Uani 1 1 d . . . . .
C13_1 C 0.23326(4) 0.08370(4) 0.3764(3) 0.0396(4) Uani 1 1 d . . . . .
H13_1 H 0.219085 0.085179 0.504903 0.048 Uiso 1 1 calc R U . . .
C14_1 C 0.25691(5) 0.05978(5) 0.3741(4) 0.0468(5) Uani 1 1 d . . . . .
H14_1 H 0.258418 0.045326 0.500920 0.056 Uiso 1 1 calc R U . . .
C15_1 C 0.27811(4) 0.05755(5) 0.1834(4) 0.0477(5) Uani 1 1 d . . . . .
H15_1 H 0.293831 0.041587 0.181781 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.27586(4) 0.07909(5) -0.0045(4) 0.0459(4) Uani 1 1 d . . . . .
H16_1 H 0.290115 0.077607 -0.132565 0.055 Uiso 1 1 calc R U . . .
C17_1 C 0.25232(4) 0.10303(5) -0.0032(3) 0.0397(4) Uani 1 1 d . . . . .
H17_1 H 0.250948 0.117533 -0.129765 0.048 Uiso 1 1 calc R U . . .
C8_2 C 0.08764(5) 0.04694(4) 0.1999(4) 0.0436(4) Uani 1 1 d . . . . .
H8A_2 H 0.083957 0.051265 0.368425 0.052 Uiso 1 1 calc R U . . .
H8B_2 H 0.109749 0.039735 0.182374 0.052 Uiso 1 1 calc R U . . .
C9_2 C 0.06547(4) 0.02030(4) 0.1212(3) 0.0350(4) Uani 1 1 d . . . . .
C10_2 C 0.04835(4) -0.00094(4) 0.2592(3) 0.0397(4) Uani 1 1 d . . . . .
H10_2 H 0.047303 -0.001820 0.425541 0.048 Uiso 1 1 calc R U . . .
N3_2 N 0.06035(3) 0.01309(3) -0.1127(3) 0.0346(3) Uani 1 1 d . . . . .
N4_2 N 0.04053(3) -0.01190(3) -0.1241(3) 0.0357(3) Uani 1 1 d . . . . .
N5_2 N 0.03340(3) -0.02023(3) 0.1011(3) 0.0364(3) Uani 1 1 d . . . . .
C11_2 C 0.01331(4) -0.04880(4) 0.1482(4) 0.0450(4) Uani 1 1 d . . . . .
H11A_2 H -0.001984 -0.051463 0.018264 0.054 Uiso 1 1 calc R U . . .
H11B_2 H 0.001200 -0.045471 0.294706 0.054 Uiso 1 1 calc R U . . .
C12_2 C 0.03321(4) -0.07905(4) 0.1717(3) 0.0379(4) Uani 1 1 d . . . . .
C13_2 C 0.05145(4) -0.08463(4) 0.3747(4) 0.0402(4) Uani 1 1 d . . . . .
H13_2 H 0.051625 -0.069540 0.497820 0.048 Uiso 1 1 calc R U . . .
C14_2 C 0.06958(4) -0.11273(4) 0.3957(4) 0.0448(4) Uani 1 1 d . . . . .
H14_2 H 0.081794 -0.116372 0.532769 0.054 Uiso 1 1 calc R U . . .
C15_2 C 0.06941(5) -0.13502(5) 0.2146(4) 0.0530(5) Uani 1 1 d . . . . .
H15_2 H 0.081543 -0.153755 0.228806 0.064 Uiso 1 1 calc R U . . .
C16_2 C 0.05139(7) -0.12975(5) 0.0126(4) 0.0612(6) Uani 1 1 d . . . . .
H16_2 H 0.051318 -0.144956 -0.109816 0.073 Uiso 1 1 calc R U . . .
C17_2 C 0.03317(6) -0.10171(5) -0.0103(4) 0.0514(5) Uani 1 1 d . . . . .
H17_2 H 0.020998 -0.098218 -0.147779 0.062 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
C1 N1A 1.266(5) . ?
C1 N2 1.356(2) . ?
C1 S1A 1.782(2) . ?
S1A C2 1.7172(19) . ?
N1A C7 1.437(4) . ?
S1B C7 1.682(3) . ?
N1B C2 1.513(5) . ?
C2 C7 1.378(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.375(4) . ?
C4 C5 1.366(4) . ?
C5 C6 1.371(4) . ?
C6 C7 1.380(3) . ?
N2 C8_2 1.448(2) . ?
N2 C8_1 1.448(2) . ?
C8_1 C9_1 1.498(2) . ?
C9_1 N3_1 1.351(2) . ?
C9_1 C10_1 1.365(2) . ?
C10_1 N5_1 1.344(2) . ?
N3_1 N4_1 1.322(2) . ?
N4_1 N5_1 1.335(2) . ?
N5_1 C11_1 1.468(2) . ?
C11_1 C12_1 1.514(2) . ?
C12_1 C13_1 1.383(3) . ?
C12_1 C17_1 1.393(2) . ?
C13_1 C14_1 1.396(3) . ?
C14_1 C15_1 1.384(3) . ?
C15_1 C16_1 1.382(3) . ?
C16_1 C17_1 1.393(3) . ?
C8_2 C9_2 1.504(2) . ?
C9_2 N3_2 1.356(2) . ?
C9_2 C10_2 1.370(3) . ?
C10_2 N5_2 1.343(2) . ?
N3_2 N4_2 1.325(2) . ?
N4_2 N5_2 1.337(2) . ?
N5_2 C11_2 1.474(2) . ?
C11_2 C12_2 1.509(2) . ?
C12_2 C13_2 1.382(3) . ?
C12_2 C17_2 1.385(3) . ?
C13_2 C14_2 1.393(3) . ?
C14_2 C15_2 1.370(3) . ?
C15_2 C16_2 1.371(4) . ?
C16_2 C17_2 1.394(3) . ?

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
N1A C1 N2 127.2(2) . . ?
N1A C1 S1A 115.1(2) . . ?
N2 C1 S1A 117.74(13) . . ?
C2 S1A C1 84.93(11) . . ?
C1 N1A C7 115.7(4) . . ?
C7 C2 C3 121.10(18) . . ?
C7 C2 N1B 97.7(3) . . ?
C3 C2 N1B 140.9(3) . . ?
C7 C2 S1A 118.47(16) . . ?
C3 C2 S1A 120.40(17) . . ?
C4 C3 C2 118.1(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 121.41(19) . . ?
C5 C6 C7 118.5(2) . . ?
C2 C7 C6 120.10(19) . . ?
C2 C7 N1A 105.6(3) . . ?
C6 C7 N1A 134.3(3) . . ?
C2 C7 S1B 125.85(17) . . ?
C6 C7 S1B 114.05(18) . . ?
C1 N2 C8_2 122.28(16) . . ?
C1 N2 C8_1 118.87(15) . . ?
C8_2 N2 C8_1 118.52(15) . . ?
N2 C8_1 C9_1 113.39(15) . . ?
N3_1 C9_1 C10_1 108.81(15) . . ?
N3_1 C9_1 C8_1 120.14(16) . . ?
C10_1 C9_1 C8_1 131.04(17) . . ?
N5_1 C10_1 C9_1 104.43(15) . . ?
N4_1 N3_1 C9_1 108.52(14) . . ?
N3_1 N4_1 N5_1 106.98(14) . . ?
N4_1 N5_1 C10_1 111.26(14) . . ?
N4_1 N5_1 C11_1 119.76(14) . . ?
C10_1 N5_1 C11_1 128.76(15) . . ?
N5_1 C11_1 C12_1 110.34(13) . . ?
C13_1 C12_1 C17_1 119.63(17) . . ?
C13_1 C12_1 C11_1 120.54(16) . . ?
C17_1 C12_1 C11_1 119.75(17) . . ?
C12_1 C13_1 C14_1 120.19(17) . . ?
C15_1 C14_1 C13_1 120.09(19) . . ?
C16_1 C15_1 C14_1 119.83(18) . . ?
C15_1 C16_1 C17_1 120.33(18) . . ?
C12_1 C17_1 C16_1 119.93(19) . . ?
N2 C8_2 C9_2 113.69(15) . . ?
N3_2 C9_2 C10_2 108.54(15) . . ?
N3_2 C9_2 C8_2 122.63(17) . . ?
C10_2 C9_2 C8_2 128.79(17) . . ?
N5_2 C10_2 C9_2 104.70(15) . . ?
N4_2 N3_2 C9_2 108.43(15) . . ?
N3_2 N4_2 N5_2 107.15(13) . . ?
N4_2 N5_2 C10_2 111.19(14) . . ?
N4_2 N5_2 C11_2 120.06(15) . . ?
C10_2 N5_2 C11_2 128.61(16) . . ?
N5_2 C11_2 C12_2 112.05(14) . . ?
C13_2 C12_2 C17_2 119.24(18) . . ?
C13_2 C12_2 C11_2 120.72(17) . . ?
C17_2 C12_2 C11_2 120.03(18) . . ?
C12_2 C13_2 C14_2 120.36(18) . . ?
C15_2 C14_2 C13_2 120.01(19) . . ?
C14_2 C15_2 C16_2 120.14(19) . . ?
C15_2 C16_2 C17_2 120.3(2) . . ?
C12_2 C17_2 C16_2 119.9(2) . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_10cCu
_audit_block_doi                 10.5517/ccdc.csd.cc24xv97
_database_code_depnum_ccdc_archive 'CCDC 1993929'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12117558.v1 2020
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 Cu N16 S2 2+, F6 Si, 2-, 3.6(H2 O)'
_chemical_formula_sum            'C54 H55.2 Cu F6 N16 O3.6 S2 Si'
_chemical_formula_weight         1255.7

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5387(5)
_cell_length_b                   16.3557(5)
_cell_length_c                   16.1961(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.089(5)
_cell_angle_gamma                90
_cell_volume                     2936.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2263
_cell_measurement_theta_min      4.7930
_cell_measurement_theta_max      61.0430

_exptl_crystal_description       cube
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1298.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.05
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            8576
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.921
_diffrn_reflns_theta_max         62.144
_diffrn_reflns_theta_full        62.144
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             4517
_reflns_number_gt                3263
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1033P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4517
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Cu1 Cu 0.500000 0.500000 0.500000 0.0391(2) Uani 1 2 d S . P . .
C1 C 0.7718(3) 0.4744(2) 0.4732(2) 0.0471(8) Uani 1 1 d . . . . .
S1 S 0.84471(9) 0.49603(6) 0.58068(7) 0.0582(3) Uani 1 1 d . . . . .
C2 C 0.9122(3) 0.5789(2) 0.5449(3) 0.0527(9) Uani 1 1 d . . . . .
C3 C 0.9937(4) 0.6341(3) 0.5939(3) 0.0701(11) Uani 1 1 d . . . . .
H3 H 1.020769 0.629039 0.653403 0.084 Uiso 1 1 calc R U . . .
C4 C 1.0335(4) 0.6965(3) 0.5519(4) 0.0723(13) Uani 1 1 d . . . . .
H4 H 1.087013 0.735133 0.583299 0.087 Uiso 1 1 calc R U . . .
C5 C 0.9943(4) 0.7022(3) 0.4633(3) 0.0686(12) Uani 1 1 d . . . . .
H5 H 1.022281 0.744925 0.436060 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9154(3) 0.6467(2) 0.4145(3) 0.0618(10) Uani 1 1 d . . . . .
H6 H 0.890730 0.650944 0.354921 0.074 Uiso 1 1 calc R U . . .
C7 C 0.8732(3) 0.5838(2) 0.4565(2) 0.0508(9) Uani 1 1 d . . . . .
N1 N 0.7919(3) 0.52299(19) 0.4155(2) 0.0522(8) Uani 1 1 d . . . . .
N2 N 0.6874(3) 0.41203(18) 0.4526(2) 0.0524(7) Uani 1 1 d . . . . .
C81_1 C 0.6301(3) 0.3982(2) 0.3618(2) 0.0535(9) Uani 1 1 d . . . . .
H8A_1 H 0.594633 0.343934 0.354263 0.064 Uiso 1 1 calc R U . . .
H8B_1 H 0.690767 0.400247 0.330709 0.064 Uiso 1 1 calc R U . . .
C9_1 C 0.5345(3) 0.4597(2) 0.3248(2) 0.0478(8) Uani 1 1 d . . . . .
C10_1 C 0.4888(4) 0.4877(3) 0.2439(2) 0.0597(11) Uani 1 1 d . . . . .
H10_1 H 0.511059 0.472043 0.195212 0.072 Uiso 1 1 calc R U . . .
N3_1 N 0.4743(3) 0.49908(16) 0.37412(19) 0.0457(7) Uani 1 1 d . . . . .
N4_1 N 0.3953(3) 0.5502(2) 0.32759(19) 0.0579(8) Uani 1 1 d . . . . .
N5_1 N 0.4046(3) 0.5427(2) 0.24826(19) 0.0607(8) Uani 1 1 d . . . . .
C11_1 C 0.3286(5) 0.5927(4) 0.1782(3) 0.0891(15) Uani 1 1 d . . . . .
H11B_1 H 0.284254 0.557061 0.132387 0.107 Uiso 1 1 calc R U . . .
H11A_1 H 0.379771 0.627750 0.154957 0.107 Uiso 1 1 calc R U . . .
C12_1 C 0.2426(5) 0.6437(3) 0.2083(3) 0.0775(13) Uani 1 1 d . . . . .
C13_1 C 0.1280(6) 0.6226(5) 0.2017(5) 0.121(2) Uani 1 1 d . . . . .
H13_1 H 0.098431 0.573138 0.176136 0.145 Uiso 1 1 calc R U . . .
C14_1 C 0.0525(10) 0.6737(10) 0.2324(9) 0.201(7) Uani 1 1 d . . . . .
H14_1 H -0.027619 0.659658 0.225732 0.242 Uiso 1 1 calc R U . . .
C15_1 C 0.0989(15) 0.7452(9) 0.2725(8) 0.196(8) Uani 1 1 d . . . . .
H15_1 H 0.048891 0.778980 0.293648 0.235 Uiso 1 1 calc R U . . .
C16_1 C 0.2180(12) 0.7691(5) 0.2830(5) 0.151(4) Uani 1 1 d . . . . .
H16_1 H 0.248824 0.817307 0.311067 0.182 Uiso 1 1 calc R U . . .
C17_1 C 0.2870(6) 0.7177(4) 0.2496(3) 0.0977(17) Uani 1 1 d . . . . .
H17_1 H 0.366568 0.732202 0.254407 0.117 Uiso 1 1 calc R U . . .
C8_2 C 0.6907(3) 0.3433(2) 0.5106(3) 0.0528(9) Uani 1 1 d . . . . .
H8A_2 H 0.738222 0.357816 0.568083 0.063 Uiso 1 1 calc R U . . .
H8B_2 H 0.728644 0.296668 0.491675 0.063 Uiso 1 1 calc R U . . .
C9_2 C 0.5663(3) 0.3212(2) 0.5120(2) 0.0454(8) Uani 1 1 d . . . . .
C10_2 C 0.5145(3) 0.2490(2) 0.5230(3) 0.0492(9) Uani 1 1 d . . . . .
H10_2 H 0.550514 0.197611 0.530047 0.059 Uiso 1 1 calc R U . . .
N3_2 N 0.4802(2) 0.37900(17) 0.50407(17) 0.0430(7) Uani 1 1 d . . . . .
N4_2 N 0.3785(3) 0.34686(17) 0.51039(18) 0.0462(7) Uani 1 1 d . . . . .
N5_2 N 0.4007(3) 0.26700(17) 0.52144(19) 0.0483(7) Uani 1 1 d . . . . .
C11_2 C 0.3056(3) 0.2128(2) 0.5343(2) 0.0569(10) Uani 1 1 d . . . . .
H11A_2 H 0.317399 0.158543 0.513712 0.068 Uiso 1 1 calc R U . . .
H11B_2 H 0.228082 0.232630 0.499774 0.068 Uiso 1 1 calc R U . . .
C12_2 C 0.3024(3) 0.2064(2) 0.6259(3) 0.0547(9) Uani 1 1 d . . . . .
C13_2 C 0.3547(4) 0.2625(3) 0.6887(3) 0.0709(12) Uani 1 1 d . . . . .
H13_2 H 0.400417 0.305164 0.676258 0.085 Uiso 1 1 calc R U . . .
C14_2 C 0.3396(5) 0.2557(4) 0.7695(3) 0.0927(17) Uani 1 1 d . . . . .
H14_2 H 0.373756 0.294603 0.811048 0.111 Uiso 1 1 calc R U . . .
C15_2 C 0.2746(5) 0.1922(5) 0.7898(4) 0.0966(18) Uani 1 1 d . . . . .
H15_2 H 0.265835 0.187329 0.844940 0.116 Uiso 1 1 calc R U . . .
C16_2 C 0.2231(6) 0.1365(4) 0.7281(4) 0.0946(16) Uani 1 1 d . . . . .
H16_2 H 0.178264 0.093563 0.741065 0.114 Uiso 1 1 calc R U . . .
C17_2 C 0.2368(4) 0.1430(3) 0.6474(3) 0.0763(13) Uani 1 1 d . . . . .
H17_2 H 0.201409 0.104245 0.606132 0.092 Uiso 1 1 calc R U . . .
Si1 Si 0.500000 0.000000 0.500000 0.0568(4) Uani 1 2 d S . P . .
F1 F 0.3737(3) 0.01416(19) 0.5286(2) 0.0979(9) Uani 1 1 d . . . . .
F2 F 0.4588(3) 0.07510(14) 0.42685(15) 0.0802(8) Uani 1 1 d . . . . .
F3 F 0.4330(3) -0.06746(15) 0.42441(17) 0.0966(9) 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
Cu1 N3_1 1.977(3) . ?
Cu1 N3_1 1.977(3) 3_666 ?
Cu1 N3_2 1.995(3) . ?
Cu1 N3_2 1.995(3) 3_666 ?
C1 N1 1.297(5) . ?
C1 N2 1.385(5) . ?
C1 S1 1.746(4) . ?
S1 C2 1.740(4) . ?
C2 C7 1.379(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.374(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.370(6) . ?
C6 C7 1.395(5) . ?
C7 N1 1.401(5) . ?
N2 C81_1 1.454(5) . ?
N2 C8_2 1.459(5) . ?
C81_1 C9_1 1.491(5) . ?
C9_1 C10_1 1.349(5) . ?
C9_1 N3_1 1.358(4) . ?
C10_1 N5_1 1.340(5) . ?
N3_1 N4_1 1.310(4) . ?
N4_1 N5_1 1.324(4) . ?
N5_1 C11_1 1.475(5) . ?
C11_1 C12_1 1.480(7) . ?
C12_1 C13_1 1.341(8) . ?
C12_1 C17_1 1.409(8) . ?
C13_1 C14_1 1.394(14) . ?
C14_1 C15_1 1.372(19) . ?
C15_1 C16_1 1.393(17) . ?
C16_1 C17_1 1.368(10) . ?
C8_2 C9_2 1.486(5) . ?
C9_2 N3_2 1.352(4) . ?
C9_2 C10_2 1.359(5) . ?
C10_2 N5_2 1.339(4) . ?
N3_2 N4_2 1.315(4) . ?
N4_2 N5_2 1.333(4) . ?
N5_2 C11_2 1.470(5) . ?
C11_2 C12_2 1.497(5) . ?
C12_2 C13_2 1.379(6) . ?
C12_2 C17_2 1.385(6) . ?
C13_2 C14_2 1.372(7) . ?
C14_2 C15_2 1.373(8) . ?
C15_2 C16_2 1.362(8) . ?
C16_2 C17_2 1.363(7) . ?
Si1 F1 1.663(3) 3_656 ?
Si1 F1 1.663(3) . ?
Si1 F3 1.670(3) . ?
Si1 F3 1.670(3) 3_656 ?
Si1 F2 1.681(2) . ?
Si1 F2 1.681(2) 3_656 ?

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
N3_1 Cu1 N3_1 180.0 . 3_666 ?
N3_1 Cu1 N3_2 92.33(11) . . ?
N3_1 Cu1 N3_2 87.67(11) 3_666 . ?
N3_1 Cu1 N3_2 87.67(11) . 3_666 ?
N3_1 Cu1 N3_2 92.33(11) 3_666 3_666 ?
N3_2 Cu1 N3_2 180.0 . 3_666 ?
N1 C1 N2 122.1(3) . . ?
N1 C1 S1 117.5(3) . . ?
N2 C1 S1 120.1(3) . . ?
C2 S1 C1 87.86(18) . . ?
C7 C2 C3 122.1(4) . . ?
C7 C2 S1 110.1(3) . . ?
C3 C2 S1 127.8(3) . . ?
C4 C3 C2 117.9(4) . . ?
C3 C4 C5 120.4(4) . . ?
C6 C5 C4 121.8(4) . . ?
C5 C6 C7 118.3(4) . . ?
C2 C7 C6 119.4(4) . . ?
C2 C7 N1 115.7(3) . . ?
C6 C7 N1 124.8(4) . . ?
C1 N1 C7 108.9(3) . . ?
C1 N2 C81_1 116.8(3) . . ?
C1 N2 C8_2 121.4(3) . . ?
C81_1 N2 C8_2 117.0(3) . . ?
N2 C81_1 C9_1 112.4(3) . . ?
C10_1 C9_1 N3_1 106.5(3) . . ?
C10_1 C9_1 C81_1 131.8(3) . . ?
N3_1 C9_1 C81_1 121.7(3) . . ?
N5_1 C10_1 C9_1 105.7(3) . . ?
N4_1 N3_1 C9_1 110.6(3) . . ?
N4_1 N3_1 Cu1 118.0(2) . . ?
C9_1 N3_1 Cu1 131.0(2) . . ?
N3_1 N4_1 N5_1 105.6(3) . . ?
N4_1 N5_1 C10_1 111.6(3) . . ?
N4_1 N5_1 C11_1 120.3(3) . . ?
C10_1 N5_1 C11_1 128.1(3) . . ?
N5_1 C11_1 C12_1 111.7(4) . . ?
C13_1 C12_1 C17_1 118.7(6) . . ?
C13_1 C12_1 C11_1 124.4(6) . . ?
C17_1 C12_1 C11_1 116.8(5) . . ?
C12_1 C13_1 C14_1 121.1(9) . . ?
C15_1 C14_1 C13_1 118.6(12) . . ?
C14_1 C15_1 C16_1 122.6(12) . . ?
C17_1 C16_1 C15_1 116.2(11) . . ?
C16_1 C17_1 C12_1 122.7(8) . . ?
N2 C8_2 C9_2 110.1(3) . . ?
N3_2 C9_2 C10_2 106.4(3) . . ?
N3_2 C9_2 C8_2 121.1(3) . . ?
C10_2 C9_2 C8_2 132.5(3) . . ?
N5_2 C10_2 C9_2 105.7(3) . . ?
N4_2 N3_2 C9_2 111.2(3) . . ?
N4_2 N3_2 Cu1 120.8(2) . . ?
C9_2 N3_2 Cu1 127.5(2) . . ?
N3_2 N4_2 N5_2 105.1(3) . . ?
N4_2 N5_2 C10_2 111.7(3) . . ?
N4_2 N5_2 C11_2 119.1(3) . . ?
C10_2 N5_2 C11_2 129.1(3) . . ?
N5_2 C11_2 C12_2 114.0(3) . . ?
C13_2 C12_2 C17_2 118.0(4) . . ?
C13_2 C12_2 C11_2 124.0(3) . . ?
C17_2 C12_2 C11_2 117.8(4) . . ?
C14_2 C13_2 C12_2 120.4(5) . . ?
C13_2 C14_2 C15_2 120.7(5) . . ?
C16_2 C15_2 C14_2 119.2(5) . . ?
C15_2 C16_2 C17_2 120.5(5) . . ?
C16_2 C17_2 C12_2 121.2(5) . . ?
F1 Si1 F1 180.0 3_656 . ?
F1 Si1 F3 88.15(18) 3_656 . ?
F1 Si1 F3 91.85(18) . . ?
F1 Si1 F3 91.85(18) 3_656 3_656 ?
F1 Si1 F3 88.15(18) . 3_656 ?
F3 Si1 F3 180.0 . 3_656 ?
F1 Si1 F2 90.23(14) 3_656 . ?
F1 Si1 F2 89.77(14) . . ?
F3 Si1 F2 89.03(13) . . ?
F3 Si1 F2 90.97(13) 3_656 . ?
F1 Si1 F2 89.77(14) 3_656 3_656 ?
F1 Si1 F2 90.22(14) . 3_656 ?
F3 Si1 F2 90.97(13) . 3_656 ?
F3 Si1 F2 89.03(13) 3_656 3_656 ?
F2 Si1 F2 180.0 . 3_656 ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.079



# start Validation Reply Form
_vrf_PLAT230_10a                 
;
PROBLEM: Hirshfeld Test Diff for N1--C1 . 13.0 s.u.
RESPONSE: ...
N1 and C1 atoms belong to the benzothiazole group where disorder of atoms
from C2 to C7 was observed in the form of very elongated atomic displacement
parameters. During shelxl refinement, automatic suggestion that these
atoms could be split over two possitions, was generated. Refinement
of the disorder model as two parts of the benzothiazole group having lower
occupancies (with sum equal to 1) did not reduce the problem, i.e.
some atoms in individual parts of disorder groups retained
elongated displacement parameters. The model without disorder of
individual parts, but with high values of atomic displacement
parameters for atoms C2 - C7 was retained in the final structural model.
Because C2 and C7 atoms are bonded to C1 and N1 atoms,
Hirshfeld Test Differences are out of the usual values for atoms
N1, C1, C2 and C7.
;
_vrf_THETM01_8dCu                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ...
As explained in the Experimental part of the manuscript, crystals of
8dCu show bad diffraction properties and reflections with theta 
angles higher than 35 degrees were unobserved. However, the
structure was successfully solved, and in combination with successful
DFT geometry optimization of the same complex (calculated ML2 complex
[Cu(8d)2]2+), also presented in the manuscript, our assumption is that
the structural features of this compound are correct. 
;
_vrf_PLAT088_8dCu                
;
PROBLEM: Poor Data / Parameter Ratio .................... 3.63 Note
RESPONSE: ...
Low sine(theta_max)/wavelength for 8dCu (see above the verification form
(vrf_THETM01_8dCu)) generated a low number of reflections used in
refinement. Therefore, the Data number (Data / Parameter Ratio) is low.
;
_vrf_PLAT341_8dCu                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01687 Ang.
RESPONSE: ...
This is a consequence of a low Data / Parameter Ratio, i.e. of the 
low number of collected reflections (sample 8dCu).
;
_vrf_PLAT094_9cCu                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 5.43 Report
RESPONSE: ...
The ratio of Maximum / Minimum Residual Density is high due to the high value
of the maximum residual density, located in the vicinity of the lower
occupied part of one disordered phenyl ring. Because rigid models for
disordered phenyl rings are used in the refinement (AFIX 66 instruction),
it is expected that the residual density will have extreme value in the 
disordered phenyl ring vicinity.
;
_vrf_THETM01_10cCu               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: ...
The low sine(theta_max)/wavelength value is a consequence of lower 
quality of the sample, however, the value of 0.5734 is only 0.0016 lower
than the border value of 0.575 and the data set used in refinement
could be considered as almost complete.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_9cCu
_audit_block_doi                 10.5517/ccdc.csd.cc24xv86
_database_code_depnum_ccdc_archive 'CCDC 1993928'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12117558.v1 2020
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H50 Cu N14 2+, F6 Si 2-, 0.7(H2 O)'
_chemical_formula_sum            'C52 H51.4 Cu F6 N14 O0.7 Si'
_chemical_formula_weight         1089.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6299(3)
_cell_length_b                   16.4545(4)
_cell_length_c                   16.1189(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.830(3)
_cell_angle_gamma                90
_cell_volume                     2635.08(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4825
_cell_measurement_theta_min      3.9440
_cell_measurement_theta_max      74.5730

_exptl_crystal_description       cube
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.42
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            14816
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.978
_diffrn_reflns_theta_max         75.949
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5390
_reflns_number_gt                4498
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1193P)²+0.3932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5390
_refine_ls_number_parameters     368
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.056
_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
Cu1 Cu 0.500000 0.500000 0.500000 0.04342(17) Uani 1 2 d S . P . .
C1 C 0.8073(3) 0.49903(13) 0.49864(18) 0.0543(5) Uani 1 1 d . . . . .
C2 C 0.8626(3) 0.51474(19) 0.5899(2) 0.0663(6) Uani 1 1 d . . . . .
H2 H 0.845694 0.479530 0.629891 0.080 Uiso 1 1 calc R U . . .
C3 C 0.9419(3) 0.5824(2) 0.6204(2) 0.0795(8) Uani 1 1 d . . . . .
H3 H 0.978012 0.592208 0.681159 0.095 Uiso 1 1 calc R U . . .
C4 C 0.9690(3) 0.6357(2) 0.5633(3) 0.0791(8) Uani 1 1 d . . . . .
H4 H 1.022541 0.681230 0.584831 0.095 Uiso 1 1 calc R U . . .
C5 C 0.9159(3) 0.62050(18) 0.4742(2) 0.0715(7) Uani 1 1 d . . . . .
H5 H 0.933930 0.656136 0.435095 0.086 Uiso 1 1 calc R U . . .
C6 C 0.8360(3) 0.55340(16) 0.44116(19) 0.0602(6) Uani 1 1 d . . . . .
H6 H 0.800944 0.544300 0.380249 0.072 Uiso 1 1 calc R U . . .
N2 N 0.7177(2) 0.43378(13) 0.46619(14) 0.0585(5) Uani 1 1 d . . . . .
C8_1 C 0.6590(3) 0.42063(15) 0.36998(16) 0.0577(5) Uani 1 1 d . . . . .
H8A_1 H 0.624345 0.365630 0.358365 0.069 Uiso 1 1 calc R U . . .
H8B_1 H 0.728472 0.426727 0.344448 0.069 Uiso 1 1 calc R U . . .
C9_1 C 0.5477(2) 0.47950(15) 0.32682(15) 0.0513(5) Uani 1 1 d . . . . .
C10_1 C 0.4998(3) 0.51199(18) 0.24355(16) 0.0610(6) Uani 1 1 d . . . . .
H10_1 H 0.531861 0.503364 0.197591 0.073 Uiso 1 1 calc R U . . .
N3_1 N 0.4710(2) 0.50897(11) 0.37121(13) 0.0510(4) Uani 1 1 d . . . . .
N4_1 N 0.3779(2) 0.55825(13) 0.32002(13) 0.0575(5) Uani 1 1 d . . . . .
N5_1 N 0.3958(2) 0.55932(14) 0.24246(13) 0.0612(5) Uani 1 1 d . . . . .
C11A_1 C 0.3105(4) 0.6121(2) 0.16983(19) 0.0837(9) Uani 0.721(5) 1 d . . P A 1
H11B_1 H 0.351654 0.665363 0.175401 0.100 Uiso 0.721(5) 1 calc R U P A 1
H11A_1 H 0.305970 0.589273 0.113347 0.100 Uiso 0.721(5) 1 calc R U P A 1
C12A_1 C 0.1726(3) 0.6209(2) 0.1705(2) 0.0727(11) Uani 0.721(5) 1 d G U P A 1
C13A_1 C 0.0743(4) 0.5662(2) 0.1221(3) 0.113(2) Uani 0.721(5) 1 d G U P A 1
H13A_1 H 0.093873 0.527745 0.086104 0.136 Uiso 0.721(5) 1 calc R U P A 1
C14A_1 C -0.0533(3) 0.5689(3) 0.1274(4) 0.168(4) Uani 0.721(5) 1 d G U P A 1
H14A_1 H -0.119120 0.532288 0.094974 0.201 Uiso 0.721(5) 1 calc R U P A 1
C15A_1 C -0.0826(4) 0.6263(4) 0.1811(4) 0.175(4) Uani 0.721(5) 1 d G U P A 1
H15A_1 H -0.167978 0.628135 0.184689 0.210 Uiso 0.721(5) 1 calc R U P A 1
C16A_1 C 0.0157(6) 0.6810(4) 0.2296(3) 0.149(4) Uani 0.721(5) 1 d G U P A 1
H16A_1 H -0.003844 0.719438 0.265535 0.179 Uiso 0.721(5) 1 calc R U P A 1
C17A_1 C 0.1434(5) 0.6783(2) 0.2243(2) 0.109(2) Uani 0.721(5) 1 d G U P A 1
H17A_1 H 0.209151 0.714896 0.256667 0.131 Uiso 0.721(5) 1 calc R U P A 1
C11B_1 C 0.3105(4) 0.6121(2) 0.16983(19) 0.0837(9) Uani 0.279(5) 1 d . U P A 2
H11C_1 H 0.366381 0.648839 0.150940 0.100 Uiso 0.279(5) 1 calc R U P A 2
H11D_1 H 0.258414 0.579166 0.119354 0.100 Uiso 0.279(5) 1 calc R U P A 2
C12B_1 C 0.2224(10) 0.6573(7) 0.2019(7) 0.100(4) Uani 0.279(5) 1 d G U P A 2
C13B_1 C 0.0954(11) 0.6289(7) 0.1939(8) 0.123(4) Uani 0.279(5) 1 d G U P A 2
H13B_1 H 0.065103 0.579264 0.166448 0.148 Uiso 0.279(5) 1 calc R U P A 2
C14B_1 C 0.0137(10) 0.6747(8) 0.2268(8) 0.152(7) Uani 0.279(5) 1 d G U P A 2
H14B_1 H -0.071249 0.655732 0.221417 0.183 Uiso 0.279(5) 1 calc R U P A 2
C15B_1 C 0.0590(12) 0.7489(8) 0.2677(8) 0.153(6) Uani 0.279(5) 1 d G U P A 2
H15B_1 H 0.004307 0.779573 0.289783 0.184 Uiso 0.279(5) 1 calc R U P A 2
C16B_1 C 0.1859(12) 0.7773(6) 0.2758(7) 0.140(5) Uani 0.279(5) 1 d G U P A 2
H16B_1 H 0.216216 0.826947 0.303181 0.168 Uiso 0.279(5) 1 calc R U P A 2
C17B_1 C 0.2676(10) 0.7315(7) 0.2428(6) 0.107(4) Uani 0.279(5) 1 d G U P A 2
H17B_1 H 0.352570 0.750480 0.248213 0.129 Uiso 0.279(5) 1 calc R U P A 2
C8_2 C 0.7340(3) 0.35769(16) 0.51667(19) 0.0629(6) Uani 1 1 d . . . B 2
H8A_2 H 0.789679 0.367145 0.578199 0.075 Uiso 1 1 calc R U . B 2
H8B_2 H 0.778136 0.317416 0.492542 0.075 Uiso 1 1 calc R U . B 2
C9_2 C 0.5986(2) 0.32698(13) 0.51128(15) 0.0519(5) Uani 1 1 d . . . B 2
C10_2 C 0.5515(3) 0.25191(14) 0.52152(18) 0.0571(6) Uani 1 1 d . . . B 2
H10_2 H 0.598334 0.202976 0.531348 0.069 Uiso 1 1 calc R U . B 2
N3_2 N 0.49513(17) 0.37941(12) 0.49757(11) 0.0480(4) Uani 1 1 d . . . B 2
N4_2 N 0.3877(2) 0.34158(11) 0.49966(12) 0.0508(4) Uani 1 1 d . . . B 2
N5_2 N 0.4226(2) 0.26385(11) 0.51435(13) 0.0521(4) Uani 1 1 d . . . B 2
C11_2 C 0.3236(3) 0.20645(14) 0.52319(17) 0.0590(5) Uani 1 1 d . . . B 2
H11A_2 H 0.345438 0.152482 0.508179 0.071 Uiso 1 1 calc R U . B 2
H11B_2 H 0.235602 0.220779 0.480977 0.071 Uiso 1 1 calc R U . B 2
C12_2 C 0.3168(3) 0.20435(15) 0.61513(17) 0.0584(5) Uani 1 1 d . . . B 2
C13_2 C 0.3661(4) 0.2645(2) 0.6777(2) 0.0847(9) Uani 1 1 d . . . B 2
H131_2 H 0.410920 0.308693 0.665220 0.102 Uiso 1 1 calc R U . B 2
C14_2 C 0.3495(4) 0.2598(3) 0.7596(2) 0.0945(11) Uani 1 1 d . . . B 2
H14_2 H 0.382233 0.301104 0.801154 0.113 Uiso 1 1 calc R U . B 2
C15_2 C 0.2851(4) 0.1945(3) 0.7787(2) 0.0865(10) Uani 1 1 d . . . B 2
H15_2 H 0.273276 0.191483 0.833073 0.104 Uiso 1 1 calc R U . B 2
C16_2 C 0.2393(5) 0.1351(2) 0.7191(3) 0.1004(13) Uani 1 1 d . . . B 2
H16_2 H 0.196571 0.090462 0.732815 0.120 Uiso 1 1 calc R U . B 2
C17_2 C 0.2544(4) 0.1388(2) 0.6368(3) 0.0875(10) Uani 1 1 d . . . B 2
H17_2 H 0.222197 0.096641 0.596260 0.105 Uiso 1 1 calc R U . B 2
Si1 Si 0.500000 0.000000 0.500000 0.0581(3) Uani 1 2 d S . P . .
F1 F 0.3524(2) 0.00435(11) 0.51572(15) 0.0853(6) Uani 1 1 d . . . . .
F2 F 0.4520(2) 0.07683(10) 0.42648(11) 0.0750(5) Uani 1 1 d . . . . .
F3 F 0.4360(2) -0.06755(10) 0.41726(11) 0.0818(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3_2 1.9849(19) . ?
Cu1 N3_2 1.9850(19) 3_666 ?
Cu1 N3_1 1.9928(19) 3_666 ?
Cu1 N3_1 1.9929(19) . ?
C1 C6 1.397(4) . ?
C1 C2 1.401(4) . ?
C1 N2 1.407(3) . ?
C2 C3 1.377(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.365(5) . ?
C5 C6 1.380(4) . ?
N2 C8_1 1.467(3) . ?
N2 C8_2 1.470(3) . ?
C8_1 C9_1 1.495(3) . ?
C9_1 N3_1 1.351(3) . ?
C9_1 C10_1 1.364(4) . ?
C10_1 N5_1 1.347(4) . ?
N3_1 N4_1 1.318(3) . ?
N4_1 N5_1 1.330(3) . ?
N5_1 C11B_1 1.480(3) . ?
N5_1 C11A_1 1.480(3) . ?
C11A_1 C12A_1 1.476(5) . ?
C12A_1 C13A_1 1.3900 . ?
C12A_1 C17A_1 1.3900 . ?
C13A_1 C14A_1 1.3900 . ?
C14A_1 C15A_1 1.3900 . ?
C15A_1 C16A_1 1.3900 . ?
C16A_1 C17A_1 1.3900 . ?
C11B_1 C12B_1 1.429(9) . ?
C12B_1 C13B_1 1.3900 . ?
C12B_1 C17B_1 1.3900 . ?
C13B_1 C14B_1 1.3900 . ?
C14B_1 C15B_1 1.3900 . ?
C15B_1 C16B_1 1.3900 . ?
C16B_1 C17B_1 1.3900 . ?
C8_2 C9_2 1.498(3) . ?
C9_2 N3_2 1.353(3) . ?
C9_2 C10_2 1.365(3) . ?
C10_2 N5_2 1.348(3) . ?
N3_2 N4_2 1.311(3) . ?
N4_2 N5_2 1.329(3) . ?
N5_2 C11_2 1.458(3) . ?
C11_2 C12_2 1.510(3) . ?
C12_2 C17_2 1.375(4) . ?
C12_2 C13_2 1.377(4) . ?
C13_2 C14_2 1.395(5) . ?
C14_2 C15_2 1.367(6) . ?
C15_2 C16_2 1.336(6) . ?
C16_2 C17_2 1.394(5) . ?
Si1 F1 1.677(2) . ?
Si1 F1 1.677(2) 3_656 ?
Si1 F3 1.6828(16) . ?
Si1 F3 1.6829(16) 3_656 ?
Si1 F2 1.6831(15) 3_656 ?
Si1 F2 1.6831(15) . ?

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
N3_2 Cu1 N3_1 93.45(7) . . ?
N3_2 Cu1 N3_1 86.55(7) 3_666 . ?
N3_1 Cu1 N3_1 180.0 3_666 . ?
C6 C1 C2 118.0(3) . . ?
C6 C1 N2 121.4(2) . . ?
C2 C1 N2 120.5(2) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 121.6(3) . . ?
C5 C4 C3 118.7(3) . . ?
C4 C5 C6 121.4(3) . . ?
C5 C6 C1 120.4(3) . . ?
C1 N2 C8_1 118.9(2) . . ?
C1 N2 C8_2 120.9(2) . . ?
C8_1 N2 C8_2 112.4(2) . . ?
N2 C8_1 C9_1 111.4(2) . . ?
N3_1 C9_1 C10_1 107.2(2) . . ?
N3_1 C9_1 C8_1 120.8(2) . . ?
C10_1 C9_1 C8_1 132.0(2) . . ?
N5_1 C10_1 C9_1 104.9(2) . . ?
N4_1 N3_1 C9_1 110.45(19) . . ?
N4_1 N3_1 Cu1 120.07(15) . . ?
C9_1 N3_1 Cu1 128.76(17) . . ?
N3_1 N4_1 N5_1 105.67(19) . . ?
N4_1 N5_1 C10_1 111.8(2) . . ?
N4_1 N5_1 C11B_1 119.9(2) . . ?
C10_1 N5_1 C11B_1 128.2(2) . . ?
N4_1 N5_1 C11A_1 119.9(2) . . ?
C10_1 N5_1 C11A_1 128.2(2) . . ?
C12A_1 C11A_1 N5_1 112.5(3) . . ?
C13A_1 C12A_1 C17A_1 120.0 . . ?
C13A_1 C12A_1 C11A_1 118.8(3) . . ?
C17A_1 C12A_1 C11A_1 120.9(3) . . ?
C12A_1 C13A_1 C14A_1 120.0 . . ?
C15A_1 C14A_1 C13A_1 120.0 . . ?
C14A_1 C15A_1 C16A_1 120.0 . . ?
C17A_1 C16A_1 C15A_1 120.0 . . ?
C16A_1 C17A_1 C12A_1 120.0 . . ?
C12B_1 C11B_1 N5_1 108.4(4) . . ?
C13B_1 C12B_1 C17B_1 120.0 . . ?
C13B_1 C12B_1 C11B_1 122.1(7) . . ?
C17B_1 C12B_1 C11B_1 117.9(7) . . ?
C14B_1 C13B_1 C12B_1 120.0 . . ?
C13B_1 C14B_1 C15B_1 120.0 . . ?
C16B_1 C15B_1 C14B_1 120.0 . . ?
C15B_1 C16B_1 C17B_1 120.0 . . ?
C16B_1 C17B_1 C12B_1 120.0 . . ?
N2 C8_2 C9_2 109.5(2) . . ?
N3_2 C9_2 C10_2 106.5(2) . . ?
N3_2 C9_2 C8_2 120.2(2) . . ?
C10_2 C9_2 C8_2 133.2(2) . . ?
N5_2 C10_2 C9_2 105.3(2) . . ?
N4_2 N3_2 C9_2 110.97(19) . . ?
N4_2 N3_2 Cu1 119.40(14) . . ?
C9_2 N3_2 Cu1 128.33(15) . . ?
N3_2 N4_2 N5_2 105.74(18) . . ?
N4_2 N5_2 C10_2 111.48(19) . . ?
N4_2 N5_2 C11_2 118.4(2) . . ?
C10_2 N5_2 C11_2 130.1(2) . . ?
N5_2 C11_2 C12_2 113.5(2) . . ?
C17_2 C12_2 C13_2 118.1(3) . . ?
C17_2 C12_2 C11_2 117.6(2) . . ?
C13_2 C12_2 C11_2 124.3(2) . . ?
C12_2 C13_2 C14_2 120.7(3) . . ?
C15_2 C14_2 C13_2 119.9(4) . . ?
C16_2 C15_2 C14_2 119.9(3) . . ?
C15_2 C16_2 C17_2 121.1(3) . . ?
C12_2 C17_2 C16_2 120.3(3) . . ?
F1 Si1 F1 180.0 . 3_656 ?
F1 Si1 F3 90.66(11) . . ?
F1 Si1 F3 89.33(11) 3_656 . ?
F1 Si1 F3 89.33(11) . 3_656 ?
F1 Si1 F3 90.67(11) 3_656 3_656 ?
F3 Si1 F3 180.0 . 3_656 ?
F1 Si1 F2 89.50(9) . 3_656 ?
F1 Si1 F2 90.50(9) 3_656 3_656 ?
F3 Si1 F2 89.88(9) . 3_656 ?
F3 Si1 F2 90.12(9) 3_656 3_656 ?
F1 Si1 F2 90.50(9) . . ?
F1 Si1 F2 89.50(9) 3_656 . ?
F3 Si1 F2 90.12(9) . . ?
F3 Si1 F2 89.88(9) 3_656 . ?
F2 Si1 F2 180.0 3_656 . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.068


