# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1939829'
loop_
_audit_author_name
_audit_author_address
'Lidija Andros Dubraja'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Cu2 Fe N5 O17'
_chemical_formula_weight         883.43

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'
Fe Fe -1.1336 3.1974 '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                   7.881(5)
_cell_length_b                   9.879(5)
_cell_length_c                   21.399(5)
_cell_angle_alpha                80.536(5)
_cell_angle_beta                 88.690(5)
_cell_angle_gamma                81.763(5)
_cell_volume                     1626.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5762
_cell_measurement_theta_min      4.1910
_cell_measurement_theta_max      75.6320

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_F_000             890
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    5.842
_exptl_absorpt_correction_T_min  0.34146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            15164
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.189
_diffrn_reflns_theta_max         76.375
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6714
_reflns_number_gt                5344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1279P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6714
_refine_ls_number_parameters     496
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_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 0.1720(8) 0.3343(6) 0.4943(2) 0.0698(14) Uani 1 1 d . . . . .
H1 H 0.154497 0.411402 0.514623 0.084 Uiso 1 1 calc R U . . .
C2 C 0.1628(10) 0.3539(8) 0.4293(3) 0.0855(19) Uani 1 1 d . . . . .
H2 H 0.139389 0.442477 0.405816 0.103 Uiso 1 1 calc R U . . .
C3 C 0.1892(11) 0.2394(9) 0.4000(3) 0.089(2) Uani 1 1 d . . . . .
H3 H 0.182698 0.250065 0.356123 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2253(9) 0.1087(8) 0.4350(3) 0.0767(16) Uani 1 1 d . . . . .
H4 H 0.245826 0.030921 0.415122 0.092 Uiso 1 1 calc R U . . .
C5 C 0.2302(7) 0.0957(6) 0.5009(2) 0.0580(11) Uani 1 1 d . . . . .
C6 C 0.2642(6) -0.0380(5) 0.5443(2) 0.0553(10) Uani 1 1 d . . . . .
C7 C 0.2880(10) -0.1668(7) 0.5249(3) 0.0786(17) Uani 1 1 d . . . . .
H7 H 0.283434 -0.173277 0.482135 0.094 Uiso 1 1 calc R U . . .
C8 C 0.3184(10) -0.2849(7) 0.5696(4) 0.0855(19) Uani 1 1 d . . . . .
H8 H 0.334879 -0.371843 0.557251 0.103 Uiso 1 1 calc R U . . .
C9 C 0.3241(10) -0.2732(6) 0.6326(3) 0.0784(17) Uani 1 1 d . . . . .
H9 H 0.343513 -0.351513 0.663620 0.094 Uiso 1 1 calc R U . . .
C10 C 0.3001(8) -0.1416(6) 0.6485(2) 0.0660(13) Uani 1 1 d . . . . .
H10 H 0.306037 -0.132437 0.690972 0.079 Uiso 1 1 calc R U . . .
C11 C 0.0139(9) 0.7213(7) 0.7815(5) 0.092(2) Uani 1 1 d . . . . .
H11 H -0.000641 0.704360 0.740629 0.110 Uiso 1 1 calc R U . . .
C12 C -0.0257(11) 0.8562(9) 0.7948(6) 0.121(4) Uani 1 1 d . . . . .
H12 H -0.063911 0.930104 0.763125 0.145 Uiso 1 1 calc R U . . .
C13 C -0.0065(11) 0.8757(10) 0.8556(7) 0.134(5) Uani 1 1 d . . . . .
H13 H -0.032530 0.964475 0.865596 0.161 Uiso 1 1 calc R U . . .
C14 C 0.0515(10) 0.7651(10) 0.9036(5) 0.108(3) Uani 1 1 d . . . . .
H14 H 0.060460 0.779001 0.945300 0.130 Uiso 1 1 calc R U . . .
C15 C 0.0950(8) 0.6350(8) 0.8873(4) 0.085(2) Uani 1 1 d . . . . .
C16 C 0.1778(8) 0.5168(8) 0.9301(3) 0.0745(16) Uani 1 1 d . . . . .
C17 C 0.2286(12) 0.5110(11) 0.9939(4) 0.106(3) Uani 1 1 d . . . . .
H17 H 0.200270 0.588816 1.013341 0.128 Uiso 1 1 calc R U . . .
C18 C 0.3163(16) 0.3961(13) 1.0267(4) 0.121(3) Uani 1 1 d . . . . .
H18 H 0.350241 0.394262 1.068162 0.145 Uiso 1 1 calc R U . . .
C19 C 0.3546(13) 0.2828(12) 0.9983(4) 0.107(3) Uani 1 1 d . . . . .
H19 H 0.414298 0.201561 1.020310 0.129 Uiso 1 1 calc R U . . .
C20 C 0.3040(9) 0.2891(8) 0.9363(3) 0.0786(16) Uani 1 1 d . . . . .
H20 H 0.331539 0.211252 0.916893 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1644(5) 0.3654(4) 0.69481(19) 0.0458(8) Uani 1 1 d . . . . .
C22 C 0.2106(5) 0.2283(4) 0.74016(19) 0.0442(8) Uani 1 1 d . . . . .
N1 N 0.2052(5) 0.2083(5) 0.52928(17) 0.0549(9) Uani 1 1 d . . . . .
N2 N 0.2692(5) -0.0282(4) 0.60561(18) 0.0531(9) Uani 1 1 d . . . . .
N3 N 0.0714(6) 0.6187(5) 0.8261(3) 0.0669(12) Uani 1 1 d . . . . .
N4 N 0.2170(6) 0.4033(6) 0.9037(2) 0.0653(11) Uani 1 1 d . . . . .
Cu1 Cu 0.22569(10) 0.16680(7) 0.62278(3) 0.0538(2) Uani 1 1 d . . . . .
Cu2 Cu 0.15222(9) 0.42726(7) 0.81290(3) 0.0559(2) Uani 1 1 d . . . . .
N5 N 0.4233(7) 0.9523(5) 0.8375(3) 0.0797(15) Uani 1 1 d D . . . .
H5A H 0.331(6) 0.999(6) 0.815(3) 0.096 Uiso 1 1 d D U . . .
H5B H 0.447(8) 0.865(4) 0.828(3) 0.096 Uiso 1 1 d D U . . .
H5C H 0.406(8) 0.949(6) 0.8795(17) 0.096 Uiso 1 1 d D U . . .
H5D H 0.515(6) 0.998(6) 0.826(3) 0.096 Uiso 1 1 d D U . . .
O17 O 0.7855(9) 0.0106(7) 1.0448(3) 0.1059(17) Uani 1 1 d D . . . .
H17A H 0.855(10) 0.070(10) 1.024(2) 0.159 Uiso 1 1 d D U . . .
H17B H 0.705(6) 0.024(11) 1.0123(11) 0.159 Uiso 1 1 d D U . . .
C23 C 0.5034(6) 0.5939(5) 0.8045(2) 0.0522(10) Uani 1 1 d . . . . .
C24 C 0.6289(6) 0.6490(5) 0.7551(2) 0.0515(9) Uani 1 1 d . . . . .
C25 C 0.8037(6) 0.2200(5) 0.6636(2) 0.0515(10) Uani 1 1 d . . . . .
C26 C 0.6035(6) 0.2447(5) 0.6571(2) 0.0532(10) Uani 1 1 d . . . . .
C27 C 0.7012(6) 0.1577(5) 0.8735(2) 0.0537(10) Uani 1 1 d . . . . .
C28 C 0.8395(6) 0.2503(4) 0.8809(2) 0.0493(9) Uani 1 1 d . . . . .
O1 O 0.1662(4) 0.3604(3) 0.63674(14) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.2424(4) 0.1202(3) 0.71663(13) 0.0495(7) Uani 1 1 d . . . . .
O3 O 0.2141(4) 0.2338(3) 0.79796(13) 0.0498(7) Uani 1 1 d . . . . .
O4 O 0.1309(4) 0.4710(3) 0.72026(16) 0.0544(7) Uani 1 1 d . . . . .
O5 O 0.4815(4) 0.4685(4) 0.80479(17) 0.0557(7) Uani 1 1 d . . . . .
O6 O 0.7189(4) 0.5534(3) 0.72921(16) 0.0556(7) Uani 1 1 d . . . . .
O7 O 0.4323(6) 0.6682(4) 0.8406(2) 0.0776(12) Uani 1 1 d . . . . .
O8 O 0.6375(6) 0.7723(4) 0.7438(2) 0.0716(10) Uani 1 1 d . . . . .
O9 O 0.8564(4) 0.2677(4) 0.71111(16) 0.0550(8) Uani 1 1 d . . . . .
O10 O 0.5276(4) 0.3199(4) 0.69577(16) 0.0585(8) Uani 1 1 d . . . . .
O11 O 0.8927(4) 0.1617(5) 0.62658(18) 0.0680(10) Uani 1 1 d . . . . .
O12 O 0.5350(5) 0.1934(5) 0.61827(18) 0.0699(11) Uani 1 1 d . . . . .
O13 O 0.6271(4) 0.1843(3) 0.81971(17) 0.0562(7) Uani 1 1 d . . . . .
O14 O 0.8472(4) 0.3495(3) 0.83538(14) 0.0475(6) Uani 1 1 d . . . . .
O15 O 0.6726(6) 0.0666(5) 0.9161(2) 0.0790(11) Uani 1 1 d D . . . .
O16 O 0.9311(6) 0.2223(4) 0.92849(18) 0.0728(10) Uani 1 1 d D . . . .
Fe1 Fe 0.67720(8) 0.36001(7) 0.76331(3) 0.04350(19) 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
C1 N1 1.337(7) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(6) . ?
C5 C6 1.478(8) . ?
C6 N2 1.334(6) . ?
C6 C7 1.389(7) . ?
C7 C8 1.377(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.323(7) . ?
C10 H10 0.9300 . ?
C11 N3 1.309(10) . ?
C11 C12 1.398(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9300 . ?
C15 N3 1.365(9) . ?
C15 C16 1.445(12) . ?
C16 N4 1.331(8) . ?
C16 C17 1.421(11) . ?
C17 C18 1.339(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(9) . ?
C19 H19 0.9300 . ?
C20 N4 1.332(9) . ?
C20 H20 0.9300 . ?
C21 O4 1.247(5) . ?
C21 O1 1.251(5) . ?
C21 C22 1.534(6) . ?
C22 O2 1.245(5) . ?
C22 O3 1.248(5) . ?
N1 Cu1 1.981(4) . ?
N2 Cu1 2.001(4) . ?
N3 Cu2 1.971(4) . ?
N4 Cu2 1.988(4) . ?
Cu1 O1 1.973(3) . ?
Cu1 O2 1.988(3) . ?
Cu2 O4 1.964(3) . ?
Cu2 O3 1.980(3) . ?
N5 H5A 0.91(4) . ?
N5 H5B 0.91(4) . ?
N5 H5C 0.90(4) . ?
N5 H5D 0.92(4) . ?
O17 H17A 0.917(18) . ?
O17 H17B 0.930(19) . ?
C23 O7 1.223(6) . ?
C23 O5 1.275(6) . ?
C23 C24 1.520(7) . ?
C24 O8 1.214(6) . ?
C24 O6 1.291(6) . ?
C25 O11 1.209(6) . ?
C25 O9 1.288(5) . ?
C25 C26 1.567(6) . ?
C26 O12 1.215(5) . ?
C26 O10 1.283(5) . ?
C27 O15 1.213(7) . ?
C27 O13 1.274(6) . ?
C27 C28 1.547(6) . ?
C28 O16 1.232(6) . ?
C28 O14 1.271(6) . ?
O5 Fe1 2.023(3) . ?
O6 Fe1 2.000(4) . ?
O9 Fe1 1.992(3) . ?
O10 Fe1 2.009(3) . ?
O13 Fe1 2.028(4) . ?
O14 Fe1 2.046(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
N1 C1 C2 122.3(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.7(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 124.3(5) . . ?
N2 C6 C7 120.5(5) . . ?
N2 C6 C5 115.2(4) . . ?
C7 C6 C5 124.4(5) . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 122.4(5) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 120.6(9) . . ?
N3 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 117.7(10) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 118.2(9) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N3 C15 C14 118.7(9) . . ?
N3 C15 C16 117.6(5) . . ?
C14 C15 C16 123.6(7) . . ?
N4 C16 C17 118.2(8) . . ?
N4 C16 C15 113.7(5) . . ?
C17 C16 C15 128.0(7) . . ?
C18 C17 C16 121.5(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 119.3(9) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
N4 C20 C19 121.9(8) . . ?
N4 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O4 C21 O1 126.9(4) . . ?
O4 C21 C22 115.7(4) . . ?
O1 C21 C22 117.3(4) . . ?
O2 C22 O3 125.0(4) . . ?
O2 C22 C21 117.7(4) . . ?
O3 C22 C21 117.3(4) . . ?
C1 N1 C5 119.8(4) . . ?
C1 N1 Cu1 126.1(4) . . ?
C5 N1 Cu1 114.1(3) . . ?
C10 N2 C6 120.1(4) . . ?
C10 N2 Cu1 126.2(3) . . ?
C6 N2 Cu1 113.7(3) . . ?
C11 N3 C15 123.2(6) . . ?
C11 N3 Cu2 125.1(5) . . ?
C15 N3 Cu2 111.6(5) . . ?
C16 N4 C20 120.3(5) . . ?
C16 N4 Cu2 114.5(5) . . ?
C20 N4 Cu2 125.0(4) . . ?
O1 Cu1 N1 95.84(15) . . ?
O1 Cu1 O2 85.43(12) . . ?
N1 Cu1 O2 178.24(16) . . ?
O1 Cu1 N2 175.80(14) . . ?
N1 Cu1 N2 82.04(17) . . ?
O2 Cu1 N2 96.61(14) . . ?
O4 Cu2 N3 94.30(19) . . ?
O4 Cu2 O3 84.36(12) . . ?
N3 Cu2 O3 175.37(16) . . ?
O4 Cu2 N4 167.94(18) . . ?
N3 Cu2 N4 82.6(2) . . ?
O3 Cu2 N4 99.61(18) . . ?
H5A N5 H5B 109.8(19) . . ?
H5A N5 H5C 111.2(19) . . ?
H5B N5 H5C 110.4(19) . . ?
H5A N5 H5D 107.9(19) . . ?
H5B N5 H5D 108.5(19) . . ?
H5C N5 H5D 108.8(19) . . ?
H17A O17 H17B 95(3) . . ?
O7 C23 O5 124.7(5) . . ?
O7 C23 C24 120.3(4) . . ?
O5 C23 C24 115.0(4) . . ?
O8 C24 O6 126.5(5) . . ?
O8 C24 C23 120.0(5) . . ?
O6 C24 C23 113.5(4) . . ?
O11 C25 O9 126.2(4) . . ?
O11 C25 C26 120.9(4) . . ?
O9 C25 C26 112.8(4) . . ?
O12 C26 O10 126.4(4) . . ?
O12 C26 C25 119.9(4) . . ?
O10 C26 C25 113.7(3) . . ?
O15 C27 O13 124.9(5) . . ?
O15 C27 C28 120.7(4) . . ?
O13 C27 C28 114.3(4) . . ?
O16 C28 O14 126.3(4) . . ?
O16 C28 C27 118.9(5) . . ?
O14 C28 C27 114.8(4) . . ?
C21 O1 Cu1 110.0(3) . . ?
C22 O2 Cu1 109.5(3) . . ?
C22 O3 Cu2 110.5(3) . . ?
C21 O4 Cu2 112.0(3) . . ?
C23 O5 Fe1 112.7(3) . . ?
C24 O6 Fe1 115.1(3) . . ?
C25 O9 Fe1 116.7(3) . . ?
C26 O10 Fe1 115.5(3) . . ?
C27 O13 Fe1 115.4(3) . . ?
C28 O14 Fe1 115.0(3) . . ?
O9 Fe1 O6 95.66(15) . . ?
O9 Fe1 O10 80.54(13) . . ?
O6 Fe1 O10 101.90(15) . . ?
O9 Fe1 O5 172.05(15) . . ?
O6 Fe1 O5 79.99(15) . . ?
O10 Fe1 O5 93.78(14) . . ?
O9 Fe1 O13 96.19(16) . . ?
O6 Fe1 O13 164.78(14) . . ?
O10 Fe1 O13 89.45(15) . . ?
O5 Fe1 O13 89.27(15) . . ?
O9 Fe1 O14 91.81(13) . . ?
O6 Fe1 O14 90.49(13) . . ?
O10 Fe1 O14 165.96(14) . . ?
O5 Fe1 O14 94.87(14) . . ?
O13 Fe1 O14 79.63(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(11) . . . . ?
C1 C2 C3 C4 -0.5(13) . . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C3 C4 C5 N1 -1.9(10) . . . . ?
C3 C4 C5 C6 178.9(6) . . . . ?
N1 C5 C6 N2 -1.4(7) . . . . ?
C4 C5 C6 N2 177.9(5) . . . . ?
N1 C5 C6 C7 177.8(6) . . . . ?
C4 C5 C6 C7 -2.9(10) . . . . ?
N2 C6 C7 C8 -0.6(10) . . . . ?
C5 C6 C7 C8 -179.8(6) . . . . ?
C6 C7 C8 C9 0.2(12) . . . . ?
C7 C8 C9 C10 -0.5(12) . . . . ?
C8 C9 C10 N2 1.3(11) . . . . ?
N3 C11 C12 C13 -1.6(14) . . . . ?
C11 C12 C13 C14 0.2(15) . . . . ?
C12 C13 C14 C15 2.2(14) . . . . ?
C13 C14 C15 N3 -3.3(11) . . . . ?
C13 C14 C15 C16 171.4(7) . . . . ?
N3 C15 C16 N4 -1.7(8) . . . . ?
C14 C15 C16 N4 -176.4(6) . . . . ?
N3 C15 C16 C17 174.5(7) . . . . ?
C14 C15 C16 C17 -0.2(11) . . . . ?
N4 C16 C17 C18 1.2(13) . . . . ?
C15 C16 C17 C18 -174.9(9) . . . . ?
C16 C17 C18 C19 -1.0(16) . . . . ?
C17 C18 C19 C20 0.7(16) . . . . ?
C18 C19 C20 N4 -0.6(14) . . . . ?
O4 C21 C22 O2 178.9(4) . . . . ?
O1 C21 C22 O2 -1.9(6) . . . . ?
O4 C21 C22 O3 -1.3(6) . . . . ?
O1 C21 C22 O3 177.8(4) . . . . ?
C2 C1 N1 C5 -0.3(10) . . . . ?
C2 C1 N1 Cu1 178.9(5) . . . . ?
C4 C5 N1 C1 1.2(8) . . . . ?
C6 C5 N1 C1 -179.4(5) . . . . ?
C4 C5 N1 Cu1 -178.0(5) . . . . ?
C6 C5 N1 Cu1 1.4(6) . . . . ?
C9 C10 N2 C6 -1.7(9) . . . . ?
C9 C10 N2 Cu1 178.1(5) . . . . ?
C7 C6 N2 C10 1.3(8) . . . . ?
C5 C6 N2 C10 -179.4(5) . . . . ?
C7 C6 N2 Cu1 -178.5(5) . . . . ?
C5 C6 N2 Cu1 0.8(6) . . . . ?
C12 C11 N3 C15 0.5(11) . . . . ?
C12 C11 N3 Cu2 -174.1(6) . . . . ?
C14 C15 N3 C11 2.1(10) . . . . ?
C16 C15 N3 C11 -172.9(6) . . . . ?
C14 C15 N3 Cu2 177.3(5) . . . . ?
C16 C15 N3 Cu2 2.3(7) . . . . ?
C17 C16 N4 C20 -1.1(9) . . . . ?
C15 C16 N4 C20 175.5(6) . . . . ?
C17 C16 N4 Cu2 -176.4(5) . . . . ?
C15 C16 N4 Cu2 0.2(6) . . . . ?
C19 C20 N4 C16 0.9(11) . . . . ?
C19 C20 N4 Cu2 175.6(6) . . . . ?
O7 C23 C24 O8 -12.6(7) . . . . ?
O5 C23 C24 O8 167.8(4) . . . . ?
O7 C23 C24 O6 167.0(5) . . . . ?
O5 C23 C24 O6 -12.7(5) . . . . ?
O11 C25 C26 O12 7.2(9) . . . . ?
O9 C25 C26 O12 -172.8(5) . . . . ?
O11 C25 C26 O10 -173.3(5) . . . . ?
O9 C25 C26 O10 6.6(7) . . . . ?
O15 C27 C28 O16 6.6(7) . . . . ?
O13 C27 C28 O16 -172.0(4) . . . . ?
O15 C27 C28 O14 -174.1(5) . . . . ?
O13 C27 C28 O14 7.4(6) . . . . ?
O4 C21 O1 Cu1 -179.6(4) . . . . ?
C22 C21 O1 Cu1 1.4(5) . . . . ?
O3 C22 O2 Cu1 -178.5(4) . . . . ?
C21 C22 O2 Cu1 1.2(5) . . . . ?
O2 C22 O3 Cu2 -179.4(4) . . . . ?
C21 C22 O3 Cu2 0.9(5) . . . . ?
O1 C21 O4 Cu2 -178.1(4) . . . . ?
C22 C21 O4 Cu2 1.0(5) . . . . ?
O7 C23 O5 Fe1 -158.7(4) . . . . ?
C24 C23 O5 Fe1 21.0(5) . . . . ?
O8 C24 O6 Fe1 176.9(4) . . . . ?
C23 C24 O6 Fe1 -2.6(4) . . . . ?
O11 C25 O9 Fe1 179.6(5) . . . . ?
C26 C25 O9 Fe1 -0.4(6) . . . . ?
O12 C26 O10 Fe1 169.8(5) . . . . ?
C25 C26 O10 Fe1 -9.6(6) . . . . ?
O15 C27 O13 Fe1 171.4(4) . . . . ?
C28 C27 O13 Fe1 -10.2(5) . . . . ?
O16 C28 O14 Fe1 178.5(4) . . . . ?
C27 C28 O14 Fe1 -0.8(5) . . . . ?

_refine_diff_density_max         1.143
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.113



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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1939831'
loop_
_audit_author_name
_audit_author_address
'Lidija Andros Dubraja'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cu Fe2 N6 O13'
_chemical_formula_weight         923.85

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_H-M_alt        'P 41 3 2'
_space_group_name_Hall           'P 4bd 2ab 3'

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

_cell_length_a                   15.3810(3)
_cell_length_b                   15.3810(3)
_cell_length_c                   15.3810(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3638.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2665
_cell_measurement_theta_min      2.8717
_cell_measurement_theta_max      75.6687

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.663
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4988
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.065
_diffrn_reflns_theta_max         75.760
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1267
_reflns_number_gt                1184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+3.4080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.414(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1267
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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 0.4420(4) 0.3080(4) 0.875000 0.0481(19) Uani 1 2 d S T P . .
C2 C 0.5138(4) 0.2362(4) 0.875000 0.0439(17) Uani 1 2 d S T P . .
C3 C 0.1214(4) 0.4329(4) 0.4396(3) 0.0453(12) Uani 1 1 d . . . . .
H3 H 0.121126 0.489540 0.460647 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1187(5) 0.4194(5) 0.3513(3) 0.0579(16) Uani 1 1 d . . . . .
H4 H 0.116548 0.466415 0.313408 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1192(5) 0.3353(5) 0.3191(4) 0.0592(17) Uani 1 1 d . . . . .
H5 H 0.117498 0.325357 0.259500 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1223(4) 0.2658(4) 0.3771(4) 0.0498(14) Uani 1 1 d . . . . .
H6 H 0.122972 0.208850 0.356868 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1244(3) 0.2830(3) 0.4657(3) 0.0344(10) Uani 1 1 d . . . . .
Cu1 Cu 0.125000 0.375000 0.625000 0.0290(4) Uani 1 6 d S T P . .
Fe1 Fe 0.35341(6) 0.14659(6) 0.85341(6) 0.0455(5) Uani 1 3 d S T P . .
N1 N 0.1245(3) 0.3658(3) 0.4971(2) 0.0315(8) Uani 1 1 d . . . . .
O1 O 0.3664(3) 0.2832(3) 0.8599(3) 0.0554(11) Uani 1 1 d . . . . .
O2 O 0.4897(3) 0.1600(3) 0.8658(3) 0.0514(10) Uani 1 1 d . . . . .
O3 O 0.375000 0.375000 0.375000 0.34(3) Uani 1 6 d S T P . .


_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 O1 1.246(5) 8_556 ?
C1 O1 1.246(5) . ?
C1 C2 1.563(11) . ?
C2 O2 1.238(6) . ?
C2 O2 1.238(6) 8_556 ?
C3 N1 1.359(7) . ?
C3 C4 1.375(7) . ?
C4 C5 1.384(10) . ?
C5 C6 1.393(10) . ?
C6 C7 1.388(7) . ?
C7 N1 1.362(6) . ?
C7 C7 1.465(10) 22_545 ?
Cu1 N1 1.973(4) . ?
Cu1 N1 1.973(4) 22_545 ?
Cu1 N1 1.973(4) 14 ?
Cu1 N1 1.973(4) 10_565 ?
Cu1 N1 1.973(4) 6_456 ?
Cu1 N1 1.973(4) 20_456 ?
Fe1 O1 2.112(4) 20_456 ?
Fe1 O1 2.112(4) 10_565 ?
Fe1 O1 2.112(4) . ?
Fe1 O2 2.114(4) 20_456 ?
Fe1 O2 2.114(4) 10_565 ?
Fe1 O2 2.114(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O1 127.4(8) 8_556 . ?
O1 C1 C2 116.3(4) 8_556 . ?
O1 C1 C2 116.3(4) . . ?
O2 C2 O2 125.6(7) . 8_556 ?
O2 C2 C1 117.2(4) . . ?
O2 C2 C1 117.2(4) 8_556 . ?
N1 C3 C4 121.9(6) . . ?
C3 C4 C5 119.6(6) . . ?
C4 C5 C6 119.2(5) . . ?
C7 C6 C5 118.9(5) . . ?
N1 C7 C6 121.8(5) . . ?
N1 C7 C7 114.2(3) . 22_545 ?
C6 C7 C7 124.0(4) . 22_545 ?
N1 Cu1 N1 81.8(2) . 22_545 ?
N1 Cu1 N1 90.7(2) . 14 ?
N1 Cu1 N1 93.91(16) 22_545 14 ?
N1 Cu1 N1 93.91(16) . 10_565 ?
N1 Cu1 N1 173.9(2) 22_545 10_565 ?
N1 Cu1 N1 81.8(2) 14 10_565 ?
N1 Cu1 N1 173.9(2) . 6_456 ?
N1 Cu1 N1 93.91(16) 22_545 6_456 ?
N1 Cu1 N1 93.91(16) 14 6_456 ?
N1 Cu1 N1 90.7(2) 10_565 6_456 ?
N1 Cu1 N1 93.91(16) . 20_456 ?
N1 Cu1 N1 90.7(2) 22_545 20_456 ?
N1 Cu1 N1 173.9(2) 14 20_456 ?
N1 Cu1 N1 93.91(16) 10_565 20_456 ?
N1 Cu1 N1 81.8(2) 6_456 20_456 ?
O1 Fe1 O1 97.85(15) 20_456 10_565 ?
O1 Fe1 O1 97.86(15) 20_456 . ?
O1 Fe1 O1 97.85(15) 10_565 . ?
O1 Fe1 O2 78.79(16) 20_456 20_456 ?
O1 Fe1 O2 92.95(18) 10_565 20_456 ?
O1 Fe1 O2 169.05(17) . 20_456 ?
O1 Fe1 O2 169.04(17) 20_456 10_565 ?
O1 Fe1 O2 78.79(16) 10_565 10_565 ?
O1 Fe1 O2 92.95(18) . 10_565 ?
O2 Fe1 O2 90.91(17) 20_456 10_565 ?
O1 Fe1 O2 92.95(18) 20_456 . ?
O1 Fe1 O2 169.04(17) 10_565 . ?
O1 Fe1 O2 78.79(16) . . ?
O2 Fe1 O2 90.91(17) 20_456 . ?
O2 Fe1 O2 90.91(17) 10_565 . ?
C3 N1 C7 118.6(4) . . ?
C3 N1 Cu1 126.5(4) . . ?
C7 N1 Cu1 114.9(3) . . ?
C1 O1 Fe1 113.7(4) . . ?
C2 O2 Fe1 113.6(4) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.080



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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1939830'
loop_
_audit_author_name
_audit_author_address
'Lidija Andros Dubraja'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 Cu2 Fe K N4 O17'
_chemical_formula_weight         902.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   7.8701(14)
_cell_length_b                   9.6808(10)
_cell_length_c                   21.3966(14)
_cell_angle_alpha                80.389(7)
_cell_angle_beta                 88.275(11)
_cell_angle_gamma                81.506(13)
_cell_volume                     1589.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9
_cell_measurement_theta_min      5.48
_cell_measurement_theta_max      14.15

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.996
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  'Enraf Nonius FR590'
_diffrn_measurement_method       'non-profiled ω/2τ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6331
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_full        24.980
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5594
_reflns_number_gt                4755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0671P)²+1.2605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5594
_refine_ls_number_parameters     539
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.052
_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 0.22581(6) 0.16451(4) 0.12340(2) 0.03687(13) Uani 1 1 d . . . . .
Cu2 Cu 0.14017(6) 0.42932(4) 0.31373(2) 0.03997(14) Uani 1 1 d . . . . .
O1 O 0.1623(3) 0.3603(2) 0.13783(10) 0.0339(5) Uani 1 1 d . . . . .
O2 O 0.2441(3) 0.1152(2) 0.21705(10) 0.0331(5) Uani 1 1 d . . . . .
O3 O 0.2086(3) 0.2310(2) 0.29910(10) 0.0347(5) Uani 1 1 d . . . . .
O4 O 0.1231(3) 0.4731(2) 0.22121(11) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.2056(4) 0.2087(3) 0.03038(13) 0.0365(6) Uani 1 1 d . . . . .
N2 N 0.2715(4) -0.0320(3) 0.10579(13) 0.0360(6) Uani 1 1 d . . . . .
C1 C 0.1717(5) 0.3378(4) -0.00429(18) 0.0503(9) Uani 1 1 d . . . . .
H1 H 0.153376 0.416242 0.016221 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1631(6) 0.3582(5) -0.06943(19) 0.0621(11) Uani 1 1 d . . . . .
H2 H 0.138814 0.448848 -0.092699 0.074 Uiso 1 1 calc R U . . .
C3 C 0.1913(7) 0.2416(5) -0.09933(19) 0.0650(12) Uani 1 1 d . . . . .
H3 H 0.186189 0.252917 -0.143289 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2271(6) 0.1075(5) -0.06410(18) 0.0556(10) Uani 1 1 d . . . . .
H4 H 0.247585 0.028133 -0.083917 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2319(4) 0.0939(4) 0.00107(16) 0.0391(8) Uani 1 1 d . . . . .
C6 C 0.2665(4) -0.0425(4) 0.04370(16) 0.0382(8) Uani 1 1 d . . . . .
C7 C 0.2923(6) -0.1734(5) 0.0240(2) 0.0569(11) Uani 1 1 d . . . . .
H7 H 0.288536 -0.180004 -0.018753 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3239(6) -0.2942(4) 0.0693(2) 0.0626(12) Uani 1 1 d . . . . .
H8 H 0.341547 -0.382999 0.057046 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3290(6) -0.2832(4) 0.1317(2) 0.0559(10) Uani 1 1 d . . . . .
H9 H 0.349694 -0.363780 0.162428 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3031(5) -0.1507(4) 0.14857(18) 0.0471(9) Uani 1 1 d . . . . .
H10 H 0.307648 -0.143086 0.191230 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1598(4) 0.3649(3) 0.19597(15) 0.0303(7) Uani 1 1 d . . . . .
C22 C 0.2073(4) 0.2256(3) 0.24121(15) 0.0289(6) Uani 1 1 d . . . . .
N3A N 0.0666(7) 0.6172(5) 0.3312(5) 0.0344(15) Uani 0.61(2) 1 d G U P A 1
C11A C 0.0083(9) 0.7319(6) 0.2849(5) 0.042(2) Uani 0.61(2) 1 d G U P A 1
H11A H -0.009078 0.717983 0.243771 0.051 Uiso 0.61(2) 1 calc R U P A 1
C12A C -0.0241(9) 0.8674(5) 0.3003(7) 0.058(3) Uani 0.61(2) 1 d G U P A 1
H12A H -0.063186 0.944101 0.269326 0.070 Uiso 0.61(2) 1 calc R U P A 1
C13A C 0.0018(8) 0.8881(7) 0.3618(7) 0.067(3) Uani 0.61(2) 1 d G U P A 1
H13A H -0.019892 0.978763 0.372025 0.080 Uiso 0.61(2) 1 calc R U P A 1
C14A C 0.0602(10) 0.7734(10) 0.4080(6) 0.061(3) Uani 0.61(2) 1 d G U P A 1
H14A H 0.077510 0.787306 0.449170 0.073 Uiso 0.61(2) 1 calc R U P A 1
C15A C 0.0926(9) 0.6379(8) 0.3927(5) 0.040(2) Uani 0.61(2) 1 d G U P A 1
N4A N 0.2047(9) 0.3967(10) 0.4060(3) 0.0333(16) Uani 0.61(2) 1 d G U P A 1
C16A C 0.1757(12) 0.5188(9) 0.4333(3) 0.035(2) Uani 0.61(2) 1 d G U P A 1
C17A C 0.2307(13) 0.5159(12) 0.4947(3) 0.052(3) Uani 0.61(2) 1 d G U P A 1
H17A H 0.211282 0.597599 0.512928 0.062 Uiso 0.61(2) 1 calc R U P A 1
C18A C 0.3146(11) 0.3909(14) 0.5288(3) 0.069(3) Uani 0.61(2) 1 d G U P A 1
H18A H 0.351319 0.388932 0.569904 0.082 Uiso 0.61(2) 1 calc R U P A 1
C19A C 0.3435(12) 0.2688(13) 0.5016(4) 0.071(3) Uani 0.61(2) 1 d G U P A 1
H19A H 0.399662 0.185149 0.524392 0.085 Uiso 0.61(2) 1 calc R U P A 1
C20A C 0.2886(11) 0.2717(10) 0.4401(4) 0.062(3) Uani 0.61(2) 1 d G U P A 1
H20A H 0.307968 0.190032 0.421904 0.075 Uiso 0.61(2) 1 calc R U P A 1
N3B N 0.0606(14) 0.6356(8) 0.3102(6) 0.036(3) Uiso 0.39(2) 1 d G . P A 2
C11B C 0.0158(16) 0.7383(9) 0.2575(7) 0.052(4) Uani 0.39(2) 1 d G U P A 2
H11B H 0.012039 0.712364 0.217641 0.062 Uiso 0.39(2) 1 calc R U P A 2
C12B C -0.0234(14) 0.8798(8) 0.2642(9) 0.054(4) Uani 0.39(2) 1 d G U P A 2
H12B H -0.053359 0.948577 0.228958 0.065 Uiso 0.39(2) 1 calc R U P A 2
C13B C -0.0177(14) 0.9186(10) 0.3237(10) 0.056(4) Uani 0.39(2) 1 d G . P A 2
H13B H -0.043932 1.013312 0.328279 0.068 Uiso 0.39(2) 1 calc R U P A 2
C14B C 0.0271(17) 0.8159(14) 0.3765(8) 0.054(5) Uani 0.39(2) 1 d G . P A 2
H14B H 0.030893 0.841835 0.416284 0.065 Uiso 0.39(2) 1 calc R U P A 2
C15B C 0.0663(15) 0.6744(12) 0.3697(6) 0.028(3) Uani 0.39(2) 1 d G . P A 2
N4B N 0.1858(15) 0.4353(14) 0.3966(4) 0.046(4) Uiso 0.39(2) 1 d G U P A 2
C16B C 0.1368(16) 0.5647(14) 0.4168(6) 0.039(4) Uani 0.39(2) 1 d G U P A 2
C17B C 0.1778(17) 0.5816(18) 0.4775(6) 0.057(4) Uani 0.39(2) 1 d G U P A 2
H17B H 0.145006 0.668173 0.491027 0.068 Uiso 0.39(2) 1 calc R U P A 2
C18B C 0.2678(18) 0.469(2) 0.5180(4) 0.063(5) Uani 0.39(2) 1 d G U P A 2
H18B H 0.295200 0.480546 0.558674 0.076 Uiso 0.39(2) 1 calc R U P A 2
C19B C 0.3168(17) 0.340(2) 0.4978(4) 0.061(4) Uani 0.39(2) 1 d G U P A 2
H19B H 0.376976 0.264635 0.524944 0.073 Uiso 0.39(2) 1 calc R U P A 2
C20B C 0.2758(15) 0.3229(15) 0.4371(5) 0.038(3) Uani 0.39(2) 1 d G U P A 2
H20B H 0.308559 0.236349 0.423565 0.045 Uiso 0.39(2) 1 calc R U P A 2
Fe1 Fe 0.66952(5) 0.36549(5) 0.26372(2) 0.02948(13) Uani 1 1 d . . . . .
O5 O 0.4739(3) 0.4752(2) 0.30618(12) 0.0416(6) Uani 1 1 d . . . . .
O6 O 0.7145(3) 0.5617(2) 0.23065(11) 0.0378(5) Uani 1 1 d . . . . .
O7 O 0.4246(4) 0.6810(3) 0.34173(15) 0.0625(8) Uani 1 1 d . . . . .
O8 O 0.6326(4) 0.7864(2) 0.24439(13) 0.0501(6) Uani 1 1 d . . . . .
O9 O 0.8510(3) 0.2685(3) 0.21218(11) 0.0376(5) Uani 1 1 d . . . . .
O10 O 0.5239(3) 0.3288(3) 0.19509(11) 0.0408(6) Uani 1 1 d . . . . .
O11 O 0.8903(3) 0.1617(3) 0.12717(12) 0.0476(6) Uani 1 1 d . . . . .
O12 O 0.5313(3) 0.1982(3) 0.11778(12) 0.0498(7) Uani 1 1 d . . . . .
O13 O 0.6136(3) 0.1868(2) 0.31811(12) 0.0401(5) Uani 1 1 d . . . . .
O14 O 0.8389(3) 0.3488(2) 0.33569(10) 0.0351(5) Uani 1 1 d . . . . .
O15 O 0.6528(4) 0.0605(3) 0.41398(14) 0.0587(7) Uani 1 1 d . . . . .
O16 O 0.9189(4) 0.2123(3) 0.42803(13) 0.0628(8) Uani 1 1 d . . . . .
C23 C 0.4955(4) 0.6046(3) 0.30627(17) 0.0363(7) Uani 1 1 d . . . . .
C24 C 0.6244(4) 0.6598(3) 0.25628(16) 0.0347(7) Uani 1 1 d . . . . .
C25 C 0.7994(4) 0.2223(3) 0.16449(16) 0.0341(7) Uani 1 1 d . . . . .
C26 C 0.6001(4) 0.2501(4) 0.15675(15) 0.0351(7) Uani 1 1 d . . . . .
C27 C 0.6851(4) 0.1553(3) 0.37186(17) 0.0371(7) Uani 1 1 d . . . . .
C28 C 0.8277(5) 0.2457(4) 0.38133(16) 0.0377(8) Uani 1 1 d . . . . .
K1 K 0.42834(11) 0.95904(8) 0.33089(4) 0.0495(2) Uani 1 1 d . . . . .
O17A O 0.2370(12) -0.0152(7) 0.4523(2) 0.072(3) Uani 0.704(16) 1 d . . P B 1
O17B O 0.359(2) -0.0734(13) 0.4568(5) 0.059(5) Uani 0.296(16) 1 d . . P B 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 O1 1.961(2) . ?
Cu1 N1 1.971(3) . ?
Cu1 N2 1.980(3) . ?
Cu1 O2 1.985(2) . ?
Cu2 N4B 1.831(7) . ?
Cu2 N3A 1.919(4) . ?
Cu2 O4 1.959(2) . ?
Cu2 O3 1.990(2) . ?
Cu2 N3B 1.992(7) . ?
Cu2 N4A 2.015(6) . ?
O1 C21 1.252(4) . ?
O2 C22 1.256(4) . ?
O2 K1 2.942(2) 1_545 ?
O3 C22 1.249(4) . ?
O3 K1 2.918(2) 1_545 ?
O4 C21 1.250(4) . ?
N1 C1 1.337(5) . ?
N1 C5 1.352(4) . ?
N2 C10 1.341(5) . ?
N2 C6 1.351(4) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C21 C22 1.527(4) . ?
C22 K1 3.254(3) 1_545 ?
N3A C11A 1.3900 . ?
N3A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.410(6) . ?
N4A C16A 1.3900 . ?
N4A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
N3B C11B 1.3900 . ?
N3B C15B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9300 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9300 . ?
C15B C16B 1.397(10) . ?
N4B C16B 1.3900 . ?
N4B C20B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
Fe1 O6 1.992(2) . ?
Fe1 O10 1.998(2) . ?
Fe1 O9 1.998(2) . ?
Fe1 O13 2.016(2) . ?
Fe1 O5 2.019(2) . ?
Fe1 O14 2.038(2) . ?
O5 C23 1.288(4) . ?
O6 C24 1.287(4) . ?
O7 C23 1.214(4) . ?
O7 K1 2.667(3) . ?
O8 C24 1.221(4) . ?
O8 K1 2.977(3) . ?
O9 C25 1.279(4) . ?
O10 C26 1.287(4) . ?
O11 C25 1.221(4) . ?
O12 C26 1.220(4) . ?
O13 C27 1.266(4) . ?
O13 K1 2.790(2) 1_545 ?
O14 C28 1.286(4) . ?
O15 C27 1.224(4) . ?
O15 K1 2.921(3) 1_545 ?
O16 C28 1.219(4) . ?
C23 C24 1.537(5) . ?
C23 K1 3.519(3) . ?
C25 C26 1.561(4) . ?
C27 C28 1.559(5) . ?
C27 K1 3.202(4) 1_545 ?
K1 O17B 2.707(11) 1_565 ?
K1 O17A 2.992(6) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 95.64(10) . . ?
O1 Cu1 N2 175.39(10) . . ?
N1 Cu1 N2 82.16(11) . . ?
O1 Cu1 O2 85.61(9) . . ?
N1 Cu1 O2 178.51(10) . . ?
N2 Cu1 O2 96.54(10) . . ?
N4B Cu2 O4 163.2(4) . . ?
N3A Cu2 O4 97.7(3) . . ?
N4B Cu2 O3 107.8(4) . . ?
N3A Cu2 O3 177.1(3) . . ?
O4 Cu2 O3 84.29(9) . . ?
N4B Cu2 N3B 83.5(4) . . ?
O4 Cu2 N3B 84.5(4) . . ?
O3 Cu2 N3B 168.6(4) . . ?
N3A Cu2 N4A 81.3(3) . . ?
O4 Cu2 N4A 168.46(19) . . ?
O3 Cu2 N4A 97.1(3) . . ?
C21 O1 Cu1 110.16(19) . . ?
C22 O2 Cu1 109.4(2) . . ?
C22 O2 K1 92.76(18) . 1_545 ?
Cu1 O2 K1 150.33(10) . 1_545 ?
C22 O3 Cu2 110.28(19) . . ?
C22 O3 K1 94.07(17) . 1_545 ?
Cu2 O3 K1 149.21(10) . 1_545 ?
C21 O4 Cu2 112.0(2) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Cu1 126.3(2) . . ?
C5 N1 Cu1 114.2(2) . . ?
C10 N2 C6 119.0(3) . . ?
C10 N2 Cu1 126.7(2) . . ?
C6 N2 Cu1 114.3(2) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 123.9(3) . . ?
N2 C6 C7 121.0(3) . . ?
N2 C6 C5 114.4(3) . . ?
C7 C6 C5 124.6(3) . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O4 C21 O1 126.4(3) . . ?
O4 C21 C22 116.0(3) . . ?
O1 C21 C22 117.5(3) . . ?
O3 C22 O2 125.3(3) . . ?
O3 C22 C21 117.4(3) . . ?
O2 C22 C21 117.3(3) . . ?
O3 C22 K1 63.42(16) . 1_545 ?
O2 C22 K1 64.57(16) . 1_545 ?
C21 C22 K1 161.8(2) . 1_545 ?
C11A N3A C15A 120.0 . . ?
C11A N3A Cu2 123.7(3) . . ?
C15A N3A Cu2 116.0(3) . . ?
C12A C11A N3A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
N3A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A N3A 120.0 . . ?
C14A C15A C16A 124.0(4) . . ?
N3A C15A C16A 115.3(4) . . ?
C16A N4A C20A 120.0 . . ?
C16A N4A Cu2 113.5(3) . . ?
C20A N4A Cu2 126.1(3) . . ?
N4A C16A C17A 120.0 . . ?
N4A C16A C15A 113.7(4) . . ?
C17A C16A C15A 126.3(4) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A N4A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
N4A C20A H20A 120.0 . . ?
C11B N3B C15B 120.0 . . ?
C11B N3B Cu2 128.7(4) . . ?
C15B N3B Cu2 111.2(4) . . ?
C12B C11B N3B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
N3B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B N3B 120.0 . . ?
C14B C15B C16B 125.3(6) . . ?
N3B C15B C16B 114.1(6) . . ?
C16B N4B C20B 120.0 . . ?
C16B N4B Cu2 116.2(5) . . ?
C20B N4B Cu2 123.6(5) . . ?
C17B C16B N4B 120.0 . . ?
C17B C16B C15B 124.7(7) . . ?
N4B C16B C15B 114.8(7) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B N4B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
N4B C20B H20B 120.0 . . ?
O6 Fe1 O10 101.54(11) . . ?
O6 Fe1 O9 96.17(10) . . ?
O10 Fe1 O9 80.31(9) . . ?
O6 Fe1 O13 165.31(9) . . ?
O10 Fe1 O13 89.13(10) . . ?
O9 Fe1 O13 95.56(10) . . ?
O6 Fe1 O5 80.56(9) . . ?
O10 Fe1 O5 94.62(10) . . ?
O9 Fe1 O5 173.36(10) . . ?
O13 Fe1 O5 88.61(10) . . ?
O6 Fe1 O14 90.89(10) . . ?
O10 Fe1 O14 165.33(10) . . ?
O9 Fe1 O14 90.73(9) . . ?
O13 Fe1 O14 80.14(9) . . ?
O5 Fe1 O14 95.09(10) . . ?
C23 O5 Fe1 112.8(2) . . ?
C24 O6 Fe1 115.3(2) . . ?
C23 O7 K1 125.9(2) . . ?
C24 O8 K1 114.8(2) . . ?
C25 O9 Fe1 116.46(19) . . ?
C26 O10 Fe1 115.9(2) . . ?
C27 O13 Fe1 115.7(2) . . ?
C27 O13 K1 97.06(19) . 1_545 ?
Fe1 O13 K1 147.22(11) . 1_545 ?
C28 O14 Fe1 114.9(2) . . ?
C27 O15 K1 91.8(2) . 1_545 ?
O7 C23 O5 125.6(3) . . ?
O7 C23 C24 120.2(3) . . ?
O5 C23 C24 114.2(3) . . ?
O7 C23 K1 37.90(18) . . ?
O5 C23 K1 161.9(2) . . ?
C24 C23 K1 82.84(17) . . ?
O8 C24 O6 126.6(3) . . ?
O8 C24 C23 119.7(3) . . ?
O6 C24 C23 113.6(3) . . ?
O11 C25 O9 126.1(3) . . ?
O11 C25 C26 120.6(3) . . ?
O9 C25 C26 113.3(3) . . ?
O12 C26 O10 126.4(3) . . ?
O12 C26 C25 120.5(3) . . ?
O10 C26 C25 113.1(3) . . ?
O15 C27 O13 125.2(3) . . ?
O15 C27 C28 120.2(3) . . ?
O13 C27 C28 114.5(3) . . ?
O15 C27 K1 65.7(2) . 1_545 ?
O13 C27 K1 59.84(17) . 1_545 ?
C28 C27 K1 170.1(2) . 1_545 ?
O16 C28 O14 126.5(3) . . ?
O16 C28 C27 119.6(3) . . ?
O14 C28 C27 113.9(3) . . ?
O7 K1 O17B 86.2(2) . 1_565 ?
O7 K1 O13 149.49(9) . 1_565 ?
O7 K1 O3 141.86(9) . 1_565 ?
O13 K1 O3 67.72(7) 1_565 1_565 ?
O7 K1 O15 118.69(10) . 1_565 ?
O13 K1 O15 45.48(7) 1_565 1_565 ?
O3 K1 O15 94.72(8) 1_565 1_565 ?
O7 K1 O2 111.50(9) . 1_565 ?
O13 K1 O2 85.26(7) 1_565 1_565 ?
O3 K1 O2 44.63(6) 1_565 1_565 ?
O15 K1 O2 128.76(7) 1_565 1_565 ?
O7 K1 O8 58.33(8) . . ?
O17B K1 O8 135.7(3) 1_565 . ?
O13 K1 O8 99.49(8) 1_565 . ?
O3 K1 O8 128.69(7) 1_565 . ?
O15 K1 O8 110.93(9) 1_565 . ?
O2 K1 O8 86.45(7) 1_565 . ?
O7 K1 O17A 94.28(13) . 1_565 ?
O13 K1 O17A 101.91(11) 1_565 1_565 ?
O3 K1 O17A 77.75(17) 1_565 1_565 ?
O15 K1 O17A 72.63(14) 1_565 1_565 ?
O2 K1 O17A 114.20(18) 1_565 1_565 ?
O8 K1 O17A 151.23(15) . 1_565 ?
O7 K1 C27 135.46(10) . 1_565 ?
O13 K1 C27 23.11(8) 1_565 1_565 ?
O3 K1 C27 82.04(8) 1_565 1_565 ?
O15 K1 C27 22.45(8) 1_565 1_565 ?
O2 K1 C27 107.84(8) 1_565 1_565 ?
O8 K1 C27 105.19(8) . 1_565 ?
O17A K1 C27 87.97(12) 1_565 1_565 ?
O7 K1 C22 131.11(10) . 1_565 ?
O13 K1 C22 72.22(7) 1_565 1_565 ?
O3 K1 C22 22.51(7) 1_565 1_565 ?
O15 K1 C22 110.15(8) 1_565 1_565 ?
O2 K1 C22 22.67(7) 1_565 1_565 ?
O8 K1 C22 106.64(8) . 1_565 ?
O17A K1 C22 98.10(18) 1_565 1_565 ?
C27 K1 C22 92.24(8) 1_565 1_565 ?
O7 K1 C23 16.24(8) . . ?
O17B K1 C23 101.1(3) 1_565 . ?
O13 K1 C23 137.88(8) 1_565 . ?
O3 K1 C23 144.25(8) 1_565 . ?
O15 K1 C23 121.02(9) 1_565 . ?
O2 K1 C23 104.38(7) 1_565 . ?
O8 K1 C23 42.15(7) . . ?
O17A K1 C23 110.47(13) 1_565 . ?
C27 K1 C23 131.56(8) 1_565 . ?
C22 K1 C23 126.50(8) 1_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.2(6) . . . . ?
Cu1 N1 C1 C2 178.8(3) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
Cu1 N1 C5 C4 -178.1(3) . . . . ?
C1 N1 C5 C6 -179.5(3) . . . . ?
Cu1 N1 C5 C6 1.4(4) . . . . ?
C3 C4 C5 N1 -1.3(6) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C10 N2 C6 C7 0.5(5) . . . . ?
Cu1 N2 C6 C7 -178.6(3) . . . . ?
C10 N2 C6 C5 -179.7(3) . . . . ?
Cu1 N2 C6 C5 1.2(4) . . . . ?
N1 C5 C6 N2 -1.7(4) . . . . ?
C4 C5 C6 N2 177.8(3) . . . . ?
N1 C5 C6 C7 178.1(4) . . . . ?
C4 C5 C6 C7 -2.4(6) . . . . ?
N2 C6 C7 C8 -0.2(6) . . . . ?
C5 C6 C7 C8 -180.0(4) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C6 N2 C10 C9 -0.7(6) . . . . ?
Cu1 N2 C10 C9 178.3(3) . . . . ?
C8 C9 C10 N2 0.6(7) . . . . ?
Cu2 O4 C21 O1 -179.0(3) . . . . ?
Cu2 O4 C21 C22 0.5(3) . . . . ?
Cu1 O1 C21 O4 -179.4(3) . . . . ?
Cu1 O1 C21 C22 1.1(3) . . . . ?
Cu2 O3 C22 O2 -179.8(3) . . . . ?
K1 O3 C22 O2 19.4(3) 1_545 . . . ?
Cu2 O3 C22 C21 1.2(3) . . . . ?
K1 O3 C22 C21 -159.6(2) 1_545 . . . ?
Cu2 O3 C22 K1 160.80(17) . . . 1_545 ?
Cu1 O2 C22 O3 -179.1(2) . . . . ?
K1 O2 C22 O3 -19.2(3) 1_545 . . . ?
Cu1 O2 C22 C21 -0.1(3) . . . . ?
K1 O2 C22 C21 159.8(2) 1_545 . . . ?
Cu1 O2 C22 K1 -159.92(17) . . . 1_545 ?
O4 C21 C22 O3 -1.2(4) . . . . ?
O1 C21 C22 O3 178.3(3) . . . . ?
O4 C21 C22 O2 179.8(3) . . . . ?
O1 C21 C22 O2 -0.7(4) . . . . ?
O4 C21 C22 K1 -89.0(7) . . . 1_545 ?
O1 C21 C22 K1 90.5(7) . . . 1_545 ?
C15A N3A C11A C12A 0.0 . . . . ?
Cu2 N3A C11A C12A -172.7(4) . . . . ?
N3A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A N3A 0.0 . . . . ?
C13A C14A C15A C16A 170.1(7) . . . . ?
C11A N3A C15A C14A 0.0 . . . . ?
Cu2 N3A C15A C14A 173.3(4) . . . . ?
C11A N3A C15A C16A -170.9(7) . . . . ?
Cu2 N3A C15A C16A 2.3(6) . . . . ?
C20A N4A C16A C17A 0.0 . . . . ?
Cu2 N4A C16A C17A -173.2(4) . . . . ?
C20A N4A C16A C15A 178.8(7) . . . . ?
Cu2 N4A C16A C15A 5.5(7) . . . . ?
C14A C15A C16A N4A -175.7(4) . . . . ?
N3A C15A C16A N4A -5.2(7) . . . . ?
C14A C15A C16A C17A 3.0(8) . . . . ?
N3A C15A C16A C17A 173.5(4) . . . . ?
N4A C16A C17A C18A 0.0 . . . . ?
C15A C16A C17A C18A -178.6(8) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A N4A 0.0 . . . . ?
C16A N4A C20A C19A 0.0 . . . . ?
Cu2 N4A C20A C19A 172.3(4) . . . . ?
C15B N3B C11B C12B 0.0 . . . . ?
Cu2 N3B C11B C12B -174.7(8) . . . . ?
N3B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B N3B 0.0 . . . . ?
C13B C14B C15B C16B 170.1(11) . . . . ?
C11B N3B C15B C14B 0.0 . . . . ?
Cu2 N3B C15B C14B 175.5(6) . . . . ?
C11B N3B C15B C16B -171.2(10) . . . . ?
Cu2 N3B C15B C16B 4.4(9) . . . . ?
O4 Cu2 N4B C16B 48.7(16) . . . . ?
O3 Cu2 N4B C16B -176.4(4) . . . . ?
N3B Cu2 N4B C16B 4.2(6) . . . . ?
O4 Cu2 N4B C20B -126.4(12) . . . . ?
O3 Cu2 N4B C20B 8.5(7) . . . . ?
N3B Cu2 N4B C20B -170.9(7) . . . . ?
C20B N4B C16B C17B 0.0 . . . . ?
Cu2 N4B C16B C17B -175.3(8) . . . . ?
C20B N4B C16B C15B 172.4(11) . . . . ?
Cu2 N4B C16B C15B -2.9(9) . . . . ?
C14B C15B C16B C17B 0.1(13) . . . . ?
N3B C15B C16B C17B 170.7(7) . . . . ?
C14B C15B C16B N4B -171.9(6) . . . . ?
N3B C15B C16B N4B -1.3(10) . . . . ?
N4B C16B C17B C18B 0.0 . . . . ?
C15B C16B C17B C18B -171.6(12) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B N4B 0.0 . . . . ?
C16B N4B C20B C19B 0.0 . . . . ?
Cu2 N4B C20B C19B 174.9(9) . . . . ?
K1 O7 C23 O5 -169.5(3) . . . . ?
K1 O7 C23 C24 10.8(5) . . . . ?
Fe1 O5 C23 O7 -159.5(3) . . . . ?
Fe1 O5 C23 C24 20.1(4) . . . . ?
Fe1 O5 C23 K1 179.4(7) . . . . ?
K1 O8 C24 O6 -171.8(3) . . . . ?
K1 O8 C24 C23 8.4(4) . . . . ?
Fe1 O6 C24 O8 178.5(3) . . . . ?
Fe1 O6 C24 C23 -1.7(3) . . . . ?
O7 C23 C24 O8 -13.2(5) . . . . ?
O5 C23 C24 O8 167.1(3) . . . . ?
K1 C23 C24 O8 -6.5(3) . . . . ?
O7 C23 C24 O6 167.0(3) . . . . ?
O5 C23 C24 O6 -12.6(4) . . . . ?
K1 C23 C24 O6 173.7(3) . . . . ?
Fe1 O9 C25 O11 179.3(3) . . . . ?
Fe1 O9 C25 C26 -0.8(4) . . . . ?
Fe1 O10 C26 O12 168.7(3) . . . . ?
Fe1 O10 C26 C25 -10.6(4) . . . . ?
O11 C25 C26 O12 8.1(5) . . . . ?
O9 C25 C26 O12 -171.8(3) . . . . ?
O11 C25 C26 O10 -172.5(3) . . . . ?
O9 C25 C26 O10 7.6(4) . . . . ?
K1 O15 C27 O13 7.0(4) 1_545 . . . ?
K1 O15 C27 C28 -171.2(3) 1_545 . . . ?
Fe1 O13 C27 O15 171.5(3) . . . . ?
K1 O13 C27 O15 -7.4(4) 1_545 . . . ?
Fe1 O13 C27 C28 -10.2(3) . . . . ?
K1 O13 C27 C28 170.9(2) 1_545 . . . ?
Fe1 O13 C27 K1 178.9(2) . . . 1_545 ?
Fe1 O14 C28 O16 177.3(3) . . . . ?
Fe1 O14 C28 C27 -0.3(3) . . . . ?
O15 C27 C28 O16 7.6(5) . . . . ?
O13 C27 C28 O16 -170.8(3) . . . . ?
O15 C27 C28 O14 -174.6(3) . . . . ?
O13 C27 C28 O14 7.0(4) . . . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.089



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

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1939832'
loop_
_audit_author_name
_audit_author_address
'Lidija Andros Dubraja'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cu Fe2 N6 O12'
_chemical_formula_weight         907.85

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'
Fe Fe -1.1336 3.1974 '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      cubic
_space_group_IT_number           213
_space_group_name_H-M_alt        'P 41 3 2'
_space_group_name_Hall           'P 4bd 2ab 3'

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

_cell_length_a                   15.379(5)
_cell_length_b                   15.379(5)
_cell_length_c                   15.379(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3637(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2665
_cell_measurement_theta_min      2.8717
_cell_measurement_theta_max      75.6687

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            20318
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.065
_diffrn_reflns_theta_max         76.407
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1285
_reflns_number_gt                1285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+14.6401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.214(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1285
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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 0.875000 0.5134(4) 0.2366(4) 0.0281(19) Uani 1 2 d S T P . .
C2 C 0.875000 0.4414(4) 0.3086(4) 0.032(2) Uani 1 2 d S T P . .
C3 C 0.6280(5) 0.3102(4) 0.3181(5) 0.0349(14) Uani 1 1 d . . . . .
C4 C 0.6305(6) 0.3987(4) 0.3312(6) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.6300(5) 0.4309(5) 0.4155(6) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.6274(5) 0.3731(5) 0.4838(5) 0.0382(16) Uani 1 1 d . . . . .
C7 C 0.6254(4) 0.2843(4) 0.4669(4) 0.0245(12) Uani 1 1 d . . . . .
N1 N 0.6253(3) 0.2530(3) 0.3845(3) 0.0234(10) Uani 1 1 d . . . . .
O1 O 0.8641(4) 0.4895(3) 0.1601(3) 0.0351(11) Uani 1 1 d . . . . .
O2 O 0.8593(4) 0.3658(3) 0.2842(3) 0.0381(12) Uani 1 1 d . . . . .
Fe1 Fe 0.85245(7) 0.35245(7) 0.14755(7) 0.0292(5) Uani 1 3 d S T P . .
Cu1 Cu 0.625000 0.125000 0.375000 0.0224(5) Uani 1 6 d S T P . .
H6 H 0.628(4) 0.391(4) 0.542(4) 0.019(16) Uiso 1 1 d . . . . .
H4 H 0.630(6) 0.436(5) 0.280(6) 0.04(2) Uiso 1 1 d . . . . .
H3 H 0.630(6) 0.298(6) 0.264(6) 0.06(3) Uiso 1 1 d . . . . .
H5 H 0.634(6) 0.490(6) 0.428(5) 0.05(2) Uiso 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
C1 O1 1.244(6) 17_655 ?
C1 O1 1.244(6) . ?
C1 C2 1.567(12) . ?
C2 O2 1.245(6) . ?
C2 O2 1.245(6) 17_655 ?
C3 N1 1.348(8) . ?
C3 C4 1.378(9) . ?
C4 C5 1.388(12) . ?
C5 C6 1.377(12) . ?
C6 C7 1.390(9) . ?
C7 N1 1.355(8) . ?
C7 C7 1.467(12) 23_645 ?
N1 Cu1 1.974(5) . ?
O1 Fe1 2.124(5) . ?
O2 Fe1 2.115(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O1 125.3(8) 17_655 . ?
O1 C1 C2 117.4(4) 17_655 . ?
O1 C1 C2 117.4(4) . . ?
O2 C2 O2 126.9(9) . 17_655 ?
O2 C2 C1 116.5(4) . . ?
O2 C2 C1 116.5(4) 17_655 . ?
N1 C3 C4 122.3(7) . . ?
C3 C4 C5 119.3(7) . . ?
C6 C5 C4 118.9(7) . . ?
C5 C6 C7 119.5(7) . . ?
N1 C7 C6 121.6(6) . . ?
N1 C7 C7 114.2(3) . 23_645 ?
C6 C7 C7 124.2(4) . 23_645 ?
C3 N1 C7 118.5(5) . . ?
C3 N1 Cu1 126.5(5) . . ?
C7 N1 Cu1 115.0(4) . . ?
C1 O1 Fe1 113.0(5) . . ?
C2 O2 Fe1 113.6(5) . . ?
O2 Fe1 O2 98.11(17) 12_556 11_645 ?
O2 Fe1 O2 98.11(17) 12_556 . ?
O2 Fe1 O2 98.11(17) 11_645 . ?
O2 Fe1 O1 169.33(19) 12_556 . ?
O2 Fe1 O1 92.5(2) 11_645 . ?
O2 Fe1 O1 78.99(17) . . ?
O2 Fe1 O1 79.00(17) 12_556 12_556 ?
O2 Fe1 O1 169.33(19) 11_645 12_556 ?
O2 Fe1 O1 92.5(2) . 12_556 ?
O1 Fe1 O1 90.8(2) . 12_556 ?
O2 Fe1 O1 92.5(2) 12_556 11_645 ?
O2 Fe1 O1 79.00(17) 11_645 11_645 ?
O2 Fe1 O1 169.33(19) . 11_645 ?
O1 Fe1 O1 90.8(2) . 11_645 ?
O1 Fe1 O1 90.8(2) 12_556 11_645 ?
N1 Cu1 N1 94.1(2) 13 23_645 ?
N1 Cu1 N1 81.6(3) 13 11_645 ?
N1 Cu1 N1 173.9(3) 23_645 11_645 ?
N1 Cu1 N1 94.1(2) 13 24_554 ?
N1 Cu1 N1 94.1(2) 23_645 24_554 ?
N1 Cu1 N1 90.6(3) 11_645 24_554 ?
N1 Cu1 N1 173.9(3) 13 12_556 ?
N1 Cu1 N1 90.6(3) 23_645 12_556 ?
N1 Cu1 N1 94.1(2) 11_645 12_556 ?
N1 Cu1 N1 81.6(3) 24_554 12_556 ?
N1 Cu1 N1 90.6(3) 13 . ?
N1 Cu1 N1 81.6(3) 23_645 . ?
N1 Cu1 N1 94.1(2) 11_645 . ?
N1 Cu1 N1 173.9(3) 24_554 . ?
N1 Cu1 N1 94.1(2) 12_556 . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.064



