# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cd9411_a_TRM
_database_code_depnum_ccdc_archive 'CCDC 1830992'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse FR2599
France
;
_audit_update_record             
;
2018-03-19 deposited with the CCDC.	2021-11-08 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            'C24 H22 Cu Fe N2 O5'
_chemical_formula_weight         537.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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                   5.8675(5)
_cell_length_b                   20.1101(16)
_cell_length_c                   18.3448(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.579(4)
_cell_angle_gamma                90
_cell_volume                     2140.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.68

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.712
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            5267
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         5.192
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5267
_reflns_number_gt                4476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component 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)+(0.0310P)²+4.7494P] 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         5267
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.51302(6) 0.72162(2) 0.35027(2) 0.01639(10) Uani 1 1 d . . . . .
Fe1 Fe 0.62443(7) 0.48853(2) 0.21862(2) 0.01570(11) Uani 1 1 d . . . . .
O1 O 0.2763(4) 0.62075(12) 0.28486(14) 0.0291(5) Uani 1 1 d . . . . .
O2 O 0.6023(4) 0.67083(11) 0.26903(12) 0.0206(4) Uani 1 1 d . . . . .
O3 O 0.3256(4) 0.78545(10) 0.28749(12) 0.0208(5) Uani 1 1 d . . . . .
O4 O 0.6713(4) 0.83176(12) 0.30784(15) 0.0302(6) Uani 1 1 d . . . . .
N1 N 0.7409(4) 0.67689(13) 0.42665(14) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.3953(5) 0.75491(13) 0.43972(15) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.4459(5) 0.62606(15) 0.25249(17) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.9169(5) 0.63788(15) 0.41387(18) 0.0198(6) Uani 1 1 d . . . . .
H2 H 0.937226 0.629314 0.364320 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0697(5) 0.60973(15) 0.47034(18) 0.0208(6) Uani 1 1 d . . . . .
C4 C 1.0406(6) 0.62529(17) 0.54216(18) 0.0268(7) Uani 1 1 d . . . . .
H4 H 1.144747 0.607936 0.582281 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8610(6) 0.66588(17) 0.55573(18) 0.0259(7) Uani 1 1 d . . . . .
H5 H 0.840676 0.676159 0.604891 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7117(5) 0.69127(15) 0.49690(16) 0.0189(6) Uani 1 1 d . . . . .
C7 C 0.5165(5) 0.73497(15) 0.50410(17) 0.0198(6) Uani 1 1 d . . . . .
C8 C 0.4553(6) 0.75526(19) 0.57091(19) 0.0290(7) Uani 1 1 d . . . . .
H8 H 0.541104 0.740677 0.616106 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2675(6) 0.79702(19) 0.5708(2) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.224737 0.811498 0.616209 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1420(6) 0.81769(17) 0.5048(2) 0.0271(7) Uani 1 1 d . . . . .
C11 C 0.2134(6) 0.79474(17) 0.44026(19) 0.0248(7) Uani 1 1 d . . . . .
H11 H 0.128613 0.808045 0.394380 0.030 Uiso 1 1 calc R U . . .
C12 C 1.2609(6) 0.56444(18) 0.4545(2) 0.0282(7) Uani 1 1 d . . . . .
H12A H 1.210987 0.518051 0.456456 0.042 Uiso 1 1 calc R U . . .
H12B H 1.397576 0.571651 0.491347 0.042 Uiso 1 1 calc R U . . .
H12C H 1.298338 0.574152 0.405263 0.042 Uiso 1 1 calc R U . . .
C13 C -0.0618(7) 0.8633(2) 0.5013(2) 0.0413(10) Uani 1 1 d . . . . .
H13A H -0.008570 0.909533 0.505028 0.062 Uiso 1 1 calc R U . . .
H13B H -0.146487 0.853292 0.542112 0.062 Uiso 1 1 calc R U . . .
H13C H -0.163373 0.856841 0.454321 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4849(5) 0.57920(15) 0.19309(16) 0.0181(6) Uani 1 1 d . . . . .
C15 C 0.6932(6) 0.57218(16) 0.16236(17) 0.0221(6) Uani 1 1 d . . . . .
H15 H 0.826058 0.599575 0.172499 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6655(7) 0.51659(17) 0.11369(18) 0.0292(8) Uani 1 1 d . . . . .
H16 H 0.777232 0.500434 0.085568 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4430(7) 0.48952(18) 0.11439(18) 0.0296(8) Uani 1 1 d . . . . .
H17 H 0.380134 0.452136 0.086754 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3299(6) 0.52769(16) 0.16335(18) 0.0235(7) Uani 1 1 d . . . . .
H18 H 0.178799 0.520377 0.174391 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4655(5) 0.83404(15) 0.28201(16) 0.0184(6) Uani 1 1 d . . . . .
C20 C 0.3598(5) 0.89320(14) 0.24096(17) 0.0176(6) Uani 1 1 d . . . . .
C21 C 0.1329(5) 0.91782(15) 0.24184(18) 0.0206(6) Uani 1 1 d . . . . .
H21 H 0.019099 0.898231 0.266816 0.025 Uiso 1 1 calc R U . . .
C22 C 0.1062(5) 0.97717(16) 0.19859(17) 0.0217(6) Uani 1 1 d . . . . .
H22 H -0.027314 1.004485 0.190572 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3162(5) 0.98817(15) 0.16948(16) 0.0195(6) Uani 1 1 d . . . . .
H23 H 0.345658 1.023671 0.138013 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4733(5) 0.93653(15) 0.19597(16) 0.0187(6) Uani 1 1 d . . . . .
H24 H 0.626326 0.931712 0.185601 0.022 Uiso 1 1 calc R U . . .
O5 O 0.9283(5) 0.73602(16) 0.19190(15) 0.0355(7) Uani 1 1 d D . . . .
H5A H 1.021(8) 0.752(3) 0.216(3) 0.053 Uiso 1 1 d D U . . .
H5B H 0.844(8) 0.718(3) 0.209(3) 0.053 Uiso 1 1 d D 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
Cu1 O2 1.942(2) . ?
Cu1 O3 1.951(2) . ?
Cu1 N2 1.989(3) . ?
Cu1 N1 2.000(2) . ?
Fe1 C14 2.025(3) . ?
Fe1 C18 2.028(3) . ?
Fe1 C23 2.030(3) 2_645 ?
Fe1 C22 2.035(3) 2_645 ?
Fe1 C24 2.036(3) 2_645 ?
Fe1 C15 2.045(3) . ?
Fe1 C17 2.045(3) . ?
Fe1 C20 2.053(3) 2_645 ?
Fe1 C16 2.054(3) . ?
Fe1 C21 2.066(3) 2_645 ?
O1 C1 1.237(4) . ?
O2 C1 1.289(4) . ?
O3 C19 1.290(4) . ?
O4 C19 1.230(4) . ?
N1 C2 1.345(4) . ?
N1 C6 1.356(4) . ?
N2 C11 1.336(4) . ?
N2 C7 1.346(4) . ?
C1 C14 1.484(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 C12 1.506(4) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(4) . ?
C7 C8 1.389(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C10 C13 1.501(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.427(5) . ?
C14 C18 1.432(4) . ?
C15 C16 1.425(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.493(4) . ?
C20 C21 1.422(4) . ?
C20 C24 1.431(4) . ?
C21 C22 1.429(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.431(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O5 H5A 0.73(3) . ?
O5 H5B 0.73(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
O2 Cu1 O3 94.93(10) . . ?
O2 Cu1 N2 167.62(10) . . ?
O3 Cu1 N2 91.78(10) . . ?
O2 Cu1 N1 94.15(10) . . ?
O3 Cu1 N1 165.57(10) . . ?
N2 Cu1 N1 81.46(11) . . ?
C14 Fe1 C18 41.38(12) . . ?
C14 Fe1 C23 103.86(12) . 2_645 ?
C18 Fe1 C23 120.79(13) . 2_645 ?
C14 Fe1 C22 121.06(12) . 2_645 ?
C18 Fe1 C22 157.81(13) . 2_645 ?
C23 Fe1 C22 41.23(13) 2_645 2_645 ?
C14 Fe1 C24 119.34(12) . 2_645 ?
C18 Fe1 C24 105.51(13) . 2_645 ?
C23 Fe1 C24 41.03(12) 2_645 2_645 ?
C22 Fe1 C24 69.18(13) 2_645 2_645 ?
C14 Fe1 C15 41.05(13) . . ?
C18 Fe1 C15 69.26(14) . . ?
C23 Fe1 C15 119.75(13) 2_645 . ?
C22 Fe1 C15 106.22(13) 2_645 . ?
C24 Fe1 C15 155.55(13) 2_645 . ?
C14 Fe1 C17 68.83(13) . . ?
C18 Fe1 C17 40.79(14) . . ?
C23 Fe1 C17 158.79(15) 2_645 . ?
C22 Fe1 C17 159.54(15) 2_645 . ?
C24 Fe1 C17 123.88(14) 2_645 . ?
C15 Fe1 C17 68.56(14) . . ?
C14 Fe1 C20 156.86(13) . 2_645 ?
C18 Fe1 C20 122.18(13) . 2_645 ?
C23 Fe1 C20 68.88(12) 2_645 2_645 ?
C22 Fe1 C20 68.73(12) 2_645 2_645 ?
C24 Fe1 C20 40.97(12) 2_645 2_645 ?
C15 Fe1 C20 161.61(13) . 2_645 ?
C17 Fe1 C20 109.63(13) . 2_645 ?
C14 Fe1 C16 68.64(13) . . ?
C18 Fe1 C16 68.60(15) . . ?
C23 Fe1 C16 157.22(14) 2_645 . ?
C22 Fe1 C16 122.93(15) 2_645 . ?
C24 Fe1 C16 161.44(13) 2_645 . ?
C15 Fe1 C16 40.68(13) . . ?
C17 Fe1 C16 40.42(15) . . ?
C20 Fe1 C16 126.14(13) 2_645 . ?
C14 Fe1 C21 159.20(12) . 2_645 ?
C18 Fe1 C21 159.11(13) . 2_645 ?
C23 Fe1 C21 68.72(13) 2_645 2_645 ?
C22 Fe1 C21 40.77(12) 2_645 2_645 ?
C24 Fe1 C21 68.57(13) 2_645 2_645 ?
C15 Fe1 C21 124.47(13) . 2_645 ?
C17 Fe1 C21 124.78(14) . 2_645 ?
C20 Fe1 C21 40.41(12) 2_645 2_645 ?
C16 Fe1 C21 110.31(14) . 2_645 ?
C1 O2 Cu1 106.49(19) . . ?
C19 O3 Cu1 103.60(18) . . ?
C2 N1 C6 119.9(3) . . ?
C2 N1 Cu1 126.2(2) . . ?
C6 N1 Cu1 113.8(2) . . ?
C11 N2 C7 119.4(3) . . ?
C11 N2 Cu1 125.7(2) . . ?
C7 N2 Cu1 114.9(2) . . ?
O1 C1 O2 122.9(3) . . ?
O1 C1 C14 121.4(3) . . ?
O2 C1 C14 115.7(3) . . ?
N1 C2 C3 122.4(3) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C12 121.3(3) . . ?
C4 C3 C12 121.3(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C6 C5 120.5(3) . . ?
N1 C6 C7 115.1(3) . . ?
C5 C6 C7 124.3(3) . . ?
N2 C7 C8 121.0(3) . . ?
N2 C7 C6 114.7(3) . . ?
C8 C7 C6 124.4(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 117.2(3) . . ?
C9 C10 C13 122.5(3) . . ?
C11 C10 C13 120.3(3) . . ?
N2 C11 C10 123.2(3) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 108.1(3) . . ?
C15 C14 C1 126.0(3) . . ?
C18 C14 C1 125.5(3) . . ?
C15 C14 Fe1 70.23(17) . . ?
C18 C14 Fe1 69.41(17) . . ?
C1 C14 Fe1 120.2(2) . . ?
C16 C15 C14 107.5(3) . . ?
C16 C15 Fe1 70.01(19) . . ?
C14 C15 Fe1 68.72(17) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Fe1 C15 H15 126.6 . . ?
C17 C16 C15 108.4(3) . . ?
C17 C16 Fe1 69.44(19) . . ?
C15 C16 Fe1 69.31(18) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
Fe1 C16 H16 127.0 . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 Fe1 70.14(19) . . ?
C18 C17 Fe1 68.95(18) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Fe1 C17 H17 126.7 . . ?
C17 C18 C14 107.6(3) . . ?
C17 C18 Fe1 70.27(19) . . ?
C14 C18 Fe1 69.21(17) . . ?
C17 C18 H18 126.2 . . ?
C14 C18 H18 126.2 . . ?
Fe1 C18 H18 125.9 . . ?
O4 C19 O3 122.8(3) . . ?
O4 C19 C20 122.3(3) . . ?
O3 C19 C20 114.9(3) . . ?
C21 C20 C24 108.2(3) . . ?
C21 C20 C19 126.2(3) . . ?
C24 C20 C19 125.6(3) . . ?
C21 C20 Fe1 70.29(17) . 2_655 ?
C24 C20 Fe1 68.90(17) . 2_655 ?
C19 C20 Fe1 124.7(2) . 2_655 ?
C20 C21 C22 108.1(3) . . ?
C20 C21 Fe1 69.30(17) . 2_655 ?
C22 C21 Fe1 68.46(17) . 2_655 ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe1 C21 H21 127.8 2_655 . ?
C21 C22 C23 107.9(3) . . ?
C21 C22 Fe1 70.77(17) . 2_655 ?
C23 C22 Fe1 69.21(17) . 2_655 ?
C21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
Fe1 C22 H22 125.5 2_655 . ?
C24 C23 C22 108.0(3) . . ?
C24 C23 Fe1 69.70(17) . 2_655 ?
C22 C23 Fe1 69.56(17) . 2_655 ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Fe1 C23 H23 126.3 2_655 . ?
C23 C24 C20 107.9(3) . . ?
C23 C24 Fe1 69.27(17) . 2_655 ?
C20 C24 Fe1 70.13(17) . 2_655 ?
C23 C24 H24 126.1 . . ?
C20 C24 H24 126.1 . . ?
Fe1 C24 H24 126.1 2_655 . ?
H5A O5 H5B 116(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O3 0.73(3) 2.16(3) 2.877(3) 171(6) 1_655 yes
O5 H5B O2 0.73(3) 2.14(3) 2.861(4) 175(6) . yes

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 2116292'
loop_
_audit_author_name
_audit_author_address
'Edward E. Avila'
;Universidad Yachay Tech, Escuela de Ciencias Quimicas e Ingenierias
Ecuador
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;


_pd_spec_size_thick              20
#Added by publCIF




_pd_spec_size_equat              20
#Added by publCIF




_pd_spec_size_axial              0.2
#Added by publCIF




_pd_spec_shape                   flat_sheet
#Added by publCIF




_pd_meas_scan_method             step
#Added by publCIF




_pd_spec_mount_mode              reflection
#Added by publCIF




_pd_spec_mounting                Sample-holder
#Added by publCIF


_publcif_datablock.id            {0a903cb1-5335-430d-9c1e-6412aaa705bc}

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

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_structural     'C24 Co1 Fe1 H20 N2 O4.48'
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Co1 Fe1 N2 O4.48'
_chemical_formula_weight         498.447
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z

_cell_length_a                   6.34(3)
_cell_length_b                   15.31(5)
_cell_length_c                   23.14(9)
_cell_angle_alpha                90
_cell_angle_beta                 84.1(3)
_cell_angle_gamma                90
_cell_volume                     2232(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 0.49
_pd_char_colour                  dark-brown
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_F_000             1022.46

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

_computing_data_collection       'XPert Plus HighScore'
_diffrn_measurement_device_type  'XPert3 Powder'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541861
_diffrn_measurement_method       ω/2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        4.9529
_pd_meas_2theta_range_max        59.9819
_pd_meas_2theta_range_inc        0.0170
_pd_meas_number_of_points        3238

_reflns_number_total             739
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              -14
_reflns_limit_l_max              14
_reflns_d_resolution_high        1.5405
_reflns_d_resolution_low         12.7468

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

_computing_cell_refinement       'SmartLab Studio II (Rigaku)'
_computing_structure_refinement  'SmartLab Studio II (Rigaku)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  
'PLATON (Spek, 2003), publCIF (Westrip, 2010) & SmartLab Studio II (Rigaku)'
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    reffAll
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_number_parameters     71
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0679
_pd_proc_ls_prof_wR_expected     0.0697
_pd_proc_ls_prof_wR_factor       0.0873
_refine_ls_goodness_of_fit_all   1.2529
_refine_ls_shift/su_max          0.0009

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Co Co -2.436 3.620 12.2841 7.34090 4.00340 2.34880 4.27910 0.278400 13.5359
71.1692 1.01180
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Fe Fe -1.187 3.202 11.7695 7.35730 3.52220 2.30450 4.76110 0.307200 15.3535
76.8805 1.03690
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_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
Co1 Co e 0.477180 0.677800 0.773320 0.026357 Uiso 1
Fe1 Fe e 0.671860 0.708380 0.516640 0.021667 Uiso 1
O1 O e 0.113600 0.737100 0.771300 0.042667 Uiso 0.477000
O2 O e 0.573400 0.762400 0.844500 0.030367 Uiso 0.400000
O3 O e 0.243800 0.747600 0.892000 0.031833 Uiso 0.400000
O4 O e 0.753900 0.689710 0.696670 0.032667 Uiso 1
O5 O e 0.420700 0.743690 0.677710 0.030200 Uiso 1
N1 N e 0.692000 0.577580 0.824960 0.025700 Uiso 1
N2 N e 0.313200 0.557950 0.750200 0.025800 Uiso 1
C1 C e 0.529500 0.830360 0.933290 0.028167 Uiso 1
C2 C e 0.745200 0.867360 0.945540 0.027300 Uiso 1
C3 C e 0.332400 0.417700 0.755720 0.031067 Uiso 1
C4 C e 0.736600 0.909630 0.003260 0.031433 Uiso 1
C5 C e 0.566600 0.810560 0.558660 0.023800 Uiso 1
C6 C e 0.517100 0.899500 0.026480 0.036000 Uiso 1
C7 C e 0.945500 0.453900 0.875460 0.030633 Uiso 1
C8 C e 0.389400 0.850600 0.983720 0.035133 Uiso 1
C9 C e 0.700400 0.763370 0.602490 0.023933 Uiso 1
C10 C e 0.918900 0.752630 0.577450 0.026000 Uiso 1
C11 C e 0.620500 0.729680 0.661920 0.023433 Uiso 1
C12 C e 0.920800 0.792670 0.518610 0.027333 Uiso 1
C13 C e 0.418700 0.491900 0.771810 0.025633 Uiso 1
C14 C e 0.136600 0.411600 0.717570 0.033133 Uiso 1
C15 C e 0.027000 0.479500 0.695760 0.031167 Uiso 1
C16 C e 0.124500 0.551500 0.713150 0.029333 Uiso 1
C17 C e 0.813600 0.476800 0.654480 0.037100 Uiso 1
C18 C e 0.705100 0.828690 0.506850 0.026300 Uiso 1
C19 C e 0.218100 0.549700 0.931110 0.034500 Uiso 1
C20 C e 0.012200 0.530900 0.888980 0.028433 Uiso 1
C21 C e 0.441000 0.776300 0.888200 0.028133 Uiso 0.400000
C22 C e 0.754100 0.438700 0.837350 0.029733 Uiso 1
C23 C e 0.627300 0.502650 0.812880 0.024467 Uiso 1
C24 C e 0.879100 0.591200 0.861720 0.029000 Uiso 1
H1 H e 0.407600 0.371100 0.770800 0.037000 Uiso 1
H2 H e 0.047400 0.721800 0.597700 0.031000 Uiso 1
H3 H e 0.077400 0.360800 0.706400 0.040000 Uiso 1
H4 H e 0.050900 0.794800 0.490100 0.033000 Uiso 1
H5 H e 0.657500 0.860400 0.468600 0.032000 Uiso 1
H6 H e 0.053600 0.598800 0.697900 0.035000 Uiso 1
H7 H e 0.923000 0.644700 0.869600 0.035000 Uiso 1
H8 H e 0.878700 0.863700 0.918400 0.033000 Uiso 1
H9 H e 0.740300 0.529000 0.654400 0.056000 Uiso 1
H10 H e 0.710700 0.437000 0.670800 0.056000 Uiso 1
H11 H e 0.032200 0.410800 0.892600 0.037000 Uiso 1
H12 H e 0.334000 0.509000 0.925800 0.052000 Uiso 1
H13 H e 0.175700 0.550700 0.975300 0.052000 Uiso 1
H14 H e 0.850700 0.462800 0.611300 0.056000 Uiso 1
H15 H e 0.863400 0.940700 0.024100 0.038000 Uiso 1
H16 H e 0.709400 0.385700 0.827900 0.036000 Uiso 1
H17 H e 0.462900 0.921900 0.066800 0.043000 Uiso 1
H18 H e 0.229200 0.833100 0.988200 0.042000 Uiso 1
H19 H e 0.406100 0.827600 0.563300 0.029000 Uiso 1
H20 H e 0.278300 0.601600 0.919700 0.052000 Uiso 1
H21 H e 0.916529 1.275227 1.220731 0.006333 Uiso 1
H22 H e 1.509165 1.098096 0.893361 0.006333 Uiso 1
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 O2 2.229(6) yes . .
Co1 O4 2.369(9) yes . .
Co1 N2 2.201(5) yes . .
Fe1 C1 2.289(7) yes . 2_564
Fe1 C2 2.027(5) yes . 2_564
Fe1 C4 1.871(5) yes . 2_565
Fe1 C5 1.925(5) yes . .
Fe1 C6 1.922(5) yes . 2_565
Fe1 C8 2.209(7) yes . 2_564
Fe1 C9 2.182(7) yes . .
Fe1 C10 2.311(8) yes . .
Fe1 C12 2.042(6) yes . .
Fe1 C18 1.865(6) yes . .
O1 O3 2.996(11) yes . .
O1 O5 2.760(11) yes . .
O2 C21 1.264(5) yes . .
O5 C11 1.299(5) yes . .
O4 C11 1.369(4) yes . .
O3 C21 1.319(5) yes . .
N1 C24 1.542(6) yes . .
N2 C13 1.337(3) yes . .
N1 C23 1.259(3) yes . .
N2 C16 1.544(6) yes . .
C6 C8 1.536(4) yes . 1_554
C9 C11 1.507(5) yes . .
C13 C23 1.713(6) yes . .
C14 C15 1.375(3) yes . .
C15 C16 1.345(3) yes . .
C15 C17 1.734(6) yes . 1_455
C19 C20 1.731(6) yes . .
C20 C24 1.439(4) yes . 1_455
C22 C23 1.420(3) yes . .
C9 C10 1.454(6) yes . .
C1 C2 1.532(6) yes . .
C1 C8 1.426(5) yes . .
C1 C21 1.486(4) yes . .
C2 C4 1.480(5) yes . 1_556
C7 C20 1.301(3) yes . 1_655
C3 C13 1.330(3) yes . .
C3 C14 1.597(6) yes . .
C7 C22 1.588(6) yes . .
C4 C6 1.447(6) yes . .
C10 C12 1.492(5) yes . .
C5 C9 1.564(4) yes . .
C5 C18 1.438(5) yes . .
C12 C18 1.524(6) yes . .
O1 H6 2.765(6) no . .
O1 H7 2.840(8) no . 1_455
O2 H1 3.136(9) no . 4_667
O2 H3 2.831(9) no . 4_667
O2 H7 2.959(8) no . .
O3 H4 2.549(9) no . 2_565
O3 H7 2.664(8) no . 1_455
O3 H10 3.243(8) no . 4_667
O3 H21 2.916(10) no . 3_677
O5 H22 2.778(7) no . 4_757
O3 H8 2.931(9) no . 1_455
O4 H9 2.652(7) no . .
O4 H2 2.841(11) no . 1_655
O4 H22 3.130(9) no . 4_757
O4 H1 3.028(8) no . 4_667
O4 H21 3.020(10) no . 3_777
O5 H1 2.583(6) no . 4_667
O5 H6 3.213(9) no . .
O5 H21 3.023(12) no . 3_677
C8 H18 1.045(4) no . .
C10 H2 1.088(3) no . 1_655
C12 H4 1.002(4) no . 1_655
C2 H8 1.002(4) no . .
C3 H1 0.944(2) no . .
C14 H3 0.912(2) no . .
C4 H15 1.088(3) no . .
C5 H19 1.045(4) no . .
C16 H6 0.940(2) no . .
C17 H9 0.924(2) no . .
C17 H10 0.943(3) no . .
C17 H14 1.025(4) no . .
C18 H5 1.079(3) no . .
C6 H17 1.020(3) no . .
C19 H12 0.961(3) no . .
C19 H13 1.030(4) no . .
C19 H20 0.909(2) no . .
C6 H22 1.845(7) no . 3_776
C20 H7 1.899(5) no . 1_455
C7 H11 0.969(2) no . 1_655
C22 H16 0.894(2) no . .
C24 H7 0.890(2) no . .
H1 H10 3.024(10) no . .
H2 H6 2.990(8) no . .
H2 H11 2.942(9) no . 4_567
H2 H15 3.295(8) no . 2_465
H2 H17 3.449(10) no . 2_565
H2 H18 2.802(10) no . 2_564
H2 H22 3.412(11) no . 4_757
H3 H8 2.873(11) no . 4_657
H3 H10 2.798(9) no . 1_455
H3 H14 3.161(9) no . 1_455
H4 H5 2.779(10) no . 1_455
H4 H7 3.123(10) no . 2_464
H4 H8 3.194(7) no . 2_464
H4 H11 3.241(9) no . 4_567
H5 H7 2.700(10) no . 2_564
H5 H12 3.098(8) no . 2_564
H5 H12 3.343(8) no . 4_667
H5 H13 3.331(12) no . 2_564
H5 H13 3.402(8) no . 4_667
H5 H20 2.819(10) no . 2_564
H6 H10 3.395(8) no . 1_455
H6 H14 3.245(8) no . 1_455
H6 H21 2.715(6) no . 3_677
H6 H22 3.306(13) no . 4_757
H7 H13 3.379(10) no . 1_655
H7 H20 2.717(10) no . 1_655
H8 H10 3.344(12) no . 4_767
H8 H15 2.708(8) no . 1_556
H8 H18 2.915(10) no . 1_655
H9 H15 3.071(11) no . 2_565
H9 H17 2.914(10) no . 2_565
H10 H22 3.264(8) no . 4_757
H11 H13 3.255(12) no . 3_567
H11 H16 2.683(10) no . 1_455
H11 H19 3.129(11) no . 4_557
H12 H19 3.252(8) no . 4_657
H13 H13 2.855(9) no . 3_567
H13 H19 3.218(8) no . 2_565
H14 H15 3.471(13) no . 4_756
H14 H17 3.276(10) no . 2_565
H14 H18 3.121(8) no . 4_657
H14 H22 3.090(8) no . 4_757
H15 H18 2.895(9) no . 1_654
H15 H22 2.941(11) no . 3_776
H16 H19 2.699(9) no . 4_657
H17 H18 2.811(8) no . 1_554
H18 H19 3.275(7) no . 2_565
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Co1 O2 C21 118.7(2) yes . . .
Co1 O4 C11 91.1(3) yes . . .
Co1 N2 C13 105.8(3) yes . . .
Co1 N2 C16 126.86(11) yes . . .
Fe1 C6 C4 65.73(16) yes 2_564 . .
Fe1 C18 C12 73.33(13) yes . . .
Fe1 C1 C21 131.06(19) yes 2_565 . .
Fe1 C4 C6 69.46(4) yes 2_564 . .
Fe1 C10 C12 60.5(2) yes . . .
Fe1 C10 C9 66.4(3) yes . . .
Fe1 C9 C11 130.3(2) yes . . .
Fe1 C9 C10 76.0(3) yes . . .
Fe1 C5 C9 76.7(2) yes . . .
Fe1 C5 C18 65.52(18) yes . . .
Fe1 C9 C5 59.1(2) yes . . .
Fe1 C8 C6 58.5(2) yes 2_565 . 1_556
Fe1 C8 C1 74.6(3) yes 2_565 . .
Fe1 C6 C8 78.5(2) yes 2_564 . 1_554
Fe1 C1 C8 68.5(3) yes 2_565 . .
Fe1 C1 C2 60.3(2) yes 2_565 . .
Fe1 C18 C5 69.911(12) yes . . .
Fe1 C2 C1 78.7(2) yes 2_565 . .
Fe1 C2 C4 62.2(2) yes 2_565 . 1_556
Fe1 C12 C18 61.0(2) yes . . .
Fe1 C12 C10 80.0(2) yes . . .
Fe1 C4 C2 73.40(16) yes 2_564 . 1_554
O2 Co1 O4 105.7(2) yes . . .
O4 Co1 N2 102.34(17) yes . . .
O2 Co1 N2 146.68(10) yes . . .
O2 C21 O3 122.9(2) yes . . .
O4 C11 O5 123.4(2) yes . . .
O2 C21 C1 112.8(3) yes . . .
O5 C11 C9 115.3(2) yes . . .
O4 C11 C9 121.3(2) yes . . .
O3 C21 C1 124.2(2) yes . . .
N2 C13 C23 125.35(16) yes . . .
N2 C13 C3 107.8(3) yes . . .
N2 C16 C15 128.60(11) yes . . .
N1 C23 C13 119.86(8) yes . . .
N1 C23 C22 109.2(2) yes . . .
N1 C24 C20 132.31(17) yes . . 1_655
C1 Fe1 C8 36.91(15) yes 2_564 . 2_564
C1 Fe1 C9 160.64(9) yes 2_564 . .
C1 Fe1 C10 159.85(9) yes 2_564 . .
C1 Fe1 C12 123.68(19) yes 2_564 . .
C1 Fe1 C18 101.71(9) yes 2_564 . .
C2 Fe1 C4 44.40(9) yes 2_564 . 2_565
C2 Fe1 C5 156.00(5) yes 2_564 . .
C2 Fe1 C6 71.1(2) yes 2_564 . 2_565
C2 Fe1 C8 67.2(2) yes 2_564 . 2_564
C2 Fe1 C9 157.81(9) yes 2_564 . .
C2 Fe1 C10 123.3(2) yes 2_564 . .
C2 Fe1 C12 105.4(2) yes 2_564 . .
C2 Fe1 C18 116.92(17) yes 2_564 . .
C4 Fe1 C6 44.8(2) yes 2_565 . 2_565
C4 Fe1 C8 73.73(17) yes 2_565 . 2_564
C4 Fe1 C9 119.07(9) yes 2_565 . .
C4 Fe1 C10 103.48(13) yes 2_565 . .
C4 Fe1 C12 117.2(2) yes 2_565 . .
C4 Fe1 C18 155.96(12) yes 2_565 . .
C5 Fe1 C6 119.5(2) yes . . 2_565
C5 Fe1 C8 104.8(2) yes . . 2_564
C5 Fe1 C9 44.22(11) yes . . .
C5 Fe1 C10 71.1(2) yes . . .
C5 Fe1 C12 72.8(3) yes . . .
C5 Fe1 C18 44.57(17) yes . . .
C6 Fe1 C8 42.95(9) yes 2_565 . 2_564
C6 Fe1 C9 108.22(18) yes 2_565 . .
C6 Fe1 C10 123.29(13) yes 2_565 . .
C6 Fe1 C12 157.83(4) yes 2_565 . .
C6 Fe1 C18 155.89(10) yes 2_565 . .
C8 Fe1 C9 128.1(2) yes 2_564 . .
C8 Fe1 C10 162.41(7) yes 2_564 . .
C8 Fe1 C12 157.09(8) yes 2_564 . .
C8 Fe1 C18 116.57(10) yes 2_564 . .
C9 Fe1 C10 37.63(17) yes . . .
C9 Fe1 C12 66.4(2) yes . . .
C9 Fe1 C18 73.18(13) yes . . .
C10 Fe1 C12 39.48(14) yes . . .
C10 Fe1 C18 73.10(9) yes . . .
C12 Fe1 C18 45.63(12) yes . . .
C4 Fe1 C5 157.97(7) yes 2_565 . .
C1 Fe1 C2 41.03(17) yes 2_564 . 2_564
C1 Fe1 C4 73.09(10) yes 2_564 . 2_565
C1 Fe1 C5 119.34(16) yes 2_564 . .
C1 Fe1 C6 68.71(15) yes 2_564 . 2_565
C13 N2 C16 127.19(15) yes . . .
C23 N1 C24 122.12(7) yes . . .
C9 C10 C12 103.6(2) yes . . .
C20 C7 C22 123.48(7) yes 1_655 . .
C14 C15 C16 104.2(3) yes . . .
C1 C2 C4 112.2(2) yes . . 1_556
C5 C9 C11 126.6(2) yes . . .
C9 C5 C18 107.7(3) yes . . .
C10 C9 C11 122.8(2) yes . . .
C1 C8 C6 108.0(3) yes . . 1_556
C13 C3 C14 124.71(11) yes . . .
C3 C13 C23 126.86(10) yes . . .
C2 C4 C6 103.5(2) yes 1_554 . .
C3 C14 C15 127.51(15) yes . . .
C10 C12 C18 112.8(2) yes . . .
C5 C9 C10 110.6(3) yes . . .
C14 C15 C17 129.49(14) yes . . 1_455
C16 C15 C17 126.31(12) yes . . 1_455
C8 C1 C21 116.6(2) yes . . .
C2 C1 C21 138.05(16) yes . . .
C2 C1 C8 105.1(3) yes . . .
C5 C18 C12 105.3(3) yes . . .
C7 C20 C19 124.62(6) yes 1_455 . .
C7 C20 C24 104.9(2) yes 1_455 . 1_455
C19 C20 C24 130.52(18) yes . . 1_455
C7 C22 C23 128.00(18) yes . . .
C4 C6 C8 111.3(3) yes . . 1_554
C13 C23 C22 130.92(16) yes . . .
Fe1 C8 H18 132.4(2) no 2_565 . .
Fe1 C5 H19 122.55(13) no . . .
Fe1 C12 H4 126.23(19) no . . 1_655
Fe1 C4 H15 120.53(10) no 2_564 . .
Fe1 C18 H5 120.42(10) no . . .
Fe1 C6 H17 121.13(13) no 2_564 . .
Fe1 C10 H2 135.94(18) no . . 1_655
Fe1 C2 H8 125.81(18) no 2_565 . .
N2 C16 H6 125.90(15) no . . .
N1 C24 H7 120.76(6) no . . .
C10 C12 H4 122.9(2) no . . 1_655
C20 C7 H11 107.9(2) no 1_655 . 1_655
C22 C7 H11 128.66(18) no . . 1_655
C9 C5 H19 129.5(2) no . . .
C15 C16 H6 105.5(3) no . . .
C15 C17 H9 113.63(14) no 1_655 . .
C15 C17 H10 109.9(2) no 1_655 . .
C15 C17 H14 115.3(3) no 1_655 . .
C1 C8 H18 122.9(2) no . . .
C8 C6 H17 127.1(2) no 1_554 . .
C6 C4 H15 127.4(2) no . . .
C2 C4 H15 129.1(2) no 1_554 . .
C5 C18 H5 124.9(2) no . . .
C12 C18 H5 129.82(19) no . . .
C20 C19 H12 115.5(2) no . . .
C20 C19 H13 115.2(3) no . . .
C20 C19 H20 107.45(15) no . . .
C6 C8 H18 129.2(2) no 1_556 . .
C9 C10 H2 127.0(2) no . . 1_655
C12 C10 H2 129.4(2) no . . 1_655
C14 C3 H1 127.58(15) no . . .
C13 C3 H1 107.7(3) no . . .
C18 C5 H19 122.8(2) no . . .
C4 C2 H8 122.7(2) no 1_556 . .
C7 C22 H16 123.23(6) no . . .
C23 C22 H16 108.8(2) no . . .
C1 C2 H8 125.1(2) no . . .
C18 C12 H4 124.3(2) no . . 1_655
C3 C14 H3 124.86(11) no . . .
C4 C6 H17 121.6(2) no . . .
C15 C14 H3 107.6(3) no . . .
C20 C24 H7 106.9(2) no 1_655 . .
H12 C19 H13 104.7(2) no . . .
H12 C19 H20 103.7(3) no . . .
H13 C19 H20 109.53(13) no . . .
H9 C17 H10 103.5(3) no . . .
H9 C17 H14 104.11(14) no . . .
H10 C17 H14 109.6(2) no . . .

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Hydrothermal Reaction'
####################################################################### 
# 
# 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_compound_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1939226'
loop_
_audit_author_name
_audit_author_address
'Edward E. Avila'
;Universidad YachayTech
Ecuador
;


_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_compound_1_sq       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.853 Why?
RESPONSE: Because, the low completeness ratio is due to the experimental setup whereby by the equipment has a \c circle and an added area detector (four-circle diffractometer modified with a CCD). This precludes the collection of some regions of reciprocal lattice space and lowers the completeness. In order to compensate, additional redundant data were measure
;
_publcif_datablock.id            {9348be60-19df-42d2-8a63-496b74568391}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cu Fe N2 O4, 2 H2 O'
_chemical_formula_sum            'C24 H18 Cu Fe N2 O5'
_chemical_formula_weight         533.79

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'
Cu Cu 0.3201 1.2651 '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'
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'

_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                   5.707(10)
_cell_length_b                   25.67(5)
_cell_length_c                   14.37(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.07(5)
_cell_angle_gamma                90
_cell_volume                     2089(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    756
_cell_measurement_theta_min      3.2683
_cell_measurement_theta_max      23.8827

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.753
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'Jacoson, R. (1998), Private Communication'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Rigaku AFC7 Mercury, Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306

_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: 0.0000 - 360.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 17
	           Slice: -24.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 20
	           Slice: -30.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 20
	           Slice: -30.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 20
	           Slice: -30.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 46.2985
	          2theta: -10.1082

;
_diffrn_measurement_device_details 
;
AFC7: Eulerian 3-circle
;
_diffrn_orient_matrix_UB_11      0.1736
_diffrn_orient_matrix_UB_12      0.0051
_diffrn_orient_matrix_UB_13      -0.0315
_diffrn_orient_matrix_UB_21      -0.0070
_diffrn_orient_matrix_UB_22      0.0069
_diffrn_orient_matrix_UB_23      -0.0377
_diffrn_orient_matrix_UB_31      0.0087
_diffrn_orient_matrix_UB_32      0.0687
_diffrn_orient_matrix_UB_33      0.0109
_diffrn_orient_matrix_type       d*Trek

_diffrn_reflns_number            9892
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.586
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measured_fraction_theta_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.752
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_point_group_measured_fraction_full 0.853
_reflns_number_total             3238
_reflns_number_gt                2092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_exptl_special_details           
;
Squeeze method was considered in the crystalline structure refinement.
 Total Potential Solvent Area Vol. 33.8 Ang3, per Unit Cell Vol. 2089.0 Ang3
 [1.6%, space fill]. This solvent area volumen represents one molecule of H2O.
;

_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       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003) & publCIF (Westrip, 2010)'

_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)+(0.0450P)²+2.4336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3238
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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 0.72728(14) 0.40847(3) 0.25709(6) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.6226(8) 0.35070(17) 0.3306(3) 0.0394(12) Uani 1 1 d . . . . .
C1 C 0.7119(11) 0.3195(2) 0.4861(5) 0.0305(16) Uani 1 1 d . . . . .
Fe2 Fe 0.73482(16) 0.24026(4) 0.49667(7) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.8682(10) 0.4745(2) 0.2119(4) 0.0432(15) Uani 1 1 d . . . . .
C2 C 0.8724(12) 0.3053(3) 0.5656(5) 0.0339(17) Uani 1 1 d . . . . .
H2A H 1.040152 0.314544 0.576178 0.041 Uiso 1 1 calc R U . . .
O2 O 0.9402(9) 0.3814(2) 0.4163(4) 0.0523(14) Uani 1 1 d . . . . .
C3 C 0.7537(13) 0.2746(3) 0.6246(5) 0.0417(19) Uani 1 1 d . . . . .
H3A H 0.823905 0.259059 0.683905 0.050 Uiso 1 1 calc R U . . .
O3 O 0.8745(8) 0.13455(18) 0.6685(3) 0.0428(12) Uani 1 1 d . . . . .
C4 C 0.5119(12) 0.2699(2) 0.5851(5) 0.0361(18) Uani 1 1 d . . . . .
H4A H 0.387442 0.250895 0.612105 0.043 Uiso 1 1 calc R U . . .
O4 O 0.5265(9) 0.1105(2) 0.5987(4) 0.0548(15) Uani 1 1 d . . . . .
C7 C 0.7677(11) 0.1614(2) 0.5115(5) 0.0312(16) Uani 1 1 d . . . . .
C11 C 0.9855(12) 0.1841(3) 0.4942(5) 0.0340(17) Uani 1 1 d . . . . .
H11A H 1.134894 0.182137 0.535716 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7691(12) 0.3523(2) 0.4068(5) 0.0300(16) Uani 1 1 d . . . . .
C5 C 0.4877(12) 0.2972(3) 0.4987(5) 0.0349(17) Uani 1 1 d . . . . .
H5A H 0.342275 0.300425 0.455038 0.042 Uiso 1 1 calc R U . . .
N1 N 0.5348(10) 0.4599(2) 0.3222(4) 0.0393(15) Uani 1 1 d . . . . .
C8 C 0.5962(12) 0.1735(3) 0.4333(5) 0.0364(17) Uani 1 1 d . . . . .
H8 H 0.429465 0.163292 0.426256 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9494(13) 0.2100(3) 0.4065(5) 0.0395(19) Uani 1 1 d . . . . .
H10A H 1.069112 0.229227 0.377092 0.047 Uiso 1 1 calc R U . . .
C17 C 0.558(2) 0.6031(4) 0.3232(8) 0.087(4) Uani 1 1 d . . . . .
H17A H 0.486190 0.631628 0.347701 0.104 Uiso 1 1 calc R U . . .
C16 C 0.4853(16) 0.5528(3) 0.3452(6) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.7072(13) 0.2035(3) 0.3687(5) 0.0388(18) Uani 1 1 d . . . . .
H9A H 0.631611 0.217599 0.309062 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7162(14) 0.1340(3) 0.5971(5) 0.0362(17) Uani 1 1 d . . . . .
C23 C 0.7712(14) 0.5182(3) 0.2476(5) 0.044(2) Uani 1 1 d . . . . .
C22 C 1.0333(15) 0.4802(4) 0.1558(6) 0.063(2) Uani 1 1 d . . . . .
H22A H 1.098667 0.450791 0.131334 0.076 Uiso 1 1 calc R U . . .
C21 C 1.1126(17) 0.5303(4) 0.1321(7) 0.074(3) Uani 1 1 d . . . . .
H21A H 1.230335 0.533700 0.093146 0.089 Uiso 1 1 calc R U . . .
C20 C 1.015(2) 0.5731(4) 0.1668(8) 0.089(4) Uani 1 1 d . . . . .
H20A H 1.065454 0.605966 0.150956 0.106 Uiso 1 1 calc R U . . .
C19 C 0.8408(17) 0.5686(3) 0.2253(6) 0.065(3) Uani 1 1 d . . . . .
C18 C 0.724(2) 0.6115(4) 0.2699(8) 0.078(3) Uani 1 1 d . . . . .
H18A H 0.769004 0.645558 0.259560 0.094 Uiso 1 1 calc R U . . .
C24 C 0.5949(13) 0.5098(3) 0.3071(5) 0.0409(18) Uani 1 1 d . . . . .
C13 C 0.3664(13) 0.4503(3) 0.3748(5) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.327623 0.415830 0.385822 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3054(17) 0.5406(4) 0.4007(6) 0.070(3) Uani 1 1 d . . . . .
H15A H 0.227035 0.567101 0.428274 0.083 Uiso 1 1 calc R U . . .
C14 C 0.2456(15) 0.4893(4) 0.4142(7) 0.067(3) Uani 1 1 d . . . . .
H14A H 0.124674 0.481203 0.449652 0.081 Uiso 1 1 calc R U . . .
OW1 O 0.2239(10) 0.2884(2) 0.2523(5) 0.0608(17) Uani 1 1 d . . . . .
H1W1 H 0.150615 0.308101 0.242886 0.091 Uiso 1 1 d G U . . .
H2W1 H 0.352011 0.304580 0.279334 0.091 Uiso 1 1 d G 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
Cu1 O3 1.951(5) 4_565 ?
Cu1 O1 1.957(5) . ?
Cu1 N2 2.018(7) . ?
Cu1 N1 2.019(6) . ?
Cu1 C12 2.538(9) 4_565 ?
O1 C6 1.294(8) . ?
C1 C2 1.422(9) . ?
C1 C5 1.433(9) . ?
C1 C6 1.484(9) . ?
C1 Fe2 2.044(7) . ?
Fe2 C3 2.030(8) . ?
Fe2 C5 2.035(7) . ?
Fe2 C11 2.035(7) . ?
Fe2 C7 2.041(7) . ?
Fe2 C10 2.042(7) . ?
Fe2 C2 2.047(7) . ?
Fe2 C4 2.052(7) . ?
Fe2 C8 2.053(8) . ?
Fe2 C9 2.055(8) . ?
N2 C22 1.322(9) . ?
N2 C23 1.376(9) . ?
C2 C3 1.393(10) . ?
C2 H2A 0.9800 . ?
O2 C6 1.224(8) . ?
C3 C4 1.432(10) . ?
C3 H3A 0.9800 . ?
O3 C12 1.281(8) . ?
C4 C5 1.419(9) . ?
C4 H4A 0.9800 . ?
O4 C12 1.242(8) . ?
C7 C11 1.422(9) . ?
C7 C8 1.430(9) . ?
C7 C12 1.478(9) . ?
C11 C10 1.417(10) . ?
C11 H11A 0.9800 . ?
C5 H5A 0.9800 . ?
N1 C13 1.317(9) . ?
N1 C24 1.352(9) . ?
C8 C9 1.415(9) . ?
C8 H8 0.9800 . ?
C10 C9 1.431(10) . ?
C10 H10A 0.9800 . ?
C17 C18 1.304(13) . ?
C17 C16 1.405(13) . ?
C17 H17A 0.9300 . ?
C16 C15 1.411(12) . ?
C16 C24 1.412(11) . ?
C9 H9A 0.9800 . ?
C23 C19 1.402(11) . ?
C23 C24 1.415(10) . ?
C22 C21 1.418(12) . ?
C22 H22A 0.9300 . ?
C21 C20 1.354(14) . ?
C21 H21A 0.9300 . ?
C20 C19 1.383(14) . ?
C20 H20A 0.9300 . ?
C19 C18 1.475(14) . ?
C18 H18A 0.9300 . ?
C13 C14 1.377(11) . ?
C13 H13A 0.9300 . ?
C15 C14 1.378(13) . ?
C15 H15A 0.9300 . ?
C14 H14A 0.9300 . ?
OW1 H1W1 0.66(9) . ?
OW1 H2W1 0.8882 . ?

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
O3 Cu1 O1 96.2(2) 4_565 . ?
O3 Cu1 N2 92.6(3) 4_565 . ?
O1 Cu1 N2 166.1(2) . . ?
O3 Cu1 N1 167.0(2) 4_565 . ?
O1 Cu1 N1 91.5(3) . . ?
N2 Cu1 N1 82.0(3) . . ?
O3 Cu1 C12 29.7(2) 4_565 4_565 ?
O1 Cu1 C12 100.8(2) . 4_565 ?
N2 Cu1 C12 92.1(3) . 4_565 ?
N1 Cu1 C12 138.3(3) . 4_565 ?
C6 O1 Cu1 103.0(4) . . ?
C2 C1 C5 107.0(6) . . ?
C2 C1 C6 125.6(6) . . ?
C5 C1 C6 127.4(6) . . ?
C2 C1 Fe2 69.8(4) . . ?
C5 C1 Fe2 69.1(4) . . ?
C6 C1 Fe2 127.1(5) . . ?
C3 Fe2 C5 68.6(3) . . ?
C3 Fe2 C11 111.4(3) . . ?
C5 Fe2 C11 179.1(3) . . ?
C3 Fe2 C7 110.0(3) . . ?
C5 Fe2 C7 140.0(3) . . ?
C11 Fe2 C7 40.8(3) . . ?
C3 Fe2 C10 140.4(3) . . ?
C5 Fe2 C10 138.9(3) . . ?
C11 Fe2 C10 40.7(3) . . ?
C7 Fe2 C10 68.6(3) . . ?
C3 Fe2 C1 68.3(3) . . ?
C5 Fe2 C1 41.1(3) . . ?
C11 Fe2 C1 138.0(3) . . ?
C7 Fe2 C1 177.8(3) . . ?
C10 Fe2 C1 111.7(3) . . ?
C3 Fe2 C2 39.9(3) . . ?
C5 Fe2 C2 68.4(3) . . ?
C11 Fe2 C2 110.9(3) . . ?
C7 Fe2 C2 137.1(3) . . ?
C10 Fe2 C2 113.1(3) . . ?
C1 Fe2 C2 40.7(3) . . ?
C3 Fe2 C4 41.1(3) . . ?
C5 Fe2 C4 40.6(3) . . ?
C11 Fe2 C4 139.9(3) . . ?
C7 Fe2 C4 111.0(3) . . ?
C10 Fe2 C4 178.5(3) . . ?
C1 Fe2 C4 68.8(3) . . ?
C2 Fe2 C4 68.2(3) . . ?
C3 Fe2 C8 137.6(3) . . ?
C5 Fe2 C8 112.1(3) . . ?
C11 Fe2 C8 68.5(3) . . ?
C7 Fe2 C8 40.9(3) . . ?
C10 Fe2 C8 68.3(3) . . ?
C1 Fe2 C8 141.3(3) . . ?
C2 Fe2 C8 177.4(3) . . ?
C4 Fe2 C8 110.5(3) . . ?
C3 Fe2 C9 177.9(3) . . ?
C5 Fe2 C9 111.4(3) . . ?
C11 Fe2 C9 68.6(3) . . ?
C7 Fe2 C9 68.6(3) . . ?
C10 Fe2 C9 40.9(3) . . ?
C1 Fe2 C9 113.2(3) . . ?
C2 Fe2 C9 142.1(3) . . ?
C4 Fe2 C9 137.7(3) . . ?
C8 Fe2 C9 40.3(3) . . ?
C22 N2 C23 119.2(7) . . ?
C22 N2 Cu1 129.1(6) . . ?
C23 N2 Cu1 111.7(5) . . ?
C3 C2 C1 108.7(6) . . ?
C3 C2 Fe2 69.3(4) . . ?
C1 C2 Fe2 69.5(4) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
Fe2 C2 H2A 125.6 . . ?
C2 C3 C4 108.9(6) . . ?
C2 C3 Fe2 70.7(4) . . ?
C4 C3 Fe2 70.3(4) . . ?
C2 C3 H3A 125.6 . . ?
C4 C3 H3A 125.6 . . ?
Fe2 C3 H3A 125.6 . . ?
C12 O3 Cu1 101.4(4) . 4_566 ?
C5 C4 C3 106.9(6) . . ?
C5 C4 Fe2 69.0(4) . . ?
C3 C4 Fe2 68.6(4) . . ?
C5 C4 H4A 126.5 . . ?
C3 C4 H4A 126.5 . . ?
Fe2 C4 H4A 126.5 . . ?
C11 C7 C8 107.6(6) . . ?
C11 C7 C12 127.5(6) . . ?
C8 C7 C12 124.8(6) . . ?
C11 C7 Fe2 69.4(4) . . ?
C8 C7 Fe2 70.0(4) . . ?
C12 C7 Fe2 122.3(5) . . ?
C10 C11 C7 108.2(6) . . ?
C10 C11 Fe2 69.9(4) . . ?
C7 C11 Fe2 69.8(4) . . ?
C10 C11 H11A 125.9 . . ?
C7 C11 H11A 125.9 . . ?
Fe2 C11 H11A 125.9 . . ?
O2 C6 O1 122.5(6) . . ?
O2 C6 C1 120.5(7) . . ?
O1 C6 C1 116.9(6) . . ?
C4 C5 C1 108.4(6) . . ?
C4 C5 Fe2 70.3(4) . . ?
C1 C5 Fe2 69.8(4) . . ?
C4 C5 H5A 125.8 . . ?
C1 C5 H5A 125.8 . . ?
Fe2 C5 H5A 125.8 . . ?
C13 N1 C24 119.1(6) . . ?
C13 N1 Cu1 128.4(5) . . ?
C24 N1 Cu1 112.5(5) . . ?
C9 C8 C7 108.3(6) . . ?
C9 C8 Fe2 69.9(4) . . ?
C7 C8 Fe2 69.1(4) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe2 C8 H8 125.8 . . ?
C11 C10 C9 108.1(6) . . ?
C11 C10 Fe2 69.4(4) . . ?
C9 C10 Fe2 70.1(4) . . ?
C11 C10 H10A 125.9 . . ?
C9 C10 H10A 125.9 . . ?
Fe2 C10 H10A 125.9 . . ?
C18 C17 C16 122.6(10) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C17 C16 C15 126.1(10) . . ?
C17 C16 C24 118.2(10) . . ?
C15 C16 C24 115.6(8) . . ?
C8 C9 C10 107.7(6) . . ?
C8 C9 Fe2 69.8(4) . . ?
C10 C9 Fe2 69.1(4) . . ?
C8 C9 H9A 126.2 . . ?
C10 C9 H9A 126.2 . . ?
Fe2 C9 H9A 126.2 . . ?
O4 C12 O3 121.4(7) . . ?
O4 C12 C7 120.6(7) . . ?
O3 C12 C7 118.0(7) . . ?
O4 C12 Cu1 72.5(4) . 4_566 ?
O3 C12 Cu1 48.9(3) . 4_566 ?
C7 C12 Cu1 166.7(5) . 4_566 ?
N2 C23 C19 121.9(8) . . ?
N2 C23 C24 116.8(6) . . ?
C19 C23 C24 121.3(8) . . ?
N2 C22 C21 121.3(9) . . ?
N2 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C20 C21 C22 119.2(9) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C21 C20 C19 121.0(9) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C19 C23 117.4(10) . . ?
C20 C19 C18 126.8(10) . . ?
C23 C19 C18 115.7(9) . . ?
C17 C18 C19 122.1(9) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
N1 C24 C16 123.1(8) . . ?
N1 C24 C23 117.0(6) . . ?
C16 C24 C23 119.9(8) . . ?
N1 C13 C14 122.5(9) . . ?
N1 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C13 C14 C15 119.4(9) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
H1W1 OW1 H2W1 101.3 . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.098



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
####################################################################### 
# 
# 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_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1939232'
loop_
_audit_author_name
_audit_author_address
'Edward E. Avila'
;Universidad YachayTech
Ecuador
;


_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;


_cell_formula_units_Z            4
_publcif_datablock.id            {5ce8b609-87b7-493b-85f4-0b6a8b37469f}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 Cd Fe N2 O4, 0.5(H2 O1)'
_chemical_formula_sum            'C24 H21 Cd Fe N2 O4.50'
_chemical_formula_weight         577.68

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'
Cd Cd 0.1185 4.6533 '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'
H H 0.0000 0.0000 '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                   5.9086(3)
_cell_length_b                   16.8542(8)
_cell_length_c                   21.1889(12)
_cell_angle_alpha                90.0
_cell_angle_beta                 92.684(5)
_cell_angle_gamma                90.0
_cell_volume                     2107.78(19)

_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    13554
_cell_measurement_theta_min      4.1330
_cell_measurement_theta_max      72.5070

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_cell_oxdiff_length_a            5.9048(3)
_cell_oxdiff_length_b            16.8521(8)
_cell_oxdiff_length_c            21.2045(8)
_cell_oxdiff_angle_alpha         90.053(4)
_cell_oxdiff_angle_beta          92.646(4)
_cell_oxdiff_angle_gamma         90.090(5)
_cell_oxdiff_volume              2107.78(18)
_cell_oxdiff_measurement_reflns_used 13554
_exptl_crystal_description       block
_exptl_crystal_colour            'translucent brown'
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0600
_exptl_absorpt_coefficient_mu    13.923
_exptl_absorpt_correction_T_min  0.46016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_reflns_number            29826
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.3520
_diffrn_reflns_theta_max         74.0290
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_orient_matrix_UB_11      -0.2317252000
_diffrn_orient_matrix_UB_12      0.0387837000
_diffrn_orient_matrix_UB_13      -0.0158668000
_diffrn_orient_matrix_UB_21      -0.0629860000
_diffrn_orient_matrix_UB_22      -0.0091279000
_diffrn_orient_matrix_UB_23      0.0693206000
_diffrn_orient_matrix_UB_31      0.1027120000
_diffrn_orient_matrix_UB_32      0.0822771000
_diffrn_orient_matrix_UB_33      0.0152511000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00   30.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015   57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -13.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00    7.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   82.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   85.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   90.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00  100.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -61.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega   92.00  177.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   45.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   49.00  137.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -77.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 10 omega -114.00  -10.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega -114.00  -10.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega -136.00  -31.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -61.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 13 omega   74.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   77.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 14 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   30.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   30.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 16 omega  -74.00   39.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015   77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 17 omega -119.00   -6.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -77.0000  150.0000 113

#__ type_ start__ end____ width___ exp.time_
 18 omega   74.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   77.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  125.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   61.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 20 omega   29.00  141.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega  -32.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   72.00   98.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -80.0000  -91.7289 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   87.00  113.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -80.0000 -149.9869 26

#__ type_ start__ end____ width___ exp.time_
 24 omega -119.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega -119.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega  -50.00   36.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515   38.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 27 omega  -74.00   38.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 28 omega    7.00  119.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -       40.2515   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega   14.00  116.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -       40.2515   38.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   61.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 31 omega   80.00  138.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   45.0000 -180.0000 58

;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_cell_setting           monoclinic

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.489

_diffrn_reflns_Laue_measured_fraction_max 0.988
_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             4239
_reflns_number_gt                3885
_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_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  
;
SHELXL-2018/3 (Sheldrick, 2018), SHELXLE (Hubschle, Sheldrick & Dittrich,
 2011)
;
_computing_molecular_graphics    'DIAMOND Brandenburg (2007)'
_computing_publication_material  
'PLATON (Spek, 2003) and publCIF (Westrip, 2010)'

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+3.8047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4239
_refine_ls_number_parameters     312
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.47718(4) 0.67780(2) 0.77333(2) 0.02637(8) Uani 1 1 d . . . . .
Fe1 Fe 0.67185(8) 0.70838(3) 0.51664(2) 0.02178(12) Uani 1 1 d . . . . .
N1 N 0.6919(5) 0.57756(16) 0.82495(12) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.3133(5) 0.55792(16) 0.75020(13) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.7540(4) 0.68971(15) 0.69665(11) 0.0327(5) Uani 1 1 d . . . . .
O2 O 0.4207(4) 0.74369(14) 0.67772(12) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.5295(6) 0.83032(19) 0.93327(17) 0.0286(7) Uani 1 1 d . . . . .
C2 C 0.7453(6) 0.86737(19) 0.94552(16) 0.0274(7) Uani 1 1 d . . . . .
H2 H 0.878789 0.863710 0.918358 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7368(6) 0.90965(19) 1.00323(16) 0.0315(7) Uani 1 1 d . . . . .
H3 H 0.863636 0.940674 1.024102 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5171(7) 0.8995(2) 1.02652(17) 0.0359(8) Uani 1 1 d . . . . .
H4 H 0.463032 0.921897 1.066826 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3893(6) 0.8505(2) 0.98377(19) 0.0353(8) Uani 1 1 d . . . . .
H5 H 0.229138 0.833036 0.988296 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7004(5) 0.76338(18) 0.60250(15) 0.0242(6) Uani 1 1 d . . . . .
C8 C 0.9188(5) 0.75263(19) 0.57744(16) 0.0262(7) Uani 1 1 d . . . . .
H8 H 1.047374 0.721820 0.597694 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9208(6) 0.79267(19) 0.51864(16) 0.0274(7) Uani 1 1 d . . . . .
H9 H 1.050991 0.794840 0.490174 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7053(6) 0.82867(18) 0.50683(16) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.657718 0.860335 0.468565 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5665(5) 0.81054(18) 0.55866(15) 0.0239(6) Uani 1 1 d . . . . .
H11 H 0.406057 0.827586 0.563299 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6205(5) 0.72970(18) 0.66191(15) 0.0236(6) Uani 1 1 d . . . . .
C13 C 0.8791(6) 0.5913(2) 0.86173(15) 0.0290(7) Uani 1 1 d . . . . .
H13 H 0.923061 0.644712 0.869563 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0122(6) 0.5309(2) 0.88900(15) 0.0284(7) Uani 1 1 d . . . . .
C15 C 0.9453(6) 0.4539(2) 0.87543(16) 0.0306(7) Uani 1 1 d . . . . .
H15 H 1.032039 0.410825 0.892515 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7540(6) 0.4387(2) 0.83733(16) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.709308 0.385742 0.827922 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3324(6) 0.4177(2) 0.75568(16) 0.0311(7) Uani 1 1 d . . . . .
H17 H 0.407644 0.371115 0.770790 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6274(5) 0.50266(19) 0.81287(15) 0.0244(6) Uani 1 1 d . . . . .
C19 C 0.4186(5) 0.4919(2) 0.77180(15) 0.0255(7) Uani 1 1 d . . . . .
C20 C 0.1365(6) 0.4116(2) 0.71756(17) 0.0331(8) Uani 1 1 d . . . . .
H20 H 0.077295 0.360862 0.706379 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0272(6) 0.4794(2) 0.69575(16) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.1247(6) 0.5515(2) 0.71311(16) 0.0293(7) Uani 1 1 d . . . . .
H22 H 0.053808 0.598837 0.697865 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2180(6) 0.5496(2) 0.93110(17) 0.0346(8) Uani 1 1 d . . . . .
H23A H 1.333924 0.508911 0.925764 0.052 Uiso 1 1 calc R U . . .
H23B H 1.175602 0.550621 0.975260 0.052 Uiso 1 1 calc R U . . .
H23C H 1.278247 0.601592 0.919653 0.052 Uiso 1 1 calc R U . . .
C24 C -0.1865(6) 0.4768(2) 0.65446(18) 0.0374(8) Uani 1 1 d . . . . .
H24A H -0.149541 0.462963 0.611221 0.056 Uiso 1 1 calc R U . . .
H24B H -0.260071 0.528925 0.654539 0.056 Uiso 1 1 calc R U . . .
H24C H -0.289259 0.436844 0.670700 0.056 Uiso 1 1 calc R U . . .
O3A O 0.6664(10) 0.7664(4) 0.8394(3) 0.0305(12) Uani 0.600(5) 1 d . U P A 1
C6A C 0.501(2) 0.7751(9) 0.8738(5) 0.028(2) Uani 0.600(5) 1 d . U P A 1
O4A O 0.3157(7) 0.7407(3) 0.8628(2) 0.0320(8) Uani 0.600(5) 1 d . U P A 1
O3B O 0.5734(18) 0.7624(7) 0.8445(6) 0.0305(12) Uani 0.400(5) 1 d . U P A 2
C6B C 0.441(3) 0.7764(16) 0.8883(10) 0.028(2) Uani 0.400(5) 1 d . U P A 2
O4B O 0.2437(11) 0.7476(4) 0.8920(3) 0.0320(8) Uani 0.400(5) 1 d . U P A 2
O1W O 0.1150(9) 0.7373(4) 0.7710(3) 0.0470(14) Uani 0.5 1 d . . P A .
H1WA H 0.078281 0.748008 0.809400 0.070 Uiso 0.5 1 d R U P . .
H1WB H 0.014132 0.702885 0.757467 0.070 Uiso 0.5 1 d R U 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

Cd1 N1 2.352(3) . y
Cd1 N2 2.284(3) . y
Cd1 O1W 2.361(5) . y
Cd1 O1 2.367(2) . y
Cd1 O2 2.321(2) . ?
Cd1 O3A 2.300(7) . y
Cd1 O3B 2.134(13) . y
Cd1 O4A 2.408(5) . ?
Cd1 C6A 2.686(13) . ?
Cd1 C12 2.691(3) . ?
Fe1 C1 2.028(3) 4_575 ?
Fe1 C5 2.037(3) 4_575 ?
Fe1 C2 2.037(3) 4_575 ?
Fe1 C7 2.042(3) . ?
Fe1 C8 2.042(3) . ?
Fe1 C9 2.044(3) . ?
Fe1 C3 2.048(3) 4_575 ?
Fe1 C10 2.048(3) . ?
Fe1 C11 2.049(3) . ?
Fe1 C4 2.050(3) 4_575 ?
N1 C18 1.340(4) . ?
N1 C13 1.343(4) . ?
N2 C22 1.337(4) . ?
N2 C19 1.345(4) . ?
O1 C12 1.251(4) . ?
O2 C12 1.264(4) . ?
C1 C6B 1.40(3) . ?
C1 C5 1.425(5) . ?
C1 C2 1.432(5) . ?
C1 C6A 1.569(14) . ?
C2 C3 1.418(5) . ?
C3 C4 1.420(5) . ?
C4 C5 1.417(6) . ?
C7 C8 1.430(5) . ?
C7 C11 1.432(4) . ?
C7 C12 1.478(5) . ?
C8 C9 1.417(5) . ?
C9 C10 1.422(5) . ?
C10 C11 1.434(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.383(5) . ?
C14 C23 1.508(5) . ?
C15 C16 1.381(5) . ?
C16 C18 1.397(5) . ?
C17 C20 1.384(5) . ?
C17 C19 1.387(5) . ?
C18 C19 1.487(5) . ?
C20 C21 1.382(5) . ?
C21 C22 1.387(5) . ?
C21 C24 1.503(5) . ?
O3A C6A 1.254(9) . ?
C6A O4A 1.253(14) . ?
O3B C6B 1.265(15) . ?
C6B O4B 1.27(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3B Cd1 N2 147.1(3) . . ?
N2 Cd1 O3A 153.38(19) . . ?
O3B Cd1 O2 108.7(3) . . ?
N2 Cd1 O2 101.18(9) . . ?
O3A Cd1 O2 105.44(18) . . ?
O3B Cd1 N1 91.8(4) . . ?
N2 Cd1 N1 71.24(10) . . ?
O3A Cd1 N1 87.0(2) . . ?
O2 Cd1 N1 143.34(9) . . ?
O3B Cd1 O1W 86.7(3) . . ?
N2 Cd1 O1W 89.79(17) . . ?
O3A Cd1 O1W 98.7(2) . . ?
O2 Cd1 O1W 71.68(16) . . ?
N1 Cd1 O1W 141.55(17) . . ?
O3B Cd1 O1 105.0(3) . . ?
N2 Cd1 O1 103.15(10) . . ?
O3A Cd1 O1 91.76(16) . . ?
O2 Cd1 O1 55.67(8) . . ?
N1 Cd1 O1 90.29(9) . . ?
O1W Cd1 O1 127.18(16) . . ?
N2 Cd1 O4A 112.25(13) . . ?
O3A Cd1 O4A 55.56(17) . . ?
O2 Cd1 O4A 115.52(13) . . ?
N1 Cd1 O4A 100.07(13) . . ?
O1W Cd1 O4A 55.76(18) . . ?
O1 Cd1 O4A 144.60(13) . . ?
N2 Cd1 C6A 135.8(3) . . ?
O3A Cd1 C6A 27.8(2) . . ?
O2 Cd1 C6A 113.6(3) . . ?
N1 Cd1 C6A 93.6(3) . . ?
O1W Cd1 C6A 76.8(3) . . ?
O1 Cd1 C6A 118.7(2) . . ?
O4A Cd1 C6A 27.8(3) . . ?
O3B Cd1 C12 108.6(3) . . ?
N2 Cd1 C12 104.30(9) . . ?
O3A Cd1 C12 99.13(17) . . ?
O2 Cd1 C12 27.99(9) . . ?
N1 Cd1 C12 117.16(9) . . ?
O1W Cd1 C12 99.55(17) . . ?
O1 Cd1 C12 27.69(9) . . ?
O4A Cd1 C12 134.45(13) . . ?
C6A Cd1 C12 119.3(3) . . ?
C1 Fe1 C5 41.04(15) 4_575 4_575 ?
C1 Fe1 C2 41.25(13) 4_575 4_575 ?
C5 Fe1 C2 68.97(14) 4_575 4_575 ?
C1 Fe1 C7 159.33(14) 4_575 . ?
C5 Fe1 C7 123.92(14) 4_575 . ?
C2 Fe1 C7 158.76(13) 4_575 . ?
C1 Fe1 C8 157.20(15) 4_575 . ?
C5 Fe1 C8 160.72(15) 4_575 . ?
C2 Fe1 C8 121.66(14) 4_575 . ?
C7 Fe1 C8 41.00(13) . . ?
C1 Fe1 C9 120.68(14) 4_575 . ?
C5 Fe1 C9 157.42(16) 4_575 . ?
C2 Fe1 C9 105.84(14) 4_575 . ?
C7 Fe1 C9 68.70(13) . . ?
C8 Fe1 C9 40.59(13) . . ?
C1 Fe1 C3 68.87(14) 4_575 4_575 ?
C5 Fe1 C3 68.60(15) 4_575 4_575 ?
C2 Fe1 C3 40.62(13) 4_575 4_575 ?
C7 Fe1 C3 123.80(13) . 4_575 ?
C8 Fe1 C3 108.01(14) . 4_575 ?
C9 Fe1 C3 122.59(15) . 4_575 ?
C1 Fe1 C10 105.54(14) 4_575 . ?
C5 Fe1 C10 121.93(15) 4_575 . ?
C2 Fe1 C10 121.36(14) 4_575 . ?
C7 Fe1 C10 68.70(13) . . ?
C8 Fe1 C10 68.47(13) . . ?
C9 Fe1 C10 40.67(13) . . ?
C3 Fe1 C10 158.06(15) 4_575 . ?
C1 Fe1 C11 121.80(13) 4_575 . ?
C5 Fe1 C11 107.30(14) 4_575 . ?
C2 Fe1 C11 158.10(13) 4_575 . ?
C7 Fe1 C11 40.99(12) . . ?
C8 Fe1 C11 68.99(13) . . ?
C9 Fe1 C11 68.89(13) . . ?
C3 Fe1 C11 159.93(14) 4_575 . ?
C10 Fe1 C11 40.97(13) . . ?
C1 Fe1 C4 68.60(15) 4_575 4_575 ?
C5 Fe1 C4 40.58(16) 4_575 4_575 ?
C2 Fe1 C4 68.37(14) 4_575 4_575 ?
C7 Fe1 C4 109.28(14) . 4_575 ?
C8 Fe1 C4 124.64(15) . 4_575 ?
C9 Fe1 C4 159.75(15) . 4_575 ?
C3 Fe1 C4 40.56(15) 4_575 4_575 ?
C10 Fe1 C4 158.99(16) . 4_575 ?
C11 Fe1 C4 123.70(15) . 4_575 ?
C18 N1 C13 119.5(3) . . ?
C18 N1 Cd1 116.5(2) . . ?
C13 N1 Cd1 123.9(2) . . ?
C22 N2 C19 119.5(3) . . ?
C22 N2 Cd1 122.0(2) . . ?
C19 N2 Cd1 118.3(2) . . ?
C12 O1 Cd1 90.7(2) . . ?
C12 O2 Cd1 92.53(19) . . ?
C6B C1 C5 116.9(7) . . ?
C6B C1 C2 135.1(7) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 C6A 134.5(5) . . ?
C2 C1 C6A 117.7(5) . . ?
C5 C1 Fe1 69.79(19) . 4_576 ?
C2 C1 Fe1 69.71(18) . 4_576 ?
C6A C1 Fe1 122.2(6) . 4_576 ?
C3 C2 C1 108.0(3) . . ?
C3 C2 Fe1 70.11(19) . 4_576 ?
C1 C2 Fe1 69.04(18) . 4_576 ?
C2 C3 C4 108.0(3) . . ?
C2 C3 Fe1 69.27(18) . 4_576 ?
C4 C3 Fe1 69.8(2) . 4_576 ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe1 69.2(2) . 4_576 ?
C3 C4 Fe1 69.66(19) . 4_576 ?
C4 C5 C1 107.9(3) . . ?
C4 C5 Fe1 70.2(2) . 4_576 ?
C1 C5 Fe1 69.17(19) . 4_576 ?
C8 C7 C11 108.1(3) . . ?
C8 C7 C12 126.7(3) . . ?
C11 C7 C12 125.2(3) . . ?
C8 C7 Fe1 69.51(18) . . ?
C11 C7 Fe1 69.76(17) . . ?
C12 C7 Fe1 124.6(2) . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 Fe1 69.78(18) . . ?
C7 C8 Fe1 69.49(17) . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.62(18) . . ?
C10 C9 Fe1 69.82(18) . . ?
C9 C10 C11 108.3(3) . . ?
C9 C10 Fe1 69.50(18) . . ?
C11 C10 Fe1 69.52(18) . . ?
C7 C11 C10 107.3(3) . . ?
C7 C11 Fe1 69.25(18) . . ?
C10 C11 Fe1 69.51(18) . . ?
O1 C12 O2 121.0(3) . . ?
O1 C12 C7 119.4(3) . . ?
O2 C12 C7 119.6(3) . . ?
O1 C12 Cd1 61.58(18) . . ?
O2 C12 Cd1 59.48(17) . . ?
C7 C12 Cd1 176.3(2) . . ?
N1 C13 C14 123.2(3) . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 C23 122.3(3) . . ?
C13 C14 C23 121.0(3) . . ?
C16 C15 C14 120.8(3) . . ?
C15 C16 C18 118.9(3) . . ?
C20 C17 C19 119.9(3) . . ?
N1 C18 C16 120.9(3) . . ?
N1 C18 C19 116.6(3) . . ?
C16 C18 C19 122.5(3) . . ?
N2 C19 C17 120.2(3) . . ?
N2 C19 C18 117.1(3) . . ?
C17 C19 C18 122.6(3) . . ?
C21 C20 C17 119.9(3) . . ?
C20 C21 C22 117.0(3) . . ?
C20 C21 C24 122.5(3) . . ?
C22 C21 C24 120.5(3) . . ?
N2 C22 C21 123.4(3) . . ?
C6A O3A Cd1 93.5(7) . . ?
O4A C6A O3A 122.4(11) . . ?
O4A C6A C1 118.9(6) . . ?
O3A C6A C1 118.7(10) . . ?
O4A C6A Cd1 63.7(6) . . ?
O3A C6A Cd1 58.7(6) . . ?
C1 C6A Cd1 176.8(8) . . ?
C6A O4A Cd1 88.5(5) . . ?
C6B O3B Cd1 119.3(15) . . ?
O3B C6B O4B 125(2) . . ?
O3B C6B C1 113.2(16) . . ?
O4B C6B C1 121.5(13) . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.084


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1939229'
loop_
_audit_author_name
_audit_author_address
'Edward E. Avila'
;Universidad YachayTech
Ecuador
;


_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_Compound_6          
;
PROBLEM: D-H Without Acceptor       O5       --H5B      .     Please Check
RESPONSE: This molecule is isolated from the rest of the residue of the polymer chain.
;
_publcif_datablock.id            {cc7cfb27-8055-4542-be58-a3870a7a4923}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 Fe N2 O5 Zn'
_chemical_formula_weight         717.87

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'
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'
Zn Zn -1.5491 0.6778 '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                   10.2015(8)
_cell_length_b                   12.2977(6)
_cell_length_c                   13.0982(5)
_cell_angle_alpha                105.694(4)
_cell_angle_beta                 92.706(5)
_cell_angle_gamma                93.349(5)
_cell_volume                     1575.87(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.95(10)
_cell_measurement_reflns_used    11607
_cell_measurement_theta_max      73.8660
_cell_measurement_theta_min      3.5097


_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.025
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_standards_number         0.0
_diffrn_standards_interval_count 0.00
_diffrn_standards_decay_%        90.0


_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  126.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031   38.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -38.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega -121.00  -80.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -96.00   -8.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  126.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   16.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega -124.00  -98.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  121.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   86.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00   96.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  120.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   63.00   90.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   84.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   93.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   67.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 16 omega   99.00  163.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  126.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega   71.00  139.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -77.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00  138.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -61.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  177.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 20 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 23 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 24 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega   77.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   61.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 28 omega   74.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   77.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 29 omega   73.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   27.0000   24.0000 105

#__ type_ start__ end____ width___ exp.time_
 30 omega   24.00  109.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000   30.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1409329000
_diffrn_orient_matrix_UB_12      0.0567463000
_diffrn_orient_matrix_UB_13      0.0233011000
_diffrn_orient_matrix_UB_21      -0.0558510000
_diffrn_orient_matrix_UB_22      0.1171002000
_diffrn_orient_matrix_UB_23      0.0355345000
_diffrn_orient_matrix_UB_31      -0.0007177000
_diffrn_orient_matrix_UB_32      -0.0096290000
_diffrn_orient_matrix_UB_33      0.1148240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21382
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.513
_diffrn_reflns_theta_max         74.031
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6238
_reflns_number_gt                5988
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0601P)²+1.0751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6238
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.60956(3) 0.45624(2) 0.15941(2) 0.01603(9) Uani 1 1 d . . . . .
O1 O 0.77741(14) 0.44285(13) 0.24069(12) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.54384(17) 0.57773(15) 0.29722(14) 0.0174(4) Uani 1 1 d . . . . .
C1 C 0.9965(2) 0.48254(18) 0.30961(16) 0.0176(4) Uani 1 1 d . . . . .
Fe2 Fe 1.11960(3) 0.35855(3) 0.25282(2) 0.01509(10) Uani 1 1 d . . . . .
O2 O 0.90010(15) 0.57708(13) 0.19401(13) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.67104(18) 0.33960(16) 0.01432(14) 0.0197(4) Uani 1 1 d . . . . .
C2 C 1.1288(2) 0.53084(18) 0.31449(17) 0.0191(4) Uani 1 1 d . . . . .
H2 H 1.157518 0.584544 0.280745 0.023 Uiso 1 1 calc R U . . .
C10 C 1.0302(2) 0.25346(18) 0.11520(17) 0.0200(4) Uani 1 1 d . . . . .
H10 H 0.942510 0.251463 0.091497 0.024 Uiso 1 1 calc R U . . .
O4 O 1.40267(15) 0.42960(13) 0.09693(11) 0.0185(3) Uani 1 1 d . . . . .
C18 C 0.4045(2) 0.82883(19) 0.55548(18) 0.0214(5) Uani 1 1 d . . . . .
H18 H 0.377314 0.893284 0.538969 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4684(2) 0.65873(19) 0.28201(18) 0.0215(5) Uani 1 1 d . . . . .
H17 H 0.445774 0.659771 0.212690 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4232(2) 0.7402(2) 0.36423(18) 0.0225(5) Uani 1 1 d . . . . .
H16 H 0.372095 0.795089 0.349615 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3957(2) 0.82451(19) 0.65546(18) 0.0221(5) Uani 1 1 d . . . . .
H19 H 0.425274 0.761487 0.673312 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0817(2) 0.18770(18) 0.17954(18) 0.0207(4) Uani 1 1 d . . . . .
H9 H 1.033540 0.135174 0.204980 0.025 Uiso 1 1 calc R U . . .
C8 C 1.2199(2) 0.21590(18) 0.19851(17) 0.0189(4) Uani 1 1 d . . . . .
H8 H 1.277555 0.185330 0.238522 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3424(2) 0.91260(19) 0.73950(18) 0.0218(5) Uani 1 1 d . . . . .
C34 C 0.9839(3) -0.0727(2) -0.3987(2) 0.0267(5) Uani 1 1 d . . . . .
H34 H 1.039086 -0.032411 -0.340656 0.032 Uiso 1 1 calc R U . . .
C7 C 1.2540(2) 0.29948(17) 0.14506(16) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.4534(2) 0.74088(19) 0.46911(18) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.9954(2) 0.40492(19) 0.37345(17) 0.0196(4) Uani 1 1 d . . . . .
H5 H 0.922258 0.361975 0.384866 0.024 Uiso 1 1 calc R U . . .
O5 O 0.66565(15) 0.59633(13) 0.10732(12) 0.0189(3) Uani 1 1 d . . . . .
H5A H 0.749368 0.613102 0.120171 0.028 Uiso 1 1 d R U . . .
H5B H 0.624951 0.654318 0.139643 0.028 Uiso 1 1 d R U . . .
C26 C 0.7864(2) 0.3651(2) -0.02393(18) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.829787 0.435726 0.007483 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1264(2) 0.4051(2) 0.41651(17) 0.0213(5) Uani 1 1 d . . . . .
H4 H 1.153733 0.362097 0.460961 0.026 Uiso 1 1 calc R U . . .
C11 C 1.1355(2) 0.32285(18) 0.09318(16) 0.0181(4) Uani 1 1 d . . . . .
H11 H 1.129070 0.374029 0.052636 0.022 Uiso 1 1 calc R U . . .
C28 C 0.7817(3) 0.1869(2) -0.15528(19) 0.0265(5) Uani 1 1 d . . . . .
C12 C 1.3855(2) 0.35568(18) 0.14794(16) 0.0169(4) Uani 1 1 d . . . . .
C37 C 0.8208(3) -0.1920(2) -0.5740(2) 0.0279(5) Uani 1 1 d . . . . .
H37 H 0.765982 -0.231208 -0.632775 0.034 Uiso 1 1 calc R U . . .
C3 C 1.2080(2) 0.48234(19) 0.37978(17) 0.0208(4) Uani 1 1 d . . . . .
H3 H 1.298041 0.498326 0.395865 0.025 Uiso 1 1 calc R U . . .
O3 O 1.48123(15) 0.33014(13) 0.19943(12) 0.0198(3) Uani 1 1 d . . . . .
C13 C 0.5741(2) 0.57735(18) 0.39828(17) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.626139 0.521859 0.410266 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5312(2) 0.65594(19) 0.48553(17) 0.0195(4) Uani 1 1 d . . . . .
H14 H 0.553745 0.652278 0.554085 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8493(3) -0.05691(19) -0.40057(19) 0.0250(5) Uani 1 1 d . . . . .
C25 C 0.3382(3) 1.0244(2) 0.7360(2) 0.0324(6) Uani 1 1 d . . . . .
H25 H 0.372484 1.046199 0.679424 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2322(3) 1.0732(2) 0.9005(2) 0.0307(6) Uani 1 1 d . . . . .
H23 H 0.194451 1.126129 0.953569 0.037 Uiso 1 1 calc R U . . .
C35 C 1.0355(2) -0.1489(2) -0.4839(2) 0.0271(5) Uani 1 1 d . . . . .
H35 H 1.124802 -0.160162 -0.481838 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8438(2) 0.2925(2) -0.10694(19) 0.0255(5) Uani 1 1 d . . . . .
H27 H 0.923373 0.314603 -0.129904 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2374(3) 0.9628(2) 0.9055(2) 0.0327(6) Uani 1 1 d . . . . .
H22 H 0.203503 0.941493 0.962508 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2926(3) 0.8834(2) 0.8263(2) 0.0301(5) Uani 1 1 d . . . . .
H21 H 0.296331 0.809630 0.831174 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6606(3) 0.1603(2) -0.11834(19) 0.0284(5) Uani 1 1 d . . . . .
H29 H 0.614537 0.090719 -0.149627 0.034 Uiso 1 1 calc R U . . .
C36 C 0.9539(3) -0.20806(19) -0.57169(19) 0.0270(5) Uani 1 1 d . . . . .
H36 H 0.988703 -0.258211 -0.628691 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6092(2) 0.2385(2) -0.03437(19) 0.0257(5) Uani 1 1 d . . . . .
H30 H 0.528390 0.219466 -0.011246 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2835(3) 1.1040(2) 0.8160(2) 0.0384(7) Uani 1 1 d . . . . .
H24 H 0.281535 1.178432 0.812523 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7692(3) -0.1178(2) -0.4890(2) 0.0275(5) Uani 1 1 d . . . . .
H38 H 0.679458 -0.108310 -0.490879 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8838(2) 0.50329(18) 0.24297(16) 0.0168(4) Uani 1 1 d . . . . .
C32 C 0.7853(3) 0.0208(2) -0.3142(2) 0.0274(5) Uani 1 1 d . . . . .
H32 H 0.695264 0.007227 -0.310203 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8460(3) 0.1088(2) -0.24156(19) 0.0269(5) Uani 1 1 d . . . . .
H31 H 0.936037 0.122229 -0.245330 0.032 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
Zn1 O1 2.0120(15) . y
Zn1 O5 2.0781(15) . y
Zn1 O3 2.1589(16) 1_455 ?
Zn1 N1 2.1707(18) . y
Zn1 N2 2.1921(18) . y
Zn1 O4 2.2007(15) 1_455 y
Zn1 C12 2.512(2) 1_455 ?
O1 C6 1.273(3) . y
N1 C17 1.344(3) . ?
N1 C13 1.346(3) . ?
C1 C5 1.429(3) . ?
C1 C2 1.434(3) . ?
C1 C6 1.486(3) . ?
C1 Fe2 2.038(2) . ?
Fe2 C11 2.033(2) . ?
Fe2 C7 2.036(2) . ?
Fe2 C2 2.048(2) . ?
Fe2 C10 2.049(2) . ?
Fe2 C5 2.053(2) . ?
Fe2 C3 2.055(2) . ?
Fe2 C8 2.058(2) . ?
Fe2 C4 2.061(2) . ?
Fe2 C9 2.065(2) . ?
O2 C6 1.253(3) . ?
N2 C30 1.339(3) . ?
N2 C26 1.353(3) . ?
C2 C3 1.417(3) . ?
C10 C9 1.420(3) . ?
C10 C11 1.421(3) . ?
O4 C12 1.274(3) . ?
C18 C19 1.332(3) . ?
C18 C15 1.467(3) . ?
C17 C16 1.376(3) . ?
C16 C15 1.391(3) . ?
C19 C20 1.470(3) . ?
C9 C8 1.426(3) . ?
C8 C7 1.427(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.391(3) . ?
C34 C35 1.395(3) . ?
C34 C33 1.398(4) . ?
C7 C11 1.440(3) . ?
C7 C12 1.467(3) . ?
C15 C14 1.403(3) . ?
C5 C4 1.426(3) . ?
C26 C27 1.385(3) . ?
C4 C3 1.421(3) . ?
C28 C27 1.382(4) . ?
C28 C29 1.402(4) . ?
C28 C31 1.479(3) . ?
C12 O3 1.263(3) . ?
C37 C38 1.383(3) . ?
C37 C36 1.384(4) . ?
C13 C14 1.390(3) . ?
C33 C38 1.392(4) . ?
C33 C32 1.476(3) . ?
C25 C24 1.389(4) . ?
C23 C24 1.379(4) . ?
C23 C22 1.381(4) . ?
C35 C36 1.389(4) . ?
C22 C21 1.385(3) . ?
C29 C30 1.397(3) . ?
C32 C31 1.329(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 Zn1 O5 99.60(6) . . y
O1 Zn1 O3 100.52(6) . 1_455 ?
O5 Zn1 O3 158.75(6) . 1_455 ?
O1 Zn1 N1 91.19(6) . . y
O5 Zn1 N1 85.67(6) . . y
O3 Zn1 N1 87.14(6) 1_455 . y
O1 Zn1 N2 91.47(6) . . y
O5 Zn1 N2 91.74(7) . . y
O3 Zn1 N2 94.52(7) 1_455 . y
N1 Zn1 N2 176.56(7) . . y
O1 Zn1 O4 161.09(6) . 1_455 ?
O5 Zn1 O4 99.00(6) . 1_455 ?
O3 Zn1 O4 60.62(6) 1_455 1_455 ?
N1 Zn1 O4 86.83(6) . 1_455 ?
N2 Zn1 O4 91.36(6) . 1_455 ?
O1 Zn1 C12 130.63(7) . 1_455 ?
O5 Zn1 C12 129.09(7) . 1_455 ?
O3 Zn1 C12 30.17(6) 1_455 1_455 ?
N1 Zn1 C12 85.59(7) . 1_455 ?
N2 Zn1 C12 94.32(7) . 1_455 ?
O4 Zn1 C12 30.47(6) 1_455 1_455 ?
C6 O1 Zn1 124.03(14) . . y
C17 N1 C13 117.29(19) . . ?
C17 N1 Zn1 118.77(14) . . ?
C13 N1 Zn1 123.94(15) . . ?
C5 C1 C2 107.75(19) . . ?
C5 C1 C6 126.5(2) . . ?
C2 C1 C6 125.6(2) . . ?
C5 C1 Fe2 70.11(12) . . ?
C2 C1 Fe2 69.84(12) . . ?
C6 C1 Fe2 121.94(14) . . ?
C11 Fe2 C7 41.45(8) . . ?
C11 Fe2 C1 113.53(9) . . ?
C7 Fe2 C1 146.46(9) . . ?
C11 Fe2 C2 108.54(9) . . ?
C7 Fe2 C2 115.50(9) . . ?
C1 Fe2 C2 41.08(8) . . ?
C11 Fe2 C10 40.75(9) . . ?
C7 Fe2 C10 68.83(9) . . ?
C1 Fe2 C10 107.44(9) . . ?
C2 Fe2 C10 131.89(9) . . ?
C11 Fe2 C5 145.14(9) . . ?
C7 Fe2 C5 172.17(9) . . ?
C1 Fe2 C5 40.89(9) . . ?
C2 Fe2 C5 68.65(9) . . ?
C10 Fe2 C5 113.91(9) . . ?
C11 Fe2 C3 133.10(9) . . ?
C7 Fe2 C3 110.13(9) . . ?
C1 Fe2 C3 68.55(9) . . ?
C2 Fe2 C3 40.40(9) . . ?
C10 Fe2 C3 171.62(9) . . ?
C5 Fe2 C3 68.29(9) . . ?
C11 Fe2 C8 69.04(9) . . ?
C7 Fe2 C8 40.81(9) . . ?
C1 Fe2 C8 170.90(9) . . ?
C2 Fe2 C8 147.58(9) . . ?
C10 Fe2 C8 68.39(9) . . ?
C5 Fe2 C8 132.33(9) . . ?
C3 Fe2 C8 116.65(9) . . ?
C11 Fe2 C4 172.86(9) . . ?
C7 Fe2 C4 133.43(9) . . ?
C1 Fe2 C4 68.46(9) . . ?
C2 Fe2 C4 68.11(9) . . ?
C10 Fe2 C4 146.12(9) . . ?
C5 Fe2 C4 40.55(9) . . ?
C3 Fe2 C4 40.39(9) . . ?
C8 Fe2 C4 110.13(9) . . ?
C11 Fe2 C9 68.43(9) . . ?
C7 Fe2 C9 68.37(9) . . ?
C1 Fe2 C9 131.30(9) . . ?
C2 Fe2 C9 170.90(9) . . ?
C10 Fe2 C9 40.39(9) . . ?
C5 Fe2 C9 108.58(9) . . ?
C3 Fe2 C9 147.67(9) . . ?
C8 Fe2 C9 40.46(9) . . ?
C4 Fe2 C9 115.87(9) . . ?
C30 N2 C26 116.5(2) . . ?
C30 N2 Zn1 124.64(16) . . ?
C26 N2 Zn1 118.49(15) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe2 70.08(13) . . ?
C1 C2 Fe2 69.08(12) . . ?
C9 C10 C11 108.40(19) . . ?
C9 C10 Fe2 70.42(13) . . ?
C11 C10 Fe2 69.05(12) . . ?
C12 O4 Zn1 88.41(12) . 1_655 ?
C19 C18 C15 125.8(2) . . ?
N1 C17 C16 123.1(2) . . ?
C17 C16 C15 120.3(2) . . ?
C18 C19 C20 124.4(2) . . ?
C10 C9 C8 108.4(2) . . ?
C10 C9 Fe2 69.19(12) . . ?
C8 C9 Fe2 69.50(12) . . ?
C9 C8 C7 107.73(19) . . ?
C9 C8 Fe2 70.04(12) . . ?
C7 C8 Fe2 68.76(12) . . ?
C21 C20 C25 118.0(2) . . ?
C21 C20 C19 119.0(2) . . ?
C25 C20 C19 123.0(2) . . ?
C35 C34 C33 120.1(2) . . ?
C8 C7 C11 107.92(19) . . ?
C8 C7 C12 125.6(2) . . ?
C11 C7 C12 126.4(2) . . ?
C8 C7 Fe2 70.43(12) . . ?
C11 C7 Fe2 69.20(12) . . ?
C12 C7 Fe2 123.40(14) . . ?
C16 C15 C14 116.9(2) . . ?
C16 C15 C18 119.4(2) . . ?
C14 C15 C18 123.7(2) . . ?
C4 C5 C1 107.75(19) . . ?
C4 C5 Fe2 70.03(12) . . ?
C1 C5 Fe2 69.00(12) . . ?
N2 C26 C27 124.1(2) . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 Fe2 69.60(12) . . ?
C5 C4 Fe2 69.42(12) . . ?
C10 C11 C7 107.56(19) . . ?
C10 C11 Fe2 70.20(12) . . ?
C7 C11 Fe2 69.35(12) . . ?
C27 C28 C29 117.3(2) . . ?
C27 C28 C31 118.9(2) . . ?
C29 C28 C31 123.8(2) . . ?
O3 C12 O4 120.28(19) . . ?
O3 C12 C7 120.35(19) . . ?
O4 C12 C7 119.36(19) . . ?
O3 C12 Zn1 59.24(11) . 1_655 ?
O4 C12 Zn1 61.12(11) . 1_655 ?
C7 C12 Zn1 177.96(15) . 1_655 ?
C38 C37 C36 120.0(2) . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 Fe2 69.52(12) . . ?
C4 C3 Fe2 70.01(13) . . ?
C12 O3 Zn1 90.59(13) . 1_655 ?
N1 C13 C14 123.1(2) . . ?
C13 C14 C15 119.3(2) . . ?
C38 C33 C34 118.6(2) . . ?
C38 C33 C32 117.2(2) . . ?
C34 C33 C32 124.2(2) . . ?
C24 C25 C20 120.9(2) . . ?
C24 C23 C22 119.3(2) . . ?
C36 C35 C34 120.3(2) . . ?
C28 C27 C26 119.3(2) . . ?
C23 C22 C21 120.5(2) . . ?
C22 C21 C20 120.9(2) . . ?
C30 C29 C28 119.8(2) . . ?
C37 C36 C35 119.7(2) . . ?
N2 C30 C29 122.9(2) . . ?
C23 C24 C25 120.3(2) . . ?
C37 C38 C33 121.2(2) . . ?
O2 C6 O1 125.5(2) . . ?
O2 C6 C1 118.51(19) . . ?
O1 C6 C1 116.03(19) . . ?
C31 C32 C33 125.2(2) . . ?
C32 C31 C28 125.2(2) . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.075


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
####################################################################### 
# 
# 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_compound_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1939228'
loop_
_audit_author_name
_audit_author_address
'Edward E. Avila'
;Universidad YachayTech
Ecuador
;
# Added during the CSD deposition process: Saturday 06 July 2019 04:13 PM
# end Validation Reply Form


#Added by publCIF (s\'ab. 6. jul. 09:35:48 2019)


_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_compound_3_sq       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.864 Why?
RESPONSE: Because, the low completeness ratio is due to the experimental setup whereby by the equipment has a \c circle and an added area detector (four-circle diffractometer modified with a CCD). This precludes the collection of some regions of reciprocal lattice space and lowers the completeness. In order to compensate, additional redundant data were measure.
;
_vrf_PLAT420_compound_3_sq       
;
PROBLEM: D-H Without Acceptor       Ow1      --Hw1A     .     Please Check
RESPONSE: This molecule is isolated from the rest of the residue of the polymer chain.
;
_publcif_datablock.id            {7dedcea5-1070-4b48-9852-0b3a598955b3}




_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 Co Fe N2 O6'
_chemical_formula_weight         551.23

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'
Co Co 0.3494 0.9721 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

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

_cell_length_a                   23.977(11)
_cell_length_b                   12.069(5)
_cell_length_c                   8.344(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2414.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    756
_cell_measurement_theta_min      3.2683
_cell_measurement_theta_max      23.8827

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'Jacoson, R. (1998), Private Communication'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Rigaku AFC7 Mercury, Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306

_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: 0.0000 - 360.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 17
	           Slice: -24.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 20
	           Slice: -30.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 20
	           Slice: -30.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 46.2985
	          2theta: -10.1082
scan:
	Number of images: 20
	           Slice: -30.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 100.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 46.2985
	          2theta: -10.1082

;
_diffrn_measurement_device_details 
;
AFC7: Eulerian 3-circle
;
_diffrn_orient_matrix_UB_11      0.1736
_diffrn_orient_matrix_UB_12      0.0051
_diffrn_orient_matrix_UB_13      -0.0315
_diffrn_orient_matrix_UB_21      -0.0070
_diffrn_orient_matrix_UB_22      0.0069
_diffrn_orient_matrix_UB_23      -0.0377
_diffrn_orient_matrix_UB_31      0.0087
_diffrn_orient_matrix_UB_32      0.0687
_diffrn_orient_matrix_UB_33      0.0109
_diffrn_orient_matrix_type       d*Trek
_diffrn_reflns_number            17225
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.699
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measured_fraction_theta_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_point_group_measured_fraction_full 0.864
_reflns_number_total             1964
_reflns_number_gt                1449
_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.
;
_exptl_special_details           
;
Squeeze method was considered in the crystalline structure refinement.
 Total Potential Solvent Area Vol. Vol. 68.8 Ang3, per Unit Cell Vol.
 2414.6 Ang3 [ 2.8%, space fill].
 This solvent area volumen represents one molecule of H2O.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003) & publCIF (Westrip, 2010)'

_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)+(0.0135P)²+7.5327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1964
_refine_ls_number_parameters     159
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1042
_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
Co1 Co 0.58757(4) 0.250000 0.750000 0.0413(3) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 0.000000 0.52306(13) 0.0360(3) Uani 1 2 d S T P . .
O1 O 0.61319(16) 0.1521(3) 0.5510(5) 0.0535(11) Uani 1 1 d . . . . .
O2 O 0.63522(16) 0.1021(3) 0.7946(5) 0.0562(12) Uani 1 1 d . . . . .
N1 N 0.51962(18) 0.3014(4) 0.6128(6) 0.0428(12) Uani 1 1 d . . . . .
C1 C 0.6676(2) -0.0118(5) 0.5790(6) 0.0402(14) Uani 1 1 d . . . . .
C2 C 0.6754(2) -0.0326(5) 0.4122(7) 0.0454(16) Uani 1 1 d . . . . .
H2 H 0.658904 0.009542 0.323597 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7114(2) -0.1265(5) 0.3979(8) 0.0521(17) Uani 1 1 d . . . . .
H3 H 0.724575 -0.159791 0.297713 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7255(2) -0.1613(5) 0.5547(9) 0.0563(18) Uani 1 1 d . . . . .
H4 H 0.750375 -0.223175 0.581023 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6992(2) -0.0909(5) 0.6678(7) 0.0477(16) Uani 1 1 d . . . . .
H5 H 0.701504 -0.096670 0.784763 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6376(2) 0.0850(5) 0.6448(8) 0.0451(15) Uani 1 1 d . . . . .
C7 C 0.4686(2) 0.2772(5) 0.6708(7) 0.0452(15) Uani 1 1 d . . . . .
C8 C 0.4216(2) 0.3019(5) 0.5797(9) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.386241 0.284403 0.618085 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4274(3) 0.3522(6) 0.4330(9) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.395802 0.371315 0.374783 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4796(3) 0.3749(5) 0.3705(7) 0.0477(16) Uani 1 1 d . . . . .
C11 C 0.5243(2) 0.3478(5) 0.4691(8) 0.0476(16) Uani 1 1 d . . . . .
H11 H 0.560016 0.363125 0.431739 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4884(3) 0.4268(5) 0.2077(8) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.527593 0.429172 0.184191 0.101 Uiso 1 1 calc R U . . .
H12B H 0.473670 0.500796 0.207755 0.101 Uiso 1 1 calc R U . . .
H12C H 0.469618 0.383568 0.127682 0.101 Uiso 1 1 calc R U . . .
OW1 O 0.2922(3) 0.5803(7) 0.5511(8) 0.142(3) Uani 1 1 d DG . . . .
HW1A H 0.308929 0.520693 0.576244 0.213 Uiso 1 1 d DG U . . .
HW1B H 0.309125 0.611041 0.473320 0.213 Uiso 1 1 d DG U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.086(4) . y
Co1 N1 2.086(4) 6_567 ?
Co1 O1 2.129(4) . y
Co1 O1 2.129(4) 6_567 ?
Co1 O2 2.152(4) . y
Co1 O2 2.152(4) 6_567 ?
Co1 C6 2.485(6) 6_567 ?
Co1 C6 2.485(6) . ?
Fe1 C1 2.035(5) . ?
Fe1 C1 2.035(5) 4_655 ?
Fe1 C5 2.036(5) . ?
Fe1 C5 2.036(5) 4_655 ?
Fe1 C4 2.050(6) . ?
Fe1 C4 2.050(6) 4_655 ?
Fe1 C2 2.052(5) 4_655 ?
Fe1 C2 2.052(5) . ?
Fe1 C3 2.067(6) . ?
Fe1 C3 2.067(6) 4_655 ?
O1 C6 1.270(6) . y
O2 C6 1.269(7) . y
N1 C11 1.328(7) . ?
N1 C7 1.347(6) . ?
C1 C2 1.426(7) . ?
C1 C5 1.427(7) . ?
C1 C6 1.478(7) . ?
C2 C3 1.430(8) . ?
C3 C4 1.415(8) . ?
C4 C5 1.418(8) . ?
C7 C8 1.393(8) . ?
C7 C7 1.476(12) 6_567 ?
C8 C9 1.373(9) . ?
C9 C10 1.382(8) . ?
C10 C11 1.392(8) . ?
C10 C12 1.511(8) . ?

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 Co1 N1 77.3(3) . 6_567 y
N1 Co1 O1 87.85(16) . . y
N1 Co1 O1 119.23(17) 6_567 . y
N1 Co1 O1 119.23(17) . 6_567 ?
N1 Co1 O1 87.85(16) 6_567 6_567 ?
O1 Co1 O1 146.4(2) . 6_567 ?
N1 Co1 O2 139.18(17) . . y
N1 Co1 O2 94.18(17) 6_567 . ?
O1 Co1 O2 61.40(15) . . y
O1 Co1 O2 99.91(16) 6_567 . ?
N1 Co1 O2 94.18(17) . 6_567 ?
N1 Co1 O2 139.18(17) 6_567 6_567 ?
O1 Co1 O2 99.91(16) . 6_567 ?
O1 Co1 O2 61.40(15) 6_567 6_567 ?
O2 Co1 O2 115.8(2) . 6_567 ?
N1 Co1 C6 109.42(18) . 6_567 ?
N1 Co1 C6 114.96(19) 6_567 6_567 ?
O1 Co1 C6 125.52(18) . 6_567 ?
O1 Co1 C6 30.71(17) 6_567 6_567 ?
O2 Co1 C6 110.31(16) . 6_567 ?
O2 Co1 C6 30.69(16) 6_567 6_567 ?
N1 Co1 C6 114.96(19) . . ?
N1 Co1 C6 109.42(18) 6_567 . ?
O1 Co1 C6 30.72(16) . . y
O1 Co1 C6 125.52(18) 6_567 . ?
O2 Co1 C6 30.69(16) . . ?
O2 Co1 C6 110.30(16) 6_567 . ?
C6 Co1 C6 122.2(3) 6_567 . ?
C1 Fe1 C1 153.5(3) . 4_655 ?
C1 Fe1 C5 41.0(2) . . ?
C1 Fe1 C5 118.9(2) 4_655 . ?
C1 Fe1 C5 118.9(2) . 4_655 ?
C1 Fe1 C5 41.0(2) 4_655 4_655 ?
C5 Fe1 C5 107.3(3) . 4_655 ?
C1 Fe1 C4 68.1(2) . . ?
C1 Fe1 C4 108.3(2) 4_655 . ?
C5 Fe1 C4 40.6(2) . . ?
C5 Fe1 C4 127.3(3) 4_655 . ?
C1 Fe1 C4 108.3(2) . 4_655 ?
C1 Fe1 C4 68.1(2) 4_655 4_655 ?
C5 Fe1 C4 127.3(3) . 4_655 ?
C5 Fe1 C4 40.6(2) 4_655 4_655 ?
C4 Fe1 C4 165.2(4) . 4_655 ?
C1 Fe1 C2 164.4(2) . 4_655 ?
C1 Fe1 C2 40.8(2) 4_655 4_655 ?
C5 Fe1 C2 153.1(2) . 4_655 ?
C5 Fe1 C2 69.1(2) 4_655 4_655 ?
C4 Fe1 C2 119.3(2) . 4_655 ?
C4 Fe1 C2 68.1(2) 4_655 4_655 ?
C1 Fe1 C2 40.8(2) . . ?
C1 Fe1 C2 164.4(2) 4_655 . ?
C5 Fe1 C2 69.1(2) . . ?
C5 Fe1 C2 153.1(2) 4_655 . ?
C4 Fe1 C2 68.1(2) . . ?
C4 Fe1 C2 119.3(2) 4_655 . ?
C2 Fe1 C2 126.4(3) 4_655 . ?
C1 Fe1 C3 68.3(2) . . ?
C1 Fe1 C3 127.0(2) 4_655 . ?
C5 Fe1 C3 68.5(2) . . ?
C5 Fe1 C3 164.8(3) 4_655 . ?
C4 Fe1 C3 40.2(2) . . ?
C4 Fe1 C3 153.4(3) 4_655 . ?
C2 Fe1 C3 107.7(2) 4_655 . ?
C2 Fe1 C3 40.6(2) . . ?
C1 Fe1 C3 127.0(2) . 4_655 ?
C1 Fe1 C3 68.3(2) 4_655 4_655 ?
C5 Fe1 C3 164.8(3) . 4_655 ?
C5 Fe1 C3 68.5(2) 4_655 4_655 ?
C4 Fe1 C3 153.4(3) . 4_655 ?
C4 Fe1 C3 40.2(2) 4_655 4_655 ?
C2 Fe1 C3 40.6(2) 4_655 4_655 ?
C2 Fe1 C3 107.7(2) . 4_655 ?
C3 Fe1 C3 119.3(4) . 4_655 ?
C6 O1 Co1 90.4(4) . . ?
C6 O2 Co1 89.4(3) . . ?
C11 N1 C7 119.5(5) . . ?
C11 N1 Co1 123.7(4) . . ?
C7 N1 Co1 116.6(4) . . ?
C2 C1 C5 108.7(5) . . ?
C2 C1 C6 124.4(5) . . ?
C5 C1 C6 126.5(5) . . ?
C2 C1 Fe1 70.2(3) . . ?
C5 C1 Fe1 69.5(3) . . ?
C6 C1 Fe1 120.1(4) . . ?
C1 C2 C3 107.4(5) . . ?
C1 C2 Fe1 68.9(3) . . ?
C3 C2 Fe1 70.2(3) . . ?
C4 C3 C2 107.6(5) . . ?
C4 C3 Fe1 69.3(3) . . ?
C2 C3 Fe1 69.1(3) . . ?
C3 C4 C5 109.3(5) . . ?
C3 C4 Fe1 70.5(4) . . ?
C5 C4 Fe1 69.2(3) . . ?
C4 C5 C1 107.0(5) . . ?
C4 C5 Fe1 70.2(3) . . ?
C1 C5 Fe1 69.4(3) . . ?
O2 C6 O1 118.8(5) . . ?
O2 C6 C1 121.2(6) . . ?
O1 C6 C1 120.0(6) . . ?
O2 C6 Co1 60.0(3) . . ?
O1 C6 Co1 58.9(3) . . ?
C1 C6 Co1 178.8(5) . . ?
N1 C7 C8 119.5(6) . . ?
N1 C7 C7 114.7(3) . 6_567 ?
C8 C7 C7 125.7(4) . 6_567 ?
C9 C8 C7 119.9(6) . . ?
C8 C9 C10 121.1(6) . . ?
C9 C10 C11 115.3(6) . . ?
C9 C10 C12 123.3(6) . . ?
C11 C10 C12 121.4(6) . . ?
N1 C11 C10 124.6(6) . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.077



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1939230'
loop_
_audit_author_name
_audit_author_address
'Edward E. Avila'
;Universidad YachayTech
Ecuador
;
#Added by publCIF



_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Compound_5          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.884 Why?
RESPONSE: Because, the low completeness ratio is due to the experimental setup whereby by the equipment has a \c circle and an added area detector (four-circle diffractometer modified with a CCD). This precludes the collection of some regions of reciprocal lattice space and lowers the completeness. In order to compensate, additional redundant data were measured.
;
_publcif_datablock.id            {c98fdf40-6621-4b34-b102-e4917d18db88}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 Co Fe N2 O5'
_chemical_formula_weight         711.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
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'

_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                   10.241(6)
_cell_length_b                   12.460(9)
_cell_length_c                   13.234(9)
_cell_angle_alpha                106.27(3)
_cell_angle_beta                 91.968(17)
_cell_angle_gamma                93.26(2)
_cell_volume                     1616.2(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    756
_cell_measurement_theta_min      3.2683
_cell_measurement_theta_max      23.8827

_exptl_crystal_description       block
_exptl_crystal_colour            'dark wine'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             734
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.010
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'Jacoson, R. (1998), Private Communication'
_exptl_absorpt_special_details   none
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Rigaku AFC7 Mercury'
_diffrn_measurement_device       
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306

_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
Number of images: 180
           Slice: 0.0000 - 360.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Phi
           Omega: 0.0000
             Chi: 0.0000
             Phi: 0.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 17
           Slice: -24.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 0.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 90.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 180.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 270.0000
             XTD: 46.2985
          2theta: -10.1082

;
_diffrn_measurement_device_details 
;
AFC7: Eulerian 3-circle
;
_diffrn_orient_matrix_UB_11      0.1736
_diffrn_orient_matrix_UB_12      0.0051
_diffrn_orient_matrix_UB_13      -0.0315
_diffrn_orient_matrix_UB_21      -0.0070
_diffrn_orient_matrix_UB_22      0.0069
_diffrn_orient_matrix_UB_23      -0.0377
_diffrn_orient_matrix_UB_31      0.0087
_diffrn_orient_matrix_UB_32      0.0687
_diffrn_orient_matrix_UB_33      0.0109
_diffrn_orient_matrix_type       d*Trek

_diffrn_reflns_number            16238
_diffrn_reflns_av_unetI/netI     0.2315
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         26.575
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measured_fraction_theta_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.769
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_point_group_measured_fraction_full 0.884
_reflns_number_total             5193
_reflns_number_gt                2325
_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       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+4.0625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5193
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2261
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60397(12) 0.45593(10) 0.15796(9) 0.0440(4) Uani 1 1 d . . . . .
Fe2 Fe 1.11478(13) 0.36089(11) 0.25059(10) 0.0456(4) Uani 1 1 d . . . . .
N1 N 0.5433(7) 0.5762(6) 0.2983(6) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.6646(8) 0.3388(7) 0.0135(6) 0.051(2) Uani 1 1 d . . . . .
O1 O 0.7735(6) 0.4466(5) 0.2363(4) 0.0471(17) Uani 1 1 d . . . . .
O2 O 0.8975(6) 0.5785(6) 0.1907(5) 0.059(2) Uani 1 1 d . . . . .
O3 O 1.4785(6) 0.3337(5) 0.2032(5) 0.0472(17) Uani 1 1 d . . . . .
O4 O 1.4030(6) 0.4282(5) 0.0981(5) 0.0457(17) Uani 1 1 d . . . . .
C1 C 0.9924(10) 0.4848(9) 0.3051(8) 0.050(3) Uani 1 1 d . . . . .
C2 C 1.1203(11) 0.5305(8) 0.3093(7) 0.049(3) Uani 1 1 d . . . . .
H2 H 1.150431 0.581636 0.274514 0.059 Uiso 1 1 calc R U . . .
C3 C 1.1962(10) 0.4848(9) 0.3764(8) 0.055(3) Uani 1 1 d . . . . .
H3 H 1.285068 0.501545 0.394361 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1142(12) 0.4097(9) 0.4112(7) 0.058(3) Uani 1 1 d . . . . .
H4 H 1.139816 0.367778 0.455654 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9872(10) 0.4087(9) 0.3676(8) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.913596 0.366358 0.377633 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8792(11) 0.5047(9) 0.2396(8) 0.051(3) Uani 1 1 d . . . . .
C7 C 1.2516(9) 0.3014(8) 0.1466(7) 0.040(2) Uani 1 1 d . . . . .
C8 C 1.2170(10) 0.2207(8) 0.2002(7) 0.049(3) Uani 1 1 d . . . . .
H8 H 1.273744 0.192263 0.241090 0.059 Uiso 1 1 calc R U . . .
C9 C 1.0822(11) 0.1914(8) 0.1808(8) 0.055(3) Uani 1 1 d . . . . .
H9 H 1.034064 0.140162 0.206621 0.065 Uiso 1 1 calc R U . . .
C10 C 1.0317(10) 0.2539(8) 0.1145(7) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.945175 0.250529 0.089580 0.061 Uiso 1 1 calc R U . . .
C11 C 1.1387(10) 0.3228(7) 0.0933(6) 0.042(3) Uani 1 1 d . . . . .
H11 H 1.134360 0.372180 0.052235 0.050 Uiso 1 1 calc R U . . .
C12 C 1.3851(10) 0.3566(8) 0.1508(7) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.5754(9) 0.5747(8) 0.3966(8) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.629431 0.520785 0.406844 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5299(10) 0.6523(8) 0.4849(8) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.550567 0.648066 0.552590 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4544(10) 0.7345(8) 0.4697(8) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.4258(10) 0.7363(8) 0.3696(9) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.375368 0.791402 0.357124 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4711(10) 0.6570(8) 0.2868(7) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.450021 0.660170 0.218793 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4035(11) 0.8250(10) 0.5571(9) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.371920 0.886343 0.539522 0.093 Uiso 1 1 calc R U . . .
C19 C 0.4001(12) 0.8250(10) 0.6507(9) 0.085(4) Uani 1 1 d . . . . .
H19 H 0.433909 0.765439 0.669992 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3436(7) 0.9172(7) 0.7354(6) 0.067(3) Uani 1 1 d G . . . .
C21 C 0.3087(9) 0.8869(5) 0.8247(7) 0.105(5) Uani 1 1 d G . . . .
H21 H 0.320766 0.814941 0.829095 0.125 Uiso 1 1 calc R U . . .
C22 C 0.2557(8) 0.9643(8) 0.9075(5) 0.110(5) Uani 1 1 d G . . . .
H22 H 0.232274 0.944005 0.967261 0.131 Uiso 1 1 calc R U . . .
C23 C 0.2376(8) 1.0719(7) 0.9009(6) 0.091(4) Uani 1 1 d G . . . .
H23 H 0.202123 1.123624 0.956317 0.109 Uiso 1 1 calc R U . . .
C24 C 0.2725(8) 1.1022(5) 0.8116(8) 0.096(4) Uani 1 1 d G . . . .
H24 H 0.260462 1.174181 0.807207 0.116 Uiso 1 1 calc R U . . .
C25 C 0.3256(8) 1.0249(8) 0.7288(6) 0.094(4) Uani 1 1 d G . . . .
H25 H 0.348954 1.045118 0.669039 0.113 Uiso 1 1 calc R U . . .
C26 C 0.7793(10) 0.3599(9) -0.0238(7) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.825046 0.428263 0.008594 0.071 Uiso 1 1 calc R U . . .
C27 C 0.8352(11) 0.2873(10) -0.1071(8) 0.070(3) Uani 1 1 d . . . . .
H27 H 0.916137 0.306554 -0.129366 0.084 Uiso 1 1 calc R U . . .
C28 C 0.7692(13) 0.1860(10) -0.1565(8) 0.067(4) Uani 1 1 d . . . . .
C29 C 0.6498(13) 0.1608(9) -0.1201(8) 0.074(4) Uani 1 1 d . . . . .
H29 H 0.602852 0.092659 -0.151335 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6006(10) 0.2404(9) -0.0348(8) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.519730 0.223661 -0.010918 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8319(14) 0.1051(11) -0.2441(10) 0.094(4) Uani 1 1 d . . . . .
H31 H 0.921122 0.120107 -0.248869 0.112 Uiso 1 1 calc R U . . .
C32 C 0.7828(15) 0.0224(9) -0.3100(10) 0.092(5) Uani 1 1 d . . . . .
H32 H 0.693913 0.005758 -0.305426 0.110 Uiso 1 1 calc R U . . .
C33 C 0.8490(8) -0.0558(5) -0.3980(5) 0.057(3) Uani 1 1 d G . . . .
C34 C 0.9822(7) -0.0721(5) -0.3983(5) 0.064(3) Uani 1 1 d G . . . .
H34 H 1.037704 -0.031759 -0.341629 0.077 Uiso 1 1 calc R U . . .
C35 C 1.0323(6) -0.1487(6) -0.4832(6) 0.076(4) Uani 1 1 d G . . . .
H35 H 1.121430 -0.159583 -0.483382 0.091 Uiso 1 1 calc R U . . .
C36 C 0.9494(9) -0.2090(5) -0.5678(5) 0.070(4) Uani 1 1 d G . . . .
H36 H 0.982919 -0.260252 -0.624663 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8162(8) -0.1927(6) -0.5676(5) 0.080(4) Uani 1 1 d G . . . .
H37 H 0.760680 -0.233098 -0.624191 0.096 Uiso 1 1 calc R U . . .
C38 C 0.7660(6) -0.1162(6) -0.4826(7) 0.072(3) Uani 1 1 d G . . . .
H38 H 0.676951 -0.105274 -0.482439 0.086 Uiso 1 1 calc R U . . .
O1W O 0.6635(6) 0.5935(4) 0.1066(4) 0.0493(17) Uani 1 1 d . . . . .
H1W H 0.749450 0.595611 0.127992 0.074 Uiso 1 1 d R U . . .
H2W H 0.656861 0.586501 0.045767 0.074 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.017(7) . y
Co1 O1W 2.082(6) . y
Co1 O4 2.153(6) 1_455 y
Co1 O3 2.161(6) 1_455 y
Co1 N1 2.170(7) . y
Co1 N2 2.189(7) . y
Co1 C12 2.483(10) 1_455 ?
Fe2 C7 2.021(8) . ?
Fe2 C11 2.028(8) . ?
Fe2 C1 2.033(9) . ?
Fe2 C2 2.034(9) . ?
Fe2 C10 2.041(9) . ?
Fe2 C4 2.041(10) . ?
Fe2 C3 2.041(9) . ?
Fe2 C5 2.042(9) . ?
Fe2 C8 2.048(8) . ?
Fe2 C9 2.057(10) . ?
N1 C17 1.322(10) . ?
N1 C13 1.335(11) . ?
N2 C26 1.330(11) . ?
N2 C30 1.335(11) . ?
O1 C6 1.260(11) . y
O2 C6 1.274(11) . y
O3 C12 1.255(10) . y
O4 C12 1.286(10) . y
C1 C2 1.391(12) . ?
C1 C5 1.423(13) . ?
C1 C6 1.497(14) . ?
C2 C3 1.415(12) . ?
C3 C4 1.403(13) . ?
C4 C5 1.403(12) . ?
C7 C11 1.410(11) . ?
C7 C8 1.420(12) . ?
C7 C12 1.488(12) . ?
C8 C9 1.404(12) . ?
C9 C10 1.428(12) . ?
C10 C11 1.438(12) . ?
C13 C14 1.405(11) . ?
C14 C15 1.372(13) . ?
C15 C16 1.352(13) . ?
C15 C18 1.503(13) . ?
C16 C17 1.368(12) . ?
C18 C19 1.240(13) . ?
C19 C20 1.520(12) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C26 C27 1.381(12) . ?
C27 C28 1.374(14) . ?
C28 C29 1.382(14) . ?
C28 C31 1.497(14) . ?
C29 C30 1.408(12) . ?
C31 C32 1.217(14) . ?
C32 C33 1.503(12) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag






O1 Co1 O1W 97.0(3) . . y
O1 Co1 O4 162.3(3) . 1_455 ?
O1 Co1 O3 100.8(3) . 1_455 ?
O1 Co1 N1 89.3(3) . . y
O1 Co1 N2 91.7(3) . . y
O1 Co1 C12 131.1(3) . 1_455 ?
O1W Co1 O4 100.4(3) . 1_455 ?
O1W Co1 N1 86.5(3) . . y
O1W Co1 O3 160.6(2) . 1_455 ?
O1W Co1 C12 131.1(3) . 1_455 ?
O1W Co1 N2 91.7(3) . . y
O3 Co1 N2 95.4(3) 1_455 . ?
O4 Co1 O3 61.5(2) 1_455 1_455 ?
O3 Co1 N1 86.1(3) 1_455 . ?
O4 Co1 N1 89.0(3) 1_455 . ?
O4 Co1 N2 90.5(3) 1_455 . ?
N1 Co1 N2 178.1(3) . . y
O4 Co1 C12 31.2(3) 1_455 1_455 ?
O3 Co1 C12 30.3(3) 1_455 1_455 ?
N1 Co1 C12 86.4(3) . 1_455 ?
N2 Co1 C12 94.2(3) . 1_455 ?
C7 Fe2 C11 40.8(3) . . ?
C7 Fe2 C1 146.3(5) . . ?
C11 Fe2 C1 114.3(4) . . ?
C7 Fe2 C2 115.7(4) . . ?
C11 Fe2 C2 108.4(4) . . ?
C1 Fe2 C2 40.0(3) . . ?
C7 Fe2 C10 68.6(4) . . ?
C11 Fe2 C10 41.4(3) . . ?
C1 Fe2 C10 108.6(4) . . ?
C2 Fe2 C10 132.0(4) . . ?
C7 Fe2 C4 133.9(4) . . ?
C11 Fe2 C4 172.6(5) . . ?
C1 Fe2 C4 67.7(4) . . ?
C2 Fe2 C4 68.2(4) . . ?
C10 Fe2 C4 145.7(5) . . ?
C7 Fe2 C3 110.7(4) . . ?
C11 Fe2 C3 133.0(4) . . ?
C1 Fe2 C3 67.4(4) . . ?
C2 Fe2 C3 40.6(3) . . ?
C10 Fe2 C3 172.1(5) . . ?
C4 Fe2 C3 40.2(4) . . ?
C7 Fe2 C5 172.3(5) . . ?
C11 Fe2 C5 145.7(4) . . ?
C1 Fe2 C5 40.9(4) . . ?
C2 Fe2 C5 68.4(4) . . ?
C10 Fe2 C5 114.0(4) . . ?
C4 Fe2 C5 40.2(4) . . ?
C3 Fe2 C5 67.8(4) . . ?
C7 Fe2 C8 40.8(3) . . ?
C11 Fe2 C8 68.8(4) . . ?
C1 Fe2 C8 171.6(5) . . ?
C2 Fe2 C8 147.7(4) . . ?
C10 Fe2 C8 68.2(4) . . ?
C4 Fe2 C8 110.2(4) . . ?
C3 Fe2 C8 116.7(4) . . ?
C5 Fe2 C8 132.4(5) . . ?
C7 Fe2 C9 68.2(4) . . ?
C11 Fe2 C9 69.0(4) . . ?
C1 Fe2 C9 132.7(4) . . ?
C2 Fe2 C9 171.4(4) . . ?
C10 Fe2 C9 40.8(3) . . ?
C4 Fe2 C9 115.3(4) . . ?
C3 Fe2 C9 146.9(5) . . ?
C5 Fe2 C9 108.8(4) . . ?
C8 Fe2 C9 40.0(3) . . ?
C17 N1 C13 117.4(8) . . ?
C17 N1 Co1 118.4(7) . . ?
C13 N1 Co1 124.1(6) . . ?
C26 N2 C30 116.5(9) . . ?
C26 N2 Co1 118.8(7) . . ?
C30 N2 Co1 124.3(7) . . ?
C6 O1 Co1 126.9(7) . . ?
C12 O3 Co1 89.2(6) . 1_655 ?
C12 O4 Co1 88.7(6) . 1_655 ?
C2 C1 C5 109.0(10) . . ?
C2 C1 C6 126.3(12) . . ?
C5 C1 C6 124.5(11) . . ?
C2 C1 Fe2 70.0(5) . . ?
C5 C1 Fe2 69.9(5) . . ?
C6 C1 Fe2 122.7(6) . . ?
C1 C2 C3 107.3(10) . . ?
C1 C2 Fe2 70.0(5) . . ?
C3 C2 Fe2 70.0(5) . . ?
C4 C3 C2 108.3(10) . . ?
C4 C3 Fe2 69.9(6) . . ?
C2 C3 Fe2 69.4(5) . . ?
C3 C4 C5 108.4(10) . . ?
C3 C4 Fe2 69.9(6) . . ?
C5 C4 Fe2 70.0(5) . . ?
C4 C5 C1 106.9(10) . . ?
C4 C5 Fe2 69.8(5) . . ?
C1 C5 Fe2 69.2(5) . . ?
O1 C6 O2 124.9(11) . . ?
O1 C6 C1 117.7(11) . . ?
O2 C6 C1 117.4(11) . . ?
C11 C7 C8 109.0(9) . . ?
C11 C7 C12 126.4(10) . . ?
C8 C7 C12 124.5(9) . . ?
C11 C7 Fe2 69.9(5) . . ?
C8 C7 Fe2 70.6(5) . . ?
C12 C7 Fe2 123.8(6) . . ?
C9 C8 C7 108.1(9) . . ?
C9 C8 Fe2 70.3(5) . . ?
C7 C8 Fe2 68.6(5) . . ?
C8 C9 C10 108.2(10) . . ?
C8 C9 Fe2 69.7(5) . . ?
C10 C9 Fe2 69.0(5) . . ?
C9 C10 C11 107.8(9) . . ?
C9 C10 Fe2 70.2(5) . . ?
C11 C10 Fe2 68.8(5) . . ?
C7 C11 C10 107.0(9) . . ?
C7 C11 Fe2 69.4(5) . . ?
C10 C11 Fe2 69.8(5) . . ?
O3 C12 O4 120.5(9) . . ?
O3 C12 C7 121.3(10) . . ?
O4 C12 C7 118.1(10) . . ?
O3 C12 Co1 60.5(5) . 1_655 ?
O4 C12 Co1 60.1(5) . 1_655 ?
C7 C12 Co1 177.7(8) . 1_655 ?
N1 C13 C14 121.9(9) . . ?
C15 C14 C13 118.9(10) . . ?
C16 C15 C14 118.2(9) . . ?
C16 C15 C18 117.4(11) . . ?
C14 C15 C18 124.3(11) . . ?
C15 C16 C17 120.1(10) . . ?
N1 C17 C16 123.4(10) . . ?
C19 C18 C15 125.6(13) . . ?
C18 C19 C20 123.4(13) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 114.8(8) . . ?
C25 C20 C19 125.2(8) . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?
N2 C26 C27 124.5(10) . . ?
C28 C27 C26 118.8(11) . . ?
C27 C28 C29 118.5(10) . . ?
C27 C28 C31 119.0(12) . . ?
C29 C28 C31 122.5(12) . . ?
C28 C29 C30 118.6(11) . . ?
N2 C30 C29 123.1(10) . . ?
C32 C31 C28 129.2(15) . . ?
C31 C32 C33 127.6(14) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 125.0(8) . . ?
C38 C33 C32 115.0(8) . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.104


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
####################################################################### 
# 
# 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1939233'
loop_
_audit_author_name
_audit_author_address
'Edward E. Avila'
;Universidad YachayTech
Ecuador
;


_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_publcif_datablock.id            {90f6a7f7-15ff-43a2-8cfd-c237460e589c}
# publcif _publ_body_element loop end

_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 H30 Cu Fe N2 O4'
_chemical_formula_sum            'C38 H30 Cu Fe N2 O4'
_chemical_formula_weight         698.03

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      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                   10.7394(4)
_cell_length_b                   12.0118(5)
_cell_length_c                   12.6687(3)
_cell_angle_alpha                77.694(3)
_cell_angle_beta                 78.073(3)
_cell_angle_gamma                79.980(3)
_cell_volume                     1547.73(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39757
_cell_measurement_theta_min      3.6248
_cell_measurement_theta_max      73.7060

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.971
_shelx_estimated_absorpt_T_min   0.436
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_T_min  0.70099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_reflns_number            75556
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.628
_diffrn_reflns_theta_max         67.697
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  126.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031   38.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -38.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega -121.00  -80.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -96.00   -8.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  126.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   16.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega -124.00  -98.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  121.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   86.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00   96.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  120.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   63.00   90.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   84.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   93.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   67.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 16 omega   99.00  163.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  126.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega   71.00  139.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -77.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00  138.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -61.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  177.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 20 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 23 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 24 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega   77.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   61.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 28 omega   74.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   77.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 29 omega   73.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   27.0000   24.0000 105

#__ type_ start__ end____ width___ exp.time_
 30 omega   24.00  109.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000   30.0000 85
;
_diffrn_orient_matrix_UB_11      0.1409329000
_diffrn_orient_matrix_UB_12      0.0567463000
_diffrn_orient_matrix_UB_13      0.0233011000
_diffrn_orient_matrix_UB_21      -0.0558510000
_diffrn_orient_matrix_UB_22      0.1171002000
_diffrn_orient_matrix_UB_23      0.0355345000
_diffrn_orient_matrix_UB_31      -0.0007177000
_diffrn_orient_matrix_UB_32      -0.0096290000
_diffrn_orient_matrix_UB_33      0.1148240000

_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5597
_reflns_number_gt                5385
_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, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;

_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+0.8293P] 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         5597
_refine_ls_number_parameters     453
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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 0.91808(2) 0.87872(2) 0.43591(2) 0.01751(9) Uani 1 1 d . . . . .
O1 O 0.73977(12) 0.84378(12) 0.48136(10) 0.0195(3) Uani 1 1 d . . . . .
Fe1 Fe 0.45644(3) 0.79875(3) 0.36556(2) 0.01679(10) Uani 1 1 d . . . . .
C1 C 0.60220(18) 0.72705(17) 0.45078(15) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.49156(18) 0.77322(18) 0.52093(15) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.488532 0.832017 0.561413 0.024 Uiso 1 1 calc R U . . .
O2 O 0.82457(13) 0.71552(13) 0.37384(12) 0.0255(3) Uani 1 1 d . . . . .
O3 O 1.09416(13) 0.87266(13) 0.35832(11) 0.0230(3) Uani 1 1 d . . . . .
O4 O 0.84880(14) 1.02457(13) 0.53639(12) 0.0259(3) Uani 1 1 d . . . . .
C3 C 0.38696(19) 0.71558(19) 0.51934(16) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.302136 0.728417 0.559160 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4322(2) 0.63541(18) 0.44753(17) 0.0250(4) Uani 1 1 d . . . . .
H4 H 0.382402 0.585574 0.430738 0.030 Uiso 1 1 calc R U . . .
C5 C 0.56489(19) 0.64231(17) 0.40491(17) 0.0225(4) Uani 1 1 d . . . . .
H5 H 0.618756 0.598220 0.354835 0.027 Uiso 1 1 calc R U . . .
C6 C 0.30533(18) 0.91167(17) 0.31809(15) 0.0187(4) Uani 1 1 d . . . . .
C7 C 0.40894(19) 0.97132(17) 0.32050(16) 0.0213(4) Uani 1 1 d . . . . .
H7 H 0.406006 1.027190 0.364242 0.026 Uiso 1 1 calc R U . . .
C8 C 0.51709(19) 0.93156(19) 0.24535(16) 0.0242(4) Uani 1 1 d . . . . .
H8 H 0.599091 0.956826 0.230019 0.029 Uiso 1 1 calc R U . . .
C9 C 0.48186(19) 0.84770(19) 0.19705(16) 0.0245(4) Uani 1 1 d . . . . .
H9 H 0.536207 0.807123 0.144355 0.029 Uiso 1 1 calc R U . . .
C10 C 0.35112(19) 0.83520(18) 0.24141(15) 0.0213(4) Uani 1 1 d . . . . .
H10 H 0.302666 0.785040 0.223418 0.026 Uiso 1 1 calc R U . . .
C11 C 0.73155(18) 0.76362(17) 0.43227(15) 0.0185(4) Uani 1 1 d . . . . .
C12 C 1.17516(18) 0.92190(16) 0.38673(15) 0.0186(4) Uani 1 1 d . . . . .
N1A N 0.9782(5) 0.7603(4) 0.5640(2) 0.0152(8) Uani 0.831(3) 1 d . U P A 1
C13A C 1.0388(4) 0.6578(4) 0.5469(2) 0.0217(7) Uani 0.831(3) 1 d . U P A 1
H13A H 1.050159 0.639863 0.475734 0.026 Uiso 0.831(3) 1 calc R U P A 1
C14A C 1.0862(3) 0.5758(3) 0.6297(3) 0.0237(7) Uani 0.831(3) 1 d . U P A 1
H14A H 1.129351 0.503245 0.614792 0.028 Uiso 0.831(3) 1 calc R U P A 1
C15A C 1.0700(3) 0.6007(3) 0.7346(2) 0.0223(6) Uani 0.831(3) 1 d . U P A 1
C16A C 1.0068(3) 0.7093(3) 0.7494(3) 0.0273(7) Uani 0.831(3) 1 d . U P A 1
H16A H 0.994857 0.730767 0.819102 0.033 Uiso 0.831(3) 1 calc R U P A 1
C17A C 0.9626(3) 0.7841(3) 0.6655(2) 0.0236(8) Uani 0.831(3) 1 d . U P A 1
H17A H 0.918357 0.856885 0.678580 0.028 Uiso 0.831(3) 1 calc R U P A 1
N1B N 0.977(3) 0.762(3) 0.539(2) 0.0152(8) Uani 0.169(3) 1 d . U P A 2
C13B C 1.045(3) 0.654(3) 0.5165(17) 0.0217(7) Uani 0.169(3) 1 d . U P A 2
H13B H 1.061215 0.641810 0.442924 0.026 Uiso 0.169(3) 1 calc R U P A 2
C14B C 1.090(2) 0.567(2) 0.5937(16) 0.0237(7) Uani 0.169(3) 1 d . U P A 2
H14B H 1.126387 0.495411 0.571659 0.028 Uiso 0.169(3) 1 calc R U P A 2
C15B C 1.0858(16) 0.5742(15) 0.6967(19) 0.0223(6) Uani 0.169(3) 1 d . U P A 2
C16B C 1.025(2) 0.672(2) 0.7337(16) 0.0273(7) Uani 0.169(3) 1 d . U P A 2
H16B H 1.016248 0.682866 0.807157 0.033 Uiso 0.169(3) 1 calc R U P A 2
C17B C 0.971(2) 0.7690(19) 0.634(2) 0.0236(8) Uani 0.169(3) 1 d . U P A 2
H17B H 0.928869 0.839926 0.654342 0.028 Uiso 0.169(3) 1 calc R U P A 2
C18A C 1.1152(2) 0.5200(2) 0.8281(2) 0.0250(6) Uani 0.831(3) 1 d . . P A 1
H18A H 1.120335 0.549722 0.890514 0.030 Uiso 0.831(3) 1 calc R U P A 1
C19A C 1.1493(2) 0.4077(2) 0.8303(2) 0.0237(6) Uani 0.831(3) 1 d . . P A 1
H19A H 1.143384 0.379853 0.766972 0.028 Uiso 0.831(3) 1 calc R U P A 1
C20A C 1.1958(3) 0.32093(17) 0.92174(17) 0.0257(7) Uani 0.831(3) 1 d G U P A 1
C21A C 1.1931(3) 0.20593(18) 0.9206(2) 0.0288(7) Uani 0.831(3) 1 d G U P A 1
H21A H 1.160090 0.185629 0.864282 0.035 Uiso 0.831(3) 1 calc R U P A 1
C22A C 1.2386(4) 0.12064(16) 1.0018(3) 0.0322(7) Uani 0.831(3) 1 d G U P A 1
H22A H 1.236772 0.042038 1.001019 0.039 Uiso 0.831(3) 1 calc R U P A 1
C23A C 1.2869(4) 0.1503(3) 1.0842(3) 0.0376(8) Uani 0.831(3) 1 d G U P A 1
H23A H 1.318054 0.092044 1.139698 0.045 Uiso 0.831(3) 1 calc R U P A 1
C24A C 1.2897(4) 0.2653(3) 1.0853(2) 0.0434(9) Uani 0.831(3) 1 d G U P A 1
H24A H 1.322652 0.285640 1.141642 0.052 Uiso 0.831(3) 1 calc R U P A 1
C25A C 1.2441(3) 0.3506(2) 1.00412(18) 0.0368(7) Uani 0.831(3) 1 d G U P A 1
H25A H 1.245969 0.429232 1.004907 0.044 Uiso 0.831(3) 1 calc R U P A 1
C18B C 1.1308(12) 0.4716(13) 0.7778(11) 0.0250(6) Uani 0.169(3) 1 d . . P A 2
H18B H 1.152125 0.401716 0.750362 0.030 Uiso 0.169(3) 1 calc R U P A 2
C19B C 1.1452(12) 0.4622(13) 0.8770(11) 0.0237(6) Uani 0.169(3) 1 d . . P A 2
H19B H 1.129759 0.530154 0.907501 0.028 Uiso 0.169(3) 1 calc R U P A 2
C20B C 1.1850(16) 0.3507(11) 0.9480(10) 0.0257(7) Uani 0.169(3) 1 d G U P A 2
C21B C 1.1806(16) 0.2457(14) 0.9204(14) 0.0288(7) Uani 0.169(3) 1 d G U P A 2
H21B H 1.148674 0.243457 0.856455 0.035 Uiso 0.169(3) 1 calc R U P A 2
C22B C 1.223(2) 0.1438(11) 0.986(2) 0.0322(7) Uani 0.169(3) 1 d G U P A 2
H22B H 1.220128 0.071965 0.967623 0.039 Uiso 0.169(3) 1 calc R U P A 2
C23B C 1.270(3) 0.1470(15) 1.0801(19) 0.0376(8) Uani 0.169(3) 1 d G U P A 2
H23B H 1.298867 0.077367 1.125183 0.045 Uiso 0.169(3) 1 calc R U P A 2
C24B C 1.274(2) 0.2521(19) 1.1076(12) 0.0434(9) Uani 0.169(3) 1 d G U P A 2
H24B H 1.306155 0.254260 1.171575 0.052 Uiso 0.169(3) 1 calc R U P A 2
C25B C 1.232(2) 0.3539(14) 1.0416(11) 0.0368(7) Uani 0.169(3) 1 d G U P A 2
H25B H 1.234702 0.425753 1.060408 0.044 Uiso 0.169(3) 1 calc R U P A 2
N2A N 0.8639(4) 1.0001(3) 0.3046(3) 0.0160(6) Uani 0.857(3) 1 d . U P A 1
C26A C 0.9309(4) 1.0122(5) 0.2043(5) 0.0219(9) Uani 0.857(3) 1 d . U P A 1
H26A H 1.010061 0.963757 0.190278 0.026 Uiso 0.857(3) 1 calc R U P A 1
C27A C 0.8904(3) 1.0927(4) 0.1192(4) 0.0254(9) Uani 0.857(3) 1 d . U P A 1
H27A H 0.941293 1.099147 0.047818 0.031 Uiso 0.857(3) 1 calc R U P A 1
C28A C 0.7739(3) 1.1652(3) 0.1376(3) 0.0226(7) Uani 0.857(3) 1 d . U P A 1
C29A C 0.7053(3) 1.1490(3) 0.2453(2) 0.0232(7) Uani 0.857(3) 1 d . U P A 1
H29A H 0.625672 1.195857 0.262363 0.028 Uiso 0.857(3) 1 calc R U P A 1
C30A C 0.7501(3) 1.0683(3) 0.3248(3) 0.0201(7) Uani 0.857(3) 1 d . U P A 1
H30A H 0.700986 1.058779 0.396883 0.024 Uiso 0.857(3) 1 calc R U P A 1
C31A C 0.7197(3) 1.2534(2) 0.0542(2) 0.0269(6) Uani 0.857(3) 1 d . . P A 1
H31A H 0.631741 1.283220 0.072936 0.032 Uiso 0.857(3) 1 calc R U P A 1
C32A C 0.7801(2) 1.2963(2) -0.0448(2) 0.0255(5) Uani 0.857(3) 1 d . . P A 1
H32A H 0.868141 1.267403 -0.064882 0.031 Uiso 0.857(3) 1 calc R U P A 1
C33A C 0.72005(19) 1.38621(14) -0.12634(13) 0.0254(6) Uani 0.857(3) 1 d G U P A
1
C34A C 0.79863(15) 1.44009(17) -0.21743(16) 0.0339(6) Uani 0.857(3) 1 d G U P A
1
H34A H 0.889135 1.418896 -0.226984 0.041 Uiso 0.857(3) 1 calc R U P A 1
C35A C 0.7448(2) 1.52497(19) -0.29456(15) 0.0399(7) Uani 0.857(3) 1 d G U P A 1
H35A H 0.798519 1.561795 -0.356817 0.048 Uiso 0.857(3) 1 calc R U P A 1
C36A C 0.6124(2) 1.5560(2) -0.28059(17) 0.0386(7) Uani 0.857(3) 1 d G U P A 1
H36A H 0.575602 1.613993 -0.333297 0.046 Uiso 0.857(3) 1 calc R U P A 1
C37A C 0.53380(16) 1.5021(2) -0.18949(18) 0.0360(7) Uani 0.857(3) 1 d G U P A 1
H37A H 0.443301 1.523292 -0.179945 0.043 Uiso 0.857(3) 1 calc R U P A 1
C38A C 0.58763(19) 1.41722(17) -0.11237(13) 0.0290(6) Uani 0.857(3) 1 d G U P A
1
H38A H 0.533915 1.380393 -0.050111 0.035 Uiso 0.857(3) 1 calc R U P A 1
N2B N 0.870(3) 0.974(2) 0.319(3) 0.0160(6) Uani 0.143(3) 1 d . U P A 2
C26B C 0.955(4) 0.995(4) 0.201(4) 0.0219(9) Uani 0.143(3) 1 d . U P A 2
H26B H 1.033762 0.945147 0.188953 0.026 Uiso 0.143(3) 1 calc R U P A 2
C27B C 0.924(3) 1.085(4) 0.106(3) 0.0254(9) Uani 0.143(3) 1 d . U P A 2
H27B H 0.981464 1.092005 0.037843 0.031 Uiso 0.143(3) 1 calc R U P A 2
C28B C 0.815(3) 1.155(3) 0.119(2) 0.0226(7) Uani 0.143(3) 1 d . U P A 2
C29B C 0.733(2) 1.153(2) 0.213(2) 0.0232(7) Uani 0.143(3) 1 d . U P A 2
H29B H 0.654136 1.202573 0.221451 0.028 Uiso 0.143(3) 1 calc R U P A 2
C30B C 0.783(3) 1.050(3) 0.316(2) 0.0201(7) Uani 0.143(3) 1 d . U P A 2
H30B H 0.731943 1.055062 0.386194 0.024 Uiso 0.143(3) 1 calc R U P A 2
C31B C 0.7842(19) 1.2481(16) 0.0206(16) 0.0269(6) Uani 0.143(3) 1 d . . P A 2
H31B H 0.853713 1.261246 -0.038510 0.032 Uiso 0.143(3) 1 calc R U P A 2
C32B C 0.6750(15) 1.3109(14) 0.0083(12) 0.0255(5) Uani 0.143(3) 1 d . . P A 2
H32B H 0.603915 1.299473 0.066329 0.031 Uiso 0.143(3) 1 calc R U P A 2
C33B C 0.6534(14) 1.3995(10) -0.0904(9) 0.0254(6) Uani 0.143(3) 1 d G U P A 2
C34B C 0.7505(11) 1.4474(13) -0.1681(11) 0.0339(6) Uani 0.143(3) 1 d G U P A 2
H34B H 0.837746 1.424047 -0.160091 0.041 Uiso 0.143(3) 1 calc R U P A 2
C35B C 0.7200(14) 1.5296(15) -0.2577(11) 0.0399(7) Uani 0.143(3) 1 d G U P A 2
H35B H 0.786335 1.562364 -0.310816 0.048 Uiso 0.143(3) 1 calc R U P A 2
C36B C 0.5924(16) 1.5638(17) -0.2694(12) 0.0386(7) Uani 0.143(3) 1 d G U P A 2
H36B H 0.571481 1.619939 -0.330633 0.046 Uiso 0.143(3) 1 calc R U P A 2
C37B C 0.4953(12) 1.5158(16) -0.1917(14) 0.0360(7) Uani 0.143(3) 1 d G U P A 2
H37B H 0.408037 1.539198 -0.199726 0.043 Uiso 0.143(3) 1 calc R U P A 2
C38B C 0.5258(12) 1.4337(12) -0.1021(10) 0.0290(6) Uani 0.143(3) 1 d G U P A 2
H38B H 0.459447 1.400880 -0.049000 0.035 Uiso 0.143(3) 1 calc R 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 N2B 1.78(2) . ?
Cu1 N1B 1.82(3) . ?
Cu1 O3 1.9395(14) . ?
Cu1 O1 1.9737(14) . ?
Cu1 N1A 2.050(4) . ?
Cu1 N2A 2.074(3) . ?
Cu1 O4 2.3128(14) . ?
O1 C11 1.276(2) . ?
Fe1 C2 2.0298(19) . ?
Fe1 C6 2.0309(18) . ?
Fe1 C7 2.032(2) . ?
Fe1 C3 2.044(2) . ?
Fe1 C1 2.0473(18) . ?
Fe1 C4 2.048(2) . ?
Fe1 C8 2.050(2) . ?
Fe1 C10 2.0528(19) . ?
Fe1 C5 2.0531(19) . ?
Fe1 C9 2.0633(19) . ?
C1 C5 1.423(3) . ?
C1 C2 1.433(3) . ?
C1 C11 1.487(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
O2 C11 1.247(2) . ?
O3 C12 1.279(3) . ?
O4 C12 1.239(2) 2_776 ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.433(3) . ?
C6 C10 1.434(3) . ?
C6 C12 1.486(3) 1_455 ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N1A C13A 1.327(7) . ?
N1A C17A 1.347(3) . ?
C13A C14A 1.391(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.394(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.393(4) . ?
C15A C18A 1.471(4) . ?
C16A C17A 1.347(5) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
N1B C17B 1.22(2) . ?
N1B C13B 1.43(4) . ?
C13B C14B 1.37(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.32(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.36(2) . ?
C15B C18B 1.51(2) . ?
C16B C17B 1.65(3) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C18A C19A 1.331(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.490(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C18B C19B 1.278(18) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.494(18) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
N2A C26A 1.316(7) . ?
N2A C30A 1.357(4) . ?
C26A C27A 1.375(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.401(4) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.401(4) . ?
C28A C31A 1.463(5) . ?
C29A C30A 1.345(5) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.328(4) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.486(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
N2B C30B 1.19(3) . ?
N2B C26B 1.58(5) . ?
C26B C27B 1.48(6) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.33(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.32(3) . ?
C28B C31B 1.54(4) . ?
C29B C30B 1.70(4) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.30(2) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.489(18) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2B Cu1 N1B 169.2(15) . . ?
N2B Cu1 O3 88.4(12) . . ?
N1B Cu1 O3 86.8(10) . . ?
N2B Cu1 O1 88.3(12) . . ?
N1B Cu1 O1 92.7(10) . . ?
O3 Cu1 O1 159.15(6) . . ?
O3 Cu1 N1A 89.58(14) . . ?
O1 Cu1 N1A 92.31(15) . . ?
O3 Cu1 N2A 88.50(14) . . ?
O1 Cu1 N2A 89.76(14) . . ?
N1A Cu1 N2A 177.9(2) . . ?
N2B Cu1 O4 89.4(11) . . ?
N1B Cu1 O4 101.4(10) . . ?
O3 Cu1 O4 115.60(6) . . ?
O1 Cu1 O4 84.95(5) . . ?
N1A Cu1 O4 94.67(13) . . ?
N2A Cu1 O4 85.46(13) . . ?
C11 O1 Cu1 106.50(11) . . ?
C2 Fe1 C6 121.19(8) . . ?
C2 Fe1 C7 105.95(8) . . ?
C6 Fe1 C7 41.29(8) . . ?
C2 Fe1 C3 40.91(8) . . ?
C6 Fe1 C3 105.07(8) . . ?
C7 Fe1 C3 120.65(8) . . ?
C2 Fe1 C1 41.15(7) . . ?
C6 Fe1 C1 158.91(8) . . ?
C7 Fe1 C1 123.16(8) . . ?
C3 Fe1 C1 68.82(8) . . ?
C2 Fe1 C4 68.59(9) . . ?
C6 Fe1 C4 120.89(8) . . ?
C7 Fe1 C4 156.89(9) . . ?
C3 Fe1 C4 40.63(9) . . ?
C1 Fe1 C4 68.39(8) . . ?
C2 Fe1 C8 122.82(9) . . ?
C6 Fe1 C8 68.73(8) . . ?
C7 Fe1 C8 40.82(8) . . ?
C3 Fe1 C8 157.88(9) . . ?
C1 Fe1 C8 108.94(8) . . ?
C4 Fe1 C8 160.75(9) . . ?
C2 Fe1 C10 158.02(8) . . ?
C6 Fe1 C10 41.10(8) . . ?
C7 Fe1 C10 69.12(8) . . ?
C3 Fe1 C10 121.85(8) . . ?
C1 Fe1 C10 159.20(8) . . ?
C4 Fe1 C10 107.09(9) . . ?
C8 Fe1 C10 68.25(8) . . ?
C2 Fe1 C5 68.86(8) . . ?
C6 Fe1 C5 157.79(9) . . ?
C7 Fe1 C5 160.28(9) . . ?
C3 Fe1 C5 68.67(8) . . ?
C1 Fe1 C5 40.61(8) . . ?
C4 Fe1 C5 40.69(8) . . ?
C8 Fe1 C5 124.89(8) . . ?
C10 Fe1 C5 122.82(8) . . ?
C2 Fe1 C9 159.56(9) . . ?
C6 Fe1 C9 68.64(8) . . ?
C7 Fe1 C9 68.71(8) . . ?
C3 Fe1 C9 158.93(9) . . ?
C1 Fe1 C9 124.08(8) . . ?
C4 Fe1 C9 124.04(9) . . ?
C8 Fe1 C9 40.46(9) . . ?
C10 Fe1 C9 40.41(8) . . ?
C5 Fe1 C9 109.15(8) . . ?
C5 C1 C2 107.86(18) . . ?
C5 C1 C11 127.74(18) . . ?
C2 C1 C11 124.40(19) . . ?
C5 C1 Fe1 69.92(11) . . ?
C2 C1 Fe1 68.77(10) . . ?
C11 C1 Fe1 127.01(13) . . ?
C3 C2 C1 108.07(18) . . ?
C3 C2 Fe1 70.09(11) . . ?
C1 C2 Fe1 70.08(11) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.4 . . ?
C12 O3 Cu1 120.70(12) . . ?
C12 O4 Cu1 161.51(13) 2_776 . ?
C4 C3 C2 107.74(18) . . ?
C4 C3 Fe1 69.81(12) . . ?
C2 C3 Fe1 69.00(11) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C4 C5 108.56(19) . . ?
C3 C4 Fe1 69.56(12) . . ?
C5 C4 Fe1 69.86(12) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 107.77(18) . . ?
C1 C5 Fe1 69.48(11) . . ?
C4 C5 Fe1 69.45(11) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 126.5 . . ?
C7 C6 C10 107.91(17) . . ?
C7 C6 C12 126.50(18) . 1_455 ?
C10 C6 C12 125.51(19) . 1_455 ?
C7 C6 Fe1 69.41(11) . . ?
C10 C6 Fe1 70.27(11) . . ?
C12 C6 Fe1 123.49(13) 1_455 . ?
C8 C7 C6 107.50(18) . . ?
C8 C7 Fe1 70.27(12) . . ?
C6 C7 Fe1 69.29(11) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 108.61(18) . . ?
C9 C8 Fe1 70.26(12) . . ?
C7 C8 Fe1 68.91(11) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 126.7 . . ?
C10 C9 C8 108.07(18) . . ?
C10 C9 Fe1 69.40(11) . . ?
C8 C9 Fe1 69.29(11) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 107.92(19) . . ?
C9 C10 Fe1 70.20(11) . . ?
C6 C10 Fe1 68.63(11) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.7 . . ?
O2 C11 O1 123.71(18) . . ?
O2 C11 C1 120.56(18) . . ?
O1 C11 C1 115.72(16) . . ?
O4 C12 O3 124.89(18) 2_776 . ?
O4 C12 C6 120.73(18) 2_776 1_655 ?
O3 C12 C6 114.38(17) . 1_655 ?
C13A N1A C17A 118.1(4) . . ?
C13A N1A Cu1 119.74(19) . . ?
C17A N1A Cu1 122.2(4) . . ?
N1A C13A C14A 122.2(2) . . ?
N1A C13A H13A 118.9 . . ?
C14A C13A H13A 118.9 . . ?
C13A C14A C15A 119.5(3) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A H14A 120.2 . . ?
C16A C15A C14A 116.7(3) . . ?
C16A C15A C18A 119.4(3) . . ?
C14A C15A C18A 123.9(3) . . ?
C17A C16A C15A 120.5(3) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A N1A 123.0(4) . . ?
C16A C17A H17A 118.5 . . ?
N1A C17A H17A 118.5 . . ?
C17B N1B C13B 111(2) . . ?
C17B N1B Cu1 124(3) . . ?
C13B N1B Cu1 124.9(19) . . ?
C14B C13B N1B 124.7(18) . . ?
C14B C13B H13B 117.7 . . ?
N1B C13B H13B 117.7 . . ?
C15B C14B C13B 125(2) . . ?
C15B C14B H14B 117.7 . . ?
C13B C14B H14B 117.7 . . ?
C14B C15B C16B 119.5(17) . . ?
C14B C15B C18B 121(2) . . ?
C16B C15B C18B 119(2) . . ?
C15B C16B C17B 111.4(16) . . ?
C15B C16B H16B 124.3 . . ?
C17B C16B H16B 124.3 . . ?
N1B C17B C16B 129(2) . . ?
N1B C17B H17B 115.7 . . ?
C16B C17B H17B 115.7 . . ?
C19A C18A C15A 123.9(3) . . ?
C19A C18A H18A 118.1 . . ?
C15A C18A H18A 118.1 . . ?
C18A C19A C20A 126.9(2) . . ?
C18A C19A H19A 116.6 . . ?
C20A C19A H19A 116.6 . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A C19A 117.20(18) . . ?
C25A C20A C19A 122.78(18) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C19B C18B C15B 131.2(16) . . ?
C19B C18B H18B 114.4 . . ?
C15B C18B H18B 114.4 . . ?
C18B C19B C20B 123.8(14) . . ?
C18B C19B H19B 118.1 . . ?
C20B C19B H19B 118.1 . . ?
C21B C20B C25B 120.0 . . ?
C21B C20B C19B 121.8(11) . . ?
C25B C20B C19B 118.2(12) . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
C26A N2A C30A 119.1(3) . . ?
C26A N2A Cu1 124.2(3) . . ?
C30A N2A Cu1 116.7(3) . . ?
N2A C26A C27A 122.3(3) . . ?
N2A C26A H26A 118.9 . . ?
C27A C26A H26A 118.9 . . ?
C26A C27A C28A 120.0(3) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 115.9(3) . . ?
C27A C28A C31A 125.4(3) . . ?
C29A C28A C31A 118.7(3) . . ?
C30A C29A C28A 121.1(3) . . ?
C30A C29A H29A 119.4 . . ?
C28A C29A H29A 119.4 . . ?
C29A C30A N2A 121.6(3) . . ?
C29A C30A H30A 119.2 . . ?
N2A C30A H30A 119.2 . . ?
C32A C31A C28A 127.0(3) . . ?
C32A C31A H31A 116.5 . . ?
C28A C31A H31A 116.5 . . ?
C31A C32A C33A 124.7(2) . . ?
C31A C32A H32A 117.6 . . ?
C33A C32A H32A 117.6 . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C32A 118.90(16) . . ?
C38A C33A C32A 121.10(16) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C30B N2B C26B 105(3) . . ?
C30B N2B Cu1 128(3) . . ?
C26B N2B Cu1 126(2) . . ?
C27B C26B N2B 126(3) . . ?
C27B C26B H26B 116.9 . . ?
N2B C26B H26B 116.9 . . ?
C28B C27B C26B 118(3) . . ?
C28B C27B H27B 120.8 . . ?
C26B C27B H27B 120.8 . . ?
C29B C28B C27B 124(3) . . ?
C29B C28B C31B 118(2) . . ?
C27B C28B C31B 118(3) . . ?
C28B C29B C30B 113(2) . . ?
C28B C29B H29B 123.5 . . ?
C30B C29B H29B 123.5 . . ?
N2B C30B C29B 133(3) . . ?
N2B C30B H30B 113.6 . . ?
C29B C30B H30B 113.6 . . ?
C32B C31B C28B 127.8(19) . . ?
C32B C31B H31B 116.1 . . ?
C28B C31B H31B 116.1 . . ?
C31B C32B C33B 124.5(16) . . ?
C31B C32B H32B 117.8 . . ?
C33B C32B H32B 117.8 . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B C32B 124.6(11) . . ?
C38B C33B C32B 115.4(11) . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C33B C38B H38B 120.0 . . ?

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 C1 C2 C3 0.9(2) . . . . ?
C11 C1 C2 C3 -178.83(17) . . . . ?
Fe1 C1 C2 C3 60.05(13) . . . . ?
C5 C1 C2 Fe1 -59.19(13) . . . . ?
C11 C1 C2 Fe1 121.11(18) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
Fe1 C2 C3 C4 59.27(14) . . . . ?
C1 C2 C3 Fe1 -60.04(13) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
Fe1 C3 C4 C5 59.15(14) . . . . ?
C2 C3 C4 Fe1 -58.76(13) . . . . ?
C2 C1 C5 C4 -0.6(2) . . . . ?
C11 C1 C5 C4 179.06(18) . . . . ?
Fe1 C1 C5 C4 -59.10(13) . . . . ?
C2 C1 C5 Fe1 58.47(13) . . . . ?
C11 C1 C5 Fe1 -121.84(19) . . . . ?
C3 C4 C5 C1 0.1(2) . . . . ?
Fe1 C4 C5 C1 59.11(13) . . . . ?
C3 C4 C5 Fe1 -58.97(14) . . . . ?
C10 C6 C7 C8 0.2(2) . . . . ?
C12 C6 C7 C8 177.25(17) 1_455 . . . ?
Fe1 C6 C7 C8 60.16(13) . . . . ?
C10 C6 C7 Fe1 -59.97(13) . . . . ?
C12 C6 C7 Fe1 117.08(18) 1_455 . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
Fe1 C7 C8 C9 59.21(14) . . . . ?
C6 C7 C8 Fe1 -59.54(13) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
Fe1 C8 C9 C10 58.73(14) . . . . ?
C7 C8 C9 Fe1 -58.39(13) . . . . ?
C8 C9 C10 C6 -0.2(2) . . . . ?
Fe1 C9 C10 C6 58.44(13) . . . . ?
C8 C9 C10 Fe1 -58.66(14) . . . . ?
C7 C6 C10 C9 0.0(2) . . . . ?
C12 C6 C10 C9 -177.07(17) 1_455 . . . ?
Fe1 C6 C10 C9 -59.41(13) . . . . ?
C7 C6 C10 Fe1 59.43(13) . . . . ?
C12 C6 C10 Fe1 -117.66(18) 1_455 . . . ?
Cu1 O1 C11 O2 4.2(2) . . . . ?
Cu1 O1 C11 C1 -177.26(12) . . . . ?
C5 C1 C11 O2 -3.0(3) . . . . ?
C2 C1 C11 O2 176.69(17) . . . . ?
Fe1 C1 C11 O2 -95.2(2) . . . . ?
C5 C1 C11 O1 178.47(18) . . . . ?
C2 C1 C11 O1 -1.9(3) . . . . ?
Fe1 C1 C11 O1 86.2(2) . . . . ?
Cu1 O3 C12 O4 0.5(3) . . . 2_776 ?
Cu1 O3 C12 C6 -178.82(12) . . . 1_655 ?
C17A N1A C13A C14A -0.2(7) . . . . ?
Cu1 N1A C13A C14A 177.4(3) . . . . ?
N1A C13A C14A C15A 0.2(7) . . . . ?
C13A C14A C15A C16A -0.6(5) . . . . ?
C13A C14A C15A C18A 179.4(3) . . . . ?
C14A C15A C16A C17A 1.1(5) . . . . ?
C18A C15A C16A C17A -178.9(3) . . . . ?
C15A C16A C17A N1A -1.3(6) . . . . ?
C13A N1A C17A C16A 0.8(7) . . . . ?
Cu1 N1A C17A C16A -176.8(3) . . . . ?
N2B Cu1 N1B C17B -178(7) . . . . ?
O3 Cu1 N1B C17B 118(3) . . . . ?
O1 Cu1 N1B C17B -83(3) . . . . ?
O4 Cu1 N1B C17B 2(3) . . . . ?
N2B Cu1 N1B C13B 8(10) . . . . ?
O3 Cu1 N1B C13B -56(3) . . . . ?
O1 Cu1 N1B C13B 103(3) . . . . ?
O4 Cu1 N1B C13B -172(2) . . . . ?
C17B N1B C13B C14B 5(5) . . . . ?
Cu1 N1B C13B C14B 179(2) . . . . ?
N1B C13B C14B C15B -7(5) . . . . ?
C13B C14B C15B C16B 5(4) . . . . ?
C13B C14B C15B C18B 177(2) . . . . ?
C14B C15B C16B C17B -2(3) . . . . ?
C18B C15B C16B C17B -174.0(15) . . . . ?
C13B N1B C17B C16B -2(5) . . . . ?
Cu1 N1B C17B C16B -177.0(17) . . . . ?
C15B C16B C17B N1B 1(4) . . . . ?
C16A C15A C18A C19A 164.0(3) . . . . ?
C14A C15A C18A C19A -16.0(5) . . . . ?
C15A C18A C19A C20A -180.0(3) . . . . ?
C18A C19A C20A C21A 163.0(2) . . . . ?
C18A C19A C20A C25A -19.0(4) . . . . ?
C25A C20A C21A C22A 0.0 . . . . ?
C19A C20A C21A C22A 178.1(3) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C20A 0.0 . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
C19A C20A C25A C24A -178.0(3) . . . . ?
C14B C15B C18B C19B 173.3(19) . . . . ?
C16B C15B C18B C19B -15(3) . . . . ?
C15B C18B C19B C20B 176.6(15) . . . . ?
C18B C19B C20B C21B -15(2) . . . . ?
C18B C19B C20B C25B 162.4(13) . . . . ?
C25B C20B C21B C22B 0.0 . . . . ?
C19B C20B C21B C22B 177.5(16) . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C20B 0.0 . . . . ?
C21B C20B C25B C24B 0.0 . . . . ?
C19B C20B C25B C24B -177.6(15) . . . . ?
C30A N2A C26A C27A 0.7(9) . . . . ?
Cu1 N2A C26A C27A 178.9(5) . . . . ?
N2A C26A C27A C28A -0.1(10) . . . . ?
C26A C27A C28A C29A -0.2(7) . . . . ?
C26A C27A C28A C31A -179.5(5) . . . . ?
C27A C28A C29A C30A 0.0(6) . . . . ?
C31A C28A C29A C30A 179.3(3) . . . . ?
C28A C29A C30A N2A 0.7(6) . . . . ?
C26A N2A C30A C29A -1.0(7) . . . . ?
Cu1 N2A C30A C29A -179.3(3) . . . . ?
C27A C28A C31A C32A -14.9(6) . . . . ?
C29A C28A C31A C32A 165.8(3) . . . . ?
C28A C31A C32A C33A -180.0(3) . . . . ?
C31A C32A C33A C34A 167.3(2) . . . . ?
C31A C32A C33A C38A -12.3(3) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C35A -179.6(2) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C32A C33A C38A C37A 179.6(2) . . . . ?
N1B Cu1 N2B C30B 148(7) . . . . ?
O3 Cu1 N2B C30B -148(4) . . . . ?
O1 Cu1 N2B C30B 53(4) . . . . ?
O4 Cu1 N2B C30B -32(4) . . . . ?
N1B Cu1 N2B C26B -49(10) . . . . ?
O3 Cu1 N2B C26B 15(3) . . . . ?
O1 Cu1 N2B C26B -144(3) . . . . ?
O4 Cu1 N2B C26B 131(3) . . . . ?
C30B N2B C26B C27B -5(6) . . . . ?
Cu1 N2B C26B C27B -171(4) . . . . ?
N2B C26B C27B C28B -1(7) . . . . ?
C26B C27B C28B C29B 2(6) . . . . ?
C26B C27B C28B C31B 180(3) . . . . ?
C27B C28B C29B C30B 1(5) . . . . ?
C31B C28B C29B C30B -177(2) . . . . ?
C26B N2B C30B C29B 10(5) . . . . ?
Cu1 N2B C30B C29B 175(2) . . . . ?
C28B C29B C30B N2B -9(5) . . . . ?
C29B C28B C31B C32B -16(4) . . . . ?
C27B C28B C31B C32B 166(3) . . . . ?
C28B C31B C32B C33B -180.0(18) . . . . ?
C31B C32B C33B C34B -17(2) . . . . ?
C31B C32B C33B C38B 162.4(15) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C35B 179.9(15) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C33B 0.0 . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C32B C33B C38B C37B -179.9(13) . . . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.061


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
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;
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
