# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1-bpea-2D
_database_code_depnum_ccdc_archive 'CCDC 2321671'
loop_
_audit_author_name
_audit_author_address
'Yu-Huei Li'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C132 H96 Cu8 Fe12 N16 O36 S4'
_chemical_formula_sum            'C132 H96 Cu8 Fe12 N16 O36 S4'
_chemical_formula_weight         3789.00

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'
S S 0.1246 0.1234 '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                   32.1519(9)
_cell_length_b                   11.8405(3)
_cell_length_c                   19.0752(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.0330(10)
_cell_angle_gamma                90
_cell_volume                     7243.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.275
_cell_measurement_theta_max      25.036

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.444
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7418
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107633
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12841
_reflns_number_gt                10461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+21.3358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12841
_refine_ls_number_parameters     961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.03754(15) 1.1080(4) 0.5651(3) 0.0569(14) Uani 1 1 d . . . . .
C2 C -0.04917(14) 1.3100(4) 0.5172(2) 0.0406(10) Uani 1 1 d . . . . .
C3 C -0.09152(17) 1.2377(4) 0.6306(3) 0.0536(13) Uani 1 1 d . . . . .
C4 C -0.15036(15) 1.0206(4) 0.6104(3) 0.0517(12) Uani 1 1 d . . . . .
C5 C -0.1853(3) 1.2054(7) 0.5897(5) 0.063(3) Uani 0.706(8) 1 d . . P A 1
C6 C -0.1983(3) 1.0571(10) 0.4826(5) 0.079(3) Uani 0.706(8) 1 d . . P A 1
C5' C -0.2015(6) 1.1636(17) 0.5595(10) 0.049(5) Uiso 0.294(8) 1 d . . P A 2
C6' C -0.1810(6) 0.9936(17) 0.4817(9) 0.045(4) Uiso 0.294(8) 1 d . . P A 2
C7 C -0.14484(17) 1.0845(5) 0.3545(3) 0.0564(13) Uani 1 1 d . . . . .
C8 C -0.06279(16) 1.1319(4) 0.3913(3) 0.0499(12) Uani 1 1 d . . . . .
C9 C -0.1008(2) 0.9414(4) 0.4286(3) 0.0706(18) Uani 1 1 d . . . . .
C10 C 0.55023(14) 0.5740(4) 0.1051(2) 0.0415(10) Uani 1 1 d . . . . .
C11 C 0.55380(14) 0.7642(4) 0.0337(2) 0.0403(10) Uani 1 1 d . . . . .
C12 C 0.60740(14) 0.7274(4) 0.1436(2) 0.0417(10) Uani 1 1 d . . . . .
C13 C 0.65086(12) 0.5020(4) 0.1384(2) 0.0384(10) Uani 1 1 d . . . . .
C14 C 0.70986(16) 0.5871(5) 0.0690(3) 0.0574(14) Uani 1 1 d . . . . .
C15 C 0.67063(18) 0.4110(5) 0.0119(3) 0.0659(15) Uani 1 1 d . . . . .
C16 C 0.62735(16) 0.5065(5) -0.1238(3) 0.0570(13) Uani 1 1 d . . . . .
C17 C 0.55667(14) 0.6217(4) -0.0967(2) 0.0391(10) Uani 1 1 d . . . . .
C18 C 0.57040(18) 0.4155(4) -0.0512(3) 0.0548(13) Uani 1 1 d . . . . .
C19 C -0.07210(16) 0.8429(4) 0.6667(3) 0.0522(12) Uani 1 1 d . . . . .
H19 H -0.0793 0.9098 0.6905 0.063 Uiso 1 1 calc R U . . .
C20 C -0.06256(15) 0.7481(4) 0.7062(3) 0.0550(13) Uani 1 1 d . . . . .
H20 H -0.0638 0.7511 0.7558 0.066 Uiso 1 1 calc R U . . .
C21 C -0.05139(14) 0.6500(4) 0.6754(3) 0.0520(12) Uani 1 1 d . . . . .
C22 C -0.05018(14) 0.6528(4) 0.6029(3) 0.0580(15) Uani 1 1 d . . . . .
H22 H -0.0424 0.5871 0.5783 0.070 Uiso 1 1 calc R U . . .
C23 C -0.06029(14) 0.7516(4) 0.5659(3) 0.0501(12) Uani 1 1 d . . . . .
H23 H -0.0589 0.7513 0.5163 0.060 Uiso 1 1 calc R U . . .
C24 C -0.04159(19) 0.5470(5) 0.7224(4) 0.081(2) Uani 1 1 d . . . . .
H24A H -0.0278 0.5748 0.7671 0.097 Uiso 1 1 calc R U . . .
H24B H -0.0685 0.5134 0.7337 0.097 Uiso 1 1 calc R U . . .
C25 C -0.01678(17) 0.4593(5) 0.6981(4) 0.077(2) Uani 1 1 d . . . . .
H25A H -0.0327 0.4240 0.6574 0.092 Uiso 1 1 calc R U . . .
H25B H -0.0139 0.4015 0.7356 0.092 Uiso 1 1 calc R U . . .
C26 C 0.02667(14) 0.4842(5) 0.6757(3) 0.0552(14) Uani 1 1 d . . . . .
C27 C 0.04495(16) 0.4097(4) 0.6332(3) 0.0537(13) Uani 1 1 d . . . . .
H27 H 0.0311 0.3414 0.6198 0.064 Uiso 1 1 calc R U . . .
C28 C 0.08283(15) 0.4324(4) 0.6100(2) 0.0477(11) Uani 1 1 d . . . . .
H28 H 0.0944 0.3792 0.5796 0.057 Uiso 1 1 calc R U . . .
C29 C 0.08830(13) 0.5975(4) 0.6715(2) 0.0389(10) Uani 1 1 d . . . . .
H29 H 0.1037 0.6627 0.6865 0.047 Uiso 1 1 calc R U . . .
C30 C 0.04912(15) 0.5805(4) 0.6966(2) 0.0500(12) Uani 1 1 d . . . . .
H30 H 0.0379 0.6336 0.7275 0.060 Uiso 1 1 calc R U . . .
C31 C 0.23611(14) 0.6693(4) 0.6105(2) 0.0452(11) Uani 1 1 d . . . . .
H31 H 0.2364 0.6885 0.5622 0.054 Uiso 1 1 calc R U . . .
C32 C 0.26618(14) 0.7159(4) 0.6572(2) 0.0483(11) Uani 1 1 d . . . . .
H32 H 0.2867 0.7652 0.6408 0.058 Uiso 1 1 calc R U . . .
C33 C 0.26628(13) 0.6902(4) 0.7279(2) 0.0409(10) Uani 1 1 d . . . . .
C34 C 0.23729(14) 0.6129(4) 0.7472(2) 0.0439(11) Uani 1 1 d . . . . .
H34 H 0.2374 0.5890 0.7948 0.053 Uiso 1 1 calc R U . . .
C35 C 0.20820(14) 0.5701(4) 0.6980(2) 0.0431(10) Uani 1 1 d . . . . .
H35 H 0.1883 0.5178 0.7130 0.052 Uiso 1 1 calc R U . . .
C36 C 0.29375(14) 0.7529(4) 0.7821(3) 0.0487(12) Uani 1 1 d . . . . .
H36A H 0.3227 0.7557 0.7675 0.058 Uiso 1 1 calc R U . . .
H36B H 0.2940 0.7134 0.8278 0.058 Uiso 1 1 calc R U . . .
C37 C 0.27687(15) 0.8727(4) 0.7892(2) 0.0471(11) Uani 1 1 d . . . . .
H37A H 0.2838 0.9176 0.7478 0.057 Uiso 1 1 calc R U . . .
H37B H 0.2461 0.8695 0.7895 0.057 Uiso 1 1 calc R U . . .
C38 C 0.29417(13) 0.9316(3) 0.8549(2) 0.0382(10) Uani 1 1 d . . . . .
C39 C 0.33400(15) 0.9740(4) 0.8617(3) 0.0515(12) Uani 1 1 d . . . . .
H39 H 0.3521 0.9647 0.8248 0.062 Uiso 1 1 calc R U . . .
C40 C 0.34768(14) 1.0299(4) 0.9223(2) 0.0495(12) Uani 1 1 d . . . . .
H40 H 0.3753 1.0590 0.9254 0.059 Uiso 1 1 calc R U . . .
C41 C 0.28565(15) 1.0066(4) 0.9701(2) 0.0490(12) Uani 1 1 d . . . . .
H41 H 0.2682 1.0182 1.0076 0.059 Uiso 1 1 calc R U . . .
C42 C 0.27003(15) 0.9503(4) 0.9112(3) 0.0547(13) Uani 1 1 d . . . . .
H42 H 0.2421 0.9236 0.9089 0.066 Uiso 1 1 calc R U . . .
C43 C 0.14842(14) 0.5091(4) 0.4207(2) 0.0422(10) Uani 1 1 d . . . . .
H43 H 0.1363 0.5820 0.4158 0.051 Uiso 1 1 calc R U . . .
C44 C 0.15646(14) 0.4517(4) 0.3605(2) 0.0449(11) Uani 1 1 d . . . . .
H44 H 0.1501 0.4852 0.3157 0.054 Uiso 1 1 calc R U . . .
C45 C 0.17387(14) 0.3453(4) 0.3655(2) 0.0455(11) Uani 1 1 d . . . . .
C46 C 0.18005(16) 0.3000(4) 0.4321(3) 0.0532(13) Uani 1 1 d . . . . .
H46 H 0.1901 0.2250 0.4382 0.064 Uiso 1 1 calc R U . . .
C47 C 0.17153(15) 0.3641(4) 0.4897(2) 0.0487(12) Uani 1 1 d . . . . .
H47 H 0.1766 0.3316 0.5350 0.058 Uiso 1 1 calc R U . . .
C48 C 0.18942(16) 0.2866(4) 0.3019(3) 0.0544(13) Uani 1 1 d . . . . .
H48A H 0.1701 0.3006 0.2602 0.065 Uiso 1 1 calc R U . . .
H48B H 0.1911 0.2041 0.3102 0.065 Uiso 1 1 calc R U . . .
C49 C 0.23221(17) 0.3330(4) 0.2899(3) 0.0612(15) Uani 1 1 d . . . . .
H49A H 0.2296 0.4150 0.2805 0.073 Uiso 1 1 calc R U . . .
H49B H 0.2504 0.3234 0.3336 0.073 Uiso 1 1 calc R U . . .
C50 C 0.25316(16) 0.2785(4) 0.2303(3) 0.0501(12) Uani 1 1 d . . . . .
C51 C 0.2536(2) 0.3284(5) 0.1662(3) 0.081(2) Uani 1 1 d . . . . .
H51 H 0.2384 0.3964 0.1572 0.097 Uiso 1 1 calc R U . . .
C52 C 0.27580(19) 0.2814(5) 0.1141(3) 0.0751(19) Uani 1 1 d . . . . .
H52 H 0.2751 0.3182 0.0697 0.090 Uiso 1 1 calc R U . . .
C53 C 0.29681(16) 0.1371(4) 0.1848(2) 0.0509(12) Uani 1 1 d . . . . .
H53 H 0.3117 0.0685 0.1923 0.061 Uiso 1 1 calc R U . . .
C54 C 0.27498(17) 0.1795(4) 0.2384(3) 0.0585(14) Uani 1 1 d . . . . .
H54 H 0.2750 0.1396 0.2816 0.070 Uiso 1 1 calc R U . . .
C55 C 0.40823(16) -0.0275(4) 0.0909(3) 0.0529(13) Uani 1 1 d . . . . .
H55 H 0.3931 -0.0673 0.0541 0.064 Uiso 1 1 calc R U . . .
C56 C 0.44526(15) -0.0726(4) 0.1181(3) 0.0509(12) Uani 1 1 d . . . . .
H56 H 0.4550 -0.1415 0.0998 0.061 Uiso 1 1 calc R U . . .
C57 C 0.46835(13) -0.0194(3) 0.1714(2) 0.0364(9) Uani 1 1 d . . . . .
C58 C 0.45166(14) 0.0792(4) 0.1966(2) 0.0408(10) Uani 1 1 d . . . . .
H58 H 0.4659 0.1187 0.2344 0.049 Uiso 1 1 calc R U . . .
C59 C 0.41404(13) 0.1201(4) 0.1664(2) 0.0390(10) Uani 1 1 d . . . . .
H59 H 0.4033 0.1880 0.1845 0.047 Uiso 1 1 calc R U . . .
C60 C 0.50918(13) -0.0705(4) 0.1998(2) 0.0426(10) Uani 1 1 d . . . . .
H60A H 0.5220 -0.1090 0.1606 0.051 Uiso 1 1 calc R U . . .
H60B H 0.5031 -0.1290 0.2347 0.051 Uiso 1 1 calc R U . . .
C61 C 0.54109(14) 0.0107(4) 0.2342(2) 0.0418(10) Uani 1 1 d . . . . .
H61A H 0.5302 0.0391 0.2782 0.050 Uiso 1 1 calc R U . . .
H61B H 0.5669 -0.0322 0.2475 0.050 Uiso 1 1 calc R U . . .
C62 C 0.55260(12) 0.1113(4) 0.1908(2) 0.0356(9) Uani 1 1 d . . . . .
C63 C 0.55068(14) 0.1108(4) 0.1179(2) 0.0406(10) Uani 1 1 d . . . . .
H63 H 0.5415 0.0451 0.0927 0.049 Uiso 1 1 calc R U . . .
C64 C 0.56213(14) 0.2062(4) 0.0818(2) 0.0401(10) Uani 1 1 d . . . . .
H64 H 0.5606 0.2036 0.0319 0.048 Uiso 1 1 calc R U . . .
C65 C 0.57656(15) 0.3026(4) 0.1840(2) 0.0463(11) Uani 1 1 d . . . . .
H65 H 0.5853 0.3697 0.2080 0.056 Uiso 1 1 calc R U . . .
C66 C 0.56581(14) 0.2105(4) 0.2232(2) 0.0424(10) Uani 1 1 d . . . . .
H66 H 0.5675 0.2154 0.2731 0.051 Uiso 1 1 calc R U . . .
Cu1 Cu -0.09246(2) 0.98521(4) 0.54544(3) 0.04258(14) Uani 1 1 d . . . . .
Cu2 Cu 0.15320(2) 0.57303(4) 0.56897(3) 0.03778(13) Uani 1 1 d . . . . .
Cu3 Cu 0.34323(2) 0.14698(4) 0.05836(3) 0.03520(12) Uani 1 1 d . . . . .
Cu4 Cu 0.59283(2) 0.43738(4) 0.06219(3) 0.03992(13) Uani 1 1 d . . . . .
Fe1 Fe -0.08028(2) 1.19607(5) 0.54381(4) 0.03257(15) Uani 0.9 1 d . . P A 1
Fe2 Fe -0.15633(2) 1.11150(6) 0.53645(4) 0.03930(17) Uani 0.9 1 d . . P A 1
Fe3 Fe -0.10963(2) 1.08842(5) 0.42951(3) 0.03472(16) Uani 0.9 1 d . . P A 1
Fe1' Fe -0.07348(17) 1.1774(5) 0.4966(3) 0.0299(12) Uiso 0.1 1 d . . P A 4
Fe2' Fe -0.13894(19) 1.1576(5) 0.5740(3) 0.0324(12) Uiso 0.1 1 d . . P A 4
Fe3' Fe -0.14127(18) 1.0708(5) 0.4465(3) 0.0320(12) Uiso 0.1 1 d . . P A 4
Fe4 Fe 0.58878(2) 0.65720(5) 0.06565(3) 0.03234(14) Uani 1 1 d . . . . .
Fe5 Fe 0.65848(2) 0.54161(5) 0.05083(3) 0.03589(14) Uani 1 1 d . . . . .
Fe6 Fe 0.59821(2) 0.54537(5) -0.05164(3) 0.03390(14) Uani 1 1 d . . . . .
N1 N -0.07183(11) 0.8466(3) 0.5965(2) 0.0419(9) Uani 1 1 d . . . . .
N2 N 0.10518(11) 0.5263(3) 0.62740(17) 0.0366(8) Uani 1 1 d . . . . .
N3 N 0.20664(11) 0.5988(3) 0.62989(18) 0.0390(8) Uani 1 1 d . . . . .
N4 N 0.32489(10) 1.0457(3) 0.97626(18) 0.0364(8) Uani 1 1 d . . . . .
N5 N 0.15650(11) 0.4692(3) 0.48538(18) 0.0380(8) Uani 1 1 d . . . . .
N6 N 0.29796(11) 0.1878(3) 0.12294(18) 0.0400(8) Uani 1 1 d . . . . .
N7 N 0.39217(11) 0.0692(3) 0.11319(18) 0.0371(8) Uani 1 1 d . . . . .
N8 N 0.57519(11) 0.3018(3) 0.11364(18) 0.0384(8) Uani 1 1 d . . . . .
O1 O -0.00538(16) 1.0676(3) 0.5840(3) 0.0937(10) Uani 1 1 d . . . . .
O2 O -0.02991(11) 1.3877(3) 0.50346(18) 0.0597(9) Uani 1 1 d . . . . .
O3 O -0.09673(13) 1.2688(3) 0.68624(17) 0.0662(10) Uani 1 1 d . . . . .
O4 O -0.15349(13) 0.9702(4) 0.6613(2) 0.0838(14) Uani 1 1 d . . . . .
O5 O -0.2039(3) 1.2603(6) 0.6251(5) 0.142(5) Uani 0.706(8) 1 d . . P A 1
O6 O -0.2268(2) 1.0232(8) 0.4530(3) 0.113(4) Uani 0.706(8) 1 d . . P A 1
O5' O -0.2315(4) 1.2031(12) 0.5788(7) 0.057(4) Uiso 0.294(8) 1 d . . P A 2
O6' O -0.1992(5) 0.9211(13) 0.4517(8) 0.080(5) Uiso 0.294(8) 1 d . . P A 2
O7 O -0.16660(16) 1.0819(5) 0.3040(2) 0.1002(16) Uani 1 1 d . . . . .
O8 O -0.03487(11) 1.1556(3) 0.3626(2) 0.0624(10) Uani 1 1 d . . . . .
O9 O -0.09644(16) 0.8464(4) 0.4148(3) 0.0937(10) Uani 1 1 d . . . . .
O10 O 0.52288(11) 0.5376(3) 0.1339(2) 0.0610(10) Uani 1 1 d . . . . .
O11 O 0.53188(11) 0.8368(3) 0.01502(19) 0.0603(9) Uani 1 1 d . . . . .
O12 O 0.61821(13) 0.7750(3) 0.19456(17) 0.0636(10) Uani 1 1 d . . . . .
O13 O 0.65131(10) 0.4807(3) 0.19825(17) 0.0521(8) Uani 1 1 d . . . . .
O14 O 0.74410(12) 0.6126(5) 0.0825(2) 0.0971(16) Uani 1 1 d . . . . .
O15 O 0.68008(17) 0.3245(4) -0.0109(3) 0.1075(18) Uani 1 1 d . . . . .
O16 O 0.64533(14) 0.4813(5) -0.1712(2) 0.0948(16) Uani 1 1 d . . . . .
O17 O 0.53027(11) 0.6700(3) -0.12638(18) 0.0536(8) Uani 1 1 d . . . . .
O18 O 0.55107(16) 0.3350(3) -0.0649(2) 0.0904(16) Uani 1 1 d . . . . .
S1 S -0.13324(3) 1.24706(8) 0.47207(5) 0.0326(2) Uani 1 1 d . . . . .
S2 S 0.63586(3) 0.68795(9) -0.01010(5) 0.0343(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.173(6) . ?
C1 Fe1 1.750(5) . ?
C1 Fe1' 1.872(8) . ?
C1 Cu1 2.298(5) . ?
C2 O2 1.149(5) . ?
C2 Fe1 1.775(5) . ?
C2 Fe1' 1.786(7) . ?
C3 O3 1.147(6) . ?
C3 Fe1 1.788(5) . ?
C3 Fe2' 2.039(8) . ?
C4 O4 1.150(6) . ?
C4 Fe2 1.775(5) . ?
C4 Fe2' 1.814(7) . ?
C4 Cu1 2.346(5) . ?
C5 O5 1.137(9) . ?
C5 Fe2 1.807(8) . ?
C6 O6 1.116(10) . ?
C6 Fe2 1.759(10) . ?
C5' O5' 1.16(2) . ?
C6' O6' 1.17(2) . ?
C7 O7 1.150(6) . ?
C7 Fe3' 1.757(8) . ?
C7 Fe3 1.762(5) . ?
C8 O8 1.119(6) . ?
C8 Fe3 1.794(5) . ?
C8 Fe1' 2.132(8) . ?
C9 O9 1.165(6) . ?
C9 Fe3 1.765(5) . ?
C9 Fe3' 2.055(8) . ?
C9 Cu1 2.285(5) . ?
C10 O10 1.152(5) . ?
C10 Fe4 1.790(5) . ?
C10 Cu4 2.307(4) . ?
C11 O11 1.151(5) . ?
C11 Fe4 1.774(5) . ?
C12 O12 1.156(5) . ?
C12 Fe4 1.771(5) . ?
C13 O13 1.169(5) . ?
C13 Fe5 1.768(4) . ?
C13 Cu4 2.407(4) . ?
C14 O14 1.153(6) . ?
C14 Fe5 1.749(5) . ?
C15 O15 1.160(6) . ?
C15 Fe5 1.772(6) . ?
C16 O16 1.147(6) . ?
C16 Fe6 1.779(5) . ?
C17 O17 1.140(5) . ?
C17 Fe6 1.783(5) . ?
C18 O18 1.158(6) . ?
C18 Fe6 1.779(5) . ?
C18 Cu4 2.246(5) . ?
C19 N1 1.340(6) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(8) . ?
C21 C24 1.534(7) . ?
C22 C23 1.393(7) . ?
C22 H22 0.9500 . ?
C23 N1 1.332(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.360(7) . ?
C26 C30 1.392(7) . ?
C27 C28 1.352(7) . ?
C27 H27 0.9500 . ?
C28 N2 1.353(6) . ?
C28 H28 0.9500 . ?
C29 N2 1.334(5) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N3 1.335(6) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(6) . ?
C33 C36 1.507(6) . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 N3 1.340(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.529(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.505(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.373(6) . ?
C38 C42 1.387(6) . ?
C39 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C40 N4 1.317(5) . ?
C40 H40 0.9500 . ?
C41 N4 1.342(6) . ?
C41 C42 1.370(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N5 1.329(6) . ?
C43 C44 1.375(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(7) . ?
C45 C48 1.512(6) . ?
C46 C47 1.378(6) . ?
C46 H46 0.9500 . ?
C47 N5 1.336(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.514(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.507(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.358(7) . ?
C50 C54 1.369(7) . ?
C51 C52 1.382(7) . ?
C51 H51 0.9500 . ?
C52 N6 1.322(6) . ?
C52 H52 0.9500 . ?
C53 N6 1.326(6) . ?
C53 C54 1.375(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 N7 1.337(6) . ?
C55 C56 1.373(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(6) . ?
C57 C60 1.511(6) . ?
C58 C59 1.390(6) . ?
C58 H58 0.9500 . ?
C59 N7 1.337(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.522(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.512(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C66 1.381(6) . ?
C62 C63 1.388(6) . ?
C63 C64 1.386(6) . ?
C63 H63 0.9500 . ?
C64 N8 1.338(5) . ?
C64 H64 0.9500 . ?
C65 N8 1.340(5) . ?
C65 C66 1.380(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Cu1 N1 1.997(4) . ?
Cu1 Fe1 2.5278(8) . ?
Cu1 Fe2 2.5364(9) . ?
Cu1 Fe1' 2.548(6) . ?
Cu1 Fe3 2.5527(9) . ?
Cu1 Fe3' 2.576(6) . ?
Cu1 Fe2' 2.610(6) . ?
Cu2 N5 2.022(3) . ?
Cu2 N3 2.029(4) . ?
Cu2 N2 2.043(3) . ?
Cu2 S1 2.3434(11) 3_576 ?
Cu3 N4 2.027(3) 1_544 ?
Cu3 N6 2.030(3) . ?
Cu3 N7 2.046(4) . ?
Cu3 S2 2.2817(11) 3_665 ?
Cu4 N8 1.985(4) . ?
Cu4 Fe5 2.4676(8) . ?
Cu4 Fe6 2.5362(8) . ?
Cu4 Fe4 2.6072(8) . ?
Fe1 S1 2.1931(12) . ?
Fe1 Fe2 2.6371(9) . ?
Fe1 Fe3 2.6418(9) . ?
Fe2 S1 2.1827(12) . ?
Fe2 Fe3 2.6309(9) . ?
Fe3 S1 2.2024(12) . ?
Fe1' S1 2.113(6) . ?
Fe1' Fe3' 2.639(8) . ?
Fe1' Fe2' 2.664(8) . ?
Fe2' S1 2.232(6) . ?
Fe2' Fe3' 2.637(8) . ?
Fe3' S1 2.155(6) . ?
Fe4 S2 2.1952(11) . ?
Fe4 Fe6 2.6356(8) . ?
Fe4 Fe5 2.6579(8) . ?
Fe5 S2 2.1826(12) . ?
Fe5 Fe6 2.6542(8) . ?
Fe6 S2 2.1926(12) . ?
N4 Cu3 2.027(3) 1_566 ?
S1 Cu2 2.3435(11) 3_576 ?
S2 Cu3 2.2818(11) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 167.2(5) . . ?
O1 C1 Fe1' 151.8(6) . . ?
O1 C1 Cu1 116.3(4) . . ?
Fe1 C1 Cu1 75.96(18) . . ?
Fe1' C1 Cu1 74.6(2) . . ?
O2 C2 Fe1 175.7(4) . . ?
O2 C2 Fe1' 152.7(4) . . ?
O3 C3 Fe1 175.9(5) . . ?
O3 C3 Fe2' 119.1(5) . . ?
O4 C4 Fe2 167.2(4) . . ?
O4 C4 Fe2' 145.1(5) . . ?
O4 C4 Cu1 118.3(4) . . ?
Fe2 C4 Cu1 74.55(17) . . ?
Fe2' C4 Cu1 76.5(2) . . ?
O5 C5 Fe2 176.8(7) . . ?
O6 C6 Fe2 174.3(9) . . ?
O7 C7 Fe3' 145.7(5) . . ?
O7 C7 Fe3 177.5(5) . . ?
O8 C8 Fe3 174.6(5) . . ?
O8 C8 Fe1' 125.8(5) . . ?
O9 C9 Fe3 167.4(5) . . ?
O9 C9 Fe3' 147.6(6) . . ?
O9 C9 Cu1 115.6(4) . . ?
Fe3 C9 Cu1 76.97(18) . . ?
Fe3' C9 Cu1 72.6(2) . . ?
O10 C10 Fe4 168.6(4) . . ?
O10 C10 Cu4 113.5(3) . . ?
Fe4 C10 Cu4 77.92(15) . . ?
O11 C11 Fe4 177.1(4) . . ?
O12 C12 Fe4 177.6(4) . . ?
O13 C13 Fe5 170.8(4) . . ?
O13 C13 Cu4 118.5(3) . . ?
Fe5 C13 Cu4 70.57(15) . . ?
O14 C14 Fe5 176.9(6) . . ?
O15 C15 Fe5 176.6(6) . . ?
O16 C16 Fe6 178.5(5) . . ?
O17 C17 Fe6 179.0(4) . . ?
O18 C18 Fe6 166.5(4) . . ?
O18 C18 Cu4 116.3(4) . . ?
Fe6 C18 Cu4 77.15(18) . . ?
N1 C19 C20 123.9(5) . . ?
N1 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 115.9(5) . . ?
C20 C21 C24 118.4(5) . . ?
C22 C21 C24 125.7(5) . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N1 C23 C22 123.4(5) . . ?
N1 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C25 C24 C21 119.4(5) . . ?
C25 C24 H24A 107.5 . . ?
C21 C24 H24A 107.5 . . ?
C25 C24 H24B 107.5 . . ?
C21 C24 H24B 107.5 . . ?
H24A C24 H24B 107.0 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25A 107.3 . . ?
C26 C25 H25A 107.3 . . ?
C24 C25 H25B 107.3 . . ?
C26 C25 H25B 107.3 . . ?
H25A C25 H25B 106.9 . . ?
C27 C26 C30 117.7(4) . . ?
C27 C26 C25 119.1(5) . . ?
C30 C26 C25 123.2(6) . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 N2 124.0(5) . . ?
C27 C28 H28 118.0 . . ?
N2 C28 H28 118.0 . . ?
N2 C29 C30 122.9(4) . . ?
N2 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C26 C30 C29 118.9(5) . . ?
C26 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N3 C31 C32 123.3(4) . . ?
N3 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 117.0(4) . . ?
C34 C33 C36 121.3(4) . . ?
C32 C33 C36 121.5(4) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N3 C35 C34 123.1(4) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C33 C36 C37 108.9(4) . . ?
C33 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
C33 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 113.0(4) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C42 115.9(4) . . ?
C39 C38 C37 122.4(4) . . ?
C42 C38 C37 121.6(4) . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N4 C40 C39 124.1(4) . . ?
N4 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
N4 C41 C42 121.9(4) . . ?
N4 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C38 121.3(4) . . ?
C41 C42 H42 119.3 . . ?
C38 C42 H42 119.3 . . ?
N5 C43 C44 124.4(4) . . ?
N5 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 116.7(4) . . ?
C46 C45 C48 121.6(5) . . ?
C44 C45 C48 121.3(4) . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N5 C47 C46 123.7(4) . . ?
N5 C47 H47 118.1 . . ?
C46 C47 H47 118.1 . . ?
C45 C48 C49 108.0(4) . . ?
C45 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
C45 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C50 C49 C48 114.7(4) . . ?
C50 C49 H49A 108.6 . . ?
C48 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C48 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C54 115.9(4) . . ?
C51 C50 C49 121.7(5) . . ?
C54 C50 C49 122.3(5) . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
N6 C52 C51 123.1(5) . . ?
N6 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
N6 C53 C54 122.9(5) . . ?
N6 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C50 C54 C53 120.9(5) . . ?
C50 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
N7 C55 C56 123.8(4) . . ?
N7 C55 H55 118.1 . . ?
C56 C55 H55 118.1 . . ?
C57 C56 C55 120.8(4) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 116.2(4) . . ?
C56 C57 C60 119.6(4) . . ?
C58 C57 C60 124.2(4) . . ?
C57 C58 C59 119.8(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
N7 C59 C58 123.6(4) . . ?
N7 C59 H59 118.2 . . ?
C58 C59 H59 118.2 . . ?
C57 C60 C61 116.4(4) . . ?
C57 C60 H60A 108.2 . . ?
C61 C60 H60A 108.2 . . ?
C57 C60 H60B 108.2 . . ?
C61 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C62 C61 C60 116.4(4) . . ?
C62 C61 H61A 108.2 . . ?
C60 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
C60 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
C66 C62 C63 116.3(4) . . ?
C66 C62 C61 120.2(4) . . ?
C63 C62 C61 123.4(4) . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
N8 C64 C63 123.4(4) . . ?
N8 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
N8 C65 C66 123.1(4) . . ?
N8 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C65 C66 C62 120.7(4) . . ?
C65 C66 H66 119.7 . . ?
C62 C66 H66 119.7 . . ?
N1 Cu1 C9 107.50(17) . . ?
N1 Cu1 C1 102.42(16) . . ?
C9 Cu1 C1 109.8(2) . . ?
N1 Cu1 C4 97.92(17) . . ?
C9 Cu1 C4 120.9(2) . . ?
C1 Cu1 C4 115.49(19) . . ?
N1 Cu1 Fe1 140.44(10) . . ?
C9 Cu1 Fe1 102.71(13) . . ?
C1 Cu1 Fe1 42.19(12) . . ?
C4 Cu1 Fe1 87.69(12) . . ?
N1 Cu1 Fe2 139.19(11) . . ?
C9 Cu1 Fe2 91.69(17) . . ?
C1 Cu1 Fe2 104.32(12) . . ?
C4 Cu1 Fe2 42.41(13) . . ?
Fe1 Cu1 Fe2 62.76(2) . . ?
N1 Cu1 Fe1' 146.26(16) . . ?
C9 Cu1 Fe1' 82.0(2) . . ?
C1 Cu1 Fe1' 45.07(18) . . ?
C4 Cu1 Fe1' 104.66(18) . . ?
N1 Cu1 Fe3 149.28(11) . . ?
C9 Cu1 Fe3 42.34(13) . . ?
C1 Cu1 Fe3 87.44(14) . . ?
C4 Cu1 Fe3 103.95(13) . . ?
Fe1 Cu1 Fe3 62.66(2) . . ?
Fe2 Cu1 Fe3 62.26(2) . . ?
N1 Cu1 Fe3' 147.64(17) . . ?
C9 Cu1 Fe3' 49.6(2) . . ?
C1 Cu1 Fe3' 106.99(19) . . ?
C4 Cu1 Fe3' 81.49(19) . . ?
Fe1' Cu1 Fe3' 61.99(18) . . ?
N1 Cu1 Fe2' 135.76(17) . . ?
C9 Cu1 Fe2' 110.6(2) . . ?
C1 Cu1 Fe2' 85.17(18) . . ?
C4 Cu1 Fe2' 42.52(17) . . ?
Fe1' Cu1 Fe2' 62.17(18) . . ?
Fe3' Cu1 Fe2' 61.11(19) . . ?
N5 Cu2 N3 116.99(14) . . ?
N5 Cu2 N2 110.43(14) . . ?
N3 Cu2 N2 111.74(14) . . ?
N5 Cu2 S1 108.51(11) . 3_576 ?
N3 Cu2 S1 104.81(11) . 3_576 ?
N2 Cu2 S1 103.23(10) . 3_576 ?
N4 Cu3 N6 115.32(14) 1_544 . ?
N4 Cu3 N7 107.45(14) 1_544 . ?
N6 Cu3 N7 110.82(14) . . ?
N4 Cu3 S2 105.85(10) 1_544 3_665 ?
N6 Cu3 S2 106.55(11) . 3_665 ?
N7 Cu3 S2 110.74(10) . 3_665 ?
N8 Cu4 C18 107.41(17) . . ?
N8 Cu4 C10 101.20(15) . . ?
C18 Cu4 C10 105.30(18) . . ?
N8 Cu4 C13 101.24(15) . . ?
C18 Cu4 C13 143.18(18) . . ?
C10 Cu4 C13 90.99(15) . . ?
N8 Cu4 Fe5 136.37(11) . . ?
C18 Cu4 Fe5 101.06(15) . . ?
C10 Cu4 Fe5 102.32(12) . . ?
C13 Cu4 Fe5 42.50(11) . . ?
N8 Cu4 Fe6 150.47(10) . . ?
C18 Cu4 Fe6 43.15(13) . . ?
C10 Cu4 Fe6 91.61(12) . . ?
C13 Cu4 Fe6 105.06(11) . . ?
Fe5 Cu4 Fe6 64.05(2) . . ?
N8 Cu4 Fe4 141.11(10) . . ?
C18 Cu4 Fe4 97.25(13) . . ?
C10 Cu4 Fe4 42.17(11) . . ?
C13 Cu4 Fe4 72.86(11) . . ?
Fe5 Cu4 Fe4 63.10(2) . . ?
Fe6 Cu4 Fe4 61.63(2) . . ?
C1 Fe1 C2 94.0(2) . . ?
C1 Fe1 C3 99.0(3) . . ?
C2 Fe1 C3 102.1(2) . . ?
C1 Fe1 S1 150.62(19) . . ?
C2 Fe1 S1 92.33(14) . . ?
C3 Fe1 S1 107.64(18) . . ?
C1 Fe1 Cu1 61.85(16) . . ?
C2 Fe1 Cu1 147.72(14) . . ?
C3 Fe1 Cu1 102.67(15) . . ?
S1 Fe1 Cu1 99.52(4) . . ?
C1 Fe1 Fe2 119.74(17) . . ?
C2 Fe1 Fe2 144.34(14) . . ?
C3 Fe1 Fe2 84.66(17) . . ?
S1 Fe1 Fe2 52.76(3) . . ?
Cu1 Fe1 Fe2 58.78(2) . . ?
C1 Fe1 Fe3 97.64(18) . . ?
C2 Fe1 Fe3 107.86(14) . . ?
C3 Fe1 Fe3 144.41(17) . . ?
S1 Fe1 Fe3 53.22(3) . . ?
Cu1 Fe1 Fe3 59.13(2) . . ?
Fe2 Fe1 Fe3 59.78(3) . . ?
C6 Fe2 C4 106.2(4) . . ?
C6 Fe2 C5 98.6(5) . . ?
C4 Fe2 C5 87.6(3) . . ?
C6 Fe2 S1 102.6(3) . . ?
C4 Fe2 S1 150.64(18) . . ?
C5 Fe2 S1 94.2(2) . . ?
C6 Fe2 Cu1 114.0(4) . . ?
C4 Fe2 Cu1 63.05(15) . . ?
C5 Fe2 Cu1 140.5(3) . . ?
S1 Fe2 Cu1 99.54(4) . . ?
C6 Fe2 Fe3 88.0(3) . . ?
C4 Fe2 Fe3 121.18(15) . . ?
C5 Fe2 Fe3 147.6(2) . . ?
S1 Fe2 Fe3 53.48(3) . . ?
Cu1 Fe2 Fe3 59.18(2) . . ?
C6 Fe2 Fe1 147.1(3) . . ?
C4 Fe2 Fe1 98.05(17) . . ?
C5 Fe2 Fe1 104.4(3) . . ?
S1 Fe2 Fe1 53.12(3) . . ?
Cu1 Fe2 Fe1 58.46(2) . . ?
Fe3 Fe2 Fe1 60.20(2) . . ?
C7 Fe3 C9 93.5(3) . . ?
C7 Fe3 C8 100.8(2) . . ?
C9 Fe3 C8 98.0(3) . . ?
C7 Fe3 S1 95.94(18) . . ?
C9 Fe3 S1 154.8(2) . . ?
C8 Fe3 S1 103.05(15) . . ?
C7 Fe3 Cu1 141.12(18) . . ?
C9 Fe3 Cu1 60.70(17) . . ?
C8 Fe3 Cu1 110.67(17) . . ?
S1 Fe3 Cu1 98.52(4) . . ?
C7 Fe3 Fe2 105.27(17) . . ?
C9 Fe3 Fe2 102.2(2) . . ?
C8 Fe3 Fe2 145.74(17) . . ?
S1 Fe3 Fe2 52.79(3) . . ?
Cu1 Fe3 Fe2 58.57(2) . . ?
C7 Fe3 Fe1 148.76(18) . . ?
C9 Fe3 Fe1 115.81(18) . . ?
C8 Fe3 Fe1 86.31(17) . . ?
S1 Fe3 Fe1 52.89(3) . . ?
Cu1 Fe3 Fe1 58.21(2) . . ?
Fe2 Fe3 Fe1 60.02(3) . . ?
C2 Fe1' C1 89.6(3) . . ?
C2 Fe1' S1 94.7(3) . . ?
C1 Fe1' S1 146.4(4) . . ?
C2 Fe1' C8 109.4(3) . . ?
C1 Fe1' C8 114.5(4) . . ?
S1 Fe1' C8 95.4(3) . . ?
C2 Fe1' Cu1 144.8(3) . . ?
C1 Fe1' Cu1 60.4(2) . . ?
S1 Fe1' Cu1 101.1(2) . . ?
C8 Fe1' Cu1 100.2(3) . . ?
C2 Fe1' Fe3' 146.9(3) . . ?
C1 Fe1' Fe3' 119.8(3) . . ?
S1 Fe1' Fe3' 52.52(18) . . ?
C8 Fe1' Fe3' 73.8(3) . . ?
Cu1 Fe1' Fe3' 59.52(18) . . ?
C2 Fe1' Fe2' 107.8(3) . . ?
C1 Fe1' Fe2' 92.8(3) . . ?
S1 Fe1' Fe2' 54.24(19) . . ?
C8 Fe1' Fe2' 133.3(3) . . ?
Cu1 Fe1' Fe2' 60.05(18) . . ?
Fe3' Fe1' Fe2' 59.6(2) . . ?
C4 Fe2' C3 112.1(4) . . ?
C4 Fe2' S1 142.2(4) . . ?
C3 Fe2' S1 97.9(3) . . ?
C4 Fe2' Cu1 60.9(2) . . ?
C3 Fe2' Cu1 93.2(3) . . ?
S1 Fe2' Cu1 96.1(2) . . ?
C4 Fe2' Fe3' 90.7(3) . . ?
C3 Fe2' Fe3' 129.9(3) . . ?
S1 Fe2' Fe3' 51.72(18) . . ?
Cu1 Fe2' Fe3' 58.81(18) . . ?
C4 Fe2' Fe1' 118.7(3) . . ?
C3 Fe2' Fe1' 70.3(3) . . ?
S1 Fe2' Fe1' 50.20(17) . . ?
Cu1 Fe2' Fe1' 57.78(17) . . ?
Fe3' Fe2' Fe1' 59.7(2) . . ?
C7 Fe3' C9 84.3(3) . . ?
C7 Fe3' S1 97.8(3) . . ?
C9 Fe3' S1 133.8(3) . . ?
C7 Fe3' Cu1 139.6(4) . . ?
C9 Fe3' Cu1 57.8(2) . . ?
S1 Fe3' Cu1 99.1(2) . . ?
C7 Fe3' Fe2' 151.7(4) . . ?
C9 Fe3' Fe2' 117.8(3) . . ?
S1 Fe3' Fe2' 54.41(18) . . ?
Cu1 Fe3' Fe2' 60.07(18) . . ?
C7 Fe3' Fe1' 108.2(3) . . ?
C9 Fe3' Fe1' 84.2(3) . . ?
S1 Fe3' Fe1' 51.10(18) . . ?
Cu1 Fe3' Fe1' 58.49(17) . . ?
Fe2' Fe3' Fe1' 60.7(2) . . ?
C12 Fe4 C11 97.0(2) . . ?
C12 Fe4 C10 96.2(2) . . ?
C11 Fe4 C10 95.5(2) . . ?
C12 Fe4 S2 105.48(14) . . ?
C11 Fe4 S2 96.05(14) . . ?
C10 Fe4 S2 153.87(14) . . ?
C12 Fe4 Cu4 118.39(15) . . ?
C11 Fe4 Cu4 137.41(14) . . ?
C10 Fe4 Cu4 59.90(14) . . ?
S2 Fe4 Cu4 96.36(4) . . ?
C12 Fe4 Fe6 153.70(15) . . ?
C11 Fe4 Fe6 100.10(13) . . ?
C10 Fe4 Fe6 101.81(14) . . ?
S2 Fe4 Fe6 53.04(3) . . ?
Cu4 Fe4 Fe6 57.86(2) . . ?
C12 Fe4 Fe5 95.36(15) . . ?
C11 Fe4 Fe5 148.26(14) . . ?
C10 Fe4 Fe5 112.04(14) . . ?
S2 Fe4 Fe5 52.40(3) . . ?
Cu4 Fe4 Fe5 55.89(2) . . ?
Fe6 Fe4 Fe5 60.19(2) . . ?
C14 Fe5 C13 94.9(2) . . ?
C14 Fe5 C15 96.8(3) . . ?
C13 Fe5 C15 102.4(2) . . ?
C14 Fe5 S2 97.81(19) . . ?
C13 Fe5 S2 130.57(14) . . ?
C15 Fe5 S2 123.01(19) . . ?
C14 Fe5 Cu4 159.79(18) . . ?
C13 Fe5 Cu4 66.93(14) . . ?
C15 Fe5 Cu4 79.4(2) . . ?
S2 Fe5 Cu4 100.88(4) . . ?
C14 Fe5 Fe6 140.47(17) . . ?
C13 Fe5 Fe6 123.88(13) . . ?
C15 Fe5 Fe6 82.93(18) . . ?
S2 Fe5 Fe6 52.82(3) . . ?
Cu4 Fe5 Fe6 59.23(2) . . ?
C14 Fe5 Fe4 127.7(2) . . ?
C13 Fe5 Fe4 82.08(14) . . ?
C15 Fe5 Fe4 134.97(19) . . ?
S2 Fe5 Fe4 52.84(3) . . ?
Cu4 Fe5 Fe4 61.02(2) . . ?
Fe6 Fe5 Fe4 59.49(2) . . ?
C16 Fe6 C18 94.1(3) . . ?
C16 Fe6 C17 100.1(2) . . ?
C18 Fe6 C17 94.6(2) . . ?
C16 Fe6 S2 99.88(18) . . ?
C18 Fe6 S2 158.21(16) . . ?
C17 Fe6 S2 99.19(14) . . ?
C16 Fe6 Cu4 127.08(18) . . ?
C18 Fe6 Cu4 59.70(15) . . ?
C17 Fe6 Cu4 125.06(14) . . ?
S2 Fe6 Cu4 98.51(4) . . ?
C16 Fe6 Fe4 152.25(18) . . ?
C18 Fe6 Fe4 110.01(17) . . ?
C17 Fe6 Fe4 91.58(14) . . ?
S2 Fe6 Fe4 53.13(3) . . ?
Cu4 Fe6 Fe4 60.51(2) . . ?
C16 Fe6 Fe5 99.69(17) . . ?
C18 Fe6 Fe5 108.85(16) . . ?
C17 Fe6 Fe5 147.89(14) . . ?
S2 Fe6 Fe5 52.48(3) . . ?
Cu4 Fe6 Fe5 56.72(2) . . ?
Fe4 Fe6 Fe5 60.32(2) . . ?
C23 N1 C19 115.6(4) . . ?
C23 N1 Cu1 125.0(3) . . ?
C19 N1 Cu1 119.2(3) . . ?
C29 N2 C28 116.2(4) . . ?
C29 N2 Cu2 122.0(3) . . ?
C28 N2 Cu2 119.8(3) . . ?
C31 N3 C35 116.6(4) . . ?
C31 N3 Cu2 121.7(3) . . ?
C35 N3 Cu2 119.3(3) . . ?
C40 N4 C41 117.0(4) . . ?
C40 N4 Cu3 122.6(3) . 1_566 ?
C41 N4 Cu3 119.5(3) . 1_566 ?
C43 N5 C47 115.7(4) . . ?
C43 N5 Cu2 119.9(3) . . ?
C47 N5 Cu2 123.9(3) . . ?
C52 N6 C53 116.4(4) . . ?
C52 N6 Cu3 121.7(3) . . ?
C53 N6 Cu3 119.8(3) . . ?
C55 N7 C59 115.7(4) . . ?
C55 N7 Cu3 121.5(3) . . ?
C59 N7 Cu3 121.9(3) . . ?
C64 N8 C65 116.6(4) . . ?
C64 N8 Cu4 123.5(3) . . ?
C65 N8 Cu4 119.9(3) . . ?
Fe1' S1 Fe3' 76.4(2) . . ?
Fe2 S1 Fe1 74.12(4) . . ?
Fe2 S1 Fe3 73.73(4) . . ?
Fe1 S1 Fe3 73.89(4) . . ?
Fe1' S1 Fe2' 75.6(2) . . ?
Fe3' S1 Fe2' 73.9(2) . . ?
Fe1' S1 Cu2 130.72(16) . 3_576 ?
Fe3' S1 Cu2 141.18(16) . 3_576 ?
Fe2 S1 Cu2 139.51(5) . 3_576 ?
Fe1 S1 Cu2 129.87(5) . 3_576 ?
Fe3 S1 Cu2 138.21(5) . 3_576 ?
Fe2' S1 Cu2 133.22(16) . 3_576 ?
Fe5 S2 Fe6 74.69(4) . . ?
Fe5 S2 Fe4 74.76(4) . . ?
Fe6 S2 Fe4 73.83(4) . . ?
Fe5 S2 Cu3 142.96(5) . 3_665 ?
Fe6 S2 Cu3 133.20(5) . 3_665 ?
Fe4 S2 Cu3 130.09(5) . 3_665 ?

_refine_diff_density_max         1.238
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.078

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

data_1-bpee-2D-1
_database_code_depnum_ccdc_archive 'CCDC 2321672'
loop_
_audit_author_name
_audit_author_address
'Yu-Huei Li'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H46 Cu4 Fe6 N10 O18 S2'
_chemical_formula_sum            'C70 H46 Cu4 Fe6 N10 O18 S2'
_chemical_formula_weight         1968.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   10.1738(6)
_cell_length_b                   22.2440(14)
_cell_length_c                   39.699(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.936(2)
_cell_angle_gamma                90
_cell_volume                     8979.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7534
_cell_measurement_theta_min      2.202
_cell_measurement_theta_max      22.546

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.975
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7833
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43235
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7920
_reflns_number_gt                4516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+85.0332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7920
_refine_ls_number_parameters     528
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1775(10) 0.3991(5) 0.3748(3) 0.061(3) Uani 1 1 d . . . . .
C2 C 0.4098(12) 0.3639(6) 0.3851(3) 0.085(4) Uani 1 1 d . . . . .
C3 C 0.3266(9) 0.4535(5) 0.4221(2) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.2674(10) 0.5762(6) 0.3992(2) 0.066(3) Uani 1 1 d . . . . .
C5 C 0.2538(9) 0.5948(5) 0.3304(3) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.0955(9) 0.5204(5) 0.3603(3) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.3383(9) 0.4975(5) 0.2794(2) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.1479(10) 0.4368(5) 0.3054(3) 0.062(3) Uani 1 1 d . . . . .
C9 C 0.3854(10) 0.3865(6) 0.3051(3) 0.065(3) Uani 1 1 d . . . . .
C10 C 0.6648(9) 0.4274(5) 0.4561(2) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.5731 0.4287 0.4597 0.081 Uiso 1 1 calc R U . . .
C11 C 0.7480(10) 0.4249(6) 0.4836(2) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.7138 0.4253 0.5055 0.083 Uiso 1 1 calc R U . . .
C12 C 0.8840(9) 0.4219(5) 0.4795(2) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.9246(10) 0.4217(6) 0.4466(2) 0.069(3) Uani 1 1 d . . . . .
H13 H 1.0155 0.4189 0.4422 0.083 Uiso 1 1 calc R U . . .
C14 C 0.8337(10) 0.4256(5) 0.4205(2) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.8648 0.4265 0.3982 0.080 Uiso 1 1 calc R U . . .
C15 C 0.9745(9) 0.4181(5) 0.5088(2) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.9369 0.4188 0.5304 0.071 Uiso 1 1 calc R U . . .
C16 C 1.1037(10) 0.4138(5) 0.5080(2) 0.065(3) Uani 1 1 d . . . . .
H16 H 1.1399 0.4122 0.4863 0.079 Uiso 1 1 calc R U . . .
C17 C 0.8026(9) 0.5889(5) 0.4635(2) 0.051(2) Uani 1 1 d . . . . .
C18 C 0.8364(10) 0.5859(5) 0.4301(2) 0.069(3) Uani 1 1 d . . . . .
H18 H 0.9260 0.5819 0.4245 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7389(11) 0.5888(5) 0.4049(2) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.7651 0.5872 0.3822 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5812(10) 0.5967(5) 0.4430(2) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.4915 0.6015 0.4482 0.083 Uiso 1 1 calc R U . . .
C21 C 0.6704(10) 0.5936(6) 0.4692(2) 0.080(4) Uani 1 1 d . . . . .
H21 H 0.6412 0.5947 0.4917 0.096 Uiso 1 1 calc R U . . .
C22 C 0.5597(10) 0.7111(5) 0.3394(3) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.5380 0.7279 0.3605 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5983(10) 0.7492(5) 0.3147(3) 0.069(3) Uani 1 1 d . . . . .
H23 H 0.6017 0.7911 0.3190 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6315(10) 0.7284(7) 0.2843(3) 0.076(4) Uani 1 1 d . . . . .
C25 C 0.6260(9) 0.6677(7) 0.2795(2) 0.073(4) Uani 1 1 d . . . . .
H25 H 0.6504 0.6510 0.2586 0.087 Uiso 1 1 calc R U . . .
C26 C 0.5840(10) 0.6295(5) 0.3054(2) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.5792 0.5874 0.3015 0.075 Uiso 1 1 calc R U . . .
C27 C 0.6673(14) 0.7767(10) 0.2606(3) 0.055(5) Uani 0.66(3) 1 d D . P A 1
H27 H 0.6730 0.8168 0.2687 0.066 Uiso 0.66(3) 1 calc R U P A 1
C28 C 0.6912(14) 0.7664(9) 0.2293(4) 0.056(5) Uani 0.66(3) 1 d D . P A 1
H28 H 0.6857 0.7265 0.2208 0.068 Uiso 0.66(3) 1 calc R U P A 1
C27' C 0.680(2) 0.8014(10) 0.2446(8) 0.032(8) Uiso 0.34(3) 1 d D . P A 2
H27' H 0.6530 0.8295 0.2610 0.038 Uiso 0.34(3) 1 calc R U P A 2
C28' C 0.688(3) 0.7431(11) 0.2480(11) 0.055(11) Uiso 0.34(3) 1 d D . P A 2
H28' H 0.7206 0.7151 0.2322 0.066 Uiso 0.34(3) 1 calc R U P A 2
C29 C 0.7273(10) 0.8166(8) 0.2066(3) 0.081(4) Uani 1 1 d . . . . .
C30 C 0.7489(10) 0.8769(7) 0.2106(3) 0.076(4) Uani 1 1 d . . . . .
H30 H 0.7360 0.8948 0.2320 0.091 Uiso 1 1 calc R U . . .
C31 C 0.7109(9) 0.4126(6) 0.3157(2) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.6962 0.4542 0.3120 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7167(10) 0.3322(5) 0.3504(3) 0.066(3) Uani 1 1 d . . . . .
H32 H 0.7069 0.3149 0.3721 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7432(11) 0.7955(6) 0.1760(4) 0.088(4) Uani 1 1 d . . . . .
H33 H 0.7271 0.7541 0.1717 0.105 Uiso 1 1 calc R U . . .
C34 C 0.483(2) 0.1842(13) 0.3574(13) 0.097(13) Uani 0.5 1 d . . P . .
C35 C 0.446(2) 0.1928(12) 0.3290(8) 0.090(10) Uani 0.5 1 d . . P . .
H35A H 0.5164 0.2115 0.3165 0.135 Uiso 0.5 1 calc R U P . .
H35B H 0.3692 0.2196 0.3288 0.135 Uiso 0.5 1 calc R U P . .
H35C H 0.4211 0.1544 0.3185 0.135 Uiso 0.5 1 calc R U P . .
C36 C 0.326(3) 0.7394(11) 0.4266(7) 0.089(9) Uani 0.5 1 d . . P . .
C37 C 0.222(3) 0.7437(11) 0.4500(7) 0.107(10) Uani 0.5 1 d . . P . .
H37A H 0.1499 0.7166 0.4430 0.160 Uiso 0.5 1 calc R U P . .
H37B H 0.1889 0.7852 0.4505 0.160 Uiso 0.5 1 calc R U P . .
H37C H 0.2551 0.7324 0.4726 0.160 Uiso 0.5 1 calc R U P . .
Cu1 Cu 0.58862(11) 0.43409(6) 0.38301(3) 0.0494(3) Uani 1 1 d . . . . .
Cu2 Cu 0.48641(12) 0.59349(6) 0.37056(3) 0.0594(4) Uani 1 1 d . U . . .
Fe1 Fe 0.33165(12) 0.43115(6) 0.38035(3) 0.0481(4) Uani 1 1 d . . . . .
Fe2 Fe 0.26464(12) 0.53821(6) 0.36048(3) 0.0439(4) Uani 1 1 d . . . . .
Fe3 Fe 0.31226(12) 0.45571(7) 0.31629(3) 0.0475(4) Uani 1 1 d . . . . .
N1 N 0.7036(7) 0.4282(4) 0.42447(17) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.6092(7) 0.5936(4) 0.41059(17) 0.0501(19) Uani 1 1 d . . . . .
N3 N 0.5507(7) 0.6516(4) 0.33567(16) 0.0478(19) Uani 1 1 d . . . . .
N4 N 0.6924(7) 0.3897(4) 0.34629(18) 0.051(2) Uani 1 1 d . . . . .
N5 N 0.527(3) 0.1790(11) 0.3851(9) 0.107(10) Uani 0.5 1 d . . P . .
N6 N 0.405(3) 0.7357(16) 0.4122(8) 0.162(16) Uani 0.5 1 d . . P . .
O1 O 0.0755(9) 0.3737(4) 0.3740(2) 0.104(2) Uani 1 1 d . . . . .
O2 O 0.4477(9) 0.3129(4) 0.3897(2) 0.104(2) Uani 1 1 d . . . . .
O3 O 0.3190(8) 0.4669(4) 0.45049(18) 0.094(3) Uani 1 1 d . . . . .
O4 O 0.2552(8) 0.6005(4) 0.4249(2) 0.094(3) Uani 1 1 d . . . . .
O5 O 0.2404(7) 0.6319(4) 0.3099(2) 0.082(2) Uani 1 1 d . . . . .
O6 O -0.0157(7) 0.5131(4) 0.3607(2) 0.098(3) Uani 1 1 d . . . . .
O7 O 0.3502(8) 0.5228(4) 0.25466(19) 0.095(3) Uani 1 1 d . . . . .
O8 O 0.0417(8) 0.4233(4) 0.2977(2) 0.098(3) Uani 1 1 d . . . . .
O9 O 0.4301(8) 0.3407(4) 0.2975(2) 0.100(3) Uani 1 1 d . . . . .
S1 S 0.4570(2) 0.49480(11) 0.35177(5) 0.0427(5) Uani 1 1 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
C1 O1 1.181(12) . ?
C1 Fe1 1.731(11) . ?
C2 O2 1.211(13) . ?
C2 Fe1 1.701(13) . ?
C2 Cu1 2.401(13) . ?
C3 O3 1.171(12) . ?
C3 Fe1 1.733(11) . ?
C4 O4 1.168(11) . ?
C4 Fe2 1.752(10) . ?
C5 O5 1.164(11) . ?
C5 Fe2 1.736(10) . ?
C6 O6 1.144(11) . ?
C6 Fe2 1.766(10) . ?
C7 O7 1.141(11) . ?
C7 Fe3 1.763(11) . ?
C8 O8 1.153(11) . ?
C8 Fe3 1.764(10) . ?
C9 O9 1.159(12) . ?
C9 Fe3 1.774(12) . ?
C10 N1 1.329(11) . ?
C10 C11 1.358(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(12) . ?
C12 C15 1.460(12) . ?
C13 C14 1.368(13) . ?
C13 H13 0.9500 . ?
C14 N1 1.340(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.319(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.456(12) 5_766 ?
C16 H16 0.9500 . ?
C17 C21 1.376(13) . ?
C17 C18 1.380(12) . ?
C17 C16 1.457(12) 5_766 ?
C18 C19 1.387(13) . ?
C18 H18 0.9500 . ?
C19 N2 1.351(12) . ?
C19 H19 0.9500 . ?
C20 N2 1.328(11) . ?
C20 C21 1.359(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N3 1.334(12) . ?
C22 C23 1.363(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.345(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(17) . ?
C24 C27 1.48(2) . ?
C24 C28' 1.60(4) . ?
C25 C26 1.412(14) . ?
C25 H25 0.9500 . ?
C26 N3 1.351(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.295(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.49(2) . ?
C28 H28 0.9500 . ?
C27' C28' 1.307(19) . ?
C27' C29 1.63(3) . ?
C27' H27' 0.9500 . ?
C28' H28' 0.9500 . ?
C29 C33 1.319(18) . ?
C29 C30 1.368(18) . ?
C30 C31 1.386(15) 4_655 ?
C30 H30 0.9500 . ?
C31 N4 1.334(12) . ?
C31 C30 1.386(15) 4_645 ?
C31 H31 0.9500 . ?
C32 N4 1.311(13) . ?
C32 C33 1.401(15) 4_645 ?
C32 H32 0.9500 . ?
C33 C32 1.401(15) 4_655 ?
C33 H33 0.9500 . ?
C34 N5 1.18(4) . ?
C34 C35 1.19(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N6 1.01(3) . ?
C36 C37 1.44(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cu1 N1 1.991(7) . ?
Cu1 N4 2.078(7) . ?
Cu1 S1 2.246(2) . ?
Cu1 Fe1 2.6138(17) . ?
Cu2 N2 1.988(7) . ?
Cu2 N3 2.019(7) . ?
Cu2 S1 2.335(3) . ?
Cu2 Fe2 2.5888(17) . ?
Fe1 S1 2.239(3) . ?
Fe1 Fe2 2.5926(19) . ?
Fe1 Fe3 2.6018(17) . ?
Fe2 S1 2.219(2) . ?
Fe2 Fe3 2.5954(18) . ?
Fe3 S1 2.183(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
O1 C1 Fe1 173.0(10) . . ?
O2 C2 Fe1 170.5(11) . . ?
O2 C2 Cu1 112.1(9) . . ?
Fe1 C2 Cu1 77.1(5) . . ?
O3 C3 Fe1 177.2(10) . . ?
O4 C4 Fe2 172.9(9) . . ?
O5 C5 Fe2 176.8(9) . . ?
O6 C6 Fe2 175.1(10) . . ?
O7 C7 Fe3 176.4(10) . . ?
O8 C8 Fe3 178.0(10) . . ?
O9 C9 Fe3 178.3(9) . . ?
N1 C10 C11 124.2(9) . . ?
N1 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 120.1(9) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 115.8(9) . . ?
C13 C12 C15 123.4(9) . . ?
C11 C12 C15 120.8(8) . . ?
C14 C13 C12 120.0(9) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N1 C14 C13 124.0(9) . . ?
N1 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C16 C15 C12 126.0(9) . . ?
C16 C15 H15 117.0 . . ?
C12 C15 H15 117.0 . . ?
C15 C16 C17 127.6(9) . 5_766 ?
C15 C16 H16 116.2 . . ?
C17 C16 H16 116.2 5_766 . ?
C21 C17 C18 116.0(8) . . ?
C21 C17 C16 119.5(8) . 5_766 ?
C18 C17 C16 124.5(9) . 5_766 ?
C17 C18 C19 119.7(10) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 124.2(9) . . ?
N2 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N2 C20 C21 125.4(10) . . ?
N2 C20 H20 117.3 . . ?
C21 C20 H20 117.3 . . ?
C20 C21 C17 120.6(9) . . ?
C20 C21 H21 119.7 . . ?
C17 C21 H21 119.7 . . ?
N3 C22 C23 123.9(10) . . ?
N3 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C24 C23 C22 121.2(12) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 117.1(10) . . ?
C23 C24 C27 113.3(14) . . ?
C25 C24 C27 129.7(13) . . ?
C23 C24 C28' 147.7(16) . . ?
C25 C24 C28' 95.1(14) . . ?
C24 C25 C26 120.3(10) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N3 C26 C25 121.4(11) . . ?
N3 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C24 123(2) . . ?
C28 C27 H27 118.7 . . ?
C24 C27 H27 118.7 . . ?
C27 C28 C29 120(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28' C27' C29 106(3) . . ?
C28' C27' H27' 126.8 . . ?
C29 C27' H27' 126.8 . . ?
C27' C28' C24 106(3) . . ?
C27' C28' H28' 127.1 . . ?
C24 C28' H28' 127.1 . . ?
C33 C29 C30 115.5(11) . . ?
C33 C29 C28 109.4(15) . . ?
C30 C29 C28 135.1(14) . . ?
C33 C29 C27' 145.9(16) . . ?
C30 C29 C27' 98.4(14) . . ?
C29 C30 C31 121.7(11) . 4_655 ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 4_655 . ?
N4 C31 C30 121.5(12) . 4_645 ?
N4 C31 H31 119.3 . . ?
C30 C31 H31 119.3 4_645 . ?
N4 C32 C33 122.2(11) . 4_645 ?
N4 C32 H32 118.9 . . ?
C33 C32 H32 118.9 4_645 . ?
C29 C33 C32 122.1(13) . 4_655 ?
C29 C33 H33 119.0 . . ?
C32 C33 H33 119.0 4_655 . ?
N5 C34 C35 175(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 C37 174(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 Cu1 N4 104.5(3) . . ?
N1 Cu1 S1 145.0(2) . . ?
N4 Cu1 S1 101.9(2) . . ?
N1 Cu1 C2 110.7(4) . . ?
N4 Cu1 C2 96.9(4) . . ?
S1 Cu1 C2 88.4(3) . . ?
N1 Cu1 Fe1 126.2(2) . . ?
N4 Cu1 Fe1 119.4(2) . . ?
S1 Cu1 Fe1 54.24(7) . . ?
C2 Cu1 Fe1 39.4(3) . . ?
N2 Cu2 N3 109.8(3) . . ?
N2 Cu2 S1 109.1(2) . . ?
N3 Cu2 S1 115.1(2) . . ?
N2 Cu2 Fe2 130.2(2) . . ?
N3 Cu2 Fe2 119.9(2) . . ?
S1 Cu2 Fe2 53.28(6) . . ?
C2 Fe1 C1 94.0(6) . . ?
C2 Fe1 C3 100.0(6) . . ?
C1 Fe1 C3 100.6(4) . . ?
C2 Fe1 S1 109.9(4) . . ?
C1 Fe1 S1 136.5(4) . . ?
C3 Fe1 S1 109.8(4) . . ?
C2 Fe1 Fe2 163.4(4) . . ?
C1 Fe1 Fe2 96.4(4) . . ?
C3 Fe1 Fe2 90.7(4) . . ?
S1 Fe1 Fe2 54.09(7) . . ?
C2 Fe1 Fe3 108.3(4) . . ?
C1 Fe1 Fe3 85.6(3) . . ?
C3 Fe1 Fe3 150.6(4) . . ?
S1 Fe1 Fe3 52.97(7) . . ?
Fe2 Fe1 Fe3 59.96(5) . . ?
C2 Fe1 Cu1 63.5(4) . . ?
C1 Fe1 Cu1 156.4(4) . . ?
C3 Fe1 Cu1 90.9(3) . . ?
S1 Fe1 Cu1 54.48(7) . . ?
Fe2 Fe1 Cu1 103.99(6) . . ?
Fe3 Fe1 Cu1 94.42(5) . . ?
C5 Fe2 C4 104.6(5) . . ?
C5 Fe2 C6 97.0(5) . . ?
C4 Fe2 C6 95.6(5) . . ?
C5 Fe2 S1 104.1(3) . . ?
C4 Fe2 S1 111.0(3) . . ?
C6 Fe2 S1 140.0(3) . . ?
C5 Fe2 Cu2 78.3(3) . . ?
C4 Fe2 Cu2 69.4(4) . . ?
C6 Fe2 Cu2 162.1(3) . . ?
S1 Fe2 Cu2 57.48(7) . . ?
C5 Fe2 Fe1 152.3(3) . . ?
C4 Fe2 Fe1 100.4(4) . . ?
C6 Fe2 Fe1 92.4(3) . . ?
S1 Fe2 Fe1 54.81(7) . . ?
Cu2 Fe2 Fe1 99.81(6) . . ?
C5 Fe2 Fe3 93.2(3) . . ?
C4 Fe2 Fe3 159.3(4) . . ?
C6 Fe2 Fe3 92.5(3) . . ?
S1 Fe2 Fe3 53.24(7) . . ?
Cu2 Fe2 Fe3 105.00(6) . . ?
Fe1 Fe2 Fe3 60.20(5) . . ?
C7 Fe3 C8 95.2(5) . . ?
C7 Fe3 C9 99.9(5) . . ?
C8 Fe3 C9 97.7(5) . . ?
C7 Fe3 S1 102.1(3) . . ?
C8 Fe3 S1 150.0(3) . . ?
C9 Fe3 S1 103.2(3) . . ?
C7 Fe3 Fe2 103.1(4) . . ?
C8 Fe3 Fe2 97.9(3) . . ?
C9 Fe3 Fe2 150.8(3) . . ?
S1 Fe3 Fe2 54.52(7) . . ?
C7 Fe3 Fe1 156.2(3) . . ?
C8 Fe3 Fe1 103.3(3) . . ?
C9 Fe3 Fe1 92.6(4) . . ?
S1 Fe3 Fe1 54.97(7) . . ?
Fe2 Fe3 Fe1 59.85(5) . . ?
C10 N1 C14 115.8(8) . . ?
C10 N1 Cu1 126.7(6) . . ?
C14 N1 Cu1 117.5(6) . . ?
C20 N2 C19 114.1(8) . . ?
C20 N2 Cu2 128.6(6) . . ?
C19 N2 Cu2 117.2(6) . . ?
C22 N3 C26 116.1(9) . . ?
C22 N3 Cu2 125.6(7) . . ?
C26 N3 Cu2 118.3(7) . . ?
C32 N4 C31 117.0(9) . . ?
C32 N4 Cu1 118.3(7) . . ?
C31 N4 Cu1 123.1(7) . . ?
Fe3 S1 Fe2 72.24(8) . . ?
Fe3 S1 Fe1 72.06(8) . . ?
Fe2 S1 Fe1 71.10(8) . . ?
Fe3 S1 Cu1 119.56(12) . . ?
Fe2 S1 Cu1 133.47(10) . . ?
Fe1 S1 Cu1 71.28(8) . . ?
Fe3 S1 Cu2 131.08(11) . . ?
Fe2 S1 Cu2 69.24(8) . . ?
Fe1 S1 Cu2 120.11(10) . . ?
Cu1 S1 Cu2 108.74(9) . . ?

_refine_diff_density_max         1.168
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.113



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

data_1-bpee-2D-2
_database_code_depnum_ccdc_archive 'CCDC 2321674'
loop_
_audit_author_name
_audit_author_address
'Yu-Huei Li'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H60 Cu4 Fe6 N12 O18 S2'
_chemical_formula_sum            'C90 H60 Cu4 Fe6 N12 O18 S2'
_chemical_formula_weight         2250.88

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'
S S 0.1246 0.1234 '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                   11.7021(4)
_cell_length_b                   12.1401(4)
_cell_length_c                   19.7195(7)
_cell_angle_alpha                102.2990(10)
_cell_angle_beta                 91.3490(10)
_cell_angle_gamma                107.8670(10)
_cell_volume                     2593.21(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.267
_cell_measurement_theta_max      25.076

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.721
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70646
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         25.143
_diffrn_reflns_theta_full        25.143
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9229
_reflns_number_gt                7909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+3.0714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9229
_refine_ls_number_parameters     589
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2907(2) 0.1386(3) 0.16644(15) 0.0370(7) Uani 1 1 d . . . . .
C2 C 0.3457(3) -0.0586(3) 0.10311(15) 0.0404(7) Uani 1 1 d . . . . .
C3 C 0.1458(3) -0.0729(3) 0.17279(15) 0.0376(7) Uani 1 1 d . . . . .
C4 C 0.3669(3) -0.2278(2) 0.19124(15) 0.0367(6) Uani 1 1 d . . . . .
C5 C 0.2137(3) -0.1763(3) 0.28535(14) 0.0363(6) Uani 1 1 d . . . . .
C6 C 0.4293(2) -0.1586(2) 0.33160(15) 0.0367(6) Uani 1 1 d . . . . .
C7 C 0.1717(3) 0.0551(3) 0.31839(18) 0.0576(9) Uani 1 1 d . . . . .
C8 C 0.3673(3) 0.0770(3) 0.40241(16) 0.0410(7) Uani 1 1 d . . . . .
C9 C 0.3699(3) 0.2430(3) 0.33109(16) 0.0449(7) Uani 1 1 d . . . . .
C10 C 0.7048(2) 0.3405(2) 0.36781(13) 0.0296(6) Uani 1 1 d . . . . .
H10 H 0.6350 0.2832 0.3775 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7725(2) 0.4298(2) 0.42256(14) 0.0342(6) Uani 1 1 d . . . . .
H11 H 0.7488 0.4327 0.4685 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8748(2) 0.5153(2) 0.41076(14) 0.0314(6) Uani 1 1 d . . . . .
C13 C 0.9022(3) 0.5071(2) 0.34171(15) 0.0392(7) Uani 1 1 d . . . . .
H13 H 0.9704 0.5644 0.3305 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8296(3) 0.4153(2) 0.28997(15) 0.0388(7) Uani 1 1 d . . . . .
H14 H 0.8494 0.4118 0.2433 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9498(3) 0.6077(2) 0.46968(14) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.9206 0.6097 0.5143 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0530(3) 0.6873(2) 0.46613(15) 0.0380(7) Uani 1 1 d . . . . .
H16 H 1.0806 0.6873 0.4212 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1303(2) 0.7766(2) 0.52518(14) 0.0329(6) Uani 1 1 d . . . . .
C18 C 1.0926(2) 0.8023(2) 0.59150(14) 0.0335(6) Uani 1 1 d . . . . .
H18 H 1.0122 0.7640 0.6001 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8271(2) 0.1163(2) 0.35539(14) 0.0320(6) Uani 1 1 d . . . . .
H19 H 0.8548 0.0998 0.3106 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6777(3) 0.0812(2) 0.42742(14) 0.0367(6) Uani 1 1 d . . . . .
H20 H 0.5976 0.0397 0.4349 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2475(3) 0.8388(3) 0.51630(15) 0.0400(7) Uani 1 1 d . . . . .
H21 H 1.2766 0.8265 0.4717 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6788(3) -0.2055(2) 0.16764(15) 0.0388(7) Uani 1 1 d . . . . .
H22 H 0.6290 -0.1888 0.1351 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7455(3) -0.2801(3) 0.14249(16) 0.0412(7) Uani 1 1 d . . . . .
H23 H 0.7429 -0.3111 0.0938 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8157(2) -0.3086(2) 0.18910(16) 0.0383(7) Uani 1 1 d . . . . .
C25 C 0.8175(3) -0.2592(3) 0.25835(17) 0.0486(8) Uani 1 1 d . . . . .
H25 H 0.8652 -0.2761 0.2919 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7503(3) -0.1847(3) 0.27944(17) 0.0460(8) Uani 1 1 d . . . . .
H26 H 0.7529 -0.1518 0.3279 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8910(3) -0.3862(3) 0.16639(16) 0.0430(7) Uani 1 1 d . . . . .
H27 H 0.9590 -0.3766 0.1971 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8718(3) -0.4664(3) 0.10790(17) 0.0458(7) Uani 1 1 d . . . . .
H28 H 0.8021 -0.4786 0.0779 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9501(3) -0.5398(3) 0.08456(16) 0.0424(7) Uani 1 1 d . . . . .
C30 C 0.9089(3) -0.6386(3) 0.03013(17) 0.0483(8) Uani 1 1 d . . . . .
H30 H 0.8288 -0.6624 0.0089 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9848(3) -0.7025(3) 0.00674(17) 0.0541(9) Uani 1 1 d . . . . .
H31 H 0.9535 -0.7705 -0.0307 0.065 Uiso 1 1 calc R U . . .
C32 C 1.1384(3) -0.5816(3) 0.0850(2) 0.0610(10) Uani 1 1 d . . . . .
H32 H 1.2190 -0.5605 0.1050 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0685(3) -0.5111(3) 0.11245(19) 0.0554(9) Uani 1 1 d . . . . .
H33 H 1.1017 -0.4437 0.1500 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5587(2) 0.3899(2) 0.18681(13) 0.0301(6) Uani 1 1 d . . . . .
H34 H 0.5638 0.4145 0.2362 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5265(2) 0.4588(2) 0.14763(13) 0.0293(6) Uani 1 1 d . . . . .
H35 H 0.5086 0.5281 0.1701 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5200(2) 0.4273(2) 0.07536(13) 0.0276(5) Uani 1 1 d . . . . .
C37 C 0.4917(2) 0.5035(2) 0.03361(13) 0.0314(6) Uani 1 1 d . . . . .
H37 H 0.4590 0.5627 0.0563 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5441(3) 0.3224(2) 0.04648(13) 0.0353(6) Uani 1 1 d . . . . .
H38 H 0.5397 0.2955 -0.0027 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5741(3) 0.2579(2) 0.08935(13) 0.0348(6) Uani 1 1 d . . . . .
H39 H 0.5893 0.1863 0.0683 0.042 Uiso 1 1 calc R U . . .
C40 C 0.8666(3) 0.1554(3) 0.17150(17) 0.0456(8) Uani 1 1 d . . . . .
H40 H 0.9046 0.2135 0.2127 0.055 Uiso 1 1 calc R U . . .
C41 C 0.9385(3) 0.1137(4) 0.1239(2) 0.0611(10) Uani 1 1 d . . . . .
H41 H 1.0239 0.1428 0.1331 0.073 Uiso 1 1 calc R U . . .
C42 C 0.8851(4) 0.0290(4) 0.0627(2) 0.0735(9) Uani 1 1 d . . . . .
C43 C 0.9510(4) -0.0191(4) 0.0064(2) 0.0735(9) Uani 1 1 d . . . . .
H43 H 0.9054 -0.0928 -0.0237 0.088 Uiso 1 1 calc R U . . .
C44 C 0.7623(4) -0.0116(3) 0.05399(17) 0.0578(10) Uani 1 1 d . . . . .
H44 H 0.7219 -0.0711 0.0138 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6968(3) 0.0328(3) 0.10282(15) 0.0433(7) Uani 1 1 d . . . . .
H45 H 0.6113 0.0026 0.0949 0.052 Uiso 1 1 calc R U . . .
Cu1 Cu 0.63889(3) 0.19217(3) 0.22125(2) 0.02518(8) Uani 1 1 d . U . . .
Cu2 Cu 0.59403(3) -0.04023(3) 0.27593(2) 0.02981(8) Uani 1 1 d . . . . .
Fe1 Fe 0.30319(3) 0.00518(3) 0.18339(2) 0.02670(9) Uani 1 1 d . . . . .
Fe2 Fe 0.36169(3) -0.11642(3) 0.26413(2) 0.02503(9) Uani 1 1 d . . . . .
Fe3 Fe 0.32982(3) 0.08659(3) 0.31709(2) 0.02987(9) Uani 1 1 d . . . . .
N1 N 0.73237(19) 0.33053(18) 0.30184(11) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.71216(19) 0.05916(19) 0.36329(11) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.68125(19) -0.15623(19) 0.23512(12) 0.0331(5) Uani 1 1 d . . . . .
N4 N 1.0981(3) -0.6766(3) 0.03241(15) 0.0559(7) Uani 1 1 d . . . . .
N5 N 0.58327(19) 0.29008(18) 0.15900(10) 0.0272(5) Uani 1 1 d . . . . .
N6 N 0.7461(2) 0.1166(2) 0.16125(11) 0.0331(5) Uani 1 1 d . . . . .
O1 O 0.2777(2) 0.2236(2) 0.15463(14) 0.0589(6) Uani 1 1 d . . . . .
O2 O 0.3761(3) -0.0991(3) 0.05102(12) 0.0724(8) Uani 1 1 d . . . . .
O3 O 0.0431(2) -0.1208(2) 0.16396(13) 0.0614(7) Uani 1 1 d . . . . .
O4 O 0.3679(2) -0.3039(2) 0.14482(12) 0.0608(7) Uani 1 1 d . . . . .
O5 O 0.11949(19) -0.2253(2) 0.29980(12) 0.0572(6) Uani 1 1 d . . . . .
O6 O 0.4610(2) -0.1949(2) 0.37565(13) 0.0643(7) Uani 1 1 d . . . . .
O7 O 0.0701(2) 0.0397(3) 0.32105(18) 0.1016(12) Uani 1 1 d . . . . .
O8 O 0.3903(3) 0.0719(2) 0.45847(12) 0.0666(7) Uani 1 1 d . . . . .
O9 O 0.4019(3) 0.3455(2) 0.34140(15) 0.0766(8) Uani 1 1 d . . . . .
S1 S 0.47242(5) 0.06369(5) 0.25100(3) 0.02219(12) Uani 1 1 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
C1 O1 1.158(3) . ?
C1 Fe1 1.769(3) . ?
C2 O2 1.155(4) . ?
C2 Fe1 1.762(3) . ?
C3 O3 1.153(3) . ?
C3 Fe1 1.778(3) . ?
C4 O4 1.157(3) . ?
C4 Fe2 1.768(3) . ?
C5 O5 1.156(3) . ?
C5 Fe2 1.759(3) . ?
C6 O6 1.156(3) . ?
C6 Fe2 1.774(3) . ?
C6 Cu2 2.461(3) . ?
C7 O7 1.149(4) . ?
C7 Fe3 1.773(3) . ?
C8 O8 1.150(4) . ?
C8 Fe3 1.765(3) . ?
C9 O9 1.155(4) . ?
C9 Fe3 1.768(3) . ?
C10 N1 1.337(3) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C15 1.474(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 N1 1.344(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.309(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.470(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.384(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.378(4) 2_766 ?
C18 H18 0.9500 . ?
C19 N2 1.341(3) . ?
C19 C18 1.378(4) 2_766 ?
C19 H19 0.9500 . ?
C20 N2 1.334(3) . ?
C20 C21 1.384(4) 2_766 ?
C20 H20 0.9500 . ?
C21 C20 1.384(4) 2_766 ?
C21 H21 0.9500 . ?
C22 N3 1.333(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(4) . ?
C24 C27 1.489(4) . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 N3 1.342(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.305(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.480(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 C33 1.389(5) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9500 . ?
C31 N4 1.326(4) . ?
C31 H31 0.9500 . ?
C32 N4 1.327(4) . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N5 1.338(3) . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C38 1.394(4) . ?
C36 C37 1.464(3) . ?
C37 C37 1.333(5) 2_665 ?
C37 H37 0.9500 . ?
C38 C39 1.374(4) . ?
C38 H38 0.9500 . ?
C39 N5 1.338(3) . ?
C39 H39 0.9500 . ?
C40 N6 1.338(4) . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C44 1.362(6) . ?
C42 C43 1.486(5) . ?
C43 C43 1.155(8) 2_755 ?
C43 H43 0.9500 . ?
C44 C45 1.368(4) . ?
C44 H44 0.9500 . ?
C45 N6 1.343(4) . ?
C45 H45 0.9500 . ?
Cu1 N6 2.032(2) . ?
Cu1 N1 2.049(2) . ?
Cu1 N5 2.098(2) . ?
Cu1 S1 2.2697(7) . ?
Cu2 N3 2.027(2) . ?
Cu2 N2 2.077(2) . ?
Cu2 S1 2.2785(7) . ?
Cu2 Fe2 2.5764(5) . ?
Fe1 S1 2.1938(7) . ?
Fe1 Fe3 2.5861(5) . ?
Fe1 Fe2 2.5986(5) . ?
Fe2 S1 2.2462(7) . ?
Fe2 Fe3 2.6057(5) . ?
Fe3 S1 2.1893(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 177.2(2) . . ?
O2 C2 Fe1 178.5(3) . . ?
O3 C3 Fe1 177.1(3) . . ?
O4 C4 Fe2 177.4(3) . . ?
O5 C5 Fe2 173.3(3) . . ?
O6 C6 Fe2 172.5(3) . . ?
O6 C6 Cu2 114.4(2) . . ?
Fe2 C6 Cu2 72.90(10) . . ?
O7 C7 Fe3 176.9(3) . . ?
O8 C8 Fe3 178.7(3) . . ?
O9 C9 Fe3 176.5(3) . . ?
N1 C10 C11 123.3(3) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 116.7(2) . . ?
C11 C12 C15 120.1(2) . . ?
C13 C12 C15 123.1(3) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N1 C14 C13 123.7(3) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C12 126.0(3) . . ?
C16 C15 H15 117.0 . . ?
C12 C15 H15 117.0 . . ?
C15 C16 C17 126.1(3) . . ?
C15 C16 H16 117.0 . . ?
C17 C16 H16 117.0 . . ?
C21 C17 C18 116.8(2) . . ?
C21 C17 C16 119.7(3) . . ?
C18 C17 C16 123.4(3) . . ?
C19 C18 C17 119.5(3) 2_766 . ?
C19 C18 H18 120.2 2_766 . ?
C17 C18 H18 120.2 . . ?
N2 C19 C18 123.7(3) . 2_766 ?
N2 C19 H19 118.1 . . ?
C18 C19 H19 118.1 2_766 . ?
N2 C20 C21 123.5(3) . 2_766 ?
N2 C20 H20 118.3 . . ?
C21 C20 H20 118.3 2_766 . ?
C17 C21 C20 119.9(3) . 2_766 ?
C17 C21 H21 120.1 . . ?
C20 C21 H21 120.1 2_766 . ?
N3 C22 C23 123.3(3) . . ?
N3 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 C27 119.8(3) . . ?
C23 C24 C27 122.7(3) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N3 C26 C25 123.5(3) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C28 C27 C24 125.6(3) . . ?
C28 C27 H27 117.2 . . ?
C24 C27 H27 117.2 . . ?
C27 C28 C29 125.2(3) . . ?
C27 C28 H28 117.4 . . ?
C29 C28 H28 117.4 . . ?
C30 C29 C33 116.5(3) . . ?
C30 C29 C28 120.1(3) . . ?
C33 C29 C28 123.2(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N4 C31 C30 125.1(3) . . ?
N4 C31 H31 117.5 . . ?
C30 C31 H31 117.5 . . ?
N4 C32 C33 123.4(3) . . ?
N4 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C29 C33 C32 119.7(3) . . ?
C29 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N5 C34 C35 123.4(2) . . ?
N5 C34 H34 118.3 . . ?
C35 C34 H34 118.3 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C38 116.2(2) . . ?
C35 C36 C37 120.4(2) . . ?
C38 C36 C37 123.4(2) . . ?
C37 C37 C36 125.2(3) 2_665 . ?
C37 C37 H37 117.4 2_665 . ?
C36 C37 H37 117.4 . . ?
C39 C38 C36 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C36 C38 H38 120.1 . . ?
N5 C39 C38 123.8(2) . . ?
N5 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
N6 C40 C41 122.4(3) . . ?
N6 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C44 C42 C41 116.8(3) . . ?
C44 C42 C43 117.8(4) . . ?
C41 C42 C43 125.4(4) . . ?
C43 C43 C42 130.0(7) 2_755 . ?
C43 C43 H43 115.0 2_755 . ?
C42 C43 H43 115.0 . . ?
C42 C44 C45 120.4(4) . . ?
C42 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N6 C45 C44 123.9(3) . . ?
N6 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
N6 Cu1 N1 113.65(9) . . ?
N6 Cu1 N5 103.81(8) . . ?
N1 Cu1 N5 98.52(8) . . ?
N6 Cu1 S1 115.78(7) . . ?
N1 Cu1 S1 114.32(6) . . ?
N5 Cu1 S1 108.50(6) . . ?
N3 Cu2 N2 100.22(9) . . ?
N3 Cu2 S1 145.13(7) . . ?
N2 Cu2 S1 109.29(6) . . ?
N3 Cu2 C6 103.81(9) . . ?
N2 Cu2 C6 100.11(9) . . ?
S1 Cu2 C6 89.18(7) . . ?
N3 Cu2 Fe2 117.91(6) . . ?
N2 Cu2 Fe2 128.89(6) . . ?
S1 Cu2 Fe2 54.702(18) . . ?
C6 Cu2 Fe2 41.15(7) . . ?
C2 Fe1 C1 100.92(14) . . ?
C2 Fe1 C3 100.38(14) . . ?
C1 Fe1 C3 96.11(13) . . ?
C2 Fe1 S1 101.90(9) . . ?
C1 Fe1 S1 103.79(9) . . ?
C3 Fe1 S1 146.53(9) . . ?
C2 Fe1 Fe3 154.50(9) . . ?
C1 Fe1 Fe3 93.31(9) . . ?
C3 Fe1 Fe3 99.01(9) . . ?
S1 Fe1 Fe3 53.760(19) . . ?
C2 Fe1 Fe2 101.05(10) . . ?
C1 Fe1 Fe2 152.36(9) . . ?
C3 Fe1 Fe2 96.22(9) . . ?
S1 Fe1 Fe2 55.118(19) . . ?
Fe3 Fe1 Fe2 60.340(14) . . ?
C5 Fe2 C4 100.94(13) . . ?
C5 Fe2 C6 94.37(13) . . ?
C4 Fe2 C6 100.72(14) . . ?
C5 Fe2 S1 134.10(10) . . ?
C4 Fe2 S1 110.18(9) . . ?
C6 Fe2 S1 111.34(9) . . ?
C5 Fe2 Cu2 159.67(9) . . ?
C4 Fe2 Cu2 88.33(9) . . ?
C6 Fe2 Cu2 65.95(9) . . ?
S1 Fe2 Cu2 55.886(18) . . ?
C5 Fe2 Fe1 94.51(9) . . ?
C4 Fe2 Fe1 91.10(10) . . ?
C6 Fe2 Fe1 163.59(9) . . ?
S1 Fe2 Fe1 53.247(19) . . ?
Cu2 Fe2 Fe1 103.452(16) . . ?
C5 Fe2 Fe3 83.67(10) . . ?
C4 Fe2 Fe3 150.68(10) . . ?
C6 Fe2 Fe3 107.83(10) . . ?
S1 Fe2 Fe3 53.016(19) . . ?
Cu2 Fe2 Fe3 97.137(16) . . ?
Fe1 Fe2 Fe3 59.592(14) . . ?
C8 Fe3 C9 98.95(14) . . ?
C8 Fe3 C7 99.72(16) . . ?
C9 Fe3 C7 97.87(16) . . ?
C8 Fe3 S1 109.91(10) . . ?
C9 Fe3 S1 97.28(10) . . ?
C7 Fe3 S1 143.98(11) . . ?
C8 Fe3 Fe1 151.36(10) . . ?
C9 Fe3 Fe1 106.14(10) . . ?
C7 Fe3 Fe1 90.43(11) . . ?
S1 Fe3 Fe1 53.923(19) . . ?
C8 Fe3 Fe2 91.34(10) . . ?
C9 Fe3 Fe2 152.32(10) . . ?
C7 Fe3 Fe2 105.66(11) . . ?
S1 Fe3 Fe2 55.041(19) . . ?
Fe1 Fe3 Fe2 60.068(14) . . ?
C10 N1 C14 116.6(2) . . ?
C10 N1 Cu1 123.58(17) . . ?
C14 N1 Cu1 119.81(18) . . ?
C20 N2 C19 116.5(2) . . ?
C20 N2 Cu2 123.57(18) . . ?
C19 N2 Cu2 119.52(17) . . ?
C22 N3 C26 116.4(2) . . ?
C22 N3 Cu2 125.96(19) . . ?
C26 N3 Cu2 117.62(19) . . ?
C31 N4 C32 115.9(3) . . ?
C34 N5 C39 116.5(2) . . ?
C34 N5 Cu1 121.80(17) . . ?
C39 N5 Cu1 121.67(17) . . ?
C40 N6 C45 116.5(3) . . ?
C40 N6 Cu1 123.6(2) . . ?
C45 N6 Cu1 119.37(19) . . ?
Fe3 S1 Fe1 72.32(2) . . ?
Fe3 S1 Fe2 71.94(2) . . ?
Fe1 S1 Fe2 71.63(2) . . ?
Fe3 S1 Cu1 133.66(3) . . ?
Fe1 S1 Cu1 119.12(3) . . ?
Fe2 S1 Cu1 153.16(3) . . ?
Fe3 S1 Cu2 120.81(3) . . ?
Fe1 S1 Cu2 130.56(3) . . ?
Fe2 S1 Cu2 69.41(2) . . ?
Cu1 S1 Cu2 87.06(2) . . ?

_refine_diff_density_max         1.448
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.058



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

data_1-bpee-2D-3
_database_code_depnum_ccdc_archive 'CCDC 2321673'
loop_
_audit_author_name
_audit_author_address
'Yu-Huei Li'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C106 H76 Cu4 Fe6 N16 O18 S2'
_chemical_formula_sum            'C106 H76 Cu4 Fe6 N16 O18 S2'
_chemical_formula_weight         2515.20

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'
S S 0.1246 0.1234 '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      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                   12.1657(5)
_cell_length_b                   12.5737(5)
_cell_length_c                   18.2632(8)
_cell_angle_alpha                87.7070(10)
_cell_angle_beta                 85.2870(10)
_cell_angle_gamma                69.3970(10)
_cell_volume                     2605.98(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9163
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.99

_exptl_crystal_description       prism
_exptl_crystal_colour            brown(dark)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.723
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61723
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_full        25.030
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9181
_reflns_number_gt                7224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+2.8950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9181
_refine_ls_number_parameters     694
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7344(3) 0.2375(3) 0.3022(2) 0.0480(9) Uani 1 1 d . . . . .
C2 C 0.5969(3) 0.2208(3) 0.1965(2) 0.0423(8) Uani 1 1 d . . . . .
C3 C 0.5239(4) 0.2456(3) 0.3415(2) 0.0508(10) Uani 1 1 d . . . . .
C4 C 0.5983(3) 0.4295(3) 0.41066(19) 0.0374(8) Uani 1 1 d . . . . .
C5 C 0.5954(3) 0.6248(3) 0.3413(2) 0.0470(9) Uani 1 1 d . . . . .
C6 C 0.7843(3) 0.4440(3) 0.31531(19) 0.0469(9) Uani 1 1 d . . . . .
C7 C 0.6724(3) 0.5778(3) 0.1620(2) 0.0464(9) Uani 1 1 d . . . . .
C8 C 0.7931(3) 0.3547(4) 0.1679(2) 0.0548(10) Uani 1 1 d . . . . .
C9 C 0.5988(3) 0.4214(3) 0.09899(19) 0.0407(8) Uani 1 1 d . . . . .
C10 C 0.3365(3) 0.3116(3) 0.1244(2) 0.0476(9) Uani 1 1 d . . . . .
H10 H 0.3992 0.3378 0.1094 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2894(4) 0.2675(3) 0.0720(2) 0.0649(13) Uani 1 1 d . . . . .
H11 H 0.3195 0.2642 0.0221 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1980(5) 0.2281(3) 0.0922(4) 0.0800(18) Uani 1 1 d . . . . .
C13 C 0.1625(4) 0.2332(4) 0.1645(4) 0.0797(16) Uani 1 1 d . . . . .
H13 H 0.1023 0.2045 0.1815 0.096 Uiso 1 1 calc R U . . .
C14 C 0.2113(3) 0.2788(3) 0.2132(3) 0.0572(11) Uani 1 1 d . . . . .
H14 H 0.1819 0.2823 0.2632 0.069 Uiso 1 1 calc R U . . .
C22 C 0.1312(3) 0.4947(3) 0.34463(18) 0.0400(8) Uani 1 1 d . . . . .
H22 H 0.1079 0.4848 0.2977 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0488(3) 0.5666(3) 0.39254(18) 0.0398(8) Uani 1 1 d . . . . .
H23 H -0.0289 0.6055 0.3784 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0790(3) 0.5826(3) 0.46198(18) 0.0363(8) Uani 1 1 d . . . . .
C25 C 0.1918(3) 0.5173(3) 0.47971(19) 0.0421(8) Uani 1 1 d . . . . .
H25 H 0.2152 0.5208 0.5277 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2699(3) 0.4479(3) 0.42853(19) 0.0414(8) Uani 1 1 d . . . . .
H26 H 0.3468 0.4050 0.4423 0.050 Uiso 1 1 calc R U . . .
C27 C -0.0009(3) 0.6664(3) 0.51405(19) 0.0411(8) Uani 1 1 d . . . . .
H27 H 0.0231 0.6644 0.5624 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1021(3) 0.7435(3) 0.4997(2) 0.0459(9) Uani 1 1 d . . . . .
H28 H -0.1278 0.7424 0.4521 0.055 Uiso 1 1 calc R U . . .
C29 C -0.1800(3) 0.8316(3) 0.5499(2) 0.0489(10) Uani 1 1 d . . . . .
C30 C -0.1508(4) 0.8487(3) 0.6190(2) 0.0574(11) Uani 1 1 d . . . . .
H30 H -0.0777 0.8026 0.6368 0.069 Uiso 1 1 calc R U . . .
C31 C -0.2314(5) 0.9355(3) 0.6619(2) 0.0668(13) Uani 1 1 d . . . . .
H31 H -0.2105 0.9453 0.7095 0.080 Uiso 1 1 calc R U . . .
C32 C -0.3586(4) 0.9898(4) 0.5749(3) 0.0785(15) Uani 1 1 d . . . . .
H32 H -0.4307 1.0398 0.5579 0.094 Uiso 1 1 calc R U . . .
C33 C -0.2860(4) 0.9055(4) 0.5276(3) 0.0711(13) Uani 1 1 d . . . . .
H33 H -0.3094 0.8989 0.4801 0.085 Uiso 1 1 calc R U . . .
C34 C 0.2439(3) 0.5774(3) 0.09863(17) 0.0367(8) Uani 1 1 d . . . . .
H34 H 0.3240 0.5635 0.0826 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1752(3) 0.5506(3) 0.05224(18) 0.0384(8) Uani 1 1 d . . . . .
H35 H 0.2070 0.5220 0.0048 0.046 Uiso 1 1 calc R U . . .
C36 C 0.0587(3) 0.5652(3) 0.07456(17) 0.0315(7) Uani 1 1 d . . . . .
C37 C 0.0178(3) 0.6140(3) 0.14284(18) 0.0359(8) Uani 1 1 d . . . . .
H37 H -0.0618 0.6284 0.1603 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0918(3) 0.6416(3) 0.18552(17) 0.0319(7) Uani 1 1 d . . . . .
H38 H 0.0606 0.6763 0.2316 0.038 Uiso 1 1 calc R U . . .
C39 C -0.0169(3) 0.5293(3) 0.03073(18) 0.0362(7) Uani 1 1 d . . . . .
H39 H -0.0974 0.5500 0.0479 0.043 Uiso 1 1 calc R U . . .
C40 C 0.2742(3) 0.7262(2) 0.38841(16) 0.0292(7) Uani 1 1 d . . . . .
H40 H 0.3458 0.6658 0.3963 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2152(3) 0.7944(2) 0.44679(16) 0.0305(7) Uani 1 1 d . . . . .
H41 H 0.2470 0.7803 0.4935 0.037 Uiso 1 1 calc R U . . .
C42 C 0.1101(3) 0.8831(2) 0.43831(16) 0.0273(7) Uani 1 1 d . . . . .
C43 C 0.0697(3) 0.8983(3) 0.36827(17) 0.0356(8) Uani 1 1 d . . . . .
H43 H -0.0021 0.9575 0.3590 0.043 Uiso 1 1 calc R U . . .
C44 C 0.1334(3) 0.8281(3) 0.31262(17) 0.0370(8) Uani 1 1 d . . . . .
H44 H 0.1040 0.8412 0.2652 0.044 Uiso 1 1 calc R U . . .
C45 C 0.0487(3) 0.9547(3) 0.50091(17) 0.0324(7) Uani 1 1 d . . . . .
H45 H 0.0816 0.9343 0.5471 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3951(3) 0.8534(3) 0.19849(17) 0.0350(7) Uani 1 1 d . . . . .
H46 H 0.3776 0.8659 0.2498 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4273(3) 0.9330(3) 0.15632(17) 0.0371(8) Uani 1 1 d . . . . .
H47 H 0.4319 0.9979 0.1790 0.045 Uiso 1 1 calc R U . . .
C48 C 0.4531(3) 0.9186(2) 0.08121(16) 0.0296(7) Uani 1 1 d . . . . .
C49 C 0.4435(3) 0.8219(3) 0.05253(17) 0.0417(9) Uani 1 1 d . . . . .
H49 H 0.4580 0.8081 0.0012 0.050 Uiso 1 1 calc R U . . .
C50 C 0.4130(3) 0.7465(3) 0.09844(17) 0.0436(9) Uani 1 1 d . . . . .
H50 H 0.4098 0.6798 0.0774 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4908(3) 1.0007(3) 0.03627(17) 0.0331(7) Uani 1 1 d . . . . .
H51 H 0.5031 1.0599 0.0613 0.040 Uiso 1 1 calc R U . . .
C52 C 0.7570(4) 0.8465(4) 0.2956(3) 0.0654(12) Uani 1 1 d . . . . .
C53 C 0.6443(5) 0.9356(4) 0.2920(4) 0.116(2) Uani 1 1 d . . . . .
H53A H 0.5828 0.9095 0.3155 0.174 Uiso 1 1 calc R U . . .
H53B H 0.6288 0.9555 0.2405 0.174 Uiso 1 1 calc R U . . .
H53C H 0.6445 1.0025 0.3176 0.174 Uiso 1 1 calc R U . . .
N1 N 0.2976(2) 0.3189(2) 0.19551(16) 0.0401(7) Uani 1 1 d . . . . .
N3 N 0.2433(2) 0.4371(2) 0.35969(15) 0.0370(6) Uani 1 1 d . . . . .
N4 N -0.3338(4) 1.0046(3) 0.6417(2) 0.0672(10) Uani 1 1 d . . . . .
N5 N 0.2051(2) 0.6222(2) 0.16558(13) 0.0293(6) Uani 1 1 d . . . . .
N6 N 0.2350(2) 0.7416(2) 0.32104(13) 0.0272(5) Uani 1 1 d . . . . .
N7 N 0.3875(2) 0.7600(2) 0.17067(13) 0.0297(6) Uani 1 1 d . . . . .
N8 N 0.8438(4) 0.7775(5) 0.2981(3) 0.1051(17) Uani 1 1 d . . . . .
O1 O 0.8251(3) 0.1830(2) 0.32320(17) 0.0725(9) Uani 1 1 d . . . . .
O2 O 0.6030(3) 0.1591(2) 0.14969(15) 0.0621(8) Uani 1 1 d . . . . .
O3 O 0.4921(3) 0.1952(3) 0.38786(19) 0.0832(10) Uani 1 1 d . . . . .
O4 O 0.5799(2) 0.3944(2) 0.46777(13) 0.0517(7) Uani 1 1 d . . . . .
O5 O 0.5724(3) 0.7185(3) 0.3566(2) 0.0808(10) Uani 1 1 d . . . . .
O6 O 0.8851(2) 0.4232(3) 0.31264(16) 0.0721(9) Uani 1 1 d . . . . .
O7 O 0.6931(3) 0.6596(3) 0.14731(18) 0.0717(9) Uani 1 1 d . . . . .
O8 O 0.8876(3) 0.2918(3) 0.15609(19) 0.0935(12) Uani 1 1 d . . . . .
O9 O 0.5675(3) 0.4017(3) 0.04475(14) 0.0653(8) Uani 1 1 d . . . . .
S1 S 0.48478(6) 0.49222(6) 0.25432(4) 0.02736(14) Uani 1 1 d . U . . .
Fe1 Fe 0.59308(4) 0.30681(4) 0.27155(2) 0.03214(12) Uani 1 1 d . . . . .
Fe2 Fe 0.62980(4) 0.47957(4) 0.32202(2) 0.03275(12) Uani 1 1 d . . . . .
Fe3 Fe 0.64708(4) 0.44875(4) 0.18189(2) 0.03355(12) Uani 1 1 d . . . . .
Cu1 Cu 0.36646(4) 0.38410(4) 0.27283(2) 0.04050(11) Uani 1 1 d . U . . .
Cu2 Cu 0.32231(3) 0.64835(3) 0.23157(2) 0.02615(9) Uani 1 1 d . U . . .
N2 N -0.0353(4) 0.0174(3) -0.15472(19) 0.0600(9) Uani 1 1 d . . . . .
C20 C -0.0958(4) 0.0795(3) -0.0979(3) 0.0630(12) Uani 1 1 d . . . . .
H20 H -0.1776 0.0919 -0.0910 0.076 Uiso 1 1 calc R U . . .
C19 C 0.0773(5) 0.0049(4) -0.1622(2) 0.0662(12) Uani 1 1 d . . . . .
H19 H 0.1235 -0.0385 -0.2025 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0705(5) 0.1126(3) -0.0576(3) 0.0682(14) Uani 1 1 d . . . . .
C21 C -0.0480(5) 0.1272(3) -0.0484(2) 0.0702(14) Uani 1 1 d . . . . .
H21 H -0.0958 0.1697 -0.0082 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1322(4) 0.0498(4) -0.1163(3) 0.0697(13) Uani 1 1 d . . . . .
H18 H 0.2138 0.0372 -0.1254 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1246(5) 0.1828(5) 0.0537(3) 0.0277(13) Uani 0.5 1 d . . P A 1
H15 H 0.0574 0.1724 0.0785 0.033 Uiso 0.5 1 calc R U P A 1
C16 C 0.1535(6) 0.1554(5) -0.0186(4) 0.0323(14) Uani 0.5 1 d . . P A 1
H16 H 0.2222 0.1625 -0.0437 0.039 Uiso 0.5 1 calc R U P A 1
C16' C 0.0860(8) 0.1639(7) 0.0125(5) 0.055(2) Uiso 0.5 1 d . . P A 2
H16' H 0.0287 0.1811 0.0530 0.066 Uiso 0.5 1 calc R U P A 2
C15' C 0.1795(8) 0.1818(7) 0.0125(6) 0.051(2) Uiso 0.5 1 d . . P A 2
H15' H 0.2348 0.1701 -0.0289 0.061 Uiso 0.5 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
C1 O1 1.162(4) . ?
C1 Fe1 1.759(4) . ?
C2 O2 1.157(4) . ?
C2 Fe1 1.768(4) . ?
C3 O3 1.159(4) . ?
C3 Fe1 1.771(4) . ?
C3 Cu1 2.479(4) . ?
C4 O4 1.152(4) . ?
C4 Fe2 1.775(4) . ?
C5 O5 1.152(4) . ?
C5 Fe2 1.767(4) . ?
C6 O6 1.158(4) . ?
C6 Fe2 1.767(4) . ?
C7 O7 1.159(4) . ?
C7 Fe3 1.774(4) . ?
C8 O8 1.151(4) . ?
C8 Fe3 1.758(4) . ?
C9 O9 1.155(4) . ?
C9 Fe3 1.757(4) . ?
C10 N1 1.341(5) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.352(8) . ?
C12 C15 1.453(7) . ?
C12 C15' 1.651(11) . ?
C13 C14 1.356(6) . ?
C13 H13 0.9500 . ?
C14 N1 1.328(5) . ?
C14 H14 0.9500 . ?
C22 N3 1.345(4) . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 C27 1.472(5) . ?
C25 C26 1.369(5) . ?
C25 H25 0.9500 . ?
C26 N3 1.347(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.311(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.471(5) . ?
C28 H28 0.9500 . ?
C29 C33 1.381(6) . ?
C29 C30 1.383(6) . ?
C30 C31 1.399(6) . ?
C30 H30 0.9500 . ?
C31 N4 1.316(6) . ?
C31 H31 0.9500 . ?
C32 N4 1.316(6) . ?
C32 C33 1.392(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N5 1.345(4) . ?
C34 C35 1.367(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(4) . ?
C36 C39 1.460(4) . ?
C37 C38 1.377(4) . ?
C37 H37 0.9500 . ?
C38 N5 1.334(4) . ?
C38 H38 0.9500 . ?
C39 C39 1.323(6) 2_565 ?
C39 H39 0.9500 . ?
C40 N6 1.338(4) . ?
C40 C41 1.379(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 C45 1.464(4) . ?
C43 C44 1.369(4) . ?
C43 H43 0.9500 . ?
C44 N6 1.344(4) . ?
C44 H44 0.9500 . ?
C45 C45 1.325(6) 2_576 ?
C45 H45 0.9500 . ?
C46 N7 1.333(4) . ?
C46 C47 1.383(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(4) . ?
C48 C51 1.467(4) . ?
C49 C50 1.368(4) . ?
C49 H49 0.9500 . ?
C50 N7 1.334(4) . ?
C50 H50 0.9500 . ?
C51 C51 1.325(6) 2_675 ?
C51 H51 0.9500 . ?
C52 N8 1.109(5) . ?
C52 C53 1.438(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N1 Cu1 2.035(3) . ?
N3 Cu1 2.049(3) . ?
N5 Cu2 2.058(2) . ?
N6 Cu2 2.041(2) . ?
N7 Cu2 2.086(2) . ?
S1 Fe2 2.1934(9) . ?
S1 Fe3 2.1946(9) . ?
S1 Fe1 2.2622(8) . ?
S1 Cu2 2.2961(8) . ?
S1 Cu1 2.3011(9) . ?
Fe1 Cu1 2.5791(6) . ?
Fe1 Fe2 2.5843(6) . ?
Fe1 Fe3 2.5908(7) . ?
Fe2 Fe3 2.5841(6) . ?
N2 C19 1.319(6) . ?
N2 C20 1.329(5) . ?
C20 C21 1.375(6) . ?
C20 H20 0.9500 . ?
C19 C18 1.366(6) . ?
C19 H19 0.9500 . ?
C17 C18 1.363(6) . ?
C17 C21 1.384(7) . ?
C17 C16' 1.510(10) . ?
C17 C16 1.532(9) . ?
C21 H21 0.9500 . ?
C18 H18 0.9500 . ?
C15 C16 1.364(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16' C15' 1.234(13) . ?
C16' H16' 0.9500 . ?
C15' H15' 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
O1 C1 Fe1 173.9(4) . . ?
O2 C2 Fe1 176.1(3) . . ?
O3 C3 Fe1 171.5(4) . . ?
O3 C3 Cu1 115.5(3) . . ?
Fe1 C3 Cu1 72.57(13) . . ?
O4 C4 Fe2 178.3(3) . . ?
O5 C5 Fe2 177.3(4) . . ?
O6 C6 Fe2 177.8(3) . . ?
O7 C7 Fe3 177.2(3) . . ?
O8 C8 Fe3 177.2(4) . . ?
O9 C9 Fe3 179.0(3) . . ?
N1 C10 C11 122.9(4) . . ?
N1 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 116.2(4) . . ?
C13 C12 C15 108.3(6) . . ?
C11 C12 C15 135.4(6) . . ?
C13 C12 C15' 143.2(6) . . ?
C11 C12 C15' 100.4(6) . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 124.3(5) . . ?
N1 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N3 C22 C23 124.1(3) . . ?
N3 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 116.3(3) . . ?
C25 C24 C27 120.6(3) . . ?
C23 C24 C27 123.1(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N3 C26 C25 123.4(3) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C28 C27 C24 125.9(3) . . ?
C28 C27 H27 117.0 . . ?
C24 C27 H27 117.0 . . ?
C27 C28 C29 126.5(4) . . ?
C27 C28 H28 116.7 . . ?
C29 C28 H28 116.7 . . ?
C33 C29 C30 116.7(4) . . ?
C33 C29 C28 120.0(4) . . ?
C30 C29 C28 123.3(4) . . ?
C29 C30 C31 118.4(4) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
N4 C31 C30 125.2(4) . . ?
N4 C31 H31 117.4 . . ?
C30 C31 H31 117.4 . . ?
N4 C32 C33 124.3(5) . . ?
N4 C32 H32 117.9 . . ?
C33 C32 H32 117.9 . . ?
C29 C33 C32 119.7(5) . . ?
C29 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N5 C34 C35 124.0(3) . . ?
N5 C34 H34 118.0 . . ?
C35 C34 H34 118.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 116.0(3) . . ?
C37 C36 C39 120.9(3) . . ?
C35 C36 C39 123.1(3) . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N5 C38 C37 123.5(3) . . ?
N5 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C39 C39 C36 125.8(4) 2_565 . ?
C39 C39 H39 117.1 2_565 . ?
C36 C39 H39 117.1 . . ?
N6 C40 C41 122.8(3) . . ?
N6 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 116.0(3) . . ?
C41 C42 C45 120.2(3) . . ?
C43 C42 C45 123.8(3) . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
N6 C44 C43 123.9(3) . . ?
N6 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
C45 C45 C42 126.0(4) 2_576 . ?
C45 C45 H45 117.0 2_576 . ?
C42 C45 H45 117.0 . . ?
N7 C46 C47 123.2(3) . . ?
N7 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C49 116.1(3) . . ?
C47 C48 C51 120.9(3) . . ?
C49 C48 C51 123.1(3) . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
N7 C50 C49 124.5(3) . . ?
N7 C50 H50 117.7 . . ?
C49 C50 H50 117.7 . . ?
C51 C51 C48 125.6(4) 2_675 . ?
C51 C51 H51 117.2 2_675 . ?
C48 C51 H51 117.2 . . ?
N8 C52 C53 179.7(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C14 N1 C10 115.6(3) . . ?
C14 N1 Cu1 121.4(3) . . ?
C10 N1 Cu1 123.0(2) . . ?
C22 N3 C26 115.7(3) . . ?
C22 N3 Cu1 117.7(2) . . ?
C26 N3 Cu1 123.8(2) . . ?
C32 N4 C31 115.6(4) . . ?
C38 N5 C34 116.0(3) . . ?
C38 N5 Cu2 124.6(2) . . ?
C34 N5 Cu2 119.3(2) . . ?
C40 N6 C44 116.4(2) . . ?
C40 N6 Cu2 124.5(2) . . ?
C44 N6 Cu2 119.0(2) . . ?
C46 N7 C50 116.1(3) . . ?
C46 N7 Cu2 123.4(2) . . ?
C50 N7 Cu2 120.2(2) . . ?
Fe2 S1 Fe3 72.16(3) . . ?
Fe2 S1 Fe1 70.88(3) . . ?
Fe3 S1 Fe1 71.07(3) . . ?
Fe2 S1 Cu2 128.64(4) . . ?
Fe3 S1 Cu2 121.45(4) . . ?
Fe1 S1 Cu2 157.89(4) . . ?
Fe2 S1 Cu1 124.18(4) . . ?
Fe3 S1 Cu1 125.57(4) . . ?
Fe1 S1 Cu1 68.82(3) . . ?
Cu2 S1 Cu1 89.66(3) . . ?
C1 Fe1 C2 100.78(16) . . ?
C1 Fe1 C3 93.46(18) . . ?
C2 Fe1 C3 100.36(18) . . ?
C1 Fe1 S1 132.75(13) . . ?
C2 Fe1 S1 113.27(11) . . ?
C3 Fe1 S1 110.60(12) . . ?
C1 Fe1 Cu1 159.27(13) . . ?
C2 Fe1 Cu1 88.62(11) . . ?
C3 Fe1 Cu1 66.51(13) . . ?
S1 Fe1 Cu1 56.30(2) . . ?
C1 Fe1 Fe2 80.69(12) . . ?
C2 Fe1 Fe2 149.43(12) . . ?
C3 Fe1 Fe2 110.07(13) . . ?
S1 Fe1 Fe2 53.32(2) . . ?
Cu1 Fe1 Fe2 100.58(2) . . ?
C1 Fe1 Fe3 97.19(13) . . ?
C2 Fe1 Fe3 89.79(12) . . ?
C3 Fe1 Fe3 163.67(12) . . ?
S1 Fe1 Fe3 53.25(2) . . ?
Cu1 Fe1 Fe3 101.32(2) . . ?
Fe2 Fe1 Fe3 59.912(18) . . ?
C5 Fe2 C6 96.03(17) . . ?
C5 Fe2 C4 99.76(16) . . ?
C6 Fe2 C4 104.11(16) . . ?
C5 Fe2 S1 99.81(12) . . ?
C6 Fe2 S1 140.83(12) . . ?
C4 Fe2 S1 108.12(11) . . ?
C5 Fe2 Fe3 110.53(13) . . ?
C6 Fe2 Fe3 86.96(11) . . ?
C4 Fe2 Fe3 146.53(11) . . ?
S1 Fe2 Fe3 53.94(2) . . ?
C5 Fe2 Fe1 155.35(12) . . ?
C6 Fe2 Fe1 105.67(12) . . ?
C4 Fe2 Fe1 86.36(11) . . ?
S1 Fe2 Fe1 55.80(2) . . ?
Fe3 Fe2 Fe1 60.169(18) . . ?
C9 Fe3 C8 96.60(17) . . ?
C9 Fe3 C7 102.54(17) . . ?
C8 Fe3 C7 98.33(18) . . ?
C9 Fe3 S1 101.59(11) . . ?
C8 Fe3 S1 145.02(14) . . ?
C7 Fe3 S1 106.41(12) . . ?
C9 Fe3 Fe2 154.44(11) . . ?
C8 Fe3 Fe2 101.45(12) . . ?
C7 Fe3 Fe2 92.64(12) . . ?
S1 Fe3 Fe2 53.90(2) . . ?
C9 Fe3 Fe1 101.95(11) . . ?
C8 Fe3 Fe1 91.53(14) . . ?
C7 Fe3 Fe1 152.28(12) . . ?
S1 Fe3 Fe1 55.68(2) . . ?
Fe2 Fe3 Fe1 59.919(18) . . ?
N1 Cu1 N3 108.47(11) . . ?
N1 Cu1 S1 127.81(9) . . ?
N3 Cu1 S1 113.22(8) . . ?
N1 Cu1 C3 116.34(12) . . ?
N3 Cu1 C3 97.41(12) . . ?
S1 Cu1 C3 88.14(10) . . ?
N1 Cu1 Fe1 115.42(8) . . ?
N3 Cu1 Fe1 129.44(8) . . ?
S1 Cu1 Fe1 54.87(2) . . ?
C3 Cu1 Fe1 40.92(9) . . ?
N6 Cu2 N5 110.50(10) . . ?
N6 Cu2 N7 103.12(10) . . ?
N5 Cu2 N7 104.12(10) . . ?
N6 Cu2 S1 115.98(7) . . ?
N5 Cu2 S1 116.02(7) . . ?
N7 Cu2 S1 105.33(7) . . ?
C19 N2 C20 115.1(4) . . ?
N2 C20 C21 124.4(4) . . ?
N2 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
N2 C19 C18 124.7(4) . . ?
N2 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?
C18 C17 C21 116.3(4) . . ?
C18 C17 C16' 142.3(6) . . ?
C21 C17 C16' 100.7(6) . . ?
C18 C17 C16 108.4(5) . . ?
C21 C17 C16 135.3(5) . . ?
C20 C21 C17 119.3(4) . . ?
C20 C21 H21 120.4 . . ?
C17 C21 H21 120.4 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C16 C15 C12 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C12 C15 H15 120.4 . . ?
C15 C16 C17 117.1(6) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C15' C16' C17 114.2(10) . . ?
C15' C16' H16' 122.9 . . ?
C17 C16' H16' 122.9 . . ?
C16' C15' C12 112.8(10) . . ?
C16' C15' H15' 123.6 . . ?
C12 C15' H15' 123.6 . . ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.068

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

data_1-dpy-1D
_database_code_depnum_ccdc_archive 'CCDC 2321675'
loop_
_audit_author_name
_audit_author_address
'Yu-Huei Li'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H48 Cu4 Fe6 N12 O18 S2'
_chemical_formula_sum            'C78 H48 Cu4 Fe6 N12 O18 S2'
_chemical_formula_weight         2094.66

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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.8904(3)
_cell_length_b                   17.0117(3)
_cell_length_c                   23.7088(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8022.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8848
_cell_measurement_theta_min      2.331
_cell_measurement_theta_max      24.794

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             4192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.217
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43878
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.718
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7050
_reflns_number_gt                5242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+3.4386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7050
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.71009(18) 0.3365(2) 0.42006(14) 0.0467(9) Uani 1 1 d . . . . .
C2 C 0.70645(16) 0.32056(19) 0.30668(13) 0.0403(8) Uani 1 1 d . . . . .
C3 C 0.61061(16) 0.26393(18) 0.37070(11) 0.0328(7) Uani 1 1 d . . . . .
C4 C 0.75635(15) 0.17269(19) 0.25115(13) 0.0340(7) Uani 1 1 d . . . . .
C5 C 0.68306(16) 0.0630(2) 0.30508(12) 0.0387(8) Uani 1 1 d . . . . .
C6 C 0.81275(16) 0.05998(19) 0.31521(12) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.68515(16) 0.0721(2) 0.44878(13) 0.0442(9) Uani 1 1 d . . . . .
C8 C 0.81689(16) 0.07894(19) 0.44330(12) 0.0343(7) Uani 1 1 d . . . . .
C9 C 0.74816(15) 0.1976(2) 0.49301(13) 0.0409(8) Uani 1 1 d . . . . .
C10 C 0.51010(14) 0.09106(18) 0.42596(12) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.5336 0.0970 0.4606 0.039 Uiso 1 1 calc R U . . .
C11 C 0.44252(14) 0.07357(17) 0.42775(11) 0.0297(7) Uani 1 1 d . . . . .
H11 H 0.4205 0.0675 0.4631 0.036 Uiso 1 1 calc R U . . .
C12 C 0.40657(13) 0.06475(16) 0.37812(11) 0.0246(6) Uani 1 1 d . . . . .
C13 C 0.44185(14) 0.07522(18) 0.32830(11) 0.0334(7) Uani 1 1 d . . . . .
H13 H 0.4194 0.0706 0.2931 0.040 Uiso 1 1 calc R U . . .
C14 C 0.50920(14) 0.09224(19) 0.32992(12) 0.0358(8) Uani 1 1 d . . . . .
H14 H 0.5323 0.0989 0.2952 0.043 Uiso 1 1 calc R U . . .
C15 C 0.33468(13) 0.04175(16) 0.37796(10) 0.0217(6) Uani 1 1 d . . . . .
C16 C 0.29109(14) 0.06222(18) 0.42124(11) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.3067 0.0926 0.4522 0.035 Uiso 1 1 calc R U . . .
C17 C 0.22523(14) 0.03822(18) 0.41898(11) 0.0308(7) Uani 1 1 d . . . . .
H17 H 0.1965 0.0520 0.4494 0.037 Uiso 1 1 calc R U . . .
C18 C 0.24157(14) -0.02269(16) 0.33458(11) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.2243 -0.0518 0.3036 0.030 Uiso 1 1 calc R U . . .
C19 C 0.30807(13) -0.00285(16) 0.33402(10) 0.0251(6) Uani 1 1 d . . . . .
H19 H 0.3361 -0.0194 0.3038 0.030 Uiso 1 1 calc R U . . .
C20 C 0.09746(15) -0.15492(18) 0.44351(12) 0.0354(8) Uani 1 1 d . . . . .
H20 H 0.1398 -0.1612 0.4255 0.043 Uiso 1 1 calc R U . . .
C21 C 0.07572(15) -0.21329(18) 0.47901(12) 0.0341(7) Uani 1 1 d . . . . .
H21 H 0.1026 -0.2587 0.4848 0.041 Uiso 1 1 calc R U . . .
C22 C 0.01429(15) -0.20595(17) 0.50643(11) 0.0283(7) Uani 1 1 d . . . . .
C23 C -0.02192(15) -0.13823(18) 0.49589(11) 0.0318(7) Uani 1 1 d . . . . .
H23 H -0.0641 -0.1300 0.5138 0.038 Uiso 1 1 calc R U . . .
C24 C 0.00327(14) -0.08257(17) 0.45928(11) 0.0287(7) Uani 1 1 d . . . . .
H24 H -0.0228 -0.0368 0.4525 0.034 Uiso 1 1 calc R U . . .
C25 C -0.01118(16) -0.26898(18) 0.54442(11) 0.0319(7) Uani 1 1 d . . . . .
C26 C 0.03187(17) -0.31905(18) 0.57291(11) 0.0377(8) Uani 1 1 d . . . . .
H26 H 0.0792 -0.3142 0.5688 0.045 Uiso 1 1 calc R U . . .
C27 C 0.0046(2) -0.37633(19) 0.60751(13) 0.0451(9) Uani 1 1 d . . . . .
H27 H 0.0348 -0.4107 0.6265 0.054 Uiso 1 1 calc R U . . .
C28 C -0.10149(19) -0.3386(2) 0.58791(14) 0.0520(10) Uani 1 1 d . . . . .
H28 H -0.1486 -0.3451 0.5929 0.062 Uiso 1 1 calc R U . . .
C29 C -0.07983(16) -0.2801(2) 0.55201(13) 0.0421(8) Uani 1 1 d . . . . .
H29 H -0.1114 -0.2479 0.5327 0.050 Uiso 1 1 calc R U . . .
C30 C 0.10490(15) -0.15870(18) 0.29359(12) 0.0361(8) Uani 1 1 d . . . . .
H30 H 0.1485 -0.1642 0.3094 0.043 Uiso 1 1 calc R U . . .
C31 C 0.08064(15) -0.21861(17) 0.26086(12) 0.0344(7) Uani 1 1 d . . . . .
H31 H 0.1075 -0.2638 0.2540 0.041 Uiso 1 1 calc R U . . .
C32 C 0.01674(13) -0.21309(16) 0.23776(11) 0.0245(6) Uani 1 1 d . . . . .
C33 C -0.01851(14) -0.14459(16) 0.24835(11) 0.0278(7) Uani 1 1 d . . . . .
H33 H -0.0621 -0.1373 0.2329 0.033 Uiso 1 1 calc R U . . .
C34 C 0.00997(14) -0.08719(17) 0.28134(11) 0.0289(7) Uani 1 1 d . . . . .
H34 H -0.0152 -0.0407 0.2880 0.035 Uiso 1 1 calc R U . . .
C35 C -0.01155(13) -0.27909(16) 0.20465(10) 0.0227(6) Uani 1 1 d . . . . .
C36 C -0.00290(14) 0.10596(16) 0.35237(11) 0.0260(7) Uani 1 1 d . . . . .
H36 H -0.0325 0.0724 0.3726 0.031 Uiso 1 1 calc R U . . .
C37 C -0.02993(14) 0.16947(16) 0.32445(11) 0.0279(7) Uani 1 1 d . . . . .
H37 H -0.0771 0.1781 0.3251 0.033 Uiso 1 1 calc R U . . .
C38 C 0.07983(14) 0.20530(17) 0.29754(11) 0.0303(7) Uani 1 1 d . . . . .
H38 H 0.1107 0.2396 0.2794 0.036 Uiso 1 1 calc R U . . .
C39 C 0.10296(14) 0.14013(17) 0.32590(11) 0.0291(7) Uani 1 1 d . . . . .
H39 H 0.1501 0.1309 0.3267 0.035 Uiso 1 1 calc R U . . .
Cu1 Cu 0.63916(2) 0.13644(2) 0.37574(2) 0.03102(10) Uani 1 1 d . . . . .
Cu2 Cu 0.09693(2) -0.01917(2) 0.37110(2) 0.02431(9) Uani 1 1 d . . . . .
Fe1 Fe 0.70077(2) 0.26238(2) 0.36832(2) 0.02595(11) Uani 1 1 d . . . . .
Fe2 Fe 0.74863(2) 0.13186(2) 0.31974(2) 0.02691(11) Uani 1 1 d . . . . .
Fe3 Fe 0.74794(2) 0.14235(3) 0.42975(2) 0.02853(11) Uani 1 1 d . . . . .
N1 N 0.54415(11) 0.10002(14) 0.37772(9) 0.0296(6) Uani 1 1 d . . . . .
N2 N 0.19922(11) -0.00342(13) 0.37636(8) 0.0234(5) Uani 1 1 d . . . . .
N3 N 0.06207(11) -0.08929(14) 0.43289(9) 0.0274(6) Uani 1 1 d . . . . .
N4 N -0.06069(17) -0.38657(17) 0.61603(11) 0.0512(8) Uani 1 1 d . . . . .
N5 N 0.07062(12) -0.09275(14) 0.30457(9) 0.0270(6) Uani 1 1 d . . . . .
N6 N 0.06273(11) 0.08898(13) 0.35250(9) 0.0235(5) Uani 1 1 d . . . . .
O1 O 0.71663(17) 0.38464(17) 0.45340(12) 0.0869(10) Uani 1 1 d . . . . .
O2 O 0.70912(14) 0.35853(15) 0.26648(10) 0.0640(8) Uani 1 1 d . . . . .
O3 O 0.55410(12) 0.27924(14) 0.37179(10) 0.0526(6) Uani 1 1 d . . . . .
O4 O 0.76253(11) 0.19740(15) 0.20635(9) 0.0507(6) Uani 1 1 d . . . . .
O5 O 0.64881(12) 0.01297(15) 0.28878(11) 0.0636(8) Uani 1 1 d . . . . .
O6 O 0.85504(12) 0.01436(14) 0.31092(10) 0.0517(6) Uani 1 1 d . . . . .
O7 O 0.65254(12) 0.02221(17) 0.46762(12) 0.0750(9) Uani 1 1 d . . . . .
O8 O 0.86249(11) 0.03941(14) 0.45173(9) 0.0485(6) Uani 1 1 d . . . . .
O9 O 0.74966(12) 0.23307(17) 0.53468(10) 0.0619(7) Uani 1 1 d . . . . .
S1 S 0.80336(3) 0.21817(5) 0.37120(3) 0.03037(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.145(4) . ?
C1 Fe1 1.769(3) . ?
C2 O2 1.153(4) . ?
C2 Fe1 1.769(3) . ?
C3 O3 1.154(4) . ?
C3 Fe1 1.794(3) . ?
C3 Cu1 2.245(3) . ?
C4 O4 1.149(3) . ?
C4 Fe2 1.775(3) . ?
C5 O5 1.157(4) . ?
C5 Fe2 1.787(3) . ?
C5 Cu1 2.265(3) . ?
C6 O6 1.149(3) . ?
C6 Fe2 1.770(3) . ?
C7 O7 1.157(4) . ?
C7 Fe3 1.787(4) . ?
C7 Cu1 2.244(3) . ?
C8 O8 1.147(3) . ?
C8 Fe3 1.774(3) . ?
C9 O9 1.158(4) . ?
C9 Fe3 1.770(3) . ?
C10 N1 1.338(3) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 C15 1.482(4) . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 N1 1.336(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 C19 1.393(4) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 N2 1.338(3) . ?
C17 H17 0.9500 . ?
C18 N2 1.341(3) . ?
C18 C19 1.365(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N3 1.344(4) . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(4) . ?
C22 C25 1.489(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 N3 1.331(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 C29 1.390(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 N4 1.326(4) . ?
C27 H27 0.9500 . ?
C28 N4 1.330(4) . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N5 1.338(4) . ?
C30 C31 1.369(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(4) . ?
C32 C35 1.481(4) . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 N5 1.329(3) . ?
C34 H34 0.9500 . ?
C35 C38 1.385(4) 3_545 ?
C35 C37 1.387(4) 3_545 ?
C36 N6 1.337(3) . ?
C36 C37 1.376(4) . ?
C36 H36 0.9500 . ?
C37 C35 1.387(4) 3 ?
C37 H37 0.9500 . ?
C38 C39 1.376(4) . ?
C38 C35 1.385(4) 3 ?
C38 H38 0.9500 . ?
C39 N6 1.340(3) . ?
C39 H39 0.9500 . ?
Cu1 N1 1.989(2) . ?
Cu1 Fe1 2.4745(5) . ?
Cu1 Fe3 2.5161(5) . ?
Cu1 Fe2 2.5514(5) . ?
Cu2 N6 2.011(2) . ?
Cu2 N3 2.012(2) . ?
Cu2 N2 2.056(2) . ?
Cu2 N5 2.080(2) . ?
Fe1 S1 2.1759(8) . ?
Fe1 Fe2 2.6763(6) . ?
Fe1 Fe3 2.6779(6) . ?
Fe2 S1 2.1976(8) . ?
Fe2 Fe3 2.6143(5) . ?
Fe3 S1 2.1923(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
O1 C1 Fe1 179.5(4) . . ?
O2 C2 Fe1 179.0(3) . . ?
O3 C3 Fe1 167.8(3) . . ?
O3 C3 Cu1 117.6(2) . . ?
Fe1 C3 Cu1 74.62(11) . . ?
O4 C4 Fe2 178.1(3) . . ?
O5 C5 Fe2 167.7(3) . . ?
O5 C5 Cu1 115.2(2) . . ?
Fe2 C5 Cu1 77.06(11) . . ?
O6 C6 Fe2 178.1(3) . . ?
O7 C7 Fe3 168.4(3) . . ?
O7 C7 Cu1 115.3(2) . . ?
Fe3 C7 Cu1 76.32(12) . . ?
O8 C8 Fe3 178.3(3) . . ?
O9 C9 Fe3 178.5(3) . . ?
N1 C10 C11 123.0(3) . . ?
N1 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 116.7(3) . . ?
C11 C12 C15 121.9(2) . . ?
C13 C12 C15 121.4(2) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C14 C13 123.6(3) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C19 116.9(2) . . ?
C16 C15 C12 122.3(2) . . ?
C19 C15 C12 120.8(2) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N2 C17 C16 123.8(3) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N2 C18 C19 123.7(2) . . ?
N2 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C15 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C15 C19 H19 120.1 . . ?
N3 C20 C21 123.5(3) . . ?
N3 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 116.7(3) . . ?
C23 C22 C25 122.2(3) . . ?
C21 C22 C25 121.2(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N3 C24 C23 123.8(3) . . ?
N3 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C26 C25 C29 117.4(3) . . ?
C26 C25 C22 121.9(3) . . ?
C29 C25 C22 120.7(3) . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N4 C27 C26 124.5(3) . . ?
N4 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
N4 C28 C29 124.2(3) . . ?
N4 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C28 C29 C25 119.0(3) . . ?
C28 C29 H29 120.5 . . ?
C25 C29 H29 120.5 . . ?
N5 C30 C31 123.7(3) . . ?
N5 C30 H30 118.1 . . ?
C31 C30 H30 118.1 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 116.7(3) . . ?
C33 C32 C35 122.9(2) . . ?
C31 C32 C35 120.4(3) . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N5 C34 C33 124.0(3) . . ?
N5 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
C38 C35 C37 116.4(2) 3_545 3_545 ?
C38 C35 C32 122.5(2) 3_545 . ?
C37 C35 C32 121.1(2) 3_545 . ?
N6 C36 C37 123.5(3) . . ?
N6 C36 H36 118.2 . . ?
C37 C36 H36 118.2 . . ?
C36 C37 C35 120.1(3) . 3 ?
C36 C37 H37 119.9 . . ?
C35 C37 H37 119.9 3 . ?
C39 C38 C35 120.1(3) . 3 ?
C39 C38 H38 120.0 . . ?
C35 C38 H38 120.0 3 . ?
N6 C39 C38 123.6(3) . . ?
N6 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
N1 Cu1 C7 102.54(11) . . ?
N1 Cu1 C3 93.54(11) . . ?
C7 Cu1 C3 128.01(12) . . ?
N1 Cu1 C5 102.24(11) . . ?
C7 Cu1 C5 98.31(13) . . ?
C3 Cu1 C5 126.22(11) . . ?
N1 Cu1 Fe1 137.88(7) . . ?
C7 Cu1 Fe1 106.00(10) . . ?
C3 Cu1 Fe1 44.36(8) . . ?
C5 Cu1 Fe1 103.53(9) . . ?
N1 Cu1 Fe3 144.82(7) . . ?
C7 Cu1 Fe3 43.63(9) . . ?
C3 Cu1 Fe3 101.89(8) . . ?
C5 Cu1 Fe3 93.84(8) . . ?
Fe1 Cu1 Fe3 64.896(16) . . ?
N1 Cu1 Fe2 144.44(7) . . ?
C7 Cu1 Fe2 92.23(8) . . ?
C3 Cu1 Fe2 102.57(8) . . ?
C5 Cu1 Fe2 43.05(8) . . ?
Fe1 Cu1 Fe2 64.328(15) . . ?
Fe3 Cu1 Fe2 62.109(15) . . ?
N6 Cu2 N3 125.84(9) . . ?
N6 Cu2 N2 103.23(9) . . ?
N3 Cu2 N2 111.97(9) . . ?
N6 Cu2 N5 107.40(9) . . ?
N3 Cu2 N5 96.24(9) . . ?
N2 Cu2 N5 111.93(9) . . ?
C2 Fe1 C1 99.63(16) . . ?
C2 Fe1 C3 94.68(14) . . ?
C1 Fe1 C3 94.16(15) . . ?
C2 Fe1 S1 99.17(11) . . ?
C1 Fe1 S1 97.26(11) . . ?
C3 Fe1 S1 160.28(10) . . ?
C2 Fe1 Cu1 125.09(11) . . ?
C1 Fe1 Cu1 128.31(12) . . ?
C3 Fe1 Cu1 61.02(10) . . ?
S1 Fe1 Cu1 99.38(3) . . ?
C2 Fe1 Fe2 94.93(10) . . ?
C1 Fe1 Fe2 148.50(11) . . ?
C3 Fe1 Fe2 112.40(10) . . ?
S1 Fe1 Fe2 52.64(2) . . ?
Cu1 Fe1 Fe2 59.230(15) . . ?
C2 Fe1 Fe3 148.62(10) . . ?
C1 Fe1 Fe3 97.47(11) . . ?
C3 Fe1 Fe3 110.13(10) . . ?
S1 Fe1 Fe3 52.47(2) . . ?
Cu1 Fe1 Fe3 58.302(15) . . ?
Fe2 Fe1 Fe3 58.454(15) . . ?
C6 Fe2 C4 98.77(14) . . ?
C6 Fe2 C5 93.51(14) . . ?
C4 Fe2 C5 98.13(14) . . ?
C6 Fe2 S1 97.95(9) . . ?
C4 Fe2 S1 101.79(10) . . ?
C5 Fe2 S1 155.15(9) . . ?
C6 Fe2 Cu1 131.88(10) . . ?
C4 Fe2 Cu1 122.59(10) . . ?
C5 Fe2 Cu1 59.89(9) . . ?
S1 Fe2 Cu1 96.52(2) . . ?
C6 Fe2 Fe3 96.40(9) . . ?
C4 Fe2 Fe3 152.60(10) . . ?
C5 Fe2 Fe3 103.59(10) . . ?
S1 Fe2 Fe3 53.36(2) . . ?
Cu1 Fe2 Fe3 58.282(14) . . ?
C6 Fe2 Fe1 148.81(9) . . ?
C4 Fe2 Fe1 95.76(10) . . ?
C5 Fe2 Fe1 111.58(10) . . ?
S1 Fe2 Fe1 51.90(2) . . ?
Cu1 Fe2 Fe1 56.442(14) . . ?
Fe3 Fe2 Fe1 60.803(15) . . ?
C9 Fe3 C8 99.63(14) . . ?
C9 Fe3 C7 98.21(15) . . ?
C8 Fe3 C7 95.03(14) . . ?
C9 Fe3 S1 102.90(11) . . ?
C8 Fe3 S1 94.80(10) . . ?
C7 Fe3 S1 154.83(10) . . ?
C9 Fe3 Cu1 117.04(10) . . ?
C8 Fe3 Cu1 137.10(10) . . ?
C7 Fe3 Cu1 60.05(10) . . ?
S1 Fe3 Cu1 97.68(2) . . ?
C9 Fe3 Fe2 151.86(11) . . ?
C8 Fe3 Fe2 97.76(9) . . ?
C7 Fe3 Fe2 102.12(10) . . ?
S1 Fe3 Fe2 53.54(2) . . ?
Cu1 Fe3 Fe2 59.609(14) . . ?
C9 Fe3 Fe1 93.28(11) . . ?
C8 Fe3 Fe1 146.40(10) . . ?
C7 Fe3 Fe1 113.75(10) . . ?
S1 Fe3 Fe1 51.91(2) . . ?
Cu1 Fe3 Fe1 56.801(15) . . ?
Fe2 Fe3 Fe1 60.744(15) . . ?
C14 N1 C10 116.8(2) . . ?
C14 N1 Cu1 120.34(19) . . ?
C10 N1 Cu1 122.46(18) . . ?
C17 N2 C18 116.4(2) . . ?
C17 N2 Cu2 119.83(18) . . ?
C18 N2 Cu2 123.02(17) . . ?
C24 N3 C20 116.3(2) . . ?
C24 N3 Cu2 126.4(2) . . ?
C20 N3 Cu2 116.65(19) . . ?
C27 N4 C28 116.2(3) . . ?
C34 N5 C30 116.2(2) . . ?
C34 N5 Cu2 119.98(19) . . ?
C30 N5 Cu2 121.58(19) . . ?
C36 N6 C39 116.2(2) . . ?
C36 N6 Cu2 121.91(19) . . ?
C39 N6 Cu2 119.69(19) . . ?
Fe1 S1 Fe3 75.62(3) . . ?
Fe1 S1 Fe2 75.46(3) . . ?
Fe3 S1 Fe2 73.10(3) . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_1-dpy-2D
_database_code_depnum_ccdc_archive 'CCDC 2321676'
loop_
_audit_author_name
_audit_author_address
'Yu-Huei Li'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H30 Cu4 Fe6 N8 O18 S2'
_chemical_formula_sum            'C52 H30 Cu4 Fe6 N8 O18 S2'
_chemical_formula_weight         1708.22

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'
S S 0.1246 0.1234 '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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9853(8)
_cell_length_b                   18.3745(13)
_cell_length_c                   16.7011(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.858(4)
_cell_angle_gamma                90
_cell_volume                     3060.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.217
_cell_measurement_theta_max      24.792

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.881
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_T_max  0.8023
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43825
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5401
_reflns_number_gt                4102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+2.3068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5401
_refine_ls_number_parameters     401
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4700(4) 0.3497(2) 0.7306(3) 0.0531(11) Uani 1 1 d . . . . .
C2 C 0.4756(5) 0.2608(2) 0.8514(3) 0.0562(11) Uani 1 1 d . . . . .
C3 C 0.6850(5) 0.2727(2) 0.7598(3) 0.0643(13) Uani 1 1 d . . . . .
C4 C 0.6426(7) 0.2398(3) 0.5821(3) 0.0789(16) Uani 1 1 d . . . . .
C5 C 0.5199(7) 0.1169(3) 0.5462(3) 0.0916(19) Uani 1 1 d . . . . .
C6 C 0.3839(7) 0.2316(3) 0.5297(4) 0.095(2) Uani 1 1 d . . . . .
C7 C 0.2628(5) 0.0769(3) 0.6711(4) 0.0814(17) Uani 1 1 d . . . . .
C8 C 0.1606(5) 0.2079(2) 0.6733(4) 0.0705(15) Uani 1 1 d . . . . .
C9 C 0.2531(5) 0.1559(3) 0.8076(4) 0.0733(15) Uani 1 1 d . . . . .
C10 C 0.1177(5) 0.3512(2) 0.5412(3) 0.0764(11) Uani 1 1 d . . . . .
H10 H 0.1091 0.3024 0.5267 0.092 Uiso 1 1 calc R U . . .
C11 C 0.0361(6) 0.4008(2) 0.5011(3) 0.089(2) Uani 1 1 d . . . . .
H11 H -0.0237 0.3853 0.4601 0.106 Uiso 1 1 calc R U . . .
C12 C 0.0425(4) 0.47218(19) 0.5214(2) 0.0406(9) Uani 1 1 d . . . . .
C13 C 0.1314(5) 0.4890(2) 0.5829(3) 0.0670(14) Uani 1 1 d . . . . .
H13 H 0.1380 0.5369 0.6007 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2117(6) 0.4366(2) 0.6194(3) 0.0764(11) Uani 1 1 d . . . . .
H14 H 0.2719 0.4507 0.6607 0.092 Uiso 1 1 calc R U . . .
C15 C 0.8389(4) 0.0768(3) 0.6263(3) 0.0656(14) Uani 1 1 d . . . . .
H15 H 0.8266 0.1223 0.6492 0.079 Uiso 1 1 calc R U . . .
C16 C 0.9294(5) 0.0706(2) 0.5664(3) 0.0670(14) Uani 1 1 d . . . . .
H16 H 0.9753 0.1116 0.5499 0.080 Uiso 1 1 calc R U . . .
C17 C 0.9517(4) 0.0044(2) 0.5313(2) 0.0440(9) Uani 1 1 d . . . . .
C18 C 0.8789(5) -0.0529(2) 0.5599(3) 0.0687(14) Uani 1 1 d . . . . .
H18 H 0.8901 -0.0993 0.5391 0.082 Uiso 1 1 calc R U . . .
C19 C 0.7904(5) -0.0421(2) 0.6186(3) 0.0673(14) Uani 1 1 d . . . . .
H19 H 0.7421 -0.0820 0.6356 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8250(5) 0.0774(3) 0.8719(3) 0.0824(17) Uani 1 1 d . . . . .
H20 H 0.8100 0.1233 0.8497 0.099 Uiso 1 1 calc R U . . .
C21 C 0.9226(5) 0.0710(2) 0.9319(3) 0.0753(16) Uani 1 1 d . . . . .
H21 H 0.9718 0.1116 0.9489 0.090 Uiso 1 1 calc R U . . .
C22 C 0.9477(4) 0.0047(2) 0.9670(2) 0.0422(9) Uani 1 1 d . . . . .
C23 C 0.8683(5) -0.0513(2) 0.9390(3) 0.0641(13) Uani 1 1 d . . . . .
H23 H 0.8792 -0.0974 0.9614 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7728(5) -0.0403(2) 0.8784(3) 0.0581(12) Uani 1 1 d . . . . .
H24 H 0.7208 -0.0798 0.8611 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4542(5) -0.0981(3) 0.6956(3) 0.0623(12) Uani 1 1 d . . . . .
C26 C 0.3742(7) -0.1570(3) 0.6606(4) 0.108(2) Uani 1 1 d . . . . .
H26A H 0.3176 -0.1385 0.6171 0.161 Uiso 1 1 calc R U . . .
H26B H 0.3196 -0.1775 0.7006 0.161 Uiso 1 1 calc R U . . .
H26C H 0.4323 -0.1938 0.6410 0.161 Uiso 1 1 calc R U . . .
Cu1 Cu 0.32815(6) 0.29043(2) 0.64636(3) 0.05540(18) Uani 1 1 d . . . . .
Cu2 Cu 0.63442(5) 0.03345(3) 0.74131(3) 0.04757(16) Uani 1 1 d . U . . .
Fe1 Fe 0.51065(5) 0.25622(3) 0.74866(3) 0.04094(16) Uani 1 1 d . . . . .
Fe2 Fe 0.49291(7) 0.19418(3) 0.60566(4) 0.05443(19) Uani 1 1 d . . . . .
Fe3 Fe 0.31050(6) 0.16423(3) 0.70975(4) 0.05006(18) Uani 1 1 d . . . . .
N1 N 0.2075(4) 0.36810(16) 0.5987(2) 0.0525(9) Uani 1 1 d . . . . .
N2 N 0.7692(3) 0.02141(18) 0.6525(2) 0.0498(9) Uani 1 1 d . . . . .
N3 N 0.7506(3) 0.02318(18) 0.8433(2) 0.0494(8) Uani 1 1 d . . . . .
N4 N 0.5144(4) -0.0524(2) 0.7215(2) 0.0617(10) Uani 1 1 d . . . . .
O1 O 0.4667(4) 0.41231(17) 0.7315(2) 0.0874(12) Uani 1 1 d . . . . .
O2 O 0.4557(5) 0.2671(2) 0.9178(2) 0.0933(12) Uani 1 1 d . . . . .
O3 O 0.7977(4) 0.2837(3) 0.7700(3) 0.1075(15) Uani 1 1 d . . . . .
O4 O 0.7385(5) 0.2694(3) 0.5647(3) 0.1190(17) Uani 1 1 d . . . . .
O5 O 0.5419(7) 0.0699(2) 0.5039(3) 0.153(2) Uani 1 1 d . . . . .
O6 O 0.3243(7) 0.2459(3) 0.4708(3) 0.156(3) Uani 1 1 d . . . . .
O7 O 0.2337(4) 0.0206(2) 0.6480(4) 0.131(2) Uani 1 1 d . . . . .
O8 O 0.0518(4) 0.2250(2) 0.6558(3) 0.1133(17) Uani 1 1 d . . . . .
O9 O 0.2116(5) 0.1510(3) 0.8701(3) 0.1164(17) Uani 1 1 d . . . . .
S1 S 0.52442(10) 0.13987(5) 0.72167(6) 0.0429(2) Uani 1 1 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
C1 O1 1.151(5) . ?
C1 Fe1 1.787(4) . ?
C1 Cu1 2.230(4) . ?
C2 O2 1.143(5) . ?
C2 Fe1 1.771(5) . ?
C3 O3 1.148(6) . ?
C3 Fe1 1.768(5) . ?
C4 O4 1.151(7) . ?
C4 Fe2 1.775(7) . ?
C5 O5 1.144(6) . ?
C5 Fe2 1.761(5) . ?
C6 O6 1.154(7) . ?
C6 Fe2 1.770(6) . ?
C6 Cu1 2.320(6) . ?
C7 O7 1.137(6) . ?
C7 Fe3 1.786(5) . ?
C8 O8 1.155(6) . ?
C8 Fe3 1.778(5) . ?
C8 Cu1 2.318(5) . ?
C9 O9 1.146(6) . ?
C9 Fe3 1.765(7) . ?
C10 N1 1.318(6) . ?
C10 C11 1.375(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.356(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(6) . ?
C12 C12 1.488(7) 3_566 ?
C13 C14 1.375(6) . ?
C13 H13 0.9300 . ?
C14 N1 1.305(5) . ?
C14 H14 0.9300 . ?
C15 N2 1.319(6) . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(6) . ?
C17 C17 1.466(8) 3_756 ?
C18 C19 1.366(6) . ?
C18 H18 0.9300 . ?
C19 N2 1.319(5) . ?
C19 H19 0.9300 . ?
C20 N3 1.319(6) . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(6) . ?
C22 C22 1.491(8) 3_757 ?
C23 C24 1.370(6) . ?
C23 H23 0.9300 . ?
C24 N3 1.320(5) . ?
C24 H24 0.9300 . ?
C25 N4 1.108(6) . ?
C25 C26 1.451(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cu1 N1 2.006(3) . ?
Cu1 Fe1 2.5148(7) . ?
Cu1 Fe2 2.5313(8) . ?
Cu1 Fe3 2.5588(7) . ?
Cu2 N4 1.998(4) . ?
Cu2 N3 2.020(3) . ?
Cu2 N2 2.064(3) . ?
Cu2 S1 2.2587(10) . ?
Fe1 S1 2.1906(11) . ?
Fe1 Fe2 2.6443(8) . ?
Fe1 Fe3 2.6729(8) . ?
Fe2 S1 2.1881(11) . ?
Fe2 Fe3 2.6379(10) . ?
Fe3 S1 2.1819(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 164.8(4) . . ?
O1 C1 Cu1 118.6(3) . . ?
Fe1 C1 Cu1 76.62(15) . . ?
O2 C2 Fe1 176.6(4) . . ?
O3 C3 Fe1 177.5(5) . . ?
O4 C4 Fe2 178.2(6) . . ?
O5 C5 Fe2 175.2(6) . . ?
O6 C6 Fe2 166.4(5) . . ?
O6 C6 Cu1 118.4(5) . . ?
Fe2 C6 Cu1 75.1(2) . . ?
O7 C7 Fe3 178.5(5) . . ?
O8 C8 Fe3 167.1(5) . . ?
O8 C8 Cu1 116.8(4) . . ?
Fe3 C8 Cu1 76.04(18) . . ?
O9 C9 Fe3 177.7(5) . . ?
N1 C10 C11 124.3(4) . . ?
N1 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 115.4(4) . . ?
C11 C12 C12 121.8(5) . 3_566 ?
C13 C12 C12 122.8(4) . 3_566 ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N1 C14 C13 123.2(4) . . ?
N1 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
N2 C15 C16 123.4(4) . . ?
N2 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 115.4(4) . . ?
C16 C17 C17 122.0(5) . 3_756 ?
C18 C17 C17 122.6(4) . 3_756 ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C19 C18 124.0(4) . . ?
N2 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N3 C20 C21 124.6(4) . . ?
N3 C20 H20 117.7 . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 115.7(4) . . ?
C23 C22 C22 122.6(4) . 3_757 ?
C21 C22 C22 121.7(5) . 3_757 ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N3 C24 C23 123.7(4) . . ?
N3 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N4 C25 C26 178.9(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 Cu1 C1 104.64(14) . . ?
N1 Cu1 C8 96.74(16) . . ?
C1 Cu1 C8 129.71(19) . . ?
N1 Cu1 C6 99.35(18) . . ?
C1 Cu1 C6 125.9(2) . . ?
C8 Cu1 C6 93.7(2) . . ?
N1 Cu1 Fe1 147.95(10) . . ?
C1 Cu1 Fe1 43.75(10) . . ?
C8 Cu1 Fe1 102.13(13) . . ?
C6 Cu1 Fe1 104.97(16) . . ?
N1 Cu1 Fe2 140.89(11) . . ?
C1 Cu1 Fe2 96.30(11) . . ?
C8 Cu1 Fe2 94.58(12) . . ?
C6 Cu1 Fe2 42.51(15) . . ?
Fe1 Cu1 Fe2 63.20(2) . . ?
N1 Cu1 Fe3 139.13(11) . . ?
C1 Cu1 Fe3 103.67(11) . . ?
C8 Cu1 Fe3 42.42(12) . . ?
C6 Cu1 Fe3 87.13(16) . . ?
Fe1 Cu1 Fe3 63.58(2) . . ?
Fe2 Cu1 Fe3 62.42(2) . . ?
N4 Cu2 N3 112.34(15) . . ?
N4 Cu2 N2 101.75(15) . . ?
N3 Cu2 N2 103.20(14) . . ?
N4 Cu2 S1 112.07(11) . . ?
N3 Cu2 S1 117.25(10) . . ?
N2 Cu2 S1 108.55(10) . . ?
C3 Fe1 C2 97.5(2) . . ?
C3 Fe1 C1 93.8(2) . . ?
C2 Fe1 C1 93.7(2) . . ?
C3 Fe1 S1 96.74(15) . . ?
C2 Fe1 S1 105.25(14) . . ?
C1 Fe1 S1 156.83(14) . . ?
C3 Fe1 Cu1 134.86(17) . . ?
C2 Fe1 Cu1 118.37(15) . . ?
C1 Fe1 Cu1 59.63(13) . . ?
S1 Fe1 Cu1 98.91(3) . . ?
C3 Fe1 Fe2 100.98(17) . . ?
C2 Fe1 Fe2 152.66(15) . . ?
C1 Fe1 Fe2 104.93(14) . . ?
S1 Fe1 Fe2 52.81(3) . . ?
Cu1 Fe1 Fe2 58.70(2) . . ?
C3 Fe1 Fe3 148.71(15) . . ?
C2 Fe1 Fe3 94.82(15) . . ?
C1 Fe1 Fe3 113.96(14) . . ?
S1 Fe1 Fe3 52.17(3) . . ?
Cu1 Fe1 Fe3 59.01(2) . . ?
Fe2 Fe1 Fe3 59.48(2) . . ?
C5 Fe2 C6 90.8(3) . . ?
C5 Fe2 C4 95.8(3) . . ?
C6 Fe2 C4 98.8(3) . . ?
C5 Fe2 S1 96.47(17) . . ?
C6 Fe2 S1 150.3(2) . . ?
C4 Fe2 S1 109.03(19) . . ?
C5 Fe2 Cu1 146.5(2) . . ?
C6 Fe2 Cu1 62.36(19) . . ?
C4 Fe2 Cu1 107.18(17) . . ?
S1 Fe2 Cu1 98.48(4) . . ?
C5 Fe2 Fe3 109.5(2) . . ?
C6 Fe2 Fe3 97.7(2) . . ?
C4 Fe2 Fe3 149.48(19) . . ?
S1 Fe2 Fe3 52.76(3) . . ?
Cu1 Fe2 Fe3 59.30(2) . . ?
C5 Fe2 Fe1 148.40(18) . . ?
C6 Fe2 Fe1 119.42(19) . . ?
C4 Fe2 Fe1 88.70(19) . . ?
S1 Fe2 Fe1 52.89(3) . . ?
Cu1 Fe2 Fe1 58.09(2) . . ?
Fe3 Fe2 Fe1 60.80(2) . . ?
C9 Fe3 C8 92.9(2) . . ?
C9 Fe3 C7 99.4(3) . . ?
C8 Fe3 C7 94.4(2) . . ?
C9 Fe3 S1 105.02(17) . . ?
C8 Fe3 S1 157.96(18) . . ?
C7 Fe3 S1 95.21(16) . . ?
C9 Fe3 Cu1 119.58(17) . . ?
C8 Fe3 Cu1 61.55(15) . . ?
C7 Fe3 Cu1 133.5(2) . . ?
S1 Fe3 Cu1 97.83(4) . . ?
C9 Fe3 Fe2 153.48(18) . . ?
C8 Fe3 Fe2 106.08(19) . . ?
C7 Fe3 Fe2 97.5(2) . . ?
S1 Fe3 Fe2 52.98(3) . . ?
Cu1 Fe3 Fe2 58.28(2) . . ?
C9 Fe3 Fe1 95.90(18) . . ?
C8 Fe3 Fe1 113.83(15) . . ?
C7 Fe3 Fe1 147.03(17) . . ?
S1 Fe3 Fe1 52.46(3) . . ?
Cu1 Fe3 Fe1 57.41(2) . . ?
Fe2 Fe3 Fe1 59.72(2) . . ?
C14 N1 C10 115.6(4) . . ?
C14 N1 Cu1 124.8(3) . . ?
C10 N1 Cu1 119.6(3) . . ?
C15 N2 C19 116.2(4) . . ?
C15 N2 Cu2 121.9(3) . . ?
C19 N2 Cu2 121.8(3) . . ?
C20 N3 C24 115.3(4) . . ?
C20 N3 Cu2 121.6(3) . . ?
C24 N3 Cu2 122.3(3) . . ?
C25 N4 Cu2 166.4(4) . . ?
Fe3 S1 Fe2 74.26(4) . . ?
Fe3 S1 Fe1 75.37(4) . . ?
Fe2 S1 Fe1 74.30(4) . . ?
Fe3 S1 Cu2 131.12(5) . . ?
Fe2 S1 Cu2 124.81(5) . . ?
Fe1 S1 Cu2 148.22(5) . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.089

