#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:56:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180217 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/03/7110343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7110343
loop_
_publ_author_name
'Chien-Nan Lin'
'Wei-Ting Jhu'
'Minghuey Shieh'
_publ_section_title
;
 Vapochemically and mechanochemically reversible
 polymerization/depolymerization of S-Fe-Cu carbonyl clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              1134
_journal_paper_doi               10.1039/c3cc48303g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C78 H60 Cu4 Fe6 N4 O18 P4 S2'
_chemical_formula_sum            'C78 H60 Cu4 Fe6 N4 O18 P4 S2'
_chemical_formula_weight         2118.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.170(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.4086(10)
_cell_length_b                   10.2025(3)
_cell_length_c                   24.5709(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     8480.8(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25505
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.7658
_exptl_absorpt_correction_T_min  0.4702
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown(dark)
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.341(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+14.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                10175
_reflns_number_total             10787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48303g.txt
_cod_data_source_block           3
_cod_original_cell_volume        8480.8(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7110343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.30876(15) 1.0440(5) 0.4114(3) 0.0375(14) Uani 1 1 d .
C2 C 0.2835(2) 0.8683(6) 0.3148(3) 0.0484(15) Uani 1 1 d .
C3 C 0.33179(18) 1.0732(7) 0.3199(3) 0.0567(19) Uani 1 1 d .
C4 C 0.3024(2) 1.3586(7) 0.3178(3) 0.0613(19) Uani 1 1 d .
C5 C 0.2277(2) 1.4055(6) 0.3094(3) 0.0596(18) Uani 1 1 d .
C6 C 0.27584(19) 1.3073(6) 0.4076(3) 0.0487(15) Uani 1 1 d .
C7 C 0.16935(16) 1.1815(7) 0.2897(3) 0.063(2) Uani 1 1 d .
C8 C 0.21184(15) 1.1283(5) 0.3925(3) 0.0388(13) Uani 1 1 d .
C9 C 0.18908(18) 0.9327(7) 0.3036(3) 0.0563(18) Uani 1 1 d .
C10 C 0.09337(16) 1.0788(7) 0.3698(3) 0.0572(17) Uani 1 1 d .
C11 C 0.05610(17) 0.8560(7) 0.3405(3) 0.0498(16) Uani 1 1 d .
C12 C 0.06014(19) 1.0514(9) 0.2604(3) 0.073(2) Uani 1 1 d .
C13 C -0.03666(15) 0.8569(6) 0.3125(2) 0.0369(13) Uani 1 1 d .
C14 C -0.04968(15) 1.0449(5) 0.2217(3) 0.0355(13) Uani 1 1 d .
C15 C -0.07545(17) 1.0860(5) 0.3075(3) 0.0410(14) Uani 1 1 d .
C16 C 0.0033(3) 1.2731(6) 0.2345(3) 0.068(2) Uani 1 1 d .
C17 C -0.0287(2) 1.3494(6) 0.3175(3) 0.0568(18) Uani 1 1 d .
C18 C 0.0488(2) 1.3461(7) 0.3358(3) 0.0617(18) Uani 1 1 d .
C19 C 0.22168(13) 0.6549(4) 0.4593(2) 0.0231(11) Uani 1 1 d .
C20 C 0.18849(18) 0.6559(6) 0.4126(3) 0.0507(17) Uani 1 1 d .
H20 H 0.1854 0.7213 0.3841 0.061 Uiso 1 1 calc R
C21 C 0.1595(2) 0.5607(7) 0.4074(3) 0.064(2) Uani 1 1 d .
H21 H 0.1364 0.5624 0.3756 0.077 Uiso 1 1 calc R
C22 C 0.16390(18) 0.4655(6) 0.4473(3) 0.0503(16) Uani 1 1 d .
H22 H 0.1444 0.3989 0.4427 0.060 Uiso 1 1 calc R
C23 C 0.19630(19) 0.4656(5) 0.4941(3) 0.0551(19) Uani 1 1 d .
H23 H 0.1989 0.4013 0.5229 0.066 Uiso 1 1 calc R
C24 C 0.22527(17) 0.5590(5) 0.4996(3) 0.0441(15) Uani 1 1 d .
H24 H 0.2481 0.5569 0.5318 0.053 Uiso 1 1 calc R
C25 C 0.30532(14) 0.6797(4) 0.4800(2) 0.0258(11) Uani 1 1 d .
C26 C 0.31661(16) 0.6312(5) 0.4348(3) 0.0404(13) Uani 1 1 d .
H26 H 0.3008 0.6502 0.3971 0.048 Uiso 1 1 calc R
C27 C 0.35005(18) 0.5563(6) 0.4427(3) 0.0536(17) Uani 1 1 d .
H27 H 0.3578 0.5272 0.4109 0.064 Uiso 1 1 calc R
C28 C 0.37242(16) 0.5235(5) 0.4975(3) 0.0450(15) Uani 1 1 d .
H28 H 0.3949 0.4685 0.5035 0.054 Uiso 1 1 calc R
C29 C 0.36172(17) 0.5709(6) 0.5425(3) 0.0482(16) Uani 1 1 d .
H29 H 0.3770 0.5503 0.5803 0.058 Uiso 1 1 calc R
C30 C 0.32838(16) 0.6497(6) 0.5333(3) 0.0414(14) Uani 1 1 d .
H30 H 0.3216 0.6835 0.5652 0.050 Uiso 1 1 calc R
C31 C 0.26393(13) 0.8555(4) 0.5336(2) 0.0223(10) Uani 1 1 d .
H31A H 0.2687 0.7870 0.5634 0.027 Uiso 1 1 calc R
H31B H 0.2869 0.9155 0.5435 0.027 Uiso 1 1 calc R
C32 C 0.22702(13) 0.9320(4) 0.5331(2) 0.0216(10) Uani 1 1 d .
H32A H 0.2034 0.8757 0.5185 0.026 Uiso 1 1 calc R
H32B H 0.2242 1.0086 0.5075 0.026 Uiso 1 1 calc R
C33 C 0.18523(13) 1.0817(4) 0.5979(2) 0.0229(11) Uani 1 1 d .
C34 C 0.17204(14) 1.0940(5) 0.6455(2) 0.0320(12) Uani 1 1 d .
H34 H 0.1861 1.0518 0.6800 0.038 Uiso 1 1 calc R
C35 C 0.13859(16) 1.1671(5) 0.6433(3) 0.0399(14) Uani 1 1 d .
H35 H 0.1298 1.1753 0.6761 0.048 Uiso 1 1 calc R
C36 C 0.11820(14) 1.2278(5) 0.5930(3) 0.0387(14) Uani 1 1 d .
H36 H 0.0956 1.2792 0.5916 0.046 Uiso 1 1 calc R
C37 C 0.13017(15) 1.2148(5) 0.5456(3) 0.0404(14) Uani 1 1 d .
H37 H 0.1156 1.2556 0.5111 0.048 Uiso 1 1 calc R
C38 C 0.16368(15) 1.1421(5) 0.5475(3) 0.0328(12) Uani 1 1 d .
H38 H 0.1719 1.1335 0.5142 0.039 Uiso 1 1 calc R
C39 C 0.26895(13) 1.1148(4) 0.6202(2) 0.0239(10) Uani 1 1 d .
C40 C 0.29346(15) 1.1267(5) 0.6759(3) 0.0352(13) Uani 1 1 d .
H40 H 0.2901 1.0692 0.7045 0.042 Uiso 1 1 calc R
C41 C 0.32253(18) 1.2214(6) 0.6897(3) 0.0490(16) Uani 1 1 d .
H41 H 0.3388 1.2303 0.7279 0.059 Uiso 1 1 calc R
C42 C 0.32783(18) 1.3023(6) 0.6484(3) 0.0510(17) Uani 1 1 d .
H42 H 0.3483 1.3661 0.6580 0.061 Uiso 1 1 calc R
C43 C 0.30411(18) 1.2930(6) 0.5934(3) 0.0481(16) Uani 1 1 d .
H43 H 0.3077 1.3508 0.5651 0.058 Uiso 1 1 calc R
C44 C 0.27460(16) 1.1978(5) 0.5795(3) 0.0382(13) Uani 1 1 d .
H44 H 0.2582 1.1904 0.5413 0.046 Uiso 1 1 calc R
C45 C 0.22028(17) 0.5357(5) 0.6628(3) 0.0418(14) Uani 1 1 d .
C46 C 0.2168(3) 0.3956(6) 0.6694(4) 0.082(3) Uani 1 1 d .
H46A H 0.1984 0.3592 0.6347 0.123 Uiso 1 1 calc R
H46B H 0.2067 0.3784 0.7019 0.123 Uiso 1 1 calc R
H46C H 0.2428 0.3546 0.6762 0.123 Uiso 1 1 calc R
C47 C 0.33366(16) 0.7358(6) 0.6945(3) 0.0391(13) Uani 1 1 d .
C48 C 0.37441(17) 0.6877(8) 0.7118(3) 0.070(2) Uani 1 1 d .
H48A H 0.3824 0.6666 0.6779 0.105 Uiso 1 1 calc R
H48B H 0.3762 0.6088 0.7352 0.105 Uiso 1 1 calc R
H48C H 0.3919 0.7555 0.7340 0.105 Uiso 1 1 calc R
C49 C 0.03620(14) 0.6550(4) 0.1708(2) 0.0250(11) Uani 1 1 d .
C50 C 0.07016(16) 0.6646(5) 0.2160(3) 0.0394(13) Uani 1 1 d .
H50 H 0.0726 0.7315 0.2437 0.047 Uiso 1 1 calc R
C51 C 0.10073(18) 0.5766(7) 0.2208(3) 0.0550(18) Uani 1 1 d .
H51 H 0.1241 0.5835 0.2520 0.066 Uiso 1 1 calc R
C52 C 0.09749(19) 0.4807(6) 0.1815(3) 0.0572(19) Uani 1 1 d .
H52 H 0.1182 0.4188 0.1858 0.069 Uiso 1 1 calc R
C53 C 0.06367(18) 0.4728(6) 0.1346(3) 0.0535(18) Uani 1 1 d .
H53 H 0.0617 0.4077 0.1062 0.064 Uiso 1 1 calc R
C54 C 0.03341(16) 0.5594(5) 0.1297(3) 0.0418(15) Uani 1 1 d .
H54 H 0.0103 0.5541 0.0980 0.050 Uiso 1 1 calc R
C55 C -0.04759(13) 0.6664(4) 0.1500(2) 0.0257(11) Uani 1 1 d .
C56 C -0.07591(15) 0.6637(5) 0.0966(3) 0.0349(13) Uani 1 1 d .
H56 H -0.0728 0.7174 0.0666 0.042 Uiso 1 1 calc R
C57 C -0.10862(16) 0.5822(6) 0.0875(3) 0.0412(14) Uani 1 1 d .
H57 H -0.1282 0.5829 0.0515 0.049 Uiso 1 1 calc R
C58 C -0.11314(17) 0.5018(6) 0.1289(3) 0.0548(18) Uani 1 1 d .
H58 H -0.1353 0.4449 0.1217 0.066 Uiso 1 1 calc R
C59 C -0.08525(19) 0.5032(7) 0.1818(3) 0.072(2) Uani 1 1 d .
H59 H -0.0885 0.4485 0.2114 0.087 Uiso 1 1 calc R
C60 C -0.05225(17) 0.5850(6) 0.1918(3) 0.0543(18) Uani 1 1 d .
H60 H -0.0328 0.5840 0.2279 0.065 Uiso 1 1 calc R
C61 C -0.00893(13) 0.8584(4) 0.0993(2) 0.0226(10) Uani 1 1 d .
H61A H -0.0125 0.7938 0.0681 0.027 Uiso 1 1 calc R
H61B H -0.0328 0.9144 0.0904 0.027 Uiso 1 1 calc R
C62 C 0.02733(13) 0.9440(4) 0.1023(2) 0.0225(10) Uani 1 1 d .
H62A H 0.0517 0.8919 0.1178 0.027 Uiso 1 1 calc R
H62B H 0.0281 1.0190 0.1282 0.027 Uiso 1 1 calc R
C63 C 0.07061(13) 1.0979(4) 0.0416(2) 0.0206(10) Uani 1 1 d .
C64 C 0.08314(16) 1.1201(5) -0.0062(2) 0.0368(13) Uani 1 1 d .
H64 H 0.0685 1.0839 -0.0418 0.044 Uiso 1 1 calc R
C65 C 0.11636(16) 1.1937(6) -0.0027(3) 0.0453(15) Uani 1 1 d .
H65 H 0.1242 1.2097 -0.0360 0.054 Uiso 1 1 calc R
C66 C 0.13820(15) 1.2438(5) 0.0488(3) 0.0387(14) Uani 1 1 d .
H66 H 0.1608 1.2965 0.0513 0.046 Uiso 1 1 calc R
C67 C 0.12717(14) 1.2171(5) 0.0968(3) 0.0373(13) Uani 1 1 d .
H67 H 0.1430 1.2479 0.1328 0.045 Uiso 1 1 calc R
C68 C 0.09314(14) 1.1456(5) 0.0933(2) 0.0313(12) Uani 1 1 d .
H68 H 0.0854 1.1296 0.1266 0.038 Uiso 1 1 calc R
C69 C -0.01350(13) 1.1297(5) 0.0165(2) 0.0253(11) Uani 1 1 d .
C70 C -0.03888(16) 1.1418(5) -0.0384(3) 0.0400(14) Uani 1 1 d .
H70 H -0.0357 1.0858 -0.0676 0.048 Uiso 1 1 calc R
C71 C -0.06847(17) 1.2340(7) -0.0509(3) 0.0561(18) Uani 1 1 d .
H71 H -0.0852 1.2428 -0.0889 0.067 Uiso 1 1 calc R
C72 C -0.07414(19) 1.3136(6) -0.0087(3) 0.0549(18) Uani 1 1 d .
H72 H -0.0951 1.3755 -0.0172 0.066 Uiso 1 1 calc R
C73 C -0.0492(2) 1.3025(6) 0.0456(3) 0.0605(19) Uani 1 1 d .
H73 H -0.0528 1.3574 0.0749 0.073 Uiso 1 1 calc R
C74 C -0.01920(17) 1.2124(6) 0.0577(3) 0.0450(15) Uani 1 1 d .
H74 H -0.0019 1.2069 0.0954 0.054 Uiso 1 1 calc R
C75 C -0.07469(15) 0.7265(5) -0.0682(3) 0.0386(13) Uani 1 1 d .
C76 C -0.11053(19) 0.6499(7) -0.0905(4) 0.069(2) Uani 1 1 d .
H76A H -0.1245 0.6435 -0.0616 0.104 Uiso 1 1 calc R
H76B H -0.1036 0.5618 -0.1004 0.104 Uiso 1 1 calc R
H76C H -0.1276 0.6927 -0.1246 0.104 Uiso 1 1 calc R
C77 C 0.03466(19) 0.5589(6) -0.0319(3) 0.0485(16) Uani 1 1 d .
C78 C 0.0357(4) 0.4194(7) -0.0438(6) 0.126(5) Uani 1 1 d .
H78A H 0.0264 0.3697 -0.0161 0.189 Uiso 1 1 calc R
H78B H 0.0628 0.3933 -0.0410 0.189 Uiso 1 1 calc R
H78C H 0.0185 0.4014 -0.0823 0.189 Uiso 1 1 calc R
N1 N 0.22343(13) 0.6449(4) 0.6587(2) 0.0376(11) Uani 1 1 d .
N2 N 0.30292(12) 0.7738(5) 0.6826(2) 0.0385(11) Uani 1 1 d .
N3 N -0.04654(13) 0.7846(4) -0.0516(2) 0.0399(11) Uani 1 1 d .
N4 N 0.03264(13) 0.6656(4) -0.0248(2) 0.0360(11) Uani 1 1 d .
O1 O 0.32591(12) 1.0515(4) 0.45908(19) 0.0538(12) Uani 1 1 d .
O2 O 0.2814(2) 0.7619(5) 0.2999(2) 0.0876(19) Uani 1 1 d .
O3 O 0.36088(14) 1.0945(7) 0.3096(3) 0.099(2) Uani 1 1 d .
O4 O 0.3287(2) 1.4098(6) 0.3076(3) 0.109(3) Uani 1 1 d .
O5 O 0.20627(19) 1.4896(5) 0.2943(3) 0.096(2) Uani 1 1 d .
O6 O 0.28419(16) 1.3302(5) 0.4550(2) 0.0703(14) Uani 1 1 d .
O7 O 0.14205(14) 1.2438(7) 0.2695(3) 0.117(3) Uani 1 1 d .
O8 O 0.20926(11) 1.1631(4) 0.43613(19) 0.0469(10) Uani 1 1 d .
O9 O 0.17183(19) 0.8374(5) 0.2889(2) 0.102(2) Uani 1 1 d .
O10 O 0.12219(13) 1.1146(7) 0.4007(2) 0.099(2) Uani 1 1 d .
O11 O 0.06261(17) 0.7474(5) 0.3529(2) 0.0796(16) Uani 1 1 d .
O12 O 0.07284(18) 1.0733(8) 0.2231(2) 0.119(3) Uani 1 1 d .
O13 O -0.04041(14) 0.7500(4) 0.3247(2) 0.0599(12) Uani 1 1 d .
O14 O -0.06509(13) 1.0614(5) 0.17365(19) 0.0573(12) Uani 1 1 d .
O15 O -0.10460(12) 1.1234(5) 0.3128(2) 0.0684(15) Uani 1 1 d .
O16 O -0.0003(3) 1.2963(6) 0.1876(2) 0.116(3) Uani 1 1 d .
O17 O -0.05129(19) 1.4205(5) 0.3265(3) 0.0881(19) Uani 1 1 d .
O18 O 0.07503(17) 1.4144(6) 0.3552(3) 0.102(2) Uani 1 1 d .
P1 P 0.25992(3) 0.77828(11) 0.46506(5) 0.0207(2) Uani 1 1 d .
P2 P 0.23034(3) 0.98810(10) 0.60568(5) 0.0190(2) Uani 1 1 d .
P3 P -0.00377(3) 0.77143(10) 0.16631(5) 0.0199(2) Uani 1 1 d .
P4 P 0.02510(3) 1.00462(11) 0.03139(5) 0.0196(2) Uani 1 1 d .
S1 S 0.24601(3) 1.13334(11) 0.26403(5) 0.0258(3) Uani 1 1 d .
S2 S 0.01113(3) 1.10126(11) 0.37367(5) 0.0253(3) Uani 1 1 d .
Fe1 Fe 0.287750(19) 1.03648(7) 0.33639(3) 0.02886(17) Uani 1 1 d .
Fe2 Fe 0.26259(2) 1.27580(7) 0.33319(3) 0.03378(17) Uani 1 1 d .
Fe3 Fe 0.212077(19) 1.08688(7) 0.32292(3) 0.03117(17) Uani 1 1 d .
Fe4 Fe 0.047439(19) 1.02344(8) 0.32428(3) 0.03495(18) Uani 1 1 d .
Fe5 Fe -0.031452(18) 1.02516(7) 0.29731(3) 0.02520(16) Uani 1 1 d .
Fe6 Fe 0.00788(2) 1.24234(7) 0.30723(3) 0.03869(19) Uani 1 1 d .
Cu1 Cu 0.249739(16) 0.92022(5) 0.39342(2) 0.02696(14) Uani 1 1 d .
Cu2 Cu 0.244997(16) 0.82950(5) 0.67068(2) 0.02436(13) Uani 1 1 d .
Cu3 Cu 0.004724(16) 0.90093(5) 0.24179(2) 0.02685(14) Uani 1 1 d .
Cu4 Cu 0.011041(16) 0.85029(5) -0.03391(2) 0.02490(13) Uani 1 1 d .
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'
P P 0.1023 0.0942 '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'
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_3
O1 C1 Fe1 173.2(5) .
O1 C1 Cu1 113.3(4) .
Fe1 C1 Cu1 72.96(19) .
O2 C2 Fe1 178.1(6) .
O3 C3 Fe1 178.5(6) .
O4 C4 Fe2 178.5(7) .
O5 C5 Fe2 178.4(7) .
O6 C6 Fe2 178.6(6) .
O7 C7 Fe3 178.5(9) .
O8 C8 Fe3 174.3(5) .
O8 C8 Cu1 116.0(4) .
Fe3 C8 Cu1 69.5(2) .
O9 C9 Fe3 175.2(6) .
O10 C10 Fe4 177.4(6) .
O11 C11 Fe4 177.7(6) .
O12 C12 Fe4 171.8(5) .
O12 C12 Cu3 117.1(4) .
Fe4 C12 Cu3 70.4(2) .
O13 C13 Fe5 176.8(6) .
O14 C14 Fe5 173.0(5) .
O14 C14 Cu3 114.5(4) .
Fe5 C14 Cu3 71.93(18) .
O15 C15 Fe5 178.0(5) .
O16 C16 Fe6 177.9(9) .
O17 C17 Fe6 177.0(7) .
O18 C18 Fe6 178.5(7) .
C24 C19 C20 118.7(5) .
C24 C19 P1 121.9(4) .
C20 C19 P1 119.4(4) .
C19 C20 C21 119.7(6) .
C19 C20 H20 120.1 .
C21 C20 H20 120.1 .
C22 C21 C20 120.6(6) .
C22 C21 H21 119.7 .
C20 C21 H21 119.7 .
C21 C22 C23 119.8(5) .
C21 C22 H22 120.1 .
C23 C22 H22 120.1 .
C22 C23 C24 120.0(6) .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C19 C24 C23 121.0(6) .
C19 C24 H24 119.5 .
C23 C24 H24 119.5 .
C30 C25 C26 117.5(5) .
C30 C25 P1 123.8(4) .
C26 C25 P1 118.7(4) .
C27 C26 C25 121.9(6) .
C27 C26 H26 119.0 .
C25 C26 H26 119.0 .
C26 C27 C28 119.6(6) .
C26 C27 H27 120.2 .
C28 C27 H27 120.2 .
C29 C28 C27 119.1(5) .
C29 C28 H28 120.4 .
C27 C28 H28 120.4 .
C28 C29 C30 120.1(6) .
C28 C29 H29 120.0 .
C30 C29 H29 120.0 .
C25 C30 C29 121.7(6) .
C25 C30 H30 119.1 .
C29 C30 H30 119.1 .
C32 C31 P1 112.4(3) .
C32 C31 H31A 109.1 .
P1 C31 H31A 109.1 .
C32 C31 H31B 109.1 .
P1 C31 H31B 109.1 .
H31A C31 H31B 107.8 .
C31 C32 P2 110.0(3) .
C31 C32 H32A 109.7 .
P2 C32 H32A 109.7 .
C31 C32 H32B 109.7 .
P2 C32 H32B 109.7 .
H32A C32 H32B 108.2 .
C34 C33 C38 118.5(4) .
C34 C33 P2 117.4(4) .
C38 C33 P2 124.0(4) .
C35 C34 C33 120.7(5) .
C35 C34 H34 119.6 .
C33 C34 H34 119.6 .
C36 C35 C34 119.5(6) .
C36 C35 H35 120.3 .
C34 C35 H35 120.3 .
C37 C36 C35 120.7(5) .
C37 C36 H36 119.7 .
C35 C36 H36 119.7 .
C36 C37 C38 120.2(5) .
C36 C37 H37 119.9 .
C38 C37 H37 119.9 .
C37 C38 C33 120.3(5) .
C37 C38 H38 119.8 .
C33 C38 H38 119.8 .
C44 C39 C40 118.8(4) .
C44 C39 P2 123.7(4) .
C40 C39 P2 117.6(4) .
C41 C40 C39 120.4(6) .
C41 C40 H40 119.8 .
C39 C40 H40 119.8 .
C42 C41 C40 119.8(6) .
C42 C41 H41 120.1 .
C40 C41 H41 120.1 .
C41 C42 C43 121.0(5) .
C41 C42 H42 119.5 .
C43 C42 H42 119.5 .
C42 C43 C44 119.3(6) .
C42 C43 H43 120.4 .
C44 C43 H43 120.4 .
C39 C44 C43 120.8(5) .
C39 C44 H44 119.6 .
C43 C44 H44 119.6 .
N1 C45 C46 178.7(8) .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
N2 C47 C48 178.2(7) .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 C54 119.6(5) .
C50 C49 P3 118.7(4) .
C54 C49 P3 121.7(4) .
C49 C50 C51 119.9(6) .
C49 C50 H50 120.1 .
C51 C50 H50 120.1 .
C52 C51 C50 120.5(6) .
C52 C51 H51 119.8 .
C50 C51 H51 119.8 .
C51 C52 C53 120.0(5) .
C51 C52 H52 120.0 .
C53 C52 H52 120.0 .
C54 C53 C52 119.6(6) .
C54 C53 H53 120.2 .
C52 C53 H53 120.2 .
C53 C54 C49 120.4(6) .
C53 C54 H54 119.8 .
C49 C54 H54 119.8 .
C60 C55 C56 118.7(5) .
C60 C55 P3 118.3(4) .
C56 C55 P3 123.0(4) .
C57 C56 C55 119.7(5) .
C57 C56 H56 120.1 .
C55 C56 H56 120.1 .
C58 C57 C56 121.4(6) .
C58 C57 H57 119.3 .
C56 C57 H57 119.3 .
C57 C58 C59 119.4(5) .
C57 C58 H58 120.3 .
C59 C58 H58 120.3 .
C58 C59 C60 119.9(6) .
C58 C59 H59 120.0 .
C60 C59 H59 120.0 .
C55 C60 C59 120.8(6) .
C55 C60 H60 119.6 .
C59 C60 H60 119.6 .
C62 C61 P3 111.8(3) .
C62 C61 H61A 109.3 .
P3 C61 H61A 109.3 .
C62 C61 H61B 109.3 .
P3 C61 H61B 109.3 .
H61A C61 H61B 107.9 .
C61 C62 P4 110.2(3) .
C61 C62 H62A 109.6 .
P4 C62 H62A 109.6 .
C61 C62 H62B 109.6 .
P4 C62 H62B 109.6 .
H62A C62 H62B 108.1 .
C68 C63 C64 118.7(4) .
C68 C63 P4 124.1(4) .
C64 C63 P4 117.2(4) .
C65 C64 C63 121.1(5) .
C65 C64 H64 119.4 .
C63 C64 H64 119.4 .
C66 C65 C64 119.8(6) .
C66 C65 H65 120.1 .
C64 C65 H65 120.1 .
C65 C66 C67 119.5(5) .
C65 C66 H66 120.2 .
C67 C66 H66 120.2 .
C66 C67 C68 120.8(5) .
C66 C67 H67 119.6 .
C68 C67 H67 119.6 .
C63 C68 C67 120.0(5) .
C63 C68 H68 120.0 .
C67 C68 H68 120.0 .
C74 C69 C70 117.8(5) .
C74 C69 P4 123.0(4) .
C70 C69 P4 119.2(4) .
C71 C70 C69 120.7(6) .
C71 C70 H70 119.7 .
C69 C70 H70 119.7 .
C70 C71 C72 120.4(6) .
C70 C71 H71 119.8 .
C72 C71 H71 119.8 .
C73 C72 C71 119.3(5) .
C73 C72 H72 120.3 .
C71 C72 H72 120.3 .
C72 C73 C74 120.1(6) .
C72 C73 H73 119.9 .
C74 C73 H73 119.9 .
C73 C74 C69 121.6(6) .
C73 C74 H74 119.2 .
C69 C74 H74 119.2 .
N3 C75 C76 178.7(7) .
C75 C76 H76A 109.5 .
C75 C76 H76B 109.5 .
H76A C76 H76B 109.5 .
C75 C76 H76C 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
N4 C77 C78 177.1(9) .
C77 C78 H78A 109.5 .
C77 C78 H78B 109.5 .
H78A C78 H78B 109.5 .
C77 C78 H78C 109.5 .
H78A C78 H78C 109.5 .
H78B C78 H78C 109.5 .
C45 N1 Cu2 162.0(5) .
C47 N2 Cu2 171.7(5) .
C75 N3 Cu4 163.4(5) .
C77 N4 Cu4 159.8(5) .
C19 P1 C31 102.9(2) .
C19 P1 C25 102.9(2) .
C31 P1 C25 103.1(2) .
C19 P1 Cu1 116.39(17) .
C31 P1 Cu1 113.51(16) .
C25 P1 Cu1 116.23(18) .
C33 P2 C39 103.3(2) .
C33 P2 C32 104.9(2) .
C39 P2 C32 103.7(2) .
C33 P2 Cu2 117.94(17) .
C39 P2 Cu2 111.71(17) .
C32 P2 Cu2 113.81(15) .
C49 P3 C55 103.0(2) .
C49 P3 C61 103.9(2) .
C55 P3 C61 103.5(2) .
C49 P3 Cu3 115.09(17) .
C55 P3 Cu3 115.29(18) .
C61 P3 Cu3 114.53(15) .
C63 P4 C69 104.0(2) .
C63 P4 C62 104.9(2) .
C69 P4 C62 104.3(2) .
C63 P4 Cu4 118.36(17) .
C69 P4 Cu4 111.08(16) .
C62 P4 Cu4 112.97(15) .
Fe2 S1 Fe1 72.87(5) .
Fe2 S1 Fe3 72.74(5) .
Fe1 S1 Fe3 74.66(5) .
Fe2 S1 Cu2 125.79(6) 2_574
Fe1 S1 Cu2 133.59(6) 2_574
Fe3 S1 Cu2 147.13(6) 2_574
Fe6 S2 Fe4 74.20(5) .
Fe6 S2 Fe5 73.52(5) .
Fe4 S2 Fe5 76.14(5) .
Fe6 S2 Cu4 125.66(6) 2_575
Fe4 S2 Cu4 142.99(6) 2_575
Fe5 S2 Cu4 135.92(6) 2_575
C3 Fe1 C1 95.8(3) .
C3 Fe1 C2 97.9(3) .
C1 Fe1 C2 108.8(3) .
C3 Fe1 S1 98.6(2) .
C1 Fe1 S1 143.28(19) .
C2 Fe1 S1 102.4(2) .
C3 Fe1 Cu1 152.3(2) .
C1 Fe1 Cu1 64.52(17) .
C2 Fe1 Cu1 72.6(2) .
S1 Fe1 Cu1 108.83(4) .
C3 Fe1 Fe2 96.4(2) .
C1 Fe1 Fe2 91.47(18) .
C2 Fe1 Fe2 153.7(2) .
S1 Fe1 Fe2 53.50(4) .
Cu1 Fe1 Fe2 103.06(3) .
C3 Fe1 Fe3 149.3(2) .
C1 Fe1 Fe3 102.69(18) .
C2 Fe1 Fe3 99.0(2) .
S1 Fe1 Fe3 52.74(4) .
Cu1 Fe1 Fe3 58.16(3) .
Fe2 Fe1 Fe3 59.20(3) .
C4 Fe2 C6 98.5(3) .
C4 Fe2 C5 95.4(4) .
C6 Fe2 C5 98.6(3) .
C4 Fe2 S1 101.5(2) .
C6 Fe2 S1 148.3(2) .
C5 Fe2 S1 103.7(2) .
C4 Fe2 Fe3 154.3(2) .
C6 Fe2 Fe3 101.51(19) .
C5 Fe2 Fe3 97.4(2) .
S1 Fe2 Fe3 53.76(4) .
C4 Fe2 Fe1 99.6(2) .
C6 Fe2 Fe1 98.9(2) .
C5 Fe2 Fe1 154.9(2) .
S1 Fe2 Fe1 53.63(4) .
Fe3 Fe2 Fe1 61.54(3) .
C8 Fe3 C9 109.9(3) .
C8 Fe3 C7 93.9(3) .
C9 Fe3 C7 95.6(3) .
C8 Fe3 S1 138.58(18) .
C9 Fe3 S1 108.3(2) .
C7 Fe3 S1 97.9(2) .
C8 Fe3 Cu1 69.33(17) .
C9 Fe3 Cu1 72.08(19) .
C7 Fe3 Cu1 153.0(2) .
S1 Fe3 Cu1 108.63(4) .
C8 Fe3 Fe2 85.88(18) .
C9 Fe3 Fe2 159.5(2) .
C7 Fe3 Fe2 96.3(2) .
S1 Fe3 Fe2 53.50(4) .
Cu1 Fe3 Fe2 103.05(3) .
C8 Fe3 Fe1 102.67(17) .
C9 Fe3 Fe1 103.2(2) .
C7 Fe3 Fe1 148.7(2) .
S1 Fe3 Fe1 52.60(4) .
Cu1 Fe3 Fe1 58.08(2) .
Fe2 Fe3 Fe1 59.26(3) .
C11 Fe4 C10 95.8(3) .
C11 Fe4 C12 106.4(4) .
C10 Fe4 C12 94.7(3) .
C11 Fe4 S2 108.8(2) .
C10 Fe4 S2 96.6(2) .
C12 Fe4 S2 141.6(3) .
C11 Fe4 Cu3 73.69(19) .
C10 Fe4 Cu3 154.3(2) .
C12 Fe4 Cu3 67.15(18) .
S2 Fe4 Cu3 108.88(4) .
C11 Fe4 Fe6 156.7(2) .
C10 Fe4 Fe6 100.2(2) .
C12 Fe4 Fe6 89.1(3) .
S2 Fe4 Fe6 52.75(4) .
Cu3 Fe4 Fe6 97.56(3) .
C11 Fe4 Fe5 99.32(19) .
C10 Fe4 Fe5 148.3(2) .
C12 Fe4 Fe5 107.3(2) .
S2 Fe4 Fe5 52.12(4) .
Cu3 Fe4 Fe5 57.33(2) .
Fe6 Fe4 Fe5 58.77(3) .
C15 Fe5 C13 99.2(3) .
C15 Fe5 C14 92.6(3) .
C13 Fe5 C14 107.4(2) .
C15 Fe5 S2 99.69(18) .
C13 Fe5 S2 104.58(18) .
C14 Fe5 S2 143.29(18) .
C15 Fe5 Cu3 151.75(18) .
C13 Fe5 Cu3 74.01(19) .
C14 Fe5 Cu3 64.69(17) .
S2 Fe5 Cu3 108.56(4) .
C15 Fe5 Fe6 99.12(18) .
C13 Fe5 Fe6 153.18(17) .
C14 Fe5 Fe6 91.17(17) .
S2 Fe5 Fe6 52.88(4) .
Cu3 Fe5 Fe6 97.96(3) .
C15 Fe5 Fe4 150.42(18) .
C13 Fe5 Fe4 96.15(17) .
C14 Fe5 Fe4 106.76(18) .
S2 Fe5 Fe4 51.74(4) .
Cu3 Fe5 Fe4 57.39(3) .
Fe6 Fe5 Fe4 59.26(3) .
C18 Fe6 C17 97.1(3) .
C18 Fe6 C16 96.5(3) .
C17 Fe6 C16 100.5(4) .
C18 Fe6 S2 104.2(2) .
C17 Fe6 S2 100.5(2) .
C16 Fe6 S2 148.2(2) .
C18 Fe6 Fe5 155.0(3) .
C17 Fe6 Fe5 98.4(2) .
C16 Fe6 Fe5 99.8(2) .
S2 Fe6 Fe5 53.60(4) .
C18 Fe6 Fe4 96.4(3) .
C17 Fe6 Fe4 152.7(2) .
C16 Fe6 Fe4 101.4(3) .
S2 Fe6 Fe4 53.05(4) .
Fe5 Fe6 Fe4 61.97(3) .
P1 Cu1 C1 105.76(15) .
P1 Cu1 C8 121.31(15) .
C1 Cu1 C8 89.47(18) .
P1 Cu1 Fe1 139.56(4) .
C1 Cu1 Fe1 42.52(15) .
C8 Cu1 Fe1 88.20(13) .
P1 Cu1 Fe3 156.27(4) .
C1 Cu1 Fe3 91.55(14) .
C8 Cu1 Fe3 41.12(15) .
Fe1 Cu1 Fe3 63.76(3) .
N1 Cu2 N2 94.66(19) .
N1 Cu2 P2 125.10(14) .
N2 Cu2 P2 108.28(14) .
N1 Cu2 S1 101.06(15) 2_575
N2 Cu2 S1 100.38(14) 2_575
P2 Cu2 S1 121.62(5) 2_575
P3 Cu3 C14 107.13(14) .
P3 Cu3 C12 115.84(17) .
C14 Cu3 C12 102.2(3) .
P3 Cu3 Fe5 142.97(4) .
C14 Cu3 Fe5 43.37(15) .
C12 Cu3 Fe5 95.35(19) .
P3 Cu3 Fe4 151.74(4) .
C14 Cu3 Fe4 96.94(13) .
C12 Cu3 Fe4 42.50(16) .
Fe5 Cu3 Fe4 65.28(3) .
N4 Cu4 N3 92.20(18) .
N4 Cu4 P4 126.17(14) .
N3 Cu4 P4 112.48(15) .
N4 Cu4 S2 101.37(15) 2_574
N3 Cu4 S2 98.61(15) 2_574
P4 Cu4 S2 119.70(5) 2_574
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.152(7) .
C1 Fe1 1.774(6) .
C1 Cu1 2.369(5) .
C2 O2 1.141(7) .
C2 Fe1 1.789(7) .
C3 O3 1.153(8) .
C3 Fe1 1.763(6) .
C4 O4 1.158(8) .
C4 Fe2 1.776(7) .
C5 O5 1.132(8) .
C5 Fe2 1.787(7) .
C6 O6 1.137(8) .
C6 Fe2 1.778(7) .
C7 O7 1.141(7) .
C7 Fe3 1.777(6) .
C8 O8 1.159(7) .
C8 Fe3 1.763(7) .
C8 Cu1 2.508(5) .
C9 O9 1.149(7) .
C9 Fe3 1.770(6) .
C10 O10 1.137(7) .
C10 Fe4 1.773(6) .
C11 O11 1.155(8) .
C11 Fe4 1.760(8) .
C12 O12 1.155(8) .
C12 Fe4 1.779(7) .
C12 Cu3 2.426(6) .
C13 O13 1.148(7) .
C13 Fe5 1.778(6) .
C14 O14 1.157(7) .
C14 Fe5 1.790(6) .
C14 Cu3 2.356(5) .
C15 O15 1.143(7) .
C15 Fe5 1.762(6) .
C16 O16 1.146(8) .
C16 Fe6 1.774(7) .
C17 O17 1.149(9) .
C17 Fe6 1.767(8) .
C18 O18 1.146(7) .
C18 Fe6 1.765(6) .
C19 C24 1.371(8) .
C19 C20 1.379(8) .
C19 P1 1.824(4) .
C20 C21 1.391(8) .
C20 H20 0.9500 .
C21 C22 1.357(10) .
C21 H21 0.9500 .
C22 C23 1.363(9) .
C22 H22 0.9500 .
C23 C24 1.377(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.359(8) .
C25 C26 1.378(8) .
C25 P1 1.839(5) .
C26 C27 1.374(8) .
C26 H26 0.9500 .
C27 C28 1.386(9) .
C27 H27 0.9500 .
C28 C29 1.360(9) .
C28 H28 0.9500 .
C29 C30 1.390(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.519(6) .
C31 P1 1.827(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 P2 1.843(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.388(8) .
C33 C38 1.391(7) .
C33 P2 1.822(4) .
C34 C35 1.387(7) .
C34 H34 0.9500 .
C35 C36 1.380(8) .
C35 H35 0.9500 .
C36 C37 1.358(9) .
C36 H36 0.9500 .
C37 C38 1.388(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.369(8) .
C39 C40 1.394(7) .
C39 P2 1.838(4) .
C40 C41 1.380(7) .
C40 H40 0.9500 .
C41 C42 1.363(9) .
C41 H41 0.9500 .
C42 C43 1.367(9) .
C42 H42 0.9500 .
C43 C44 1.393(7) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 N1 1.127(6) .
C45 C46 1.448(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 N2 1.110(6) .
C47 C48 1.464(7) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.377(8) .
C49 C54 1.387(8) .
C49 P3 1.826(5) .
C50 C51 1.384(8) .
C50 H50 0.9500 .
C51 C52 1.357(10) .
C51 H51 0.9500 .
C52 C53 1.398(10) .
C52 H52 0.9500 .
C53 C54 1.366(8) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C60 1.367(8) .
C55 C56 1.397(7) .
C55 P3 1.830(5) .
C56 C57 1.389(7) .
C56 H56 0.9500 .
C57 C58 1.353(9) .
C57 H57 0.9500 .
C58 C59 1.381(9) .
C58 H58 0.9500 .
C59 C60 1.398(8) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.536(6) .
C61 P3 1.831(5) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 P4 1.829(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C68 1.373(7) .
C63 C64 1.391(8) .
C63 P4 1.824(4) .
C64 C65 1.377(7) .
C64 H64 0.9500 .
C65 C66 1.374(9) .
C65 H65 0.9500 .
C66 C67 1.374(9) .
C66 H66 0.9500 .
C67 C68 1.389(7) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C74 1.378(8) .
C69 C70 1.388(8) .
C69 P4 1.826(5) .
C70 C71 1.373(8) .
C70 H70 0.9500 .
C71 C72 1.377(10) .
C71 H71 0.9500 .
C72 C73 1.370(10) .
C72 H72 0.9500 .
C73 C74 1.370(8) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 N3 1.128(6) .
C75 C76 1.453(8) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 N4 1.109(7) .
C77 C78 1.455(9) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
N1 Cu2 2.021(4) .
N2 Cu2 2.064(4) .
N3 Cu4 2.067(4) .
N4 Cu4 2.021(4) .
P1 Cu1 2.2250(14) .
P2 Cu2 2.2245(13) .
P3 Cu3 2.2241(14) .
P4 Cu4 2.1978(13) .
S1 Fe2 2.1807(14) .
S1 Fe1 2.1842(14) .
S1 Fe3 2.1881(15) .
S1 Cu2 2.3148(14) 2_574
S2 Fe6 2.1538(15) .
S2 Fe4 2.1625(15) .
S2 Fe5 2.1739(13) .
S2 Cu4 2.3250(14) 2_575
Fe1 Cu1 2.5092(9) .
Fe1 Fe2 2.5924(10) .
Fe1 Fe3 2.6514(9) .
Fe2 Fe3 2.5906(10) .
Fe3 Cu1 2.5113(9) .
Fe4 Cu3 2.4796(9) .
Fe4 Fe6 2.6036(12) .
Fe4 Fe5 2.6739(9) .
Fe5 Cu3 2.4779(9) .
Fe5 Fe6 2.5901(9) .
Cu2 S1 2.3148(14) 2_575
Cu4 S2 2.3250(14) 2_574
