#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009425.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_7009425
loop_
_publ_author_name
'Costa, Judite'
'Delgado, Rita'
'Drew, Michael G. B.'
'Félix, Vitor'
'Saint-Maurice, André'
_publ_section_title
;
 A new redox-responsive 14-membered tetraazamacrocycle with
 ferrocenylmethyl arms as receptor for sensing transition-metal ions
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1907
_journal_paper_doi               10.1039/b000938p
_journal_year                    2000
_chemical_formula_moiety         '[CuL1Cl][CuL1I]Cl2.1.25H2O'
_chemical_formula_sum            'C72 H90.5 Cl3 Cu2 Fe4 I N8 O1.25'
_chemical_formula_weight         1671.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.310(10)
_cell_angle_beta                 96.640(10)
_cell_angle_gamma                108.040(10)
_cell_formula_units_Z            2
_cell_length_a                   12.292(14)
_cell_length_b                   17.784(19)
_cell_length_c                   19.35(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3982(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13980
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.767
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1709
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         13980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1719P)²+16.6026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.3011
_reflns_number_gt                8821
_reflns_number_total             13980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000938p.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+16.6026P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+16.6026P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3981(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C72 H90.50 Cl3 Cu2 Fe4 I N8 O1.25'
_cod_database_code               7009425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
CuA Cu 0.72745(11) 0.71512(8) 0.43721(7) 0.0499(3) Uani 1 d . . .
ClA Cl 0.7692(3) 0.6961(3) 0.5827(2) 0.1016(14) Uani 1 d . . .
N1A N 0.8270(8) 0.8295(6) 0.4460(5) 0.058(2) Uani 1 d . . .
C2A C 0.9432(12) 0.8364(9) 0.4825(7) 0.082(4) Uani 1 d . . .
H2A1 H 0.9348 0.8199 0.5293 0.098 Uiso 1 calc R . .
H2A2 H 0.9898 0.8919 0.4870 0.098 Uiso 1 calc R . .
C3A C 1.0109(10) 0.7874(9) 0.4471(7) 0.078(4) Uani 1 d . . .
H3A1 H 1.0126 0.7999 0.3988 0.093 Uiso 1 calc R . .
H3A2 H 1.0900 0.8048 0.4700 0.093 Uiso 1 calc R . .
C4A C 0.9665(11) 0.7041(9) 0.4482(7) 0.072(4) Uani 1 d . . .
H4A1 H 0.9589 0.6917 0.4961 0.086 Uiso 1 calc R . .
H4A2 H 1.0223 0.6811 0.4326 0.086 Uiso 1 calc R . .
N5A N 0.8507(8) 0.6646(5) 0.4038(5) 0.054(2) Uani 1 d . . .
C6A C 0.8068(12) 0.5793(8) 0.4169(7) 0.074(4) Uani 1 d . . .
H6A1 H 0.8327 0.5486 0.3836 0.089 Uiso 1 calc R . .
H6A2 H 0.8398 0.5723 0.4633 0.089 Uiso 1 calc R . .
C7A C 0.6797(12) 0.5480(7) 0.4114(6) 0.063(3) Uani 1 d . . .
N8A N 0.6298(8) 0.6065(6) 0.4252(4) 0.059(2) Uani 1 d . . .
C9A C 0.5155(11) 0.5888(7) 0.4277(6) 0.064(3) Uani 1 d . . .
C10A C 0.4847(10) 0.6570(9) 0.4552(7) 0.076(4) Uani 1 d . . .
H10A H 0.4945 0.6597 0.5058 0.091 Uiso 1 calc R . .
H10B H 0.4045 0.6503 0.4388 0.091 Uiso 1 calc R . .
N11A N 0.5625(8) 0.7341(6) 0.4307(5) 0.056(2) Uani 1 d . . .
C12A C 0.5632(12) 0.8033(9) 0.4774(6) 0.072(4) Uani 1 d . . .
H12A H 0.4887 0.8119 0.4690 0.087 Uiso 1 calc R . .
H12B H 0.5753 0.7918 0.5257 0.087 Uiso 1 calc R . .
C13A C 0.6557(15) 0.8767(9) 0.4650(7) 0.084(4) Uani 1 d . . .
H13A H 0.6422 0.9222 0.4874 0.101 Uiso 1 calc R . .
H13B H 0.6510 0.8828 0.4153 0.101 Uiso 1 calc R . .
C14A C 0.7774(13) 0.8762(8) 0.4925(8) 0.081(4) Uani 1 d . . .
H14A H 0.8285 0.9306 0.4993 0.097 Uiso 1 calc R . .
H14B H 0.7757 0.8547 0.5378 0.097 Uiso 1 calc R . .
C15A C 0.6078(17) 0.4710(8) 0.3910(8) 0.092(5) Uani 1 d . . .
H15A H 0.6372 0.4313 0.3773 0.110 Uiso 1 calc R . .
C16A C 0.4905(17) 0.4560(9) 0.3920(9) 0.102(6) Uani 1 d . . .
H16A H 0.4415 0.4045 0.3799 0.122 Uiso 1 calc R . .
C17A C 0.4420(13) 0.5138(10) 0.4103(7) 0.085(5) Uani 1 d . . .
H17A H 0.3628 0.5018 0.4107 0.102 Uiso 1 calc R . .
C76A C 0.5205(9) 0.7387(7) 0.3550(5) 0.048(2) Uani 1 d . . .
H76A H 0.5644 0.7896 0.3407 0.058 Uiso 1 calc R . .
H76B H 0.5371 0.6979 0.3272 0.058 Uiso 1 calc R . .
C56A C 0.8679(9) 0.6689(7) 0.3263(6) 0.056(3) Uani 1 d . . .
H56A H 0.9083 0.7234 0.3183 0.067 Uiso 1 calc R . .
H56B H 0.9163 0.6371 0.3158 0.067 Uiso 1 calc R . .
C11A C 0.8371(12) 0.8651(7) 0.3775(6) 0.070(3) Uani 1 d . . .
H11A H 0.8771 0.9210 0.3853 0.085 Uiso 1 calc R . .
H11B H 0.7613 0.8566 0.3529 0.085 Uiso 1 calc R . .
H11C H 0.8792 0.8405 0.3503 0.085 Uiso 1 calc R . .
C71A C 0.3961(9) 0.7292(6) 0.3388(5) 0.048(2) Uani 1 d . . .
C72A C 0.3083(9) 0.6567(6) 0.3093(5) 0.051(3) Uani 1 d . . .
H72A H 0.3207 0.6096 0.2959 0.061 Uiso 1 calc R . .
C73A C 0.1993(10) 0.6703(8) 0.3043(7) 0.069(3) Uani 1 d . . .
H73A H 0.1283 0.6326 0.2884 0.083 Uiso 1 calc R . .
C74A C 0.2160(12) 0.7480(10) 0.3268(7) 0.078(4) Uani 1 d . . .
H74A H 0.1585 0.7717 0.3280 0.094 Uiso 1 calc R . .
C75A C 0.3374(11) 0.7863(8) 0.3479(6) 0.064(3) Uani 1 d . . .
H75A H 0.3720 0.8392 0.3645 0.077 Uiso 1 calc R . .
C83A C 0.2390(10) 0.7253(8) 0.1443(6) 0.063(3) Uani 1 d . . .
H83A H 0.1700 0.6866 0.1263 0.076 Uiso 1 calc R . .
C84A C 0.2498(13) 0.8010(9) 0.1685(7) 0.076(4) Uani 1 d . . .
H84A H 0.1895 0.8220 0.1697 0.091 Uiso 1 calc R . .
C85A C 0.3667(13) 0.8417(8) 0.1910(7) 0.077(4) Uani 1 d . . .
H85A H 0.3976 0.8942 0.2093 0.092 Uiso 1 calc R . .
C81A C 0.4278(11) 0.7892(9) 0.1811(7) 0.076(4) Uani 1 d . . .
H81A H 0.5071 0.8004 0.1924 0.091 Uiso 1 calc R . .
C82A C 0.3488(10) 0.7152(8) 0.1509(6) 0.066(3) Uani 1 d . . .
H82A H 0.3662 0.6697 0.1381 0.079 Uiso 1 calc R . .
Fe2A Fe 0.31075(12) 0.74632(9) 0.24681(8) 0.0466(4) Uani 1 d . . .
C51A C 0.7590(10) 0.6409(7) 0.2783(6) 0.053(3) Uani 1 d . . .
C52A C 0.6954(11) 0.5608(8) 0.2491(6) 0.069(3) Uani 1 d . . .
H52A H 0.7141 0.5153 0.2594 0.082 Uiso 1 calc R . .
C53A C 0.6001(12) 0.5640(10) 0.2022(7) 0.085(5) Uani 1 d . . .
H53A H 0.5449 0.5207 0.1768 0.101 Uiso 1 calc R . .
C54A C 0.6026(10) 0.6410(10) 0.2005(7) 0.077(4) Uani 1 d . . .
H54A H 0.5480 0.6579 0.1739 0.093 Uiso 1 calc R . .
C55A C 0.6987(10) 0.6916(7) 0.2445(6) 0.057(3) Uani 1 d . . .
H55A H 0.7199 0.7466 0.2508 0.069 Uiso 1 calc R . .
C65A C 0.8752(11) 0.7112(7) 0.1276(7) 0.071(4) Uani 1 d . . .
H65A H 0.9078 0.7650 0.1418 0.085 Uiso 1 calc R . .
C64A C 0.7782(12) 0.6781(8) 0.0784(6) 0.069(3) Uani 1 d . . .
H64A H 0.7346 0.7052 0.0539 0.083 Uiso 1 calc R . .
C63A C 0.7580(12) 0.5933(8) 0.0728(7) 0.071(3) Uani 1 d . . .
H63A H 0.6983 0.5558 0.0441 0.085 Uiso 1 calc R . .
C62A C 0.8418(12) 0.5782(8) 0.1167(7) 0.072(3) Uani 1 d . . .
H62A H 0.8485 0.5280 0.1221 0.086 Uiso 1 calc R . .
C61A C 0.9173(10) 0.6486(9) 0.1531(6) 0.069(3) Uani 1 d . . .
H61A H 0.9806 0.6538 0.1865 0.083 Uiso 1 calc R . .
Fe1A Fe 0.75319(12) 0.63143(9) 0.17234(8) 0.0467(4) Uani 1 d . . .
CuB Cu 0.84437(10) 1.09040(6) 0.17391(6) 0.0393(3) Uani 1 d . . .
N1B N 0.8171(9) 1.1037(5) 0.2733(5) 0.059(2) Uani 1 d . . .
C2B C 0.9032(12) 1.0768(8) 0.3209(6) 0.071(3) Uani 1 d . . .
H2B1 H 0.8864 1.0812 0.3684 0.085 Uiso 1 calc R . .
H2B2 H 0.8901 1.0211 0.3083 0.085 Uiso 1 calc R . .
C3B C 1.0275(13) 1.1199(8) 0.3202(6) 0.077(4) Uani 1 d . . .
H3B1 H 1.0718 1.1038 0.3583 0.092 Uiso 1 calc R . .
H3B2 H 1.0401 1.1763 0.3290 0.092 Uiso 1 calc R . .
C4B C 1.0737(11) 1.1065(7) 0.2525(6) 0.068(3) Uani 1 d . . .
H4B1 H 1.1571 1.1299 0.2600 0.081 Uiso 1 calc R . .
H4B2 H 1.0565 1.0499 0.2424 0.081 Uiso 1 calc R . .
N5B N 1.0277(7) 1.1392(5) 0.1902(4) 0.048(2) Uani 1 d . . .
C6B C 1.0632(9) 1.1091(6) 0.1269(5) 0.046(2) Uani 1 d . . .
H6B1 H 1.0725 1.0577 0.1346 0.055 Uiso 1 calc R . .
H6B2 H 1.1376 1.1449 0.1193 0.055 Uiso 1 calc R . .
C7B C 0.9787(9) 1.1010(5) 0.0631(6) 0.045(2) Uani 1 d . . .
N8B N 0.8711(6) 1.0866(4) 0.0778(4) 0.0364(16) Uani 1 d . . .
C9B C 0.7810(8) 1.0673(5) 0.0263(5) 0.041(2) Uani 1 d . . .
C10B C 0.6677(8) 1.0419(5) 0.0551(5) 0.046(2) Uani 1 d . . .
H10C H 0.6091 1.0531 0.0229 0.055 Uiso 1 calc R . .
H10D H 0.6442 0.9851 0.0592 0.055 Uiso 1 calc R . .
N11B N 0.6757(6) 1.0828(4) 0.1234(4) 0.0410(18) Uani 1 d . . .
C12B C 0.5819(9) 1.0345(6) 0.1633(6) 0.055(3) Uani 1 d . . .
H12C H 0.5077 1.0367 0.1418 0.066 Uiso 1 calc R . .
H12D H 0.5799 0.9795 0.1596 0.066 Uiso 1 calc R . .
C13B C 0.5992(12) 1.0628(8) 0.2381(7) 0.077(4) Uani 1 d . . .
H13C H 0.5296 1.0358 0.2577 0.093 Uiso 1 calc R . .
H13D H 0.6075 1.1189 0.2410 0.093 Uiso 1 calc R . .
C14B C 0.7009(11) 1.0517(7) 0.2839(6) 0.065(3) Uani 1 d . . .
H14C H 0.6910 1.0603 0.3323 0.078 Uiso 1 calc R . .
H14D H 0.6987 0.9970 0.2763 0.078 Uiso 1 calc R . .
C15B C 1.0030(11) 1.1001(6) -0.0050(6) 0.053(3) Uani 1 d . . .
H15B H 1.0784 1.1102 -0.0146 0.063 Uiso 1 calc R . .
C16B C 0.9095(11) 1.0834(6) -0.0592(6) 0.057(3) Uani 1 d . . .
H16B H 0.9231 1.0831 -0.1055 0.068 Uiso 1 calc R . .
C17B C 0.7997(10) 1.0676(6) -0.0441(6) 0.055(3) Uani 1 d . . .
H17B H 0.7380 1.0573 -0.0797 0.066 Uiso 1 calc R . .
Fe2B Fe 0.51802(13) 1.26912(9) 0.05543(8) 0.0491(4) Uani 1 d . . .
C71B C 0.5629(8) 1.1688(5) 0.0720(5) 0.044(2) Uani 1 d . . .
C72B C 0.4541(9) 1.1604(8) 0.0947(7) 0.065(3) Uani 1 d . . .
H72B H 0.4351 1.1514 0.1394 0.078 Uiso 1 calc R . .
C73B C 0.3774(10) 1.1691(8) 0.0332(8) 0.070(3) Uani 1 d . . .
H73B H 0.3005 1.1666 0.0320 0.084 Uiso 1 calc R . .
C74B C 0.4407(10) 1.1815(7) -0.0221(6) 0.060(3) Uani 1 d . . .
H74B H 0.4124 1.1887 -0.0672 0.073 Uiso 1 calc R . .
C75B C 0.5520(9) 1.1818(6) -0.0008(5) 0.050(2) Uani 1 d . . .
H75B H 0.6103 1.1891 -0.0290 0.060 Uiso 1 calc R . .
C85B C 0.6373(11) 1.3759(7) 0.0406(8) 0.074(4) Uani 1 d . . .
H85B H 0.6978 1.3845 0.0140 0.089 Uiso 1 calc R . .
C84B C 0.5179(14) 1.3746(8) 0.0178(10) 0.090(5) Uani 1 d . . .
H84B H 0.4880 1.3808 -0.0272 0.108 Uiso 1 calc R . .
C83B C 0.4584(15) 1.3627(9) 0.0742(9) 0.091(5) Uani 1 d . . .
H83B H 0.3819 1.3609 0.0733 0.109 Uiso 1 calc R . .
C82B C 0.5277(18) 1.3536(9) 0.1323(9) 0.101(6) Uani 1 d . . .
H82B H 0.5076 1.3443 0.1767 0.121 Uiso 1 calc R . .
C81B C 0.6388(12) 1.3617(7) 0.1096(9) 0.083(5) Uani 1 d . . .
H81B H 0.7028 1.3577 0.1381 0.100 Uiso 1 calc R . .
C51B C 1.0343(8) 1.2690(5) 0.1414(6) 0.047(2) Uani 1 d . . .
C52B C 0.9456(9) 1.3034(6) 0.1428(7) 0.061(3) Uani 1 d . . .
H52B H 0.9036 1.3047 0.1796 0.073 Uiso 1 calc R . .
C53B C 0.9315(11) 1.3369(8) 0.0750(7) 0.072(4) Uani 1 d . . .
H53B H 0.8763 1.3608 0.0604 0.087 Uiso 1 calc R . .
C54B C 1.0153(11) 1.3262(7) 0.0369(7) 0.072(3) Uani 1 d . . .
H54B H 1.0278 1.3437 -0.0070 0.086 Uiso 1 calc R . .
C55B C 1.0769(11) 1.2855(6) 0.0751(6) 0.060(3) Uani 1 d . . .
H55B H 1.1372 1.2707 0.0603 0.072 Uiso 1 calc R . .
C61B C 1.2526(14) 1.4471(11) 0.1790(15) 0.118(8) Uani 1 d . . .
H61B H 1.3101 1.4244 0.1914 0.141 Uiso 1 calc R . .
C62B C 1.177(3) 1.4514(12) 0.2205(10) 0.136(10) Uani 1 d . . .
H62B H 1.1692 1.4316 0.2641 0.163 Uiso 1 calc R . .
C63B C 1.111(2) 1.4919(16) 0.185(2) 0.156(14) Uani 1 d . . .
H63B H 1.0553 1.5088 0.2037 0.188 Uiso 1 calc R . .
C64B C 1.138(4) 1.5034(12) 0.120(2) 0.205(19) Uani 1 d . . .
H64B H 1.1010 1.5233 0.0839 0.247 Uiso 1 calc R . .
C65B C 1.242(2) 1.4761(12) 0.1209(13) 0.127(10) Uani 1 d . . .
H65B H 1.2883 1.4797 0.0858 0.152 Uiso 1 calc R . .
Fe1B Fe 1.09273(14) 1.38864(9) 0.12984(10) 0.0612(5) Uani 1 d . . .
C11B C 0.8282(12) 1.1857(7) 0.2964(6) 0.068(3) Uani 1 d . . .
H11D H 0.7764 1.2041 0.2657 0.082 Uiso 1 calc R . .
H11E H 0.9061 1.2190 0.2955 0.082 Uiso 1 calc R . .
H11F H 0.8093 1.1877 0.3431 0.082 Uiso 1 calc R . .
C76B C 0.6705(8) 1.1655(5) 0.1163(5) 0.043(2) Uani 1 d . . .
H76C H 0.7374 1.1959 0.0959 0.052 Uiso 1 calc R . .
H76D H 0.6747 1.1906 0.1624 0.052 Uiso 1 calc R . .
C56B C 1.0796(10) 1.2289(6) 0.1984(6) 0.055(3) Uani 1 d . . .
H56C H 1.0641 1.2485 0.2425 0.065 Uiso 1 calc R . .
H56D H 1.1627 1.2430 0.2000 0.065 Uiso 1 calc R . .
IB I 0.81482(7) 0.92021(4) 0.17003(4) 0.0638(3) Uani 1 d . . .
Cl11 Cl 0.804(3) 0.3899(18) 0.2803(16) 0.184(10) Uiso 0.30 d P . .
Cl12 Cl 0.877(3) 0.4147(17) 0.3101(15) 0.122(8) Uiso 0.20 d P . .
Cl3 Cl 0.0362(18) 0.8590(12) 0.2645(11) 0.112(6) Uiso 0.25 d P . .
Cl4 Cl 0.671(2) 1.0985(14) 0.4734(12) 0.125(6) Uiso 0.25 d P . .
Cl5 Cl 0.189(2) 0.9660(16) 0.3790(14) 0.147(8) Uiso 0.25 d P . .
Cl6 Cl 1.391(2) 1.2394(17) 0.2987(15) 0.153(9) Uiso 0.25 d P . .
Cl7 Cl 0.708(3) 1.2465(19) 0.4494(16) 0.165(10) Uiso 0.25 d P . .
Cl8 Cl 0.620(3) 1.272(2) 0.3108(17) 0.177(11) Uiso 0.25 d P . .
OW1 O 0.712(4) 0.974(2) -0.214(2) 0.090(11) Uiso 0.25 d P . .
OW2 O 0.831(3) 1.4064(18) 0.5067(15) 0.138(9) Uiso 0.50 d P . .
OW3 O 0.482(4) 1.000(2) 0.405(2) 0.090(11) Uiso 0.25 d P . .
OW4 O 0.130(4) 0.443(3) 0.405(3) 0.111(15) Uiso 0.25 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8A CuA N1A 177.8(3) . . ?
N8A CuA N5A 82.6(4) . . ?
N1A CuA N5A 97.7(4) . . ?
N8A CuA N11A 81.0(4) . . ?
N1A CuA N11A 98.0(4) . . ?
N5A CuA N11A 154.8(4) . . ?
C2A N1A C11A 110.3(10) . . ?
C2A N1A C14A 105.8(10) . . ?
C11A N1A C14A 109.3(10) . . ?
C2A N1A CuA 109.2(8) . . ?
C11A N1A CuA 113.2(7) . . ?
C14A N1A CuA 108.8(8) . . ?
N1A C2A C3A 116.1(10) . . ?
C4A C3A C2A 116.0(12) . . ?
C3A C4A N5A 115.5(10) . . ?
C6A N5A C4A 110.0(9) . . ?
C6A N5A C56A 107.5(9) . . ?
C4A N5A C56A 108.7(8) . . ?
C6A N5A CuA 105.1(7) . . ?
C4A N5A CuA 108.8(8) . . ?
C56A N5A CuA 116.6(6) . . ?
C7A C6A N5A 113.3(9) . . ?
N8A C7A C15A 118.7(13) . . ?
N8A C7A C6A 112.9(10) . . ?
C15A C7A C6A 128.2(13) . . ?
C9A N8A C7A 121.7(11) . . ?
C9A N8A CuA 120.0(9) . . ?
C7A N8A CuA 118.2(8) . . ?
N8A C9A C17A 121.3(15) . . ?
N8A C9A C10A 112.4(10) . . ?
C17A C9A C10A 126.1(14) . . ?
C9A C10A N11A 109.7(9) . . ?
C12A N11A C76A 113.6(9) . . ?
C12A N11A C10A 109.7(10) . . ?
C76A N11A C10A 108.2(9) . . ?
C12A N11A CuA 113.2(7) . . ?
C76A N11A CuA 108.6(6) . . ?
C10A N11A CuA 102.9(7) . . ?
C13A C12A N11A 111.3(11) . . ?
C12A C13A C14A 113.4(12) . . ?
N1A C14A C13A 114.8(10) . . ?
C16A C15A C7A 117.1(15) . . ?
C15A C16A C17A 123.6(14) . . ?
C9A C17A C16A 117.0(15) . . ?
C71A C76A N11A 115.4(8) . . ?
C51A C56A N5A 113.4(9) . . ?
C75A C71A C72A 106.1(10) . . ?
C75A C71A C76A 129.2(10) . . ?
C72A C71A C76A 124.7(9) . . ?
C75A C71A Fe2A 68.0(6) . . ?
C72A C71A Fe2A 68.9(5) . . ?
C76A C71A Fe2A 127.4(7) . . ?
C73A C72A C71A 108.0(10) . . ?
C73A C72A Fe2A 70.9(6) . . ?
C71A C72A Fe2A 69.6(6) . . ?
C74A C73A C72A 109.2(12) . . ?
C74A C73A Fe2A 69.6(7) . . ?
C72A C73A Fe2A 68.4(6) . . ?
C73A C74A C75A 108.4(11) . . ?
C73A C74A Fe2A 71.2(7) . . ?
C75A C74A Fe2A 67.8(6) . . ?
C71A C75A C74A 108.4(11) . . ?
C71A C75A Fe2A 70.6(6) . . ?
C74A C75A Fe2A 70.7(7) . . ?
C84A C83A C82A 109.3(12) . . ?
C84A C83A Fe2A 69.7(7) . . ?
C82A C83A Fe2A 70.6(7) . . ?
C83A C84A C85A 108.8(12) . . ?
C83A C84A Fe2A 71.1(7) . . ?
C85A C84A Fe2A 69.8(7) . . ?
C81A C85A C84A 107.4(13) . . ?
C81A C85A Fe2A 69.7(7) . . ?
C84A C85A Fe2A 69.8(7) . . ?
C85A C81A C82A 108.7(12) . . ?
C85A C81A Fe2A 70.2(7) . . ?
C82A C81A Fe2A 71.1(7) . . ?
C83A C82A C81A 105.8(12) . . ?
C83A C82A Fe2A 69.3(7) . . ?
C81A C82A Fe2A 68.1(7) . . ?
C75A Fe2A C81A 122.2(6) . . ?
C75A Fe2A C85A 107.4(6) . . ?
C81A Fe2A C85A 40.1(6) . . ?
C75A Fe2A C84A 123.7(6) . . ?
C81A Fe2A C84A 67.5(6) . . ?
C85A Fe2A C84A 40.4(6) . . ?
C75A Fe2A C72A 69.4(5) . . ?
C81A Fe2A C72A 125.7(5) . . ?
C85A Fe2A C72A 162.2(6) . . ?
C84A Fe2A C72A 155.9(6) . . ?
C75A Fe2A C71A 41.4(4) . . ?
C81A Fe2A C71A 108.5(5) . . ?
C85A Fe2A C71A 124.5(5) . . ?
C84A Fe2A C71A 161.0(5) . . ?
C72A Fe2A C71A 41.6(4) . . ?
C75A Fe2A C83A 159.2(5) . . ?
C81A Fe2A C83A 67.5(5) . . ?
C85A Fe2A C83A 67.2(5) . . ?
C84A Fe2A C83A 39.3(5) . . ?
C72A Fe2A C83A 122.0(5) . . ?
C71A Fe2A C83A 158.2(5) . . ?
C75A Fe2A C74A 41.5(5) . . ?
C81A Fe2A C74A 157.9(7) . . ?
C85A Fe2A C74A 121.8(6) . . ?
C84A Fe2A C74A 107.0(6) . . ?
C72A Fe2A C74A 68.2(5) . . ?
C71A Fe2A C74A 69.4(5) . . ?
C83A Fe2A C74A 122.7(5) . . ?
C75A Fe2A C82A 158.7(5) . . ?
C81A Fe2A C82A 40.8(5) . . ?
C85A Fe2A C82A 68.0(6) . . ?
C84A Fe2A C82A 67.3(6) . . ?
C72A Fe2A C82A 108.3(5) . . ?
C71A Fe2A C82A 122.7(5) . . ?
C83A Fe2A C82A 40.1(5) . . ?
C74A Fe2A C82A 158.9(6) . . ?
C75A Fe2A C73A 68.1(6) . . ?
C81A Fe2A C73A 162.3(6) . . ?
C85A Fe2A C73A 155.9(6) . . ?
C84A Fe2A C73A 120.8(6) . . ?
C72A Fe2A C73A 40.7(5) . . ?
C71A Fe2A C73A 68.8(5) . . ?
C83A Fe2A C73A 108.1(5) . . ?
C74A Fe2A C73A 39.2(6) . . ?
C82A Fe2A C73A 124.7(6) . . ?
C52A C51A C55A 105.5(10) . . ?
C52A C51A C56A 128.7(11) . . ?
C55A C51A C56A 125.5(10) . . ?
C52A C51A Fe1A 68.8(6) . . ?
C55A C51A Fe1A 68.1(6) . . ?
C56A C51A Fe1A 122.8(8) . . ?
C53A C52A C51A 108.1(13) . . ?
C53A C52A Fe1A 70.7(8) . . ?
C51A C52A Fe1A 69.5(6) . . ?
C54A C53A C52A 108.6(12) . . ?
C54A C53A Fe1A 70.1(8) . . ?
C52A C53A Fe1A 68.9(7) . . ?
C53A C54A C55A 111.0(12) . . ?
C53A C54A Fe1A 71.1(8) . . ?
C55A C54A Fe1A 68.9(7) . . ?
C54A C55A C51A 106.7(11) . . ?
C54A C55A Fe1A 70.7(7) . . ?
C51A C55A Fe1A 69.7(6) . . ?
C64A C65A C61A 109.0(11) . . ?
C64A C65A Fe1A 70.8(7) . . ?
C61A C65A Fe1A 69.1(7) . . ?
C65A C64A C63A 106.9(12) . . ?
C65A C64A Fe1A 69.2(7) . . ?
C63A C64A Fe1A 68.7(7) . . ?
C62A C63A C64A 107.9(12) . . ?
C62A C63A Fe1A 69.9(8) . . ?
C64A C63A Fe1A 69.7(6) . . ?
C63A C62A C61A 111.0(12) . . ?
C63A C62A Fe1A 70.9(7) . . ?
C61A C62A Fe1A 69.9(7) . . ?
C62A C61A C65A 105.3(11) . . ?
C62A C61A Fe1A 69.3(7) . . ?
C65A C61A Fe1A 69.0(7) . . ?
C62A Fe1A C55A 166.4(5) . . ?
C62A Fe1A C65A 68.4(5) . . ?
C55A Fe1A C65A 107.8(5) . . ?
C62A Fe1A C61A 40.8(5) . . ?
C55A Fe1A C61A 127.7(5) . . ?
C65A Fe1A C61A 41.9(5) . . ?
C62A Fe1A C63A 39.2(5) . . ?
C55A Fe1A C63A 153.0(5) . . ?
C65A Fe1A C63A 68.4(5) . . ?
C61A Fe1A C63A 68.4(5) . . ?
C62A Fe1A C52A 107.6(6) . . ?
C55A Fe1A C52A 69.8(5) . . ?
C65A Fe1A C52A 154.0(6) . . ?
C61A Fe1A C52A 118.0(6) . . ?
C63A Fe1A C52A 125.6(6) . . ?
C62A Fe1A C51A 127.2(5) . . ?
C55A Fe1A C51A 42.2(4) . . ?
C65A Fe1A C51A 118.9(5) . . ?
C61A Fe1A C51A 106.5(5) . . ?
C63A Fe1A C51A 163.6(5) . . ?
C52A Fe1A C51A 41.7(5) . . ?
C62A Fe1A C54A 151.9(6) . . ?
C55A Fe1A C54A 40.5(5) . . ?
C65A Fe1A C54A 128.6(7) . . ?
C61A Fe1A C54A 166.7(6) . . ?
C63A Fe1A C54A 119.7(5) . . ?
C52A Fe1A C54A 67.2(6) . . ?
C51A Fe1A C54A 68.5(5) . . ?
C62A Fe1A C64A 68.0(5) . . ?
C55A Fe1A C64A 118.1(5) . . ?
C65A Fe1A C64A 39.9(5) . . ?
C61A Fe1A C64A 69.1(5) . . ?
C63A Fe1A C64A 41.7(5) . . ?
C52A Fe1A C64A 164.4(5) . . ?
C51A Fe1A C64A 152.8(5) . . ?
C54A Fe1A C64A 109.2(6) . . ?
C62A Fe1A C53A 119.1(6) . . ?
C55A Fe1A C53A 68.1(6) . . ?
C65A Fe1A C53A 164.4(7) . . ?
C61A Fe1A C53A 152.5(7) . . ?
C63A Fe1A C53A 108.0(6) . . ?
C52A Fe1A C53A 40.4(6) . . ?
C51A Fe1A C53A 68.9(5) . . ?
C54A Fe1A C53A 38.8(6) . . ?
C64A Fe1A C53A 127.4(6) . . ?
N8B CuB N1B 175.3(3) . . ?
N8B CuB N5B 81.7(3) . . ?
N1B CuB N5B 97.7(4) . . ?
N8B CuB N11B 80.4(3) . . ?
N1B CuB N11B 98.5(4) . . ?
N5B CuB N11B 153.1(3) . . ?
N8B CuB IB 87.7(2) . . ?
N1B CuB IB 97.0(3) . . ?
N5B CuB IB 101.0(2) . . ?
N11B CuB IB 98.2(2) . . ?
C11B N1B C14B 108.5(10) . . ?
C11B N1B C2B 108.6(10) . . ?
C14B N1B C2B 106.0(9) . . ?
C11B N1B CuB 113.4(7) . . ?
C14B N1B CuB 110.8(7) . . ?
C2B N1B CuB 109.2(8) . . ?
C3B C2B N1B 116.9(10) . . ?
C2B C3B C4B 114.9(10) . . ?
N5B C4B C3B 115.8(10) . . ?
C6B N5B C4B 109.3(9) . . ?
C6B N5B C56B 108.6(8) . . ?
C4B N5B C56B 108.5(8) . . ?
C6B N5B CuB 103.6(6) . . ?
C4B N5B CuB 109.0(7) . . ?
C56B N5B CuB 117.6(6) . . ?
N5B C6B C7B 113.1(8) . . ?
N8B C7B C15B 121.8(10) . . ?
N8B C7B C6B 112.3(9) . . ?
C15B C7B C6B 125.6(10) . . ?
C7B N8B C9B 120.8(8) . . ?
C7B N8B CuB 119.4(6) . . ?
C9B N8B CuB 119.9(6) . . ?
N8B C9B C17B 120.4(9) . . ?
N8B C9B C10B 111.4(8) . . ?
C17B C9B C10B 128.0(9) . . ?
N11B C10B C9B 111.7(7) . . ?
C10B N11B C76B 111.0(8) . . ?
C10B N11B C12B 110.0(7) . . ?
C76B N11B C12B 111.9(8) . . ?
C10B N11B CuB 103.9(5) . . ?
C76B N11B CuB 108.5(5) . . ?
C12B N11B CuB 111.2(6) . . ?
C13B C12B N11B 113.1(8) . . ?
C12B C13B C14B 117.3(11) . . ?
N1B C14B C13B 116.4(9) . . ?
C7B C15B C16B 117.7(11) . . ?
C17B C16B C15B 120.4(10) . . ?
C16B C17B C9B 118.8(10) . . ?
C81B Fe2B C75B 124.4(6) . . ?
C81B Fe2B C74B 159.3(7) . . ?
C75B Fe2B C74B 39.7(4) . . ?
C81B Fe2B C82B 42.1(7) . . ?
C75B Fe2B C82B 161.7(6) . . ?
C74B Fe2B C82B 156.9(7) . . ?
C81B Fe2B C84B 67.6(6) . . ?
C75B Fe2B C84B 123.6(6) . . ?
C74B Fe2B C84B 108.1(5) . . ?
C82B Fe2B C84B 67.2(7) . . ?
C81B Fe2B C73B 160.4(7) . . ?
C75B Fe2B C73B 67.4(5) . . ?
C74B Fe2B C73B 39.5(5) . . ?
C82B Fe2B C73B 122.0(7) . . ?
C84B Fe2B C73B 121.5(6) . . ?
C81B Fe2B C83B 67.5(6) . . ?
C75B Fe2B C83B 157.9(6) . . ?
C74B Fe2B C83B 122.9(5) . . ?
C82B Fe2B C83B 39.3(6) . . ?
C84B Fe2B C83B 39.1(7) . . ?
C73B Fe2B C83B 107.6(6) . . ?
C81B Fe2B C71B 108.6(5) . . ?
C75B Fe2B C71B 41.1(4) . . ?
C74B Fe2B C71B 68.1(4) . . ?
C82B Fe2B C71B 124.1(6) . . ?
C84B Fe2B C71B 160.1(7) . . ?
C73B Fe2B C71B 68.9(5) . . ?
C83B Fe2B C71B 159.4(6) . . ?
C81B Fe2B C72B 123.4(6) . . ?
C75B Fe2B C72B 68.4(5) . . ?
C74B Fe2B C72B 68.3(5) . . ?
C82B Fe2B C72B 107.2(7) . . ?
C84B Fe2B C72B 158.2(6) . . ?
C73B Fe2B C72B 42.0(5) . . ?
C83B Fe2B C72B 123.4(7) . . ?
C71B Fe2B C72B 40.5(4) . . ?
C81B Fe2B C85B 39.3(6) . . ?
C75B Fe2B C85B 108.1(6) . . ?
C74B Fe2B C85B 123.8(6) . . ?
C82B Fe2B C85B 69.0(7) . . ?
C84B Fe2B C85B 42.1(6) . . ?
C73B Fe2B C85B 158.6(6) . . ?
C83B Fe2B C85B 68.3(7) . . ?
C71B Fe2B C85B 122.4(5) . . ?
C72B Fe2B C85B 157.8(5) . . ?
C72B C71B C75B 107.3(9) . . ?
C72B C71B C76B 126.5(10) . . ?
C75B C71B C76B 126.2(9) . . ?
C72B C71B Fe2B 70.1(7) . . ?
C75B C71B Fe2B 68.9(6) . . ?
C76B C71B Fe2B 125.7(6) . . ?
C71B C72B C73B 106.4(11) . . ?
C71B C72B Fe2B 69.4(6) . . ?
C73B C72B Fe2B 68.6(7) . . ?
C74B C73B C72B 107.4(10) . . ?
C74B C73B Fe2B 69.8(7) . . ?
C72B C73B Fe2B 69.4(7) . . ?
C73B C74B C75B 110.2(10) . . ?
C73B C74B Fe2B 70.8(7) . . ?
C75B C74B Fe2B 70.1(6) . . ?
C74B C75B C71B 108.7(10) . . ?
C74B C75B Fe2B 70.2(7) . . ?
C71B C75B Fe2B 70.0(6) . . ?
C81B C85B C84B 104.4(14) . . ?
C81B C85B Fe2B 67.9(8) . . ?
C84B C85B Fe2B 68.1(8) . . ?
C83B C84B C85B 108.5(14) . . ?
C83B C84B Fe2B 70.9(9) . . ?
C85B C84B Fe2B 69.8(7) . . ?
C84B C83B C82B 110.5(16) . . ?
C84B C83B Fe2B 70.0(8) . . ?
C82B C83B Fe2B 69.8(8) . . ?
C83B C82B C81B 105.5(16) . . ?
C83B C82B Fe2B 70.9(8) . . ?
C81B C82B Fe2B 67.6(7) . . ?
C85B C81B C82B 111.0(12) . . ?
C85B C81B Fe2B 72.8(7) . . ?
C82B C81B Fe2B 70.3(8) . . ?
C52B C51B C55B 105.9(10) . . ?
C52B C51B C56B 126.7(10) . . ?
C55B C51B C56B 127.3(10) . . ?
C52B C51B Fe1B 68.3(6) . . ?
C55B C51B Fe1B 68.1(6) . . ?
C56B C51B Fe1B 125.0(7) . . ?
C51B C52B C53B 107.3(11) . . ?
C51B C52B Fe1B 71.2(6) . . ?
C53B C52B Fe1B 69.9(6) . . ?
C54B C53B C52B 107.7(12) . . ?
C54B C53B Fe1B 69.7(8) . . ?
C52B C53B Fe1B 67.5(7) . . ?
C55B C54B C53B 108.7(12) . . ?
C55B C54B Fe1B 69.6(7) . . ?
C53B C54B Fe1B 70.7(8) . . ?
C54B C55B C51B 110.3(11) . . ?
C54B C55B Fe1B 70.8(7) . . ?
C51B C55B Fe1B 70.3(6) . . ?
C65B C61B C62B 115(3) . . ?
C65B C61B Fe1B 72.4(12) . . ?
C62B C61B Fe1B 71.3(11) . . ?
C61B C62B C63B 105(2) . . ?
C61B C62B Fe1B 70.7(10) . . ?
C63B C62B Fe1B 69.9(12) . . ?
C64B C63B C62B 111(3) . . ?
C64B C63B Fe1B 68.0(12) . . ?
C62B C63B Fe1B 70.0(10) . . ?
C63B C64B C65B 102(2) . . ?
C63B C64B Fe1B 72.7(16) . . ?
C65B C64B Fe1B 70.4(11) . . ?
C61B C65B C64B 106(2) . . ?
C61B C65B Fe1B 71.1(9) . . ?
C64B C65B Fe1B 65.6(12) . . ?
C64B Fe1B C61B 67.5(12) . . ?
C64B Fe1B C52B 135.5(16) . . ?
C61B Fe1B C52B 141.8(10) . . ?
C64B Fe1B C63B 39.3(13) . . ?
C61B Fe1B C63B 64.0(9) . . ?
C52B Fe1B C63B 111.9(10) . . ?
C64B Fe1B C62B 68.6(11) . . ?
C61B Fe1B C62B 38.0(8) . . ?
C52B Fe1B C62B 112.8(7) . . ?
C63B Fe1B C62B 40.0(10) . . ?
C64B Fe1B C55B 140.7(15) . . ?
C61B Fe1B C55B 115.2(7) . . ?
C52B Fe1B C55B 68.6(5) . . ?
C63B Fe1B C55B 179.2(9) . . ?
C62B Fe1B C55B 139.3(11) . . ?
C64B Fe1B C65B 44.0(13) . . ?
C61B Fe1B C65B 36.5(9) . . ?
C52B Fe1B C65B 177.7(8) . . ?
C63B Fe1B C65B 66.2(11) . . ?
C62B Fe1B C65B 65.0(8) . . ?
C55B Fe1B C65B 113.2(7) . . ?
C64B Fe1B C54B 110.9(11) . . ?
C61B Fe1B C54B 139.4(8) . . ?
C52B Fe1B C54B 69.5(5) . . ?
C63B Fe1B C54B 141.0(12) . . ?
C62B Fe1B C54B 177.3(9) . . ?
C55B Fe1B C54B 39.6(5) . . ?
C65B Fe1B C54B 112.8(8) . . ?
C64B Fe1B C53B 108.2(11) . . ?
C61B Fe1B C53B 175.3(9) . . ?
C52B Fe1B C53B 42.6(5) . . ?
C63B Fe1B C53B 114.0(9) . . ?
C62B Fe1B C53B 143.0(10) . . ?
C55B Fe1B C53B 66.8(6) . . ?
C65B Fe1B C53B 139.1(10) . . ?
C54B Fe1B C53B 39.6(5) . . ?
C64B Fe1B C51B 175.9(16) . . ?
C61B Fe1B C51B 115.5(8) . . ?
C52B Fe1B C51B 40.4(4) . . ?
C63B Fe1B C51B 138.5(13) . . ?
C62B Fe1B C51B 111.7(8) . . ?
C55B Fe1B C51B 41.6(4) . . ?
C65B Fe1B C51B 140.1(10) . . ?
C54B Fe1B C51B 69.0(5) . . ?
C53B Fe1B C51B 68.9(5) . . ?
N11B C76B C71B 113.8(7) . . ?
C51B C56B N5B 113.6(8) . . ?
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
CuA N8A 1.921(10) . ?
CuA N1A 2.012(10) . ?
CuA N5A 2.131(10) . ?
CuA N11A 2.146(10) . ?
N1A C2A 1.486(16) . ?
N1A C11A 1.493(14) . ?
N1A C14A 1.500(17) . ?
C2A C3A 1.57(2) . ?
C3A C4A 1.413(19) . ?
C4A N5A 1.519(15) . ?
N5A C6A 1.488(16) . ?
N5A C56A 1.539(14) . ?
C6A C7A 1.476(19) . ?
C7A N8A 1.392(16) . ?
C7A C15A 1.393(19) . ?
N8A C9A 1.348(15) . ?
C9A C17A 1.361(19) . ?
C9A C10A 1.48(2) . ?
C10A N11A 1.538(15) . ?
N11A C12A 1.495(16) . ?
N11A C76A 1.509(13) . ?
C12A C13A 1.49(2) . ?
C13A C14A 1.53(2) . ?
C15A C16A 1.39(2) . ?
C16A C17A 1.39(2) . ?
C76A C71A 1.481(14) . ?
C56A C51A 1.471(15) . ?
C71A C75A 1.432(15) . ?
C71A C72A 1.446(15) . ?
C71A Fe2A 2.042(10) . ?
C72A C73A 1.426(16) . ?
C72A Fe2A 2.033(10) . ?
C73A C74A 1.378(19) . ?
C73A Fe2A 2.065(12) . ?
C74A C75A 1.437(18) . ?
C74A Fe2A 2.046(12) . ?
C75A Fe2A 2.008(12) . ?
C83A C84A 1.369(19) . ?
C83A C82A 1.408(17) . ?
C83A Fe2A 2.045(12) . ?
C84A C85A 1.40(2) . ?
C84A Fe2A 2.028(12) . ?
C85A C81A 1.39(2) . ?
C85A Fe2A 2.028(12) . ?
C81A C82A 1.425(19) . ?
C81A Fe2A 2.022(12) . ?
C82A Fe2A 2.061(12) . ?
C51A C52A 1.450(16) . ?
C51A C55A 1.462(15) . ?
C51A Fe1A 2.042(11) . ?
C52A C53A 1.41(2) . ?
C52A Fe1A 2.032(11) . ?
C53A C54A 1.36(2) . ?
C53A Fe1A 2.055(13) . ?
C54A C55A 1.405(17) . ?
C54A Fe1A 2.043(12) . ?
C55A Fe1A 2.020(10) . ?
C65A C64A 1.389(18) . ?
C65A C61A 1.447(19) . ?
C65A Fe1A 2.023(12) . ?
C64A C63A 1.449(19) . ?
C64A Fe1A 2.043(12) . ?
C63A C62A 1.358(18) . ?
C63A Fe1A 2.030(12) . ?
C62A C61A 1.409(19) . ?
C62A Fe1A 2.017(13) . ?
C61A Fe1A 2.025(12) . ?
CuB N8B 1.928(8) . ?
CuB N1B 2.006(9) . ?
CuB N5B 2.130(9) . ?
CuB N11B 2.149(8) . ?
CuB IB 2.931(3) . ?
N1B C11B 1.469(14) . ?
N1B C14B 1.485(15) . ?
N1B C2B 1.523(15) . ?
C2B C3B 1.484(19) . ?
C3B C4B 1.525(19) . ?
C4B N5B 1.488(14) . ?
N5B C6B 1.481(13) . ?
N5B C56B 1.517(13) . ?
C6B C7B 1.491(14) . ?
C7B N8B 1.334(12) . ?
C7B C15B 1.384(15) . ?
N8B C9B 1.348(11) . ?
C9B C17B 1.409(15) . ?
C9B C10B 1.504(14) . ?
C10B N11B 1.461(13) . ?
N11B C76B 1.503(11) . ?
N11B C12B 1.519(12) . ?
C12B C13B 1.483(17) . ?
C13B C14B 1.516(19) . ?
C15B C16B 1.413(16) . ?
C16B C17B 1.359(16) . ?
Fe2B C81B 2.000(11) . ?
Fe2B C75B 2.036(11) . ?
Fe2B C74B 2.037(11) . ?
Fe2B C82B 2.037(14) . ?
Fe2B C84B 2.039(13) . ?
Fe2B C73B 2.050(12) . ?
Fe2B C83B 2.050(13) . ?
Fe2B C71B 2.051(10) . ?
Fe2B C72B 2.060(13) . ?
Fe2B C85B 2.063(13) . ?
C71B C72B 1.422(14) . ?
C71B C75B 1.434(14) . ?
C71B C76B 1.508(13) . ?
C72B C73B 1.474(18) . ?
C73B C74B 1.381(18) . ?
C74B C75B 1.382(15) . ?
C85B C81B 1.37(2) . ?
C85B C84B 1.475(19) . ?
C84B C83B 1.37(2) . ?
C83B C82B 1.38(2) . ?
C82B C81B 1.45(2) . ?
C51B C52B 1.408(15) . ?
C51B C55B 1.448(15) . ?
C51B C56B 1.483(15) . ?
C51B Fe1B 2.055(10) . ?
C52B C53B 1.477(18) . ?
C52B Fe1B 2.018(11) . ?
C53B C54B 1.387(19) . ?
C53B Fe1B 2.051(13) . ?
C54B C55B 1.377(18) . ?
C54B Fe1B 2.039(14) . ?
C55B Fe1B 2.025(11) . ?
C61B C65B 1.27(3) . ?
C61B C62B 1.31(3) . ?
C61B Fe1B 2.017(15) . ?
C62B C63B 1.39(3) . ?
C62B Fe1B 2.024(17) . ?
C63B C64B 1.34(4) . ?
C63B Fe1B 2.023(16) . ?
C64B C65B 1.50(4) . ?
C64B Fe1B 1.97(2) . ?
C65B Fe1B 2.032(15) . ?
Cl11 Cl12 0.97(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
CuB N5B C56B C51B -52.0(11) . . . . ?
CuB N11B C76B C71B 171.2(7) . . . . ?
CuA N5A C56A C51A -49.8(11) . . . . ?
CuA N11A C76A C71A 163.7(7) . . . . ?
C7A C6A N5A C4A 146.9(11) . . . . ?
C6A N5A C4A C3A -172.5(12) . . . . ?
N5A C4A C3A C2A 68.3(15) . . . . ?
C4A C3A C2A N1A -69.5(16) . . . . ?
C3A C2A N1A C14A 175.8(12) . . . . ?
C2A N1A C14A C13A -179.5(12) . . . . ?
N1A C14A C13A C12A 79.9(15) . . . . ?
C14A C13A C12A N11A -72.1(14) . . . . ?
C13A C12A N11A C10A 168.0(10) . . . . ?
C12A N11A C10A C9A -159.5(10) . . . . ?
N11A C10A C9A N8A 35.8(13) . . . . ?
C10A C9A N8A C7A 169.8(10) . . . . ?
C9A N8A C7A C6A -175.3(10) . . . . ?
N8A C7A C6A N5A -26.2(15) . . . . ?
C7B C6B N5B C4B 149.7(9) . . . . ?
C6B N5B C4B C3B -169.6(10) . . . . ?
N5B C4B C3B C2B 67.2(14) . . . . ?
C4B C3B C2B N1B -68.5(15) . . . . ?
C3B C2B N1B C14B -179.9(11) . . . . ?
C2B N1B C14B C13B -175.8(11) . . . . ?
N1B C14B C13B C12B 71.9(14) . . . . ?
C14B C13B C12B N11B -68.2(14) . . . . ?
C13B C12B N11B C10B 167.6(10) . . . . ?
C12B N11B C10B C9B -156.8(8) . . . . ?
N11B C10B C9B N8B 31.5(11) . . . . ?
C10B C9B N8B C7B 171.5(8) . . . . ?
C9B N8B C7B C6B -171.3(8) . . . . ?
N8B C7B C6B N5B -28.8(11) . . . . ?
