#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017414.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_7017414
loop_
_publ_author_name
'Archer, Rosanna J.'
'Hawes, Chris S.'
'Jameson, Guy N. L.'
'McKee, Vickie'
'Moubaraki, Boujemaa'
'Chilton, Nicholas F.'
'Murray, Keith S.'
'Schmitt, Wolfgang'
'Kruger, Paul E.'
_publ_section_title
;
 Partial spin crossover behaviour in a dinuclear iron(ii) triple helicate.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12368
_journal_page_last               12373
_journal_paper_doi               10.1039/c1dt11381j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H60 Cl4 Fe2 N18 O20.5'
_chemical_formula_weight         1686.82
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.88(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.82(4)
_cell_length_b                   27.22(8)
_cell_length_c                   18.98(6)
_cell_measurement_reflns_used    1825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.97
_cell_volume                     7287(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALS Station 11.3.1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.5358
_diffrn_reflns_av_sigmaI/netI    0.2866
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37303
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.4708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     1996
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.3104
_refine_ls_R_factor_gt           0.1242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.3435
_reflns_number_gt                2284
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11381j.txt
_cod_data_source_block           1H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7284(36)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C66 H60 Cl4 Fe2 N18 O20.50'
_cod_database_code               7017414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 1.2124(3) 0.15509(12) 1.08723(15) 0.0793(13) Uani 1 1 d U
Fe2 Fe 0.7174(3) 0.13185(11) 0.49143(14) 0.0779(13) Uani 1 1 d U
N1 N 0.6124(12) 0.0862(6) 0.4605(8) 0.082(4) Uani 1 1 d DU
C1 C 0.5704(15) 0.0544(7) 0.4037(9) 0.074(5) Uani 1 1 d DU
H1A H 0.5949 0.0446 0.3651 0.089 Uiso 1 1 calc R
C2 C 0.4891(15) 0.0398(7) 0.4129(9) 0.081(5) Uani 1 1 d DU
H2A H 0.4482 0.0156 0.3836 0.097 Uiso 1 1 calc R
N2 N 0.4723(13) 0.0647(6) 0.4705(8) 0.080(4) Uani 1 1 d DU
C3 C 0.3905(15) 0.0622(8) 0.4941(10) 0.087(7) Uani 1 1 d DU
H3A H 0.3980 0.0846 0.5360 0.130 Uiso 1 1 calc R
H3B H 0.3823 0.0286 0.5093 0.130 Uiso 1 1 calc R
H3C H 0.3347 0.0719 0.4532 0.130 Uiso 1 1 calc R
C4 C 0.5528(15) 0.0919(7) 0.4984(9) 0.080(5) Uani 1 1 d DU
C5 C 0.5785(15) 0.1234(7) 0.5606(9) 0.079(5) Uani 1 1 d DU
H5A H 0.5385 0.1309 0.5899 0.095 Uiso 1 1 calc R
N3 N 0.6628(13) 0.1407(6) 0.5728(7) 0.077(4) Uani 1 1 d DU
C6 C 0.6960(15) 0.1720(7) 0.6351(8) 0.080(5) Uani 1 1 d DU
C7 C 0.7779(15) 0.1596(7) 0.6888(9) 0.088(6) Uani 1 1 d DU
H7A H 0.8131 0.1317 0.6821 0.106 Uiso 1 1 calc R
C8 C 0.8106(16) 0.1877(7) 0.7541(9) 0.088(6) Uani 1 1 d DU
H8A H 0.8669 0.1794 0.7923 0.105 Uiso 1 1 calc R
C9 C 0.7565(15) 0.2279(7) 0.7596(9) 0.079(6) Uani 1 1 d DU
C10 C 0.6805(16) 0.2428(7) 0.7051(9) 0.084(6) Uani 1 1 d DU
H10A H 0.6497 0.2727 0.7093 0.101 Uiso 1 1 calc R
C11 C 0.6476(16) 0.2140(6) 0.6426(9) 0.085(6) Uani 1 1 d DU
H11A H 0.5915 0.2231 0.6047 0.102 Uiso 1 1 calc R
O1 O 0.7908(11) 0.2569(5) 0.8232(6) 0.088(4) Uani 1 1 d DU
C12 C 0.8778(14) 0.2471(7) 0.8711(9) 0.077(5) Uani 1 1 d DU
C13 C 0.9555(14) 0.2731(7) 0.8697(10) 0.088(6) Uani 1 1 d DU
H13A H 0.9494 0.2976 0.8329 0.105 Uiso 1 1 calc R
C14 C 1.0431(15) 0.2646(7) 0.9209(9) 0.080(5) Uani 1 1 d DU
H14A H 1.0972 0.2820 0.9173 0.096 Uiso 1 1 calc R
C15 C 1.0523(13) 0.2316(7) 0.9764(9) 0.072(4) Uani 1 1 d DU
C16 C 0.9734(13) 0.2081(7) 0.9799(9) 0.073(5) Uani 1 1 d DU
H16A H 0.9774 0.1873 1.0209 0.088 Uiso 1 1 calc R
C17 C 0.8889(14) 0.2133(7) 0.9265(9) 0.072(5) Uani 1 1 d DU
H17A H 0.8368 0.1932 0.9275 0.087 Uiso 1 1 calc R
N4 N 1.1390(11) 0.2250(6) 1.0312(7) 0.068(3) Uani 1 1 d DU
C18 C 1.1912(14) 0.2628(7) 1.0577(9) 0.076(5) Uani 1 1 d DU
H18A H 1.1681 0.2953 1.0460 0.091 Uiso 1 1 calc R
C19 C 1.2866(14) 0.2536(7) 1.1060(9) 0.075(5) Uani 1 1 d DU
N5 N 1.3470(13) 0.2881(6) 1.1392(7) 0.073(4) Uani 1 1 d DU
C20 C 1.3347(17) 0.3422(6) 1.1342(11) 0.087(7) Uani 1 1 d DU
H20A H 1.2711 0.3501 1.1014 0.130 Uiso 1 1 calc R
H20B H 1.3824 0.3566 1.1142 0.130 Uiso 1 1 calc R
H20C H 1.3425 0.3556 1.1836 0.130 Uiso 1 1 calc R
C21 C 1.4268(14) 0.2647(7) 1.1807(9) 0.079(5) Uani 1 1 d DU
H21A H 1.4844 0.2795 1.2094 0.095 Uiso 1 1 calc R
C22 C 1.4072(15) 0.2152(7) 1.1726(9) 0.078(5) Uani 1 1 d DU
H22A H 1.4490 0.1893 1.1953 0.094 Uiso 1 1 calc R
N6 N 1.3181(12) 0.2102(6) 1.1269(7) 0.070(4) Uani 1 1 d DU
N7 N 0.7630(14) 0.1146(6) 0.4087(6) 0.078(4) Uani 1 1 d DU
C23 C 0.7415(16) 0.1269(7) 0.3349(8) 0.082(6) Uani 1 1 d DU
H23A H 0.7017 0.1527 0.3092 0.098 Uiso 1 1 calc R
C24 C 0.7901(16) 0.0939(7) 0.3074(8) 0.080(6) Uani 1 1 d DU
H24A H 0.7892 0.0932 0.2572 0.096 Uiso 1 1 calc R
N8 N 0.8410(14) 0.0614(6) 0.3604(7) 0.084(5) Uani 1 1 d DU
C25 C 0.8976(17) 0.0213(7) 0.3522(9) 0.089(8) Uani 1 1 d DU
H25A H 0.9026 0.0213 0.3019 0.134 Uiso 1 1 calc R
H25B H 0.8684 -0.0094 0.3609 0.134 Uiso 1 1 calc R
H25C H 0.9610 0.0244 0.3881 0.134 Uiso 1 1 calc R
C26 C 0.8173(17) 0.0763(7) 0.4229(8) 0.080(6) Uani 1 1 d DU
C27 C 0.8490(16) 0.0548(6) 0.4950(8) 0.076(6) Uani 1 1 d DU
H27A H 0.8918 0.0280 0.5098 0.092 Uiso 1 1 calc R
N9 N 0.8082(13) 0.0788(6) 0.5373(6) 0.078(4) Uani 1 1 d DU
C28 C 0.8337(15) 0.0575(7) 0.6099(8) 0.069(5) Uani 1 1 d DU
C29 C 0.7615(14) 0.0407(7) 0.6345(8) 0.076(5) Uani 1 1 d DU
H29A H 0.6971 0.0429 0.6046 0.091 Uiso 1 1 calc R
C30 C 0.7869(15) 0.0201(7) 0.7058(8) 0.074(6) Uani 1 1 d DU
H30A H 0.7406 0.0049 0.7238 0.089 Uiso 1 1 calc R
C31 C 0.8801(14) 0.0223(6) 0.7490(8) 0.065(5) Uani 1 1 d DU
C32 C 0.9511(14) 0.0400(7) 0.7267(8) 0.075(5) Uani 1 1 d DU
H32A H 1.0151 0.0395 0.7576 0.090 Uiso 1 1 calc R
C33 C 0.9251(15) 0.0593(7) 0.6551(8) 0.076(6) Uani 1 1 d DU
H33A H 0.9722 0.0741 0.6375 0.091 Uiso 1 1 calc R
O2 O 0.9019(11) -0.0027(4) 0.8171(5) 0.083(5) Uani 1 1 d DU
C34 C 0.9486(15) 0.0259(7) 0.8760(8) 0.071(5) Uani 1 1 d DU
C35 C 0.8968(14) 0.0574(6) 0.9055(8) 0.076(5) Uani 1 1 d DU
H35A H 0.8310 0.0621 0.8816 0.092 Uiso 1 1 calc R
C36 C 0.9424(15) 0.0822(7) 0.9707(9) 0.074(5) Uani 1 1 d DU
H36A H 0.9064 0.1018 0.9938 0.088 Uiso 1 1 calc R
C37 C 1.0364(15) 0.0788(7) 1.0013(9) 0.077(5) Uani 1 1 d DU
C38 C 1.0874(14) 0.0476(7) 0.9725(9) 0.074(5) Uani 1 1 d DU
H38A H 1.1541 0.0449 0.9944 0.089 Uiso 1 1 calc R
C39 C 1.0421(14) 0.0203(7) 0.9120(8) 0.069(5) Uani 1 1 d DU
H39A H 1.0771 -0.0034 0.8946 0.083 Uiso 1 1 calc R
N10 N 1.0854(13) 0.1051(6) 1.0654(7) 0.083(4) Uani 1 1 d DU
C40 C 1.0523(16) 0.1029(7) 1.1216(8) 0.082(6) Uani 1 1 d DU
H40A H 0.9979 0.0842 1.1211 0.098 Uiso 1 1 calc R
C41 C 1.1067(16) 0.1315(8) 1.1852(8) 0.080(5) Uani 1 1 d DU
N11 N 1.0946(13) 0.1292(6) 1.2522(7) 0.079(5) Uani 1 1 d DU
C42 C 1.0246(15) 0.0997(7) 1.2757(9) 0.081(7) Uani 1 1 d DU
H42A H 0.9849 0.0811 1.2333 0.122 Uiso 1 1 calc R
H42B H 0.9846 0.1216 1.2943 0.122 Uiso 1 1 calc R
H42C H 1.0582 0.0769 1.3150 0.122 Uiso 1 1 calc R
C43 C 1.1612(16) 0.1594(7) 1.2956(9) 0.081(6) Uani 1 1 d DU
H43A H 1.1727 0.1650 1.3470 0.097 Uiso 1 1 calc R
C44 C 1.2096(15) 0.1805(7) 1.2517(9) 0.078(6) Uani 1 1 d DU
H44A H 1.2606 0.2032 1.2669 0.094 Uiso 1 1 calc R
N12 N 1.1705(14) 0.1626(6) 1.1837(7) 0.082(4) Uani 1 1 d DU
N13 N 0.6356(12) 0.1825(6) 0.4347(7) 0.075(4) Uani 1 1 d DU
C45 C 0.5524(16) 0.1875(7) 0.3774(10) 0.098(6) Uani 1 1 d DU
H45A H 0.5130 0.1613 0.3526 0.118 Uiso 1 1 calc R
C46 C 0.5360(16) 0.2357(7) 0.3621(10) 0.098(7) Uani 1 1 d DU
H46A H 0.4822 0.2493 0.3263 0.118 Uiso 1 1 calc R
N14 N 0.6124(14) 0.2619(6) 0.4083(8) 0.097(6) Uani 1 1 d DU
C47 C 0.623(2) 0.3145(7) 0.4115(11) 0.108(9) Uani 1 1 d DU
H47A H 0.6830 0.3232 0.4486 0.163 Uiso 1 1 calc R
H47B H 0.5702 0.3292 0.4251 0.163 Uiso 1 1 calc R
H47C H 0.6226 0.3269 0.3629 0.163 Uiso 1 1 calc R
C48 C 0.6702(14) 0.2267(7) 0.4514(9) 0.077(5) Uani 1 1 d DU
C49 C 0.7621(14) 0.2319(7) 0.5026(8) 0.078(5) Uani 1 1 d DU
H49A H 0.7918 0.2627 0.5182 0.093 Uiso 1 1 calc R
N15 N 0.8012(11) 0.1895(6) 0.5258(6) 0.071(3) Uani 1 1 d DU
C50 C 0.8942(13) 0.1927(7) 0.5756(8) 0.073(5) Uani 1 1 d DU
C51 C 0.9602(14) 0.1620(7) 0.5642(8) 0.068(5) Uani 1 1 d DU
H51A H 0.9442 0.1405 0.5227 0.082 Uiso 1 1 calc R
C52 C 1.0518(14) 0.1620(7) 0.6138(9) 0.071(5) Uani 1 1 d DU
H52A H 1.0965 0.1381 0.6099 0.085 Uiso 1 1 calc R
C53 C 1.0771(14) 0.1975(7) 0.6692(9) 0.073(5) Uani 1 1 d DU
C54 C 1.0132(14) 0.2300(7) 0.6778(9) 0.076(5) Uani 1 1 d DU
H54A H 1.0313 0.2547 0.7148 0.091 Uiso 1 1 calc R
C55 C 0.9208(14) 0.2270(7) 0.6319(9) 0.072(5) Uani 1 1 d DU
H55A H 0.8747 0.2490 0.6391 0.086 Uiso 1 1 calc R
O3 O 1.1713(11) 0.1978(5) 0.7134(6) 0.082(4) Uani 1 1 d DU
C56 C 1.1927(14) 0.1779(7) 0.7822(9) 0.073(5) Uani 1 1 d DU
C57 C 1.1231(14) 0.1667(7) 0.8138(8) 0.074(5) Uani 1 1 d DU
H57A H 1.0581 0.1711 0.7869 0.089 Uiso 1 1 calc R
C58 C 1.1497(15) 0.1488(7) 0.8860(9) 0.079(6) Uani 1 1 d DU
H58A H 1.1023 0.1381 0.9067 0.094 Uiso 1 1 calc R
C59 C 1.2416(14) 0.1462(7) 0.9268(8) 0.074(5) Uani 1 1 d DU
C60 C 1.3091(14) 0.1561(7) 0.8931(9) 0.082(6) Uani 1 1 d DU
H60A H 1.3741 0.1505 0.9193 0.099 Uiso 1 1 calc R
C61 C 1.2850(15) 0.1736(8) 0.8231(9) 0.080(6) Uani 1 1 d DU
H61A H 1.3332 0.1831 0.8025 0.096 Uiso 1 1 calc R
N16 N 1.2665(13) 0.1295(6) 0.9997(7) 0.076(4) Uani 1 1 d DU
C62 C 1.3378(16) 0.1005(7) 1.0238(9) 0.082(6) Uani 1 1 d DU
H62A H 1.3747 0.0907 0.9932 0.098 Uiso 1 1 calc R
C63 C 1.3598(17) 0.0834(8) 1.1001(9) 0.095(6) Uani 1 1 d DU
N17 N 1.4329(14) 0.0561(7) 1.1366(8) 0.103(6) Uani 1 1 d DU
C64 C 1.508(2) 0.0322(11) 1.1106(13) 0.145(11) Uani 1 1 d DU
H64A H 1.4939 0.0380 1.0573 0.217 Uiso 1 1 calc R
H64B H 1.5081 -0.0032 1.1200 0.217 Uiso 1 1 calc R
H64C H 1.5696 0.0462 1.1372 0.217 Uiso 1 1 calc R
C65 C 1.4305(17) 0.0538(8) 1.2071(9) 0.100(7) Uani 1 1 d DU
H65A H 1.4741 0.0369 1.2471 0.120 Uiso 1 1 calc R
C66 C 1.3535(17) 0.0804(8) 1.2097(9) 0.095(7) Uani 1 1 d DU
H66A H 1.3310 0.0831 1.2513 0.114 Uiso 1 1 calc R
N18 N 1.3147(13) 0.1020(6) 1.1436(7) 0.086(4) Uani 1 1 d DU
Cl1 Cl 0.5611(6) 0.0835(2) 0.7562(3) 0.092(2) Uani 1 1 d DU
O11 O 0.4848(12) 0.0741(7) 0.7831(8) 0.123(6) Uani 1 1 d DU
O12 O 0.5490(14) 0.0537(5) 0.6923(7) 0.123(7) Uani 1 1 d DU
O13 O 0.6513(11) 0.0732(6) 0.8125(7) 0.111(5) Uani 1 1 d DU
O14 O 0.5594(14) 0.1326(5) 0.7350(7) 0.120(6) Uani 1 1 d DU
Cl2 Cl 0.6276(7) -0.2868(3) 1.0449(4) 0.124(3) Uani 1 1 d DU
O21 O 0.6350(19) -0.2885(12) 1.1211(8) 0.288(13) Uani 1 1 d DU
O22 O 0.5658(18) -0.2485(8) 1.0096(12) 0.222(11) Uani 1 1 d DU
O23 O 0.7244(12) -0.2820(8) 1.0434(8) 0.158(8) Uani 1 1 d DU
O24 O 0.5828(19) -0.3278(8) 1.0078(15) 0.250(12) Uani 1 1 d DU
Cl3 Cl 0.2028(7) -0.1339(3) 0.8853(4) 0.129(3) Uani 1 1 d DU
O31 O 0.2976(13) -0.1397(9) 0.8863(13) 0.207(9) Uani 1 1 d DU
O32 O 0.1723(14) -0.0853(5) 0.8689(8) 0.118(6) Uani 1 1 d DU
O33 O 0.1464(18) -0.1645(7) 0.8199(9) 0.199(9) Uani 1 1 d DU
O34 O 0.1752(16) -0.1540(6) 0.9422(8) 0.160(8) Uani 1 1 d DU
Cl4 Cl 0.1361(6) 0.0766(2) 0.4914(3) 0.090(2) Uani 1 1 d DU
O41 O 0.2130(12) 0.0667(5) 0.5583(7) 0.111(5) Uani 1 1 d DU
O42 O 0.1369(14) 0.1272(5) 0.4748(7) 0.118(6) Uani 1 1 d DU
O43 O 0.0452(12) 0.0641(6) 0.5003(8) 0.118(6) Uani 1 1 d DU
O44 O 0.1524(13) 0.0496(5) 0.4340(7) 0.109(6) Uani 1 1 d DU
O1W O 0.490(2) -0.1603(10) 0.9437(14) 0.070(8) Uani 0.50 1 d PU
O2W O 0.331(2) 0.0253(10) 0.7033(14) 0.081(9) Uani 0.50 1 d PU
O3W O 0.304(3) -0.0026(15) 0.941(2) 0.041(13) Uani 0.25 1 d PU
O4W O 0.218(4) 0.0468(16) 0.801(2) 0.046(13) Uani 0.25 1 d PU
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N12 Fe1 N18 89.1(7) y
N12 Fe1 N6 90.3(6) y
N18 Fe1 N6 88.2(7) y
N12 Fe1 N16 165.8(7) y
N18 Fe1 N16 78.1(6) y
N6 Fe1 N16 95.3(6) y
N12 Fe1 N10 76.5(6) y
N18 Fe1 N10 96.2(7) y
N6 Fe1 N10 166.0(5) y
N16 Fe1 N10 98.6(6) y
N12 Fe1 N4 95.6(6) y
N18 Fe1 N4 164.2(7) y
N6 Fe1 N4 76.7(6) y
N16 Fe1 N4 98.4(5) y
N10 Fe1 N4 99.6(7) y
N13 Fe2 N1 88.9(8) y
N13 Fe2 N7 92.1(6) y
N1 Fe2 N7 92.7(7) y
N13 Fe2 N3 90.7(7) y
N1 Fe2 N3 80.2(6) y
N7 Fe2 N3 172.3(7) y
N13 Fe2 N15 80.8(7) y
N1 Fe2 N15 166.3(7) y
N7 Fe2 N15 96.8(7) y
N3 Fe2 N15 90.7(6) y
N13 Fe2 N9 171.8(6) y
N1 Fe2 N9 92.3(8) y
N7 Fe2 N9 79.7(6) y
N3 Fe2 N9 97.5(7) y
N15 Fe2 N9 99.2(8) y
C4 N1 C1 106.6(14) ?
C4 N1 Fe2 111.9(11) ?
C1 N1 Fe2 140.4(12) ?
C2 C1 N1 107.2(14) ?
C1 C2 N2 110.5(15) ?
C4 N2 C2 103.1(14) ?
C4 N2 C3 129.3(14) ?
C2 N2 C3 127.6(16) ?
N1 C4 N2 112.3(14) ?
N1 C4 C5 118.5(16) ?
N2 C4 C5 129.2(16) ?
N3 C5 C4 111.5(16) ?
C5 N3 C6 115.9(14) ?
C5 N3 Fe2 115.2(11) ?
C6 N3 Fe2 127.5(13) ?
C7 C6 C11 120.0(15) ?
C7 C6 N3 118.3(16) ?
C11 C6 N3 121.7(17) ?
C6 C7 C8 120.5(17) ?
C9 C8 C7 116.5(17) ?
C10 C9 C8 123.6(15) ?
C10 C9 O1 119.5(16) ?
C8 C9 O1 116.6(15) ?
C9 C10 C11 118.9(17) ?
C10 C11 C6 120.1(17) ?
C12 O1 C9 119.0(14) ?
O1 C12 C13 121.4(17) ?
O1 C12 C17 120.8(17) ?
C13 C12 C17 117.6(17) ?
C12 C13 C14 121.2(17) ?
C15 C14 C13 120.3(17) ?
C16 C15 C14 117.9(16) ?
C16 C15 N4 121.0(15) ?
C14 C15 N4 120.9(16) ?
C15 C16 C17 121.9(16) ?
C16 C17 C12 120.6(18) ?
C18 N4 C15 119.5(16) ?
C18 N4 Fe1 109.8(12) ?
C15 N4 Fe1 130.7(12) ?
N4 C18 C19 117.3(17) ?
N6 C19 N5 112.3(16) ?
N6 C19 C18 122.9(17) ?
N5 C19 C18 124.5(17) ?
C19 N5 C21 106.5(15) ?
C19 N5 C20 128.7(17) ?
C21 N5 C20 124.8(16) ?
N5 C21 C22 106.1(16) ?
N6 C22 C21 107.7(15) ?
C19 N6 C22 107.2(15) ?
C19 N6 Fe1 112.3(13) ?
C22 N6 Fe1 140.1(13) ?
C26 N7 C23 110.0(12) ?
C26 N7 Fe2 111.9(9) ?
C23 N7 Fe2 137.0(13) ?
C24 C23 N7 104.2(14) ?
C23 C24 N8 112.5(13) ?
C24 N8 C26 102.1(13) ?
C24 N8 C25 128.7(13) ?
C26 N8 C25 129.1(14) ?
N7 C26 N8 111.1(13) ?
N7 C26 C27 122.1(13) ?
N8 C26 C27 126.8(15) ?
N9 C27 C26 107.6(14) ?
C27 N9 C28 110.5(14) ?
C27 N9 Fe2 118.1(10) ?
C28 N9 Fe2 131.2(11) ?
C33 C28 C29 121.7(14) ?
C33 C28 N9 120.5(16) ?
C29 C28 N9 117.3(16) ?
C28 C29 C30 117.1(16) ?
C31 C30 C29 118.7(16) ?
C32 C31 C30 124.8(14) ?
C32 C31 O2 118.9(16) ?
C30 C31 O2 115.6(15) ?
C31 C32 C33 115.8(16) ?
C28 C33 C32 121.5(16) ?
C34 O2 C31 113.1(13) ?
C39 C34 O2 122.3(17) ?
C39 C34 C35 118.4(15) ?
O2 C34 C35 118.8(17) ?
C34 C35 C36 119.1(17) ?
C37 C36 C35 120.6(17) ?
C36 C37 C38 120.2(16) ?
C36 C37 N10 122.1(16) ?
C38 C37 N10 117.6(17) ?
C37 C38 C39 119.3(17) ?
C34 C39 C38 122.0(17) ?
C40 N10 C37 117.4(15) ?
C40 N10 Fe1 112.3(11) ?
C37 N10 Fe1 130.2(12) ?
N10 C40 C41 113.7(16) ?
N12 C41 N11 111.6(14) ?
N12 C41 C40 124.2(14) ?
N11 C41 C40 124.2(16) ?
C41 N11 C43 105.4(14) ?
C41 N11 C42 128.2(15) ?
C43 N11 C42 126.4(13) ?
N11 C43 C44 107.6(14) ?
N12 C44 C43 106.4(15) ?
C41 N12 C44 108.9(13) ?
C41 N12 Fe1 111.8(11) ?
C44 N12 Fe1 135.8(14) ?
C48 N13 C45 106.9(14) ?
C48 N13 Fe2 112.9(12) ?
C45 N13 Fe2 140.0(13) ?
C46 C45 N13 108.8(16) ?
C45 C46 N14 107.8(16) ?
C48 N14 C46 104.7(15) ?
C48 N14 C47 129.0(17) ?
C46 N14 C47 126.2(17) ?
N13 C48 N14 111.8(15) ?
N13 C48 C49 118.9(16) ?
N14 C48 C49 129.0(17) ?
N15 C49 C48 112.1(16) ?
C49 N15 C50 114.3(15) ?
C49 N15 Fe2 114.8(12) ?
C50 N15 Fe2 130.7(13) ?
C51 C50 C55 119.5(16) ?
C51 C50 N15 117.3(15) ?
C55 C50 N15 123.1(16) ?
C50 C51 C52 119.5(16) ?
C53 C52 C51 119.5(17) ?
C54 C53 C52 120.9(16) ?
C54 C53 O3 122.4(16) ?
C52 C53 O3 116.7(16) ?
C53 C54 C55 119.0(17) ?
C54 C55 C50 121.3(17) ?
C56 O3 C53 118.2(14) ?
C61 C56 O3 118.8(16) ?
C61 C56 C57 119.4(15) ?
O3 C56 C57 121.5(16) ?
C56 C57 C58 118.8(17) ?
C59 C58 C57 121.1(17) ?
C58 C59 C60 118.4(15) ?
C58 C59 N16 120.1(16) ?
C60 C59 N16 121.2(16) ?
C61 C60 C59 121.1(17) ?
C60 C61 C56 120.6(17) ?
C62 N16 C59 119.4(14) ?
C62 N16 Fe1 112.4(11) ?
C59 N16 Fe1 127.4(12) ?
N16 C62 C63 117.2(16) ?
N18 C63 N17 112.4(14) ?
N18 C63 C62 119.9(16) ?
N17 C63 C62 126.7(16) ?
C63 N17 C65 106.3(14) ?
C63 N17 C64 130.0(15) ?
C65 N17 C64 123.7(16) ?
N17 C65 C66 106.7(15) ?
N18 C66 C65 108.6(15) ?
C63 N18 C66 105.3(14) ?
C63 N18 Fe1 111.6(11) ?
C66 N18 Fe1 143.1(12) ?
O14 Cl1 O11 109.6(11) ?
O14 Cl1 O12 108.3(8) ?
O11 Cl1 O12 107.6(11) ?
O14 Cl1 O13 109.1(11) ?
O11 Cl1 O13 111.0(9) ?
O12 Cl1 O13 111.3(10) ?
O24 Cl2 O22 102.4(15) ?
O24 Cl2 O21 111.7(16) ?
O22 Cl2 O21 110.2(15) ?
O24 Cl2 O23 112.8(14) ?
O22 Cl2 O23 115.1(14) ?
O21 Cl2 O23 104.8(13) ?
O34 Cl3 O32 113.4(10) ?
O34 Cl3 O31 118.6(13) ?
O32 Cl3 O31 111.2(13) ?
O34 Cl3 O33 101.6(12) ?
O32 Cl3 O33 106.1(12) ?
O31 Cl3 O33 104.2(13) ?
O44 Cl4 O42 109.0(8) ?
O44 Cl4 O41 107.9(10) ?
O42 Cl4 O41 108.6(10) ?
O44 Cl4 O43 110.9(10) ?
O42 Cl4 O43 109.1(11) ?
O41 Cl4 O43 111.3(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N12 2.116(14) y
Fe1 N18 2.130(16) y
Fe1 N6 2.132(17) y
Fe1 N16 2.168(14) y
Fe1 N10 2.255(17) y
Fe1 N4 2.287(16) y
Fe2 N13 1.931(16) y
Fe2 N1 1.936(16) y
Fe2 N7 1.948(12) y
Fe2 N3 1.965(14) y
Fe2 N15 1.984(17) y
Fe2 N9 1.984(16) y
N1 C4 1.307(17) ?
N1 C1 1.374(17) ?
C1 C2 1.329(19) ?
C2 N2 1.372(17) ?
N2 C4 1.365(18) ?
N2 C3 1.417(17) ?
C4 C5 1.415(18) ?
C5 N3 1.288(17) ?
N3 C6 1.419(17) ?
C6 C7 1.37(2) ?
C6 C11 1.380(19) ?
C7 C8 1.410(18) ?
C8 C9 1.378(19) ?
C9 C10 1.336(19) ?
C9 O1 1.401(16) ?
C10 C11 1.380(18) ?
O1 C12 1.357(17) ?
C12 C13 1.358(19) ?
C12 C17 1.369(19) ?
C13 C14 1.381(19) ?
C14 C15 1.359(18) ?
C15 C16 1.352(18) ?
C15 N4 1.394(18) ?
C16 C17 1.355(18) ?
N4 C18 1.291(17) ?
C18 C19 1.451(19) ?
C19 N6 1.287(17) ?
C19 N5 1.317(17) ?
N5 C21 1.362(18) ?
N5 C20 1.483(17) ?
C21 C22 1.375(19) ?
C22 N6 1.345(18) ?
N7 C26 1.294(17) ?
N7 C23 1.379(16) ?
C23 C24 1.352(18) ?
C24 N8 1.378(17) ?
N8 C26 1.396(16) ?
N8 C25 1.413(17) ?
C26 C27 1.429(18) ?
C27 N9 1.318(16) ?
N9 C28 1.434(17) ?
C28 C33 1.364(19) ?
C28 C29 1.370(19) ?
C29 C30 1.406(18) ?
C30 C31 1.373(19) ?
C31 C32 1.339(19) ?
C31 O2 1.408(16) ?
C32 C33 1.395(17) ?
O2 C34 1.363(16) ?
C34 C39 1.352(19) ?
C34 C35 1.379(19) ?
C35 C36 1.389(18) ?
C36 C37 1.338(19) ?
C37 C38 1.358(19) ?
C37 N10 1.407(18) ?
C38 C39 1.359(18) ?
N10 C40 1.304(16) ?
C40 C41 1.454(19) ?
C41 N12 1.277(17) ?
C41 N11 1.340(17) ?
N11 C43 1.352(18) ?
N11 C42 1.484(17) ?
C43 C44 1.380(18) ?
C44 N12 1.333(17) ?
N13 C48 1.306(17) ?
N13 C45 1.378(18) ?
C45 C46 1.349(19) ?
C46 N14 1.397(18) ?
N14 C48 1.376(18) ?
N14 C47 1.440(17) ?
C48 C49 1.416(19) ?
C49 N15 1.307(17) ?
N15 C50 1.412(18) ?
C50 C51 1.354(19) ?
C50 C55 1.383(18) ?
C51 C52 1.394(18) ?
C52 C53 1.390(19) ?
C53 C54 1.341(19) ?
C53 O3 1.391(17) ?
C54 C55 1.381(18) ?
O3 C56 1.360(16) ?
C56 C61 1.354(19) ?
C56 C57 1.377(19) ?
C57 C58 1.391(18) ?
C58 C59 1.345(19) ?
C59 C60 1.370(19) ?
C59 N16 1.394(17) ?
C60 C61 1.352(18) ?
N16 C62 1.285(17) ?
C62 C63 1.461(19) ?
C63 N18 1.312(17) ?
C63 N17 1.320(18) ?
N17 C65 1.350(17) ?
N17 C64 1.492(18) ?
C65 C66 1.366(19) ?
C66 N18 1.345(17) ?
Cl1 O14 1.394(12) ?
Cl1 O11 1.400(13) ?
Cl1 O12 1.423(11) ?
Cl1 O13 1.458(14) ?
Cl2 O24 1.376(14) ?
Cl2 O22 1.413(14) ?
Cl2 O21 1.417(14) ?
Cl2 O23 1.450(15) ?
Cl3 O34 1.380(12) ?
Cl3 O32 1.401(13) ?
Cl3 O31 1.408(15) ?
Cl3 O33 1.514(15) ?
Cl4 O44 1.396(11) ?
Cl4 O42 1.414(12) ?
Cl4 O41 1.447(13) ?
Cl4 O43 1.448(14) ?
