#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:44:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180234 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112058.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_7112058
loop_
_publ_author_name
'A. Mondal'
'Y. Li'
'L.-M. Chamoreau'
'M. Seuleiman'
'L. Rechignat'
'A. Bousseksou'
'M.-L. Boillot'
'R. Lescouēzec'
_publ_section_title
;
 Photo- and thermo-induced spin crossover in a cyanide-bridged
 {MoV~2FeII~2~} rhombus molecule
;
_journal_name_full               Chem.Commun.
_journal_page_first              2893
_journal_paper_doi               10.1039/c3cc49164a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C52 H40 Fe2 Mo2 N32 O4, 2(C4 H7 N2), C2 H3 N, 5(H2 O)'
_chemical_formula_sum            'C62 H67 Fe2 Mo2 N37 O9'
_chemical_formula_weight         1778.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0803(4)
_cell_length_b                   17.4938(6)
_cell_length_c                   17.6157(5)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.33
_cell_volume                     4014.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0446
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0801P)²+7.6858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6593
_reflns_number_total             9462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc49164a.txt
_cod_data_source_block           am_3a_e_164
_cod_database_code               7112058
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.42964(4) 0.06358(3) 0.23359(3) 0.02395(14) Uani 1 1 d . . .
Mo1 Mo 0.26326(3) 0.2500 0.03025(3) 0.02387(13) Uani 1 2 d S T P
Mo2 Mo 0.68925(3) 0.2500 0.37727(3) 0.02563(13) Uani 1 2 d S T P
N1 N 0.3829(2) 0.13640(19) 0.15730(19) 0.0271(7) Uani 1 1 d . . .
N2 N 0.1272(4) 0.2500 0.1800(3) 0.0459(14) Uani 1 2 d S T P
N3 N 0.1399(4) 0.0846(3) 0.0190(3) 0.0581(12) Uani 1 1 d . . .
N4 N 0.1225(7) 0.2500 -0.1350(5) 0.095(3) Uani 1 2 d S T P
N5 N 0.4120(3) 0.3586(2) -0.0667(3) 0.0529(11) Uani 1 1 d . . .
N6 N 0.5207(2) 0.13657(19) 0.28452(18) 0.0256(7) Uani 1 1 d . . .
N7 N 0.8137(3) 0.1358(3) 0.2686(3) 0.0520(11) Uani 1 1 d . . .
N8 N 0.4952(4) 0.2500 0.4848(3) 0.0403(13) Uani 1 2 d S T P
N9 N 0.9209(5) 0.2500 0.4699(4) 0.0617(19) Uani 1 2 d S T P
N10 N 0.7100(3) 0.4103(3) 0.4759(3) 0.0632(14) Uani 1 1 d . . .
N11 N 0.3172(2) 0.09735(19) 0.29360(19) 0.0276(7) Uani 1 1 d . . .
N12 N 0.1641(3) 0.1246(2) 0.3289(2) 0.0371(9) Uani 1 1 d . . .
N13 N 0.3350(3) -0.0111(2) 0.1816(2) 0.0319(8) Uani 1 1 d . . .
N14 N 0.1942(3) -0.0694(3) 0.1340(3) 0.0522(11) Uani 1 1 d . . .
N15 N 0.4740(3) -0.0120(2) 0.3120(2) 0.0324(8) Uani 1 1 d . . .
N16 N 0.5751(3) -0.0811(3) 0.3920(3) 0.0535(12) Uani 1 1 d . . .
N17 N 0.5443(2) 0.03295(19) 0.17479(19) 0.0284(7) Uani 1 1 d . . .
N18 N 0.7024(3) -0.0001(2) 0.1509(2) 0.0334(8) Uani 1 1 d . . .
O1 O 0.0739(2) 0.0448(3) 0.1989(2) 0.0633(11) Uani 1 1 d . . .
O2 O 0.7431(2) -0.0453(2) 0.3061(2) 0.0620(11) Uani 1 1 d . . .
C1 C 0.3447(3) 0.1770(2) 0.1123(2) 0.0269(8) Uani 1 1 d . . .
C2 C 0.1701(4) 0.2500 0.1262(4) 0.0332(13) Uani 1 2 d S T P
C3 C 0.1802(4) 0.1428(3) 0.0225(3) 0.0388(11) Uani 1 1 d . . .
C4 C 0.1727(6) 0.2500 -0.0786(4) 0.0515(19) Uani 1 2 d S T P
C5 C 0.3587(3) 0.3218(2) -0.0341(3) 0.0342(9) Uani 1 1 d . . .
C6 C 0.5797(3) 0.1767(2) 0.3159(2) 0.0259(8) Uani 1 1 d . . .
C7 C 0.7716(3) 0.1754(3) 0.3073(3) 0.0363(10) Uani 1 1 d . . .
C8 C 0.5647(4) 0.2500 0.4489(3) 0.0295(12) Uani 1 2 d S T P
C9 C 0.8413(5) 0.2500 0.4374(4) 0.0429(16) Uani 1 2 d S T P
C10 C 0.7027(3) 0.3544(3) 0.4433(3) 0.0431(12) Uani 1 1 d . . .
C11 C 0.3279(3) 0.1390(3) 0.3588(3) 0.0368(10) Uani 1 1 d . . .
H11 H 0.3915 0.1542 0.3847 0.044 Uiso 1 1 calc R U .
C12 C 0.2333(3) 0.1560(3) 0.3816(3) 0.0397(11) Uani 1 1 d . . .
H12 H 0.2190 0.1841 0.4256 0.048 Uiso 1 1 calc R U .
C13 C 0.0517(3) 0.1340(3) 0.3294(3) 0.0527(14) Uani 1 1 d . . .
H13A H 0.0259 0.1664 0.2865 0.079 Uiso 1 1 calc R U .
H13B H 0.0364 0.1580 0.3774 0.079 Uiso 1 1 calc R U .
H13C H 0.0185 0.0838 0.3248 0.079 Uiso 1 1 calc R U .
C14 C 0.2161(3) 0.0895(2) 0.2762(2) 0.0311(9) Uani 1 1 d . . .
C15 C 0.1673(3) 0.0431(3) 0.2147(3) 0.0418(11) Uani 1 1 d . . .
C16 C 0.2320(3) -0.0105(3) 0.1769(3) 0.0370(10) Uani 1 1 d . . .
C17 C 0.0845(4) -0.0900(4) 0.1163(5) 0.085(2) Uani 1 1 d . . .
H17A H 0.0505 -0.0918 0.1637 0.128 Uiso 1 1 calc R U .
H17B H 0.0796 -0.1402 0.0916 0.128 Uiso 1 1 calc R U .
H17C H 0.0510 -0.0516 0.0821 0.128 Uiso 1 1 calc R U .
C18 C 0.2746(4) -0.1083(3) 0.1102(3) 0.0555(14) Uani 1 1 d . . .
H18 H 0.2712 -0.1528 0.0792 0.067 Uiso 1 1 calc R U .
C19 C 0.3613(4) -0.0715(3) 0.1391(3) 0.0421(11) Uani 1 1 d . . .
H19 H 0.4295 -0.0860 0.1309 0.050 Uiso 1 1 calc R U .
C20 C 0.4182(4) -0.0389(3) 0.3675(3) 0.0443(12) Uani 1 1 d . . .
H20 H 0.3472 -0.0296 0.3709 0.053 Uiso 1 1 calc R U .
C21 C 0.4801(4) -0.0814(3) 0.4178(3) 0.0586(16) Uani 1 1 d . . .
H21 H 0.4606 -0.1063 0.4622 0.070 Uiso 1 1 calc R U .
C22 C 0.6633(5) -0.1213(5) 0.4309(4) 0.088(3) Uani 1 1 d . . .
H22A H 0.7130 -0.0839 0.4533 0.132 Uiso 1 1 calc R U .
H22B H 0.6959 -0.1531 0.3941 0.132 Uiso 1 1 calc R U .
H22C H 0.6400 -0.1538 0.4713 0.132 Uiso 1 1 calc R U .
C23 C 0.5699(3) -0.0386(3) 0.3269(3) 0.0394(11) Uani 1 1 d . . .
C24 C 0.6558(3) -0.0273(3) 0.2814(3) 0.0396(11) Uani 1 1 d . . .
C25 C 0.6341(3) 0.0019(2) 0.2048(2) 0.0286(9) Uani 1 1 d . . .
C26 C 0.8060(3) -0.0329(3) 0.1579(3) 0.0487(13) Uani 1 1 d . . .
H26A H 0.8486 -0.0059 0.1978 0.073 Uiso 1 1 calc R U .
H26B H 0.8363 -0.0276 0.1092 0.073 Uiso 1 1 calc R U .
H26C H 0.8022 -0.0872 0.1711 0.073 Uiso 1 1 calc R U .
C27 C 0.6539(3) 0.0283(3) 0.0860(3) 0.0390(10) Uani 1 1 d . . .
H27 H 0.6819 0.0329 0.0383 0.047 Uiso 1 1 calc R U .
C28 C 0.5580(3) 0.0492(2) 0.1011(2) 0.0339(9) Uani 1 1 d . . .
H28 H 0.5080 0.0718 0.0655 0.041 Uiso 1 1 calc R U .
N19 N 0.6944(8) 0.2500 0.0076(5) 0.091(3) Uani 1 2 d S T P
C29 C 0.6567(6) 0.2500 0.0636(4) 0.0431(16) Uani 1 2 d S T P
C30 C 0.6110(6) 0.2500 0.1327(5) 0.054(2) Uani 1 2 d S T P
H30A H 0.6527 0.2195 0.1705 0.081 Uiso 0.5 1 calc R U P
H30B H 0.5420 0.2279 0.1246 0.081 Uiso 0.5 1 calc R U P
H30C H 0.6062 0.3026 0.1512 0.081 Uiso 0.5 1 calc R U P
N20 N 0.9022(8) -0.0116(6) 0.4301(6) 0.135(3) Uiso 0.5 1 d . . P
C31 C 0.9022(8) -0.0116(6) 0.4301(6) 0.135(3) Uiso 0.5 1 d . . P
C32 C 1.0443(7) -0.0186(6) 0.4994(7) 0.139(4) Uiso 0.5 1 d . . P
N21 N 1.0443(7) -0.0186(6) 0.4994(7) 0.139(4) Uiso 0.5 1 d . . P
C33 C 1.0441(14) -0.0654(11) 0.4377(11) 0.099(5) Uiso 0.5 1 d . . P
C34 C 0.9600(15) -0.0642(11) 0.3973(11) 0.108(6) Uiso 0.5 1 d . . P
N22 N -0.0849(8) 0.2859(6) 0.0953(7) 0.073(3) Uiso 0.5 1 d . . P
N23 N -0.0912(7) 0.1688(5) 0.1360(5) 0.049(2) Uiso 0.5 1 d . . P
C35 C -0.1098(7) 0.2500 0.1529(6) 0.071(2) Uiso 1 2 d S . P
C36 C -0.0536(11) 0.2500 0.0390(9) 0.114(4) Uiso 1 2 d DS . P
C37 C -0.0604(12) 0.3367(8) 0.0678(9) 0.077(4) Uiso 0.5 1 d D . P
C38 C -0.0910(9) 0.3655(8) 0.0890(8) 0.058(3) Uiso 0.5 1 d . . P
O1W O 0.1329(4) 0.2500 0.5268(3) 0.0696(17) Uani 1 2 d S T P
O2W O 0.8380(13) -0.2080(10) 0.3110(10) 0.184(7) Uiso 0.5 1 d . . P
O3W O -0.1281(17) 0.0854(14) 0.6637(13) 0.217(9) Uiso 0.5 1 d . . P
O4WA O 0.4785(13) -0.2500 0.1955(10) 0.115(6) Uiso 0.5 2 d S . P
O4WB O 0.5842(17) -0.2500 0.2407(13) 0.150(8) Uiso 0.5 2 d S . P
O5WA O 0.7052(16) 0.2500 0.6338(13) 0.135(7) Uiso 0.5 2 d S . P
O5WB O 0.772(3) 0.2500 0.705(2) 0.259(16) Uiso 0.5 2 d S . 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'
B B 0.0013 0.0007 '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'
Mo Mo -1.6832 0.6857 '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
N1 Fe1 N6 91.78(14) . .
N1 Fe1 N15 178.58(14) . .
N6 Fe1 N15 89.27(14) . .
N1 Fe1 N13 88.13(14) . .
N6 Fe1 N13 179.54(15) . .
N15 Fe1 N13 90.81(15) . .
N1 Fe1 N17 91.25(14) . .
N6 Fe1 N17 87.52(14) . .
N15 Fe1 N17 89.75(14) . .
N13 Fe1 N17 92.92(14) . .
N1 Fe1 N11 88.32(14) . .
N6 Fe1 N11 90.68(14) . .
N15 Fe1 N11 90.71(14) . .
N13 Fe1 N11 88.87(14) . .
N17 Fe1 N11 178.14(14) . .
C1 Mo1 C1 73.3(2) 4_565 .
C1 Mo1 C5 74.44(16) 4_565 .
C1 Mo1 C5 115.18(16) . .
C1 Mo1 C5 115.18(16) 4_565 4_565
C1 Mo1 C5 74.44(16) . 4_565
C5 Mo1 C5 71.0(2) . 4_565
C1 Mo1 C4 143.03(11) 4_565 .
C1 Mo1 C4 143.03(11) . .
C5 Mo1 C4 80.3(2) . .
C5 Mo1 C4 80.3(2) 4_565 .
C1 Mo1 C3 75.03(16) 4_565 4_565
C1 Mo1 C3 140.88(16) . 4_565
C5 Mo1 C3 76.95(17) . 4_565
C5 Mo1 C3 141.28(17) 4_565 4_565
C4 Mo1 C3 73.30(15) . 4_565
C1 Mo1 C3 140.88(16) 4_565 .
C1 Mo1 C3 75.03(16) . .
C5 Mo1 C3 141.28(17) . .
C5 Mo1 C3 76.95(17) 4_565 .
C4 Mo1 C3 73.30(15) . .
C3 Mo1 C3 120.0(3) 4_565 .
C1 Mo1 C2 75.78(16) 4_565 .
C1 Mo1 C2 75.78(16) . .
C5 Mo1 C2 143.06(12) . .
C5 Mo1 C2 143.06(12) 4_565 .
C4 Mo1 C2 112.9(3) . .
C3 Mo1 C2 74.63(14) 4_565 .
C3 Mo1 C2 74.63(14) . .
C6 Mo2 C6 73.5(2) 4_565 .
C6 Mo2 C7 72.18(15) 4_565 4_565
C6 Mo2 C7 114.86(16) . 4_565
C6 Mo2 C7 114.86(16) 4_565 .
C6 Mo2 C7 72.18(15) . .
C7 Mo2 C7 74.7(2) 4_565 .
C6 Mo2 C8 77.79(16) 4_565 .
C6 Mo2 C8 77.79(16) . .
C7 Mo2 C8 141.48(12) 4_565 .
C7 Mo2 C8 141.48(12) . .
C6 Mo2 C10 77.56(17) 4_565 .
C6 Mo2 C10 142.64(15) . .
C7 Mo2 C10 77.03(19) 4_565 .
C7 Mo2 C10 143.13(16) . .
C8 Mo2 C10 73.35(14) . .
C6 Mo2 C10 142.64(15) 4_565 4_565
C6 Mo2 C10 77.56(17) . 4_565
C7 Mo2 C10 143.13(16) 4_565 4_565
C7 Mo2 C10 77.03(19) . 4_565
C8 Mo2 C10 73.35(14) . 4_565
C10 Mo2 C10 115.1(3) . 4_565
C6 Mo2 C9 142.14(11) 4_565 .
C6 Mo2 C9 142.14(11) . .
C7 Mo2 C9 78.20(19) 4_565 .
C7 Mo2 C9 78.20(19) . .
C8 Mo2 C9 115.1(2) . .
C10 Mo2 C9 73.19(15) . .
C10 Mo2 C9 73.19(15) 4_565 .
C1 N1 Fe1 172.7(3) . .
C6 N6 Fe1 175.7(3) . .
C14 N11 C11 105.9(3) . .
C14 N11 Fe1 127.9(3) . .
C11 N11 Fe1 126.0(3) . .
C12 N12 C14 108.0(3) . .
C12 N12 C13 123.7(4) . .
C14 N12 C13 128.2(4) . .
C16 N13 C19 106.0(4) . .
C16 N13 Fe1 127.5(3) . .
C19 N13 Fe1 126.4(3) . .
C18 N14 C16 107.7(4) . .
C18 N14 C17 125.3(5) . .
C16 N14 C17 127.0(5) . .
C23 N15 C20 107.0(4) . .
C23 N15 Fe1 125.8(3) . .
C20 N15 Fe1 126.7(3) . .
C21 N16 C23 107.7(4) . .
C21 N16 C22 123.2(4) . .
C23 N16 C22 129.1(4) . .
C25 N17 C28 105.8(3) . .
C25 N17 Fe1 125.2(3) . .
C28 N17 Fe1 128.2(3) . .
C27 N18 C25 106.9(3) . .
C27 N18 C26 125.1(4) . .
C25 N18 C26 127.7(4) . .
N1 C1 Mo1 176.1(3) . .
N2 C2 Mo1 175.2(5) . .
N3 C3 Mo1 177.2(5) . .
N4 C4 Mo1 178.1(9) . .
N5 C5 Mo1 177.6(4) . .
N6 C6 Mo2 178.4(4) . .
N7 C7 Mo2 178.5(4) . .
N8 C8 Mo2 177.3(5) . .
N9 C9 Mo2 179.2(7) . .
N10 C10 Mo2 177.9(5) . .
N11 C11 C12 109.8(4) . .
N11 C11 H11 125.1 . .
C12 C11 H11 125.1 . .
N12 C12 C11 106.1(4) . .
N12 C12 H12 126.9 . .
C11 C12 H12 126.9 . .
N12 C13 H13A 109.5 . .
N12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N11 C14 N12 110.2(4) . .
N11 C14 C15 125.9(4) . .
N12 C14 C15 123.5(4) . .
O1 C15 C14 121.0(4) . .
O1 C15 C16 121.2(4) . .
C14 C15 C16 117.6(4) . .
N13 C16 N14 110.1(4) . .
N13 C16 C15 126.6(4) . .
N14 C16 C15 123.2(4) . .
N14 C17 H17A 109.5 . .
N14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N14 C18 C19 106.9(5) . .
N14 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
N13 C19 C18 109.3(4) . .
N13 C19 H19 125.4 . .
C18 C19 H19 125.4 . .
C21 C20 N15 109.3(4) . .
C21 C20 H20 125.4 . .
N15 C20 H20 125.4 . .
N16 C21 C20 106.8(4) . .
N16 C21 H21 126.6 . .
C20 C21 H21 126.6 . .
N16 C22 H22A 109.5 . .
N16 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N16 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N15 C23 N16 109.2(4) . .
N15 C23 C24 126.9(4) . .
N16 C23 C24 123.9(4) . .
O2 C24 C25 121.3(4) . .
O2 C24 C23 120.8(4) . .
C25 C24 C23 117.8(4) . .
N17 C25 N18 109.8(4) . .
N17 C25 C24 126.5(4) . .
N18 C25 C24 123.7(4) . .
N18 C26 H26A 109.5 . .
N18 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N18 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 N18 107.9(4) . .
C28 C27 H27 126.1 . .
N18 C27 H27 126.1 . .
C27 C28 N17 109.6(4) . .
C27 C28 H28 125.2 . .
N17 C28 H28 125.2 . .
N19 C29 C30 179.7(9) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 N20 N21 111.4(12) . 3_756
C34 N20 C32 111.4(12) . 3_756
N21 N20 C32 0.0(6) 3_756 3_756
N21 C32 C32 0.0(11) 3_756 3_756
N21 C32 C33 111.6(15) 3_756 .
C32 C32 C33 111.6(15) 3_756 .
N21 C32 C31 99.1(13) 3_756 3_756
C32 C32 C31 99.1(13) 3_756 3_756
C33 C32 C31 149.3(12) . 3_756
N21 C32 N20 99.1(13) 3_756 3_756
C32 C32 N20 99.1(13) 3_756 3_756
C33 C32 N20 149.3(12) . 3_756
C31 C32 N20 0.0(5) 3_756 3_756
C34 C33 C32 112.5(18) . .
C33 C34 N20 105.3(17) . .
C37 N22 N23 74.7(12) . 4_565
C37 N22 N22 145.7(10) . 4_565
N23 N22 N22 137.4(8) 4_565 4_565
C37 N22 C35 152.1(14) . .
N23 N22 C35 77.8(9) 4_565 .
N22 N22 C35 60.1(6) 4_565 .
C37 N22 C36 85.7(12) . .
N23 N22 C36 158.7(13) 4_565 .
N22 N22 C36 60.4(6) 4_565 .
C35 N22 C36 120.4(11) . .
C37 N22 C38 32.7(9) . .
N23 N22 C38 46.6(8) 4_565 .
N22 N22 C38 174.6(7) 4_565 .
C35 N22 C38 122.9(11) . .
C36 N22 C38 116.7(11) . .
C38 N23 N22 83.4(12) 4_565 4_565
C38 N23 C37 35.7(9) 4_565 4_565
N22 N23 C37 52.6(8) 4_565 4_565
C38 N23 C35 137.7(12) 4_565 .
N22 N23 C35 56.6(8) 4_565 .
C37 N23 C35 109.1(9) 4_565 .
N22 C35 N22 59.7(12) . 4_565
N22 C35 N23 45.5(6) . 4_565
N22 C35 N23 105.0(9) 4_565 4_565
N22 C35 N23 105.0(9) . .
N22 C35 N23 45.5(6) 4_565 .
N23 C35 N23 148.5(11) 4_565 .
N22 C36 N22 59.1(13) 4_565 .
N22 C36 C37 100.9(13) 4_565 .
N22 C36 C37 41.9(7) . .
N22 C36 C37 41.9(7) 4_565 4_565
N22 C36 C37 100.9(13) . 4_565
C37 C36 C37 142.0(16) . 4_565
C38 C37 N22 98(2) . .
C38 C37 N23 51.5(15) . 4_565
N22 C37 N23 52.7(10) . 4_565
C38 C37 C36 146(2) . .
N22 C37 C36 52.3(10) . .
N23 C37 C36 104.6(12) 4_565 .
C37 C38 N23 93(2) . 4_565
C37 C38 N22 49.6(16) . .
N23 C38 N22 49.9(9) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.912(3) .
Fe1 N6 1.914(3) .
Fe1 N15 1.961(3) .
Fe1 N13 1.969(3) .
Fe1 N17 1.972(3) .
Fe1 N11 1.978(3) .
Mo1 C1 2.140(4) 4_565
Mo1 C1 2.140(4) .
Mo1 C5 2.162(5) .
Mo1 C5 2.162(5) 4_565
Mo1 C4 2.162(7) .
Mo1 C3 2.166(5) 4_565
Mo1 C3 2.166(5) .
Mo1 C2 2.171(6) .
Mo2 C6 2.141(4) 4_565
Mo2 C6 2.141(4) .
Mo2 C7 2.150(5) 4_565
Mo2 C7 2.150(5) .
Mo2 C8 2.148(6) .
Mo2 C10 2.165(5) .
Mo2 C10 2.165(5) 4_565
Mo2 C9 2.168(7) .
N1 C1 1.145(5) .
N2 C2 1.144(8) .
N3 C3 1.145(6) .
N4 C4 1.139(9) .
N5 C5 1.142(6) .
N6 C6 1.148(5) .
N7 C7 1.147(6) .
N8 C8 1.155(8) .
N9 C9 1.143(8) .
N10 C10 1.134(6) .
N11 C14 1.337(5) .
N11 C11 1.357(6) .
N12 C12 1.353(6) .
N12 C14 1.347(5) .
N12 C13 1.479(5) .
N13 C16 1.342(5) .
N13 C19 1.357(6) .
N14 C18 1.350(7) .
N14 C16 1.346(6) .
N14 C17 1.485(7) .
N15 C23 1.342(5) .
N15 C20 1.357(6) .
N16 C21 1.360(6) .
N16 C23 1.364(6) .
N16 C22 1.468(6) .
N17 C25 1.358(5) .
N17 C28 1.357(5) .
N18 C27 1.352(6) .
N18 C25 1.362(5) .
N18 C26 1.466(5) .
O1 C15 1.228(5) .
O2 C24 1.227(5) .
C11 C12 1.368(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.455(6) .
C15 C16 1.462(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.363(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.364(7) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.451(6) .
C24 C25 1.448(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.355(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
N19 C29 1.142(10) .
C29 C30 1.404(10) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N20 C34 1.35(2) .
N20 N21 1.469(14) 3_756
N20 C32 1.469(14) 3_756
C32 N21 1.332(18) 3_756
C32 C32 1.332(18) 3_756
C32 C33 1.359(19) .
C32 C31 1.469(14) 3_756
C32 N20 1.469(14) 3_756
C33 C34 1.26(2) .
N22 C37 1.075(16) .
N22 N23 1.077(13) 4_565
N22 N22 1.26(2) 4_565
N22 C35 1.261(13) .
N22 C36 1.273(15) .
N22 C38 1.398(17) .
N23 C38 1.023(14) 4_565
N23 N22 1.077(13) 4_565
N23 C37 1.306(18) 4_565
N23 C35 1.475(10) .
C35 N22 1.261(13) 4_565
C35 N23 1.475(10) 4_565
C36 N22 1.273(15) 4_565
C36 C37 1.604(14) .
C36 C37 1.604(14) 4_565
C37 C38 0.762(16) .
C37 N23 1.306(18) 4_565
C38 N23 1.023(14) 4_565
O2W O2W 1.47(3) 4
O4WA O4WB 1.53(2) .
O5WA O5WB 1.47(4) .
