#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:24:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180181 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107746.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_7107746
loop_
_publ_author_name
'Abhishake Mondal'
'Yanling Li'
'Patrick Herson'
'Mannan Seuleiman'
'Marie-Laure Boillot'
'Eric Riviere'
'Miguel Julve'
'Lionel Rechignat'
'Azzedine Bousseksou'
'Rodrigue Lescouezec'
_publ_section_title
;
 Photomagnetic effect in a mixed-valence {Fe II/2 Fe III/2}
 cyanide-bridged molecular square.
;
_journal_name_full               Chem.Commun.
_journal_page_first              5653
_journal_paper_doi               10.1039/c2cc17835d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C84 H80 B4 Fe6 N52 O4, 4(C H4 O), 18(H2 O)'
_chemical_formula_sum            'C88 H132 B4 Fe6 N52 O26'
_chemical_formula_weight         2712.68
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                96.856(2)
_cell_angle_beta                 102.910(2)
_cell_angle_gamma                113.8610(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1932(4)
_cell_length_b                   13.2686(4)
_cell_length_c                   20.6938(8)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.7
_cell_volume                     3138.52(19)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68542
_diffrn_reflns_theta_full        26.155
_diffrn_reflns_theta_max         30.413
_diffrn_reflns_theta_min         1.039
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9607
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         18373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0004445
_refine_ls_shift/su_mean         0.0000136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
11.9 18.3 8.58 2.08
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1975
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1951
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                15100
_reflns_number_total             18663
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0734
_oxford_reflns_number_all        18619
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c2cc17835d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to the built-in table from CIF Core 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_sg_symbol_H-M      'P -1 '
_cod_database_code               7107746
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_occupancy
_atom_site_adp_type
Fe1 Fe -0.14695(3) 0.10824(3) 0.090897(17) 0.0237 1.0000 Uani
Fe2 Fe 0.25811(3) 0.24236(2) 0.081220(15) 0.0200 1.0000 Uani
Fe3 Fe -0.07202(3) -0.29858(3) 0.397531(17) 0.0262 1.0000 Uani
C1 C -0.19009(19) -0.02614(19) 0.02500(11) 0.0234 1.0000 Uani
C2 C 0.0050(2) 0.16167(18) 0.08110(12) 0.0245 1.0000 Uani
C3 C -0.1843(2) 0.1705(2) 0.01567(15) 0.0345 1.0000 Uani
C4 C -0.0143(3) -0.2871(2) 0.31968(14) 0.0346 1.0000 Uani
C5 C -0.1839(3) -0.2515(2) 0.35314(13) 0.0332 1.0000 Uani
C6 C -0.1831(2) -0.4515(2) 0.35036(14) 0.0341 1.0000 Uani
C7 C -0.0504(3) 0.3587(3) 0.1587(2) 0.0514 1.0000 Uani
C8 C -0.0522(4) 0.4233(4) 0.2162(2) 0.0675 1.0000 Uani
C9 C -0.1072(4) 0.3471(4) 0.2497(2) 0.0657 1.0000 Uani
C10 C -0.0534(3) -0.0263(2) 0.17355(15) 0.0372 1.0000 Uani
C11 C -0.0579(4) -0.0603(3) 0.23424(18) 0.0514 1.0000 Uani
C12 C -0.1110(3) -0.0054(3) 0.26396(16) 0.0510 1.0000 Uani
C13 C -0.4105(2) -0.0227(3) 0.05868(16) 0.0410 1.0000 Uani
C14 C -0.4920(3) -0.0493(4) 0.0930(2) 0.0588 1.0000 Uani
C15 C -0.4304(3) 0.0057(4) 0.1600(2) 0.0589 1.0000 Uani
C16 C 0.1406(3) 0.3127(3) -0.03331(15) 0.0368 1.0000 Uani
C17 C 0.1481(3) 0.3329(3) -0.09588(16) 0.0455 1.0000 Uani
C18 C 0.2909(4) 0.3642(4) -0.16038(17) 0.0600 1.0000 Uani
C19 C 0.3079(2) 0.3289(2) -0.04023(12) 0.0301 1.0000 Uani
C20 C 0.4239(3) 0.3369(3) -0.02507(16) 0.0397 1.0000 Uani
C21 C 0.4749(2) 0.3210(2) 0.04068(14) 0.0305 1.0000 Uani
C22 C 0.6750(3) 0.3680(3) 0.0261(3) 0.0593 1.0000 Uani
C23 C 0.6072(3) 0.3232(3) 0.1269(2) 0.0500 1.0000 Uani
C24 C 0.5054(2) 0.2961(3) 0.14342(17) 0.0416 1.0000 Uani
C25 C 0.3313(3) 0.4872(2) 0.14037(17) 0.0428 1.0000 Uani
C26 C 0.3244(4) 0.5532(3) 0.1937(2) 0.0553 1.0000 Uani
C27 C 0.2618(4) 0.5226(3) 0.29875(19) 0.0585 1.0000 Uani
C28 C 0.2635(2) 0.3787(2) 0.20600(12) 0.0308 1.0000 Uani
C29 C 0.2259(3) 0.2830(2) 0.23790(13) 0.0346 1.0000 Uani
C30 C 0.2497(2) 0.1882(2) 0.21505(12) 0.0283 1.0000 Uani
C31 C 0.2437(4) 0.1089(4) 0.32076(17) 0.0551 1.0000 Uani
C32 C 0.2724(3) 0.0333(3) 0.21303(17) 0.0432 1.0000 Uani
C33 C 0.2829(3) 0.0671(2) 0.15399(15) 0.0360 1.0000 Uani
C34 C 0.0719(3) -0.0422(2) 0.42701(15) 0.0375 1.0000 Uani
C35 C 0.1534(3) 0.0460(2) 0.4817(2) 0.0481 1.0000 Uani
C36 C 0.1689(3) -0.0045(3) 0.53470(16) 0.0437 1.0000 Uani
C37 C -0.2381(3) -0.3510(2) 0.48451(15) 0.0354 1.0000 Uani
C38 C -0.2304(3) -0.3356(3) 0.55372(17) 0.0430 1.0000 Uani
C39 C -0.1138(3) -0.2838(3) 0.58741(14) 0.0404 1.0000 Uani
C40 C 0.0764(3) -0.4247(3) 0.42084(18) 0.0450 1.0000 Uani
C41 C 0.1568(4) -0.4301(3) 0.4737(2) 0.0601 1.0000 Uani
C42 C 0.1697(3) -0.3520(3) 0.53009(19) 0.0504 1.0000 Uani
O1 O 0.4799(3) 0.3601(4) -0.06558(18) 0.0814 1.0000 Uani
O2 O 0.1807(3) 0.2829(2) 0.28325(14) 0.0586 1.0000 Uani
N1 N -0.21844(17) -0.10643(16) -0.01614(10) 0.0231 1.0000 Uani
N2 N 0.09720(18) 0.19238(17) 0.07617(10) 0.0255 1.0000 Uani
N3 N -0.2032(3) 0.2078(3) -0.03000(18) 0.0541 1.0000 Uani
N4 N 0.0205(3) -0.2819(3) 0.27357(15) 0.0503 1.0000 Uani
N5 N -0.2520(3) -0.2245(3) 0.32767(15) 0.0469 1.0000 Uani
N6 N -0.2505(3) -0.5423(2) 0.32164(17) 0.0504 1.0000 Uani
N7 N -0.1040(2) 0.2486(2) 0.15785(13) 0.0371 1.0000 Uani
N8 N -0.1383(2) 0.2411(3) 0.21502(13) 0.0449 1.0000 Uani
N9 N -0.10271(18) 0.04391(19) 0.16701(10) 0.0291 1.0000 Uani
N10 N -0.1367(2) 0.0569(2) 0.22348(12) 0.0385 1.0000 Uani
N11 N -0.30490(19) 0.0449(2) 0.10151(12) 0.0332 1.0000 Uani
N12 N -0.3180(2) 0.0620(3) 0.16463(13) 0.0457 1.0000 Uani
N13 N 0.23950(18) 0.30928(17) 0.00107(10) 0.0255 1.0000 Uani
N14 N 0.2521(2) 0.3441(2) -0.10005(12) 0.0395 1.0000 Uani
N15 N 0.42315(18) 0.29394(18) 0.08918(11) 0.0275 1.0000 Uani
N16 N 0.5872(2) 0.3387(2) 0.06290(16) 0.0408 1.0000 Uani
N17 N 0.29338(18) 0.37875(16) 0.14847(10) 0.0265 1.0000 Uani
N18 N 0.2806(3) 0.4845(2) 0.23431(14) 0.0439 1.0000 Uani
N19 N 0.26897(18) 0.16405(17) 0.15579(10) 0.0260 1.0000 Uani
N20 N 0.2515(2) 0.1094(2) 0.25129(12) 0.0374 1.0000 Uani
N21 N 0.0399(2) -0.14065(17) 0.44549(11) 0.0296 1.0000 Uani
N22 N 0.1001(2) -0.11717(19) 0.51243(11) 0.0327 1.0000 Uani
N23 N -0.1317(2) -0.31101(18) 0.47733(11) 0.0307 1.0000 Uani
N24 N -0.0547(2) -0.2688(2) 0.54080(11) 0.0342 1.0000 Uani
N25 N 0.0413(2) -0.34907(18) 0.44226(12) 0.0320 1.0000 Uani
N26 N 0.1000(2) -0.3040(2) 0.51003(12) 0.0347 1.0000 Uani
B1 B -0.2090(3) 0.1239(4) 0.22615(17) 0.0467 1.0000 Uani
B2 B 0.0759(3) -0.2150(3) 0.54884(14) 0.0354 1.0000 Uani
C50 C 0.3147(9) 0.8670(8) 0.4365(5) 0.128(3) 1.0000 Uiso
C60 C 0.5340(15) 0.6070(15) 0.3527(9) 0.203(6) 1.0000 Uiso
O50 O 0.4220(6) 0.8958(6) 0.4946(4) 0.140(2) 1.0000 Uiso
O60 O 0.5266(14) 0.5134(13) 0.3042(8) 0.284(6) 1.0000 Uiso
O100 O 0.1022(12) 0.6192(11) 0.0885(7) 0.243(5) 1.0000 Uiso
O101 O 0.5520(8) 0.0960(7) 0.3646(4) 0.165(3) 1.0000 Uiso
O102 O 0.5367(5) 0.2704(5) 0.3090(3) 0.1080(14) 1.0000 Uiso
O103 O 0.4707(10) 0.3901(9) 0.3857(6) 0.210(4) 1.0000 Uiso
O104 O 0.4717(17) 0.6228(17) 0.4947(10) 0.344(8) 1.0000 Uiso
O105 O 0.5349(14) 0.7518(13) 0.3414(8) 0.279(6) 1.0000 Uiso
O106 O 0.4368(6) 0.8749(6) 0.2836(4) 0.136(2) 1.0000 Uiso
O107 O 0.5776(12) 0.8074(11) 0.2257(7) 0.253(5) 1.0000 Uiso
O200 O 0.2138(7) 0.7456(7) 0.2256(4) 0.160(3) 1.0000 Uiso
H1 H -0.2298 0.1248 0.2756 0.069(2) 1.0000 Uiso
H2 H 0.1275 -0.1861 0.6018 0.069(2) 1.0000 Uiso
H71 H -0.0158 0.3884 0.1246 0.069(2) 1.0000 Uiso
H81 H -0.0210 0.5039 0.2291 0.069(2) 1.0000 Uiso
H91 H -0.1223 0.3647 0.2916 0.069(2) 1.0000 Uiso
H101 H -0.0205 -0.0493 0.1417 0.069(2) 1.0000 Uiso
H111 H -0.0299 -0.1103 0.2516 0.069(2) 1.0000 Uiso
H121 H -0.1266 -0.0107 0.3064 0.069(2) 1.0000 Uiso
H131 H -0.4269 -0.0492 0.0110 0.069(2) 1.0000 Uiso
H141 H -0.5734 -0.0959 0.0744 0.069(2) 1.0000 Uiso
H151 H -0.4624 0.0041 0.1970 0.069(2) 1.0000 Uiso
H161 H 0.0765 0.3027 -0.0166 0.069(2) 1.0000 Uiso
H171 H 0.0901 0.3380 -0.1301 0.069(2) 1.0000 Uiso
H181 H 0.3667 0.3694 -0.1523 0.069(2) 1.0000 Uiso
H182 H 0.2920 0.4333 -0.1693 0.069(2) 1.0000 Uiso
H183 H 0.2390 0.3036 -0.1985 0.069(2) 1.0000 Uiso
H221 H 0.7456 0.3746 0.0545 0.069(2) 1.0000 Uiso
H222 H 0.6869 0.4375 0.0138 0.069(2) 1.0000 Uiso
H223 H 0.6481 0.3096 -0.0141 0.069(2) 1.0000 Uiso
H231 H 0.6782 0.3302 0.1551 0.069(2) 1.0000 Uiso
H241 H 0.4941 0.2809 0.1857 0.069(2) 1.0000 Uiso
H251 H 0.3584 0.5128 0.1037 0.069(2) 1.0000 Uiso
H261 H 0.3462 0.6322 0.2010 0.069(2) 1.0000 Uiso
H271 H 0.2305 0.4597 0.3181 0.069(2) 1.0000 Uiso
H272 H 0.3337 0.5779 0.3299 0.069(2) 1.0000 Uiso
H273 H 0.2090 0.5549 0.2899 0.069(2) 1.0000 Uiso
H311 H 0.2473 0.0436 0.3330 0.069(2) 1.0000 Uiso
H312 H 0.3065 0.1751 0.3517 0.069(2) 1.0000 Uiso
H313 H 0.1723 0.1085 0.3230 0.069(2) 1.0000 Uiso
H321 H 0.2784 -0.0313 0.2251 0.069(2) 1.0000 Uiso
H331 H 0.2975 0.0293 0.1177 0.069(2) 1.0000 Uiso
H341 H 0.0431 -0.0336 0.3827 0.069(2) 1.0000 Uiso
H351 H 0.1901 0.1244 0.4824 0.069(2) 1.0000 Uiso
H361 H 0.2201 0.0335 0.5794 0.069(2) 1.0000 Uiso
H371 H -0.3085 -0.3847 0.4481 0.069(2) 1.0000 Uiso
H381 H -0.2925 -0.3565 0.5732 0.069(2) 1.0000 Uiso
H391 H -0.0799 -0.2621 0.6355 0.069(2) 1.0000 Uiso
H401 H 0.0496 -0.4687 0.3755 0.069(2) 1.0000 Uiso
H411 H 0.1949 -0.4772 0.4723 0.069(2) 1.0000 Uiso
H421 H 0.2192 -0.3359 0.5749 0.069(2) 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 . Fe1 C2 87.82(9) yes
C1 . Fe1 C3 86.53(10) yes
C2 . Fe1 C3 86.67(11) yes
C1 . Fe1 N7 178.83(10) yes
C2 . Fe1 N7 92.52(10) yes
C3 . Fe1 N7 92.37(11) yes
C1 . Fe1 N9 92.45(9) yes
C2 . Fe1 N9 90.96(9) yes
C3 . Fe1 N9 177.45(10) yes
N7 . Fe1 N9 88.66(10) yes
C1 . Fe1 N11 90.13(9) yes
C2 . Fe1 N11 176.97(10) yes
C3 . Fe1 N11 95.44(11) yes
N7 . Fe1 N11 89.57(10) yes
N9 . Fe1 N11 86.89(10) yes
N1 2_555 Fe2 N2 90.33(8) yes
N1 2_555 Fe2 N13 85.68(8) yes
N2 . Fe2 N13 91.65(9) yes
N1 2_555 Fe2 N15 90.65(8) yes
N2 . Fe2 N15 178.38(9) yes
N13 . Fe2 N15 89.71(9) yes
N1 2_555 Fe2 N17 177.95(8) yes
N2 . Fe2 N17 87.73(8) yes
N13 . Fe2 N17 95.05(8) yes
N15 . Fe2 N17 91.27(9) yes
N1 2_555 Fe2 N19 90.09(8) yes
N2 . Fe2 N19 86.76(9) yes
N13 . Fe2 N19 175.47(8) yes
N15 . Fe2 N19 91.94(9) yes
N17 . Fe2 N19 89.13(8) yes
C4 . Fe3 C5 88.26(12) yes
C4 . Fe3 C6 88.00(12) yes
C5 . Fe3 C6 87.21(12) yes
C4 . Fe3 N21 92.16(10) yes
C5 . Fe3 N21 91.79(10) yes
C6 . Fe3 N21 178.98(11) yes
C4 . Fe3 N23 179.78(10) yes
C5 . Fe3 N23 91.74(10) yes
C6 . Fe3 N23 91.77(10) yes
N21 . Fe3 N23 88.06(9) yes
C4 . Fe3 N25 91.60(11) yes
C5 . Fe3 N25 179.18(10) yes
C6 . Fe3 N25 91.98(11) yes
N21 . Fe3 N25 89.02(9) yes
N23 . Fe3 N25 88.39(10) yes
Fe1 . C1 N1 177.9(2) yes
Fe1 . C2 N2 178.4(2) yes
Fe1 . C3 N3 177.4(3) yes
Fe3 . C4 N4 178.7(3) yes
Fe3 . C5 N5 178.4(3) yes
Fe3 . C6 N6 179.0(3) yes
C8 . C7 N7 109.7(4) yes
C8 . C7 H71 125.4 no
N7 . C7 H71 124.9 no
C7 . C8 C9 105.0(3) yes
C7 . C8 H81 127.3 no
C9 . C8 H81 127.7 no
C8 . C9 N8 109.8(4) yes
C8 . C9 H91 125.7 no
N8 . C9 H91 124.6 no
C11 . C10 N9 109.3(3) yes
C11 . C10 H101 125.3 no
N9 . C10 H101 125.4 no
C10 . C11 C12 105.2(3) yes
C10 . C11 H111 127.3 no
C12 . C11 H111 127.4 no
C11 . C12 N10 108.7(3) yes
C11 . C12 H121 125.9 no
N10 . C12 H121 125.4 no
C14 . C13 N11 110.6(3) yes
C14 . C13 H131 124.7 no
N11 . C13 H131 124.7 no
C13 . C14 C15 105.0(3) yes
C13 . C14 H141 127.5 no
C15 . C14 H141 127.5 no
C14 . C15 N12 108.7(3) yes
C14 . C15 H151 125.7 no
N12 . C15 H151 125.6 no
C17 . C16 N13 109.2(3) yes
C17 . C16 H161 125.4 no
N13 . C16 H161 125.4 no
C16 . C17 N14 107.6(3) yes
C16 . C17 H171 126.2 no
N14 . C17 H171 126.2 no
N14 . C18 H181 109.5 no
N14 . C18 H182 109.3 no
H181 . C18 H182 109.4 no
N14 . C18 H183 109.6 no
H181 . C18 H183 109.6 no
H182 . C18 H183 109.4 no
C20 . C19 N13 126.8(2) yes
C20 . C19 N14 123.7(2) yes
N13 . C19 N14 109.5(2) yes
C19 . C20 C21 118.8(2) yes
C19 . C20 O1 121.0(3) yes
C21 . C20 O1 120.2(3) yes
C20 . C21 N15 126.5(2) yes
C20 . C21 N16 123.4(2) yes
N15 . C21 N16 110.1(2) yes
N16 . C22 H221 109.6 no
N16 . C22 H222 109.6 no
H221 . C22 H222 109.9 no
N16 . C22 H223 109.3 no
H221 . C22 H223 109.3 no
H222 . C22 H223 109.2 no
C24 . C23 N16 107.0(3) yes
C24 . C23 H231 126.6 no
N16 . C23 H231 126.4 no
C23 . C24 N15 108.9(3) yes
C23 . C24 H241 125.6 no
N15 . C24 H241 125.5 no
C26 . C25 N17 109.0(3) yes
C26 . C25 H251 125.5 no
N17 . C25 H251 125.5 no
C25 . C26 N18 107.1(3) yes
C25 . C26 H261 126.5 no
N18 . C26 H261 126.4 no
N18 . C27 H271 109.5 no
N18 . C27 H272 109.6 no
H271 . C27 H272 109.5 no
N18 . C27 H273 109.5 no
H271 . C27 H273 109.4 no
H272 . C27 H273 109.3 no
C29 . C28 N17 126.2(2) yes
C29 . C28 N18 123.6(2) yes
N17 . C28 N18 110.1(2) yes
C28 . C29 C30 116.9(2) yes
C28 . C29 O2 122.1(3) yes
C30 . C29 O2 121.0(3) yes
C29 . C30 N19 125.8(2) yes
C29 . C30 N20 124.0(2) yes
N19 . C30 N20 110.2(2) yes
N20 . C31 H311 109.8 no
N20 . C31 H312 109.5 no
H311 . C31 H312 109.5 no
N20 . C31 H313 109.4 no
H311 . C31 H313 109.5 no
H312 . C31 H313 109.1 no
C33 . C32 N20 107.4(2) yes
C33 . C32 H321 126.3 no
N20 . C32 H321 126.4 no
C32 . C33 N19 108.7(3) yes
C32 . C33 H331 125.6 no
N19 . C33 H331 125.7 no
C35 . C34 N21 110.3(3) yes
C35 . C34 H341 124.9 no
N21 . C34 H341 124.7 no
C34 . C35 C36 105.0(3) yes
C34 . C35 H351 127.6 no
C36 . C35 H351 127.4 no
C35 . C36 N22 108.6(3) yes
C35 . C36 H361 125.6 no
N22 . C36 H361 125.8 no
C38 . C37 N23 109.8(3) yes
C38 . C37 H371 125.0 no
N23 . C37 H371 125.2 no
C37 . C38 C39 105.1(3) yes
C37 . C38 H381 127.5 no
C39 . C38 H381 127.4 no
C38 . C39 N24 108.7(3) yes
C38 . C39 H391 125.7 no
N24 . C39 H391 125.6 no
C41 . C40 N25 110.4(3) yes
C41 . C40 H401 124.8 no
N25 . C40 H401 124.8 no
C40 . C41 C42 105.1(3) yes
C40 . C41 H411 127.4 no
C42 . C41 H411 127.4 no
C41 . C42 N26 108.1(3) yes
C41 . C42 H421 125.9 no
N26 . C42 H421 126.0 no
Fe2 2_555 N1 C1 176.27(19) yes
Fe2 . N2 C2 171.8(2) yes
C7 . N7 Fe1 133.4(3) yes
C7 . N7 N8 107.3(3) yes
Fe1 . N7 N8 119.2(2) yes
N7 . N8 C9 108.2(4) yes
N7 . N8 B1 119.3(2) yes
C9 . N8 B1 132.3(3) yes
C10 . N9 Fe1 132.44(19) yes
C10 . N9 N10 107.2(2) yes
Fe1 . N9 N10 119.86(18) yes
N9 . N10 C12 109.6(3) yes
N9 . N10 B1 118.4(2) yes
C12 . N10 B1 131.4(3) yes
C13 . N11 Fe1 133.6(2) yes
C13 . N11 N12 106.7(2) yes
Fe1 . N11 N12 119.57(17) yes
N11 . N12 C15 109.1(3) yes
N11 . N12 B1 118.6(2) yes
C15 . N12 B1 131.8(3) yes
C16 . N13 C19 106.3(2) yes
C16 . N13 Fe2 125.64(18) yes
C19 . N13 Fe2 125.57(17) yes
C18 . N14 C19 129.0(3) yes
C18 . N14 C17 123.6(3) yes
C19 . N14 C17 107.4(2) yes
C24 . N15 C21 106.3(2) yes
C24 . N15 Fe2 125.76(19) yes
C21 . N15 Fe2 127.51(18) yes
C22 . N16 C21 128.5(3) yes
C22 . N16 C23 123.8(3) yes
C21 . N16 C23 107.7(2) yes
C25 . N17 C28 106.6(2) yes
C25 . N17 Fe2 127.34(18) yes
C28 . N17 Fe2 124.97(17) yes
C27 . N18 C28 127.9(3) yes
C27 . N18 C26 124.8(3) yes
C28 . N18 C26 107.3(2) yes
C33 . N19 C30 106.7(2) yes
C33 . N19 Fe2 127.10(17) yes
C30 . N19 Fe2 125.77(17) yes
C31 . N20 C30 128.0(3) yes
C31 . N20 C32 124.7(3) yes
C30 . N20 C32 107.1(2) yes
C34 . N21 Fe3 133.63(19) yes
C34 . N21 N22 106.8(2) yes
Fe3 . N21 N22 119.52(16) yes
N21 . N22 C36 109.2(2) yes
N21 . N22 B2 118.4(2) yes
C36 . N22 B2 132.3(2) yes
C37 . N23 Fe3 133.7(2) yes
C37 . N23 N24 107.4(2) yes
Fe3 . N23 N24 118.84(18) yes
N23 . N24 C39 109.0(2) yes
N23 . N24 B2 119.3(2) yes
C39 . N24 B2 131.7(2) yes
C40 . N25 Fe3 133.7(2) yes
C40 . N25 N26 106.9(2) yes
Fe3 . N25 N26 119.40(17) yes
N25 . N26 C42 109.4(3) yes
N25 . N26 B2 118.6(2) yes
C42 . N26 B2 131.9(3) yes
N10 . B1 N8 107.1(2) yes
N10 . B1 N12 106.1(3) yes
N8 . B1 N12 107.5(3) yes
N10 . B1 H1 108.3 no
N8 . B1 H1 115.0 no
N12 . B1 H1 112.4 no
N22 . B2 N24 106.6(2) yes
N22 . B2 N26 107.6(2) yes
N24 . B2 N26 107.2(2) yes
N22 . B2 H2 111.8 no
N24 . B2 H2 111.9 no
N26 . B2 H2 111.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C1 . 1.901(2) yes
Fe1 C2 . 1.905(2) yes
Fe1 C3 . 1.909(3) yes
Fe1 N7 . 1.972(2) yes
Fe1 N9 . 1.966(2) yes
Fe1 N11 . 1.982(2) yes
Fe2 N1 2_555 1.9188(19) yes
Fe2 N2 . 1.924(2) yes
Fe2 N13 . 1.9864(19) yes
Fe2 N15 . 1.961(2) yes
Fe2 N17 . 1.9638(19) yes
Fe2 N19 . 1.971(2) yes
Fe3 C4 . 1.926(3) yes
Fe3 C5 . 1.920(3) yes
Fe3 C6 . 1.923(3) yes
Fe3 N21 . 1.975(2) yes
Fe3 N23 . 1.979(2) yes
Fe3 N25 . 1.970(2) yes
C1 N1 . 1.148(3) yes
C2 N2 . 1.149(3) yes
C3 N3 . 1.142(4) yes
C4 N4 . 1.146(4) yes
C5 N5 . 1.144(4) yes
C6 N6 . 1.150(4) yes
C7 C8 . 1.392(5) yes
C7 N7 . 1.337(4) yes
C7 H71 . 0.962 no
C8 C9 . 1.353(8) yes
C8 H81 . 0.954 no
C9 N8 . 1.350(4) yes
C9 H91 . 0.955 no
C10 C11 . 1.390(4) yes
C10 N9 . 1.338(4) yes
C10 H101 . 0.950 no
C11 C12 . 1.378(6) yes
C11 H111 . 0.949 no
C12 N10 . 1.328(5) yes
C12 H121 . 0.951 no
C13 C14 . 1.371(5) yes
C13 N11 . 1.333(3) yes
C13 H131 . 0.951 no
C14 C15 . 1.376(6) yes
C14 H141 . 0.951 no
C15 N12 . 1.338(4) yes
C15 H151 . 0.951 no
C16 C17 . 1.370(4) yes
C16 N13 . 1.361(3) yes
C16 H161 . 0.950 no
C17 N14 . 1.344(5) yes
C17 H171 . 0.950 no
C18 N14 . 1.465(4) yes
C18 H181 . 0.949 no
C18 H182 . 0.952 no
C18 H183 . 0.949 no
C19 C20 . 1.448(4) yes
C19 N13 . 1.349(3) yes
C19 N14 . 1.374(3) yes
C20 C21 . 1.457(4) yes
C20 O1 . 1.225(4) yes
C21 N15 . 1.340(3) yes
C21 N16 . 1.360(3) yes
C22 N16 . 1.473(4) yes
C22 H221 . 0.948 no
C22 H222 . 0.948 no
C22 H223 . 0.955 no
C23 C24 . 1.377(4) yes
C23 N16 . 1.347(5) yes
C23 H231 . 0.949 no
C24 N15 . 1.364(4) yes
C24 H241 . 0.951 no
C25 C26 . 1.368(4) yes
C25 N17 . 1.365(3) yes
C25 H251 . 0.951 no
C26 N18 . 1.358(5) yes
C26 H261 . 0.950 no
C27 N18 . 1.477(4) yes
C27 H271 . 0.950 no
C27 H272 . 0.951 no
C27 H273 . 0.951 no
C28 C29 . 1.460(4) yes
C28 N17 . 1.335(3) yes
C28 N18 . 1.362(3) yes
C29 C30 . 1.465(4) yes
C29 O2 . 1.219(3) yes
C30 N19 . 1.335(3) yes
C30 N20 . 1.363(3) yes
C31 N20 . 1.465(4) yes
C31 H311 . 0.947 no
C31 H312 . 0.952 no
C31 H313 . 0.952 no
C32 C33 . 1.367(4) yes
C32 N20 . 1.361(4) yes
C32 H321 . 0.950 no
C33 N19 . 1.369(3) yes
C33 H331 . 0.951 no
C34 C35 . 1.389(4) yes
C34 N21 . 1.333(3) yes
C34 H341 . 0.950 no
C35 C36 . 1.371(5) yes
C35 H351 . 0.950 no
C36 N22 . 1.349(4) yes
C36 H361 . 0.949 no
C37 C38 . 1.397(4) yes
C37 N23 . 1.335(4) yes
C37 H371 . 0.949 no
C38 C39 . 1.369(5) yes
C38 H381 . 0.950 no
C39 N24 . 1.355(4) yes
C39 H391 . 0.950 no
C40 C41 . 1.374(5) yes
C40 N25 . 1.335(4) yes
C40 H401 . 0.949 no
C41 C42 . 1.394(6) yes
C41 H411 . 0.949 no
C42 N26 . 1.338(4) yes
C42 H421 . 0.949 no
N7 N8 . 1.358(4) yes
N8 B1 . 1.533(6) yes
N9 N10 . 1.358(3) yes
N10 B1 . 1.551(5) yes
N11 N12 . 1.360(3) yes
N12 B1 . 1.529(4) yes
N21 N22 . 1.361(3) yes
N22 B2 . 1.537(4) yes
N23 N24 . 1.356(3) yes
N24 B2 . 1.534(4) yes
N25 N26 . 1.365(3) yes
N26 B2 . 1.527(4) yes
B1 H1 . 1.116 no
B2 H2 . 1.080 no
C50 O50 . 1.513(11) yes
C60 O60 . 1.456(18) yes
