#------------------------------------------------------------------------------
#$Date: 2019-11-26 02:36:06 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/24/4132427.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_4132427
loop_
_publ_author_name
'Pichon, Céline'
'Suaud, Nicolas'
'Duhayon, Carine'
'Guihéry, Nathalie'
'Sutter, Jean-Pascal'
_publ_section_title
;
 Cyano-Bridged Fe(II)-Cr(III) Single-Chain Magnet Based on Pentagonal
 Bipyramid Units: On the Added Value of Aligned Axial Anisotropy.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7698
_journal_page_last               7704
_journal_paper_doi               10.1021/jacs.8b03891
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C72 H68 Cr2 Fe2 N28 O8, 2(F6 P), 2(H2 O) [+ solvent] '
_chemical_formula_sum            'C72 H72 Cr2 F12 Fe2 N28 O10 P2'
_chemical_formula_weight         1995.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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     other
_cell_angle_alpha                105.937(2)
_cell_angle_beta                 90.656(3)
_cell_angle_gamma                111.646(2)
_cell_formula_units_Z            2
_cell_length_a                   16.3144(13)
_cell_length_b                   17.0403(13)
_cell_length_c                   18.0957(14)
_cell_measurement_reflns_used    9329
_cell_measurement_temperature    100
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4460.3(6)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.149
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79772
_diffrn_reflns_theta_full        25.728
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_min         1.180
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         1.88
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.0008796
_refine_ls_shift/su_mean         0.0000365
_refine_ls_structure_factor_coef F
_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: 
 1.38 0.874 0.924 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1072
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0657
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                9365
_reflns_number_total             16962
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0589
_oxford_refine_ls_scale          0.1582(3)
_oxford_reflns_number_all        16885
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja8b03891_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4132427
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
_atom_site_refinement_flags_posn
Cr1 Cr 0.72944(6) 0.66824(6) 0.30712(5) 0.0150 1.0000 Uani .
Cr2 Cr 0.75091(7) 1.17106(6) 0.80912(6) 0.0201 1.0000 Uani .
Fe1 Fe 0.77397(6) 0.91887(5) 0.57084(5) 0.0207 1.0000 Uani .
Fe2 Fe 0.75097(6) 1.44162(6) 1.04098(5) 0.0239 1.0000 Uani .
C1 C 0.7365(4) 0.7514(4) 0.4170(4) 0.0195 1.0000 Uani .
C2 C 0.7414(4) 0.5905(4) 0.1991(4) 0.0195 1.0000 Uani .
C3 C 0.9005(4) 0.6526(4) 0.3918(3) 0.0212 1.0000 Uani .
C4 C 0.9856(4) 0.6748(5) 0.4243(4) 0.0299 1.0000 Uani .
C5 C 1.0534(5) 0.7475(5) 0.4129(4) 0.0328 1.0000 Uani .
C6 C 1.0343(4) 0.7961(4) 0.3714(4) 0.0263 1.0000 Uani .
C7 C 0.9462(4) 0.7699(4) 0.3402(3) 0.0180 1.0000 Uani .
C8 C 0.9145(4) 0.8156(4) 0.2959(3) 0.0206 1.0000 Uani .
C9 C 0.9787(4) 0.8911(4) 0.2728(4) 0.0238 1.0000 Uani .
C10 C 0.7065(4) 0.7813(4) 0.2274(3) 0.0182 1.0000 Uani .
C11 C 0.6016(4) 0.5252(4) 0.3487(3) 0.0204 1.0000 Uani .
C12 C 0.8201(4) 0.5802(4) 0.4000(4) 0.0242 1.0000 Uani .
C13 C 0.8245(5) 0.5212(5) 0.4469(5) 0.0433 1.0000 Uani .
C14 C 0.6542(4) 0.8099(4) 0.1798(3) 0.0225 1.0000 Uani .
C15 C 0.6916(5) 0.8514(4) 0.1249(4) 0.0306 1.0000 Uani .
C16 C 0.6395(5) 0.8712(4) 0.0785(4) 0.0332 1.0000 Uani .
C17 C 0.5509(5) 0.8534(5) 0.0874(4) 0.0344 1.0000 Uani .
C18 C 0.5127(5) 0.8120(5) 0.1418(4) 0.0347 1.0000 Uani .
C19 C 0.5649(4) 0.7898(4) 0.1865(4) 0.0272 1.0000 Uani .
C20 C 0.5102(4) 0.4691(4) 0.3602(3) 0.0202 1.0000 Uani .
C21 C 0.4364(4) 0.4657(4) 0.3201(4) 0.0304 1.0000 Uani .
C22 C 0.3524(5) 0.4194(5) 0.3344(4) 0.0369 1.0000 Uani .
C23 C 0.3407(5) 0.3756(4) 0.3884(4) 0.0323 1.0000 Uani .
C24 C 0.4139(4) 0.3770(4) 0.4293(4) 0.0281 1.0000 Uani .
C25 C 0.4977(4) 0.4236(4) 0.4139(4) 0.0249 1.0000 Uani .
C26 C 0.5907(4) 0.9066(4) 0.5078(4) 0.0273 1.0000 Uani .
C27 C 0.4998(5) 0.8894(5) 0.5019(4) 0.0375 1.0000 Uani .
C28 C 0.4525(5) 0.8531(5) 0.5560(5) 0.0397 1.0000 Uani .
C29 C 0.4923(5) 0.8331(4) 0.6117(4) 0.0340 1.0000 Uani .
C30 C 0.5823(4) 0.8517(4) 0.6141(4) 0.0284 1.0000 Uani .
C31 C 0.6353(4) 0.8357(4) 0.6708(4) 0.0238 1.0000 Uani .
C32 C 0.5964(5) 0.8027(4) 0.7363(4) 0.0312 1.0000 Uani .
C33 C 0.8624(5) 0.8790(5) 0.6932(5) 0.0382 1.0000 Uani .
C34 C 0.8833(5) 1.0127(4) 0.4679(4) 0.0261 1.0000 Uani .
C35 C 0.6526(5) 0.9469(4) 0.4559(4) 0.0301 1.0000 Uani .
C36 C 0.6206(5) 0.9596(5) 0.3838(4) 0.0395 1.0000 Uani .
C37 C 0.7768(4) 1.0837(4) 0.7157(4) 0.0211 1.0000 Uani .
C38 C 0.7406(4) 1.2657(4) 0.9043(4) 0.0230 1.0000 Uani .
C39 C 0.9143(4) 1.1723(4) 0.9107(4) 0.0263 1.0000 Uani .
C40 C 1.0004(4) 1.1895(5) 0.9411(4) 0.0321 1.0000 Uani .
C41 C 1.0710(5) 1.2554(5) 0.9212(4) 0.0366 1.0000 Uani .
C42 C 1.0526(5) 1.3014(4) 0.8765(4) 0.0316 1.0000 Uani .
C43 C 0.9650(4) 1.2806(4) 0.8486(4) 0.0269 1.0000 Uani .
C44 C 0.9366(5) 1.3239(4) 0.7992(4) 0.0296 1.0000 Uani .
C45 C 1.0023(5) 1.4024(4) 0.7806(4) 0.0334 1.0000 Uani .
C46 C 0.7295(5) 1.2729(4) 0.7124(4) 0.0267 1.0000 Uani .
C47 C 0.6183(4) 1.0358(4) 0.8491(3) 0.0194 1.0000 Uani .
C48 C 0.8329(4) 1.1056(4) 0.9244(4) 0.0279 1.0000 Uani .
C49 C 0.8352(5) 1.0557(5) 0.9815(5) 0.0482 1.0000 Uani .
C50 C 0.6755(5) 1.2966(4) 0.6627(4) 0.0268 1.0000 Uani .
C51 C 0.7079(5) 1.3334(5) 0.6040(5) 0.0428 1.0000 Uani .
C52 C 0.6533(6) 1.3547(6) 0.5611(5) 0.0536 1.0000 Uani .
C53 C 0.5686(6) 1.3432(6) 0.5773(5) 0.0481 1.0000 Uani .
C54 C 0.5356(6) 1.3067(5) 0.6347(5) 0.0464 1.0000 Uani .
C55 C 0.5885(5) 1.2814(5) 0.6759(5) 0.0394 1.0000 Uani .
C56 C 0.5255(4) 0.9756(4) 0.8495(3) 0.0227 1.0000 Uani .
C57 C 0.4606(5) 0.9627(4) 0.7925(4) 0.0331 1.0000 Uani .
C58 C 0.3718(5) 0.9097(5) 0.7927(5) 0.0434 1.0000 Uani .
C59 C 0.3495(5) 0.8698(5) 0.8503(5) 0.0447 1.0000 Uani .
C60 C 0.4137(5) 0.8819(5) 0.9074(5) 0.0430 1.0000 Uani .
C61 C 0.5020(5) 0.9335(4) 0.9061(4) 0.0321 1.0000 Uani .
C62 C 0.6004(6) 1.4429(5) 0.9358(4) 0.0387 1.0000 Uani .
C63 C 0.5151(7) 1.4278(5) 0.9064(5) 0.0528 1.0000 Uani .
C64 C 0.4455(7) 1.3879(5) 0.9420(5) 0.0531 1.0000 Uani .
C65 C 0.4576(5) 1.3610(5) 1.0051(5) 0.0446 1.0000 Uani .
C66 C 0.5464(5) 1.3772(4) 1.0319(4) 0.0343 1.0000 Uani .
C67 C 0.5714(4) 1.3511(4) 1.0970(4) 0.0267 1.0000 Uani .
C68 C 0.5057(5) 1.3115(5) 1.1461(5) 0.0436 1.0000 Uani .
C69 C 0.7833(5) 1.3779(4) 1.1691(4) 0.0269 1.0000 Uani .
C70 C 0.9047(6) 1.5343(5) 0.9633(5) 0.0437 1.0000 Uani .
C71 C 0.6828(7) 1.4876(5) 0.9048(4) 0.0479 1.0000 Uani .
C72 C 0.6780(8) 1.5094(6) 0.8299(5) 0.0739 1.0000 Uani .
N1 N 0.7475(4) 0.7997(3) 0.4781(3) 0.0264 1.0000 Uani .
N2 N 0.7508(3) 0.5517(3) 0.1390(3) 0.0221 1.0000 Uani .
N3 N 0.8809(3) 0.6997(3) 0.3507(3) 0.0194 1.0000 Uani .
N4 N 0.8289(3) 0.7840(3) 0.2798(3) 0.0191 1.0000 Uani .
N5 N 0.7933(3) 0.8232(3) 0.2382(3) 0.0210 1.0000 Uani .
N6 N 0.6676(3) 0.5116(3) 0.3760(3) 0.0210 1.0000 Uani .
N7 N 0.7474(3) 0.5763(3) 0.3672(3) 0.0184 1.0000 Uani .
N8 N 0.6298(3) 0.8873(3) 0.5620(3) 0.0242 1.0000 Uani .
N9 N 0.7169(3) 0.8548(3) 0.6594(3) 0.0230 1.0000 Uani .
N10 N 0.7761(4) 0.8486(4) 0.7082(3) 0.0322 1.0000 Uani .
N11 N 0.9248(5) 0.8800(6) 0.7422(4) 0.0642 1.0000 Uani .
N12 N 0.9505(4) 1.0519(4) 0.4339(3) 0.0319 1.0000 Uani .
N13 N 0.8009(4) 1.0027(4) 0.4397(3) 0.0287 1.0000 Uani .
N14 N 0.7342(4) 0.9658(3) 0.4790(3) 0.0255 1.0000 Uani .
N15 N 0.7893(3) 1.0364(3) 0.6634(3) 0.0233 1.0000 Uani .
N16 N 0.7404(4) 1.3234(4) 0.9543(3) 0.0291 1.0000 Uani .
N17 N 0.8978(3) 1.2162(3) 0.8652(3) 0.0235 1.0000 Uani .
N18 N 0.8522(4) 1.2871(3) 0.7752(3) 0.0253 1.0000 Uani .
N19 N 0.8165(4) 1.3211(3) 0.7279(3) 0.0269 1.0000 Uani .
N20 N 0.6811(3) 1.0340(3) 0.8933(3) 0.0252 1.0000 Uani .
N21 N 0.7617(4) 1.0962(3) 0.8844(3) 0.0245 1.0000 Uani .
N22 N 0.6143(4) 1.4182(3) 0.9975(3) 0.0299 1.0000 Uani .
N23 N 0.6546(4) 1.3677(3) 1.1082(3) 0.0231 1.0000 Uani .
N24 N 0.6925(3) 1.3521(3) 1.1659(3) 0.0264 1.0000 Uani .
N25 N 0.8229(4) 1.3659(4) 1.2278(4) 0.0422 1.0000 Uani .
N26 N 0.9833(6) 1.5689(5) 0.9410(5) 0.0683 1.0000 Uani .
N27 N 0.8354(5) 1.5372(4) 0.9218(4) 0.0510 1.0000 Uani .
N28 N 0.7529(5) 1.5002(4) 0.9445(3) 0.0379 1.0000 Uani .
O1 O 0.6634(3) 0.7174(2) 0.2547(2) 0.0181 1.0000 Uani .
O2 O 0.6094(3) 0.5839(2) 0.3135(2) 0.0194 1.0000 Uani .
O3 O 0.8798(3) 0.9012(3) 0.6334(3) 0.0295 1.0000 Uani .
O4 O 0.8925(3) 0.9856(3) 0.5240(3) 0.0264 1.0000 Uani .
O5 O 0.6891(3) 1.2085(3) 0.7391(3) 0.0271 1.0000 Uani .
O6 O 0.6310(3) 1.0867(3) 0.8057(2) 0.0203 1.0000 Uani .
O7 O 0.8250(3) 1.4104(3) 1.1216(3) 0.0276 1.0000 Uani .
O8 O 0.8902(3) 1.5027(3) 1.0182(3) 0.0372 1.0000 Uani .
P1 P 0.84020(18) 1.24807(18) 0.38187(15) 0.0630 1.0000 Uani .
P2 P 0.80242(14) 0.78140(14) 0.89819(13) 0.0448 1.0000 Uani .
F1 F 0.8520(4) 1.3097(4) 0.4653(3) 0.0807 1.0000 Uani .
F2 F 0.7537(5) 1.2630(4) 0.3614(5) 0.1088 1.0000 Uani .
F3 F 0.9031(6) 1.3346(5) 0.3590(5) 0.1348 1.0000 Uani .
F4 F 0.8351(4) 1.1964(6) 0.2928(4) 0.1186 1.0000 Uani .
F5 F 0.9244(4) 1.2290(5) 0.4004(3) 0.0930 1.0000 Uani .
F6 F 0.7810(5) 1.1610(5) 0.3945(7) 0.1437 1.0000 Uani .
F7 F 0.7721(6) 0.8498(5) 0.8749(4) 0.1090 1.0000 Uani .
F8 F 0.9024(4) 0.8428(4) 0.8956(3) 0.0821 1.0000 Uani .
F9 F 0.7942(5) 0.7329(3) 0.8076(3) 0.0846 1.0000 Uani .
F10 F 0.8383(4) 0.7115(4) 0.9145(3) 0.0778 1.0000 Uani .
F11 F 0.7059(5) 0.7160(6) 0.8960(6) 0.1341 1.0000 Uani .
F12 F 0.8171(5) 0.8330(5) 0.9872(3) 0.0840 1.0000 Uani .
O9 O 0.3584(3) 0.6680(3) 0.6876(3) 0.0302 1.0000 Uani .
O10 O 0.8644(4) 1.0187(4) 0.2764(3) 0.0619 1.0000 Uani .
H41 H 0.9972 0.6421 0.4533 0.0380 1.0000 Uiso R
H51 H 1.1112 0.7622 0.4330 0.0370 1.0000 Uiso R
H61 H 1.0789 0.8460 0.3645 0.0329 1.0000 Uiso R
H91 H 0.9506 0.9011 0.2318 0.0350 1.0000 Uiso R
H92 H 0.9993 0.9434 0.3159 0.0349 1.0000 Uiso R
H93 H 1.0280 0.8763 0.2559 0.0348 1.0000 Uiso R
H131 H 0.7660 0.4813 0.4497 0.0640 1.0000 Uiso R
H132 H 0.8523 0.5572 0.4985 0.0640 1.0000 Uiso R
H133 H 0.8593 0.4883 0.4231 0.0641 1.0000 Uiso R
H151 H 0.7519 0.8653 0.1192 0.0381 1.0000 Uiso R
H161 H 0.6640 0.8973 0.0411 0.0400 1.0000 Uiso R
H171 H 0.5174 0.8696 0.0571 0.0419 1.0000 Uiso R
H181 H 0.4532 0.7991 0.1474 0.0409 1.0000 Uiso R
H191 H 0.5396 0.7606 0.2218 0.0321 1.0000 Uiso R
H211 H 0.4439 0.4962 0.2835 0.0369 1.0000 Uiso R
H221 H 0.3031 0.4172 0.3067 0.0451 1.0000 Uiso R
H231 H 0.2833 0.3450 0.3977 0.0369 1.0000 Uiso R
H241 H 0.4067 0.3469 0.4658 0.0350 1.0000 Uiso R
H251 H 0.5466 0.4238 0.4406 0.0311 1.0000 Uiso R
H271 H 0.4719 0.9020 0.4640 0.0466 1.0000 Uiso R
H281 H 0.3924 0.8414 0.5545 0.0469 1.0000 Uiso R
H291 H 0.4600 0.8085 0.6479 0.0417 1.0000 Uiso R
H323 H 0.6116 0.7545 0.7394 0.0471 1.0000 Uiso R
H322 H 0.6181 0.8495 0.7842 0.0472 1.0000 Uiso R
H321 H 0.5332 0.7827 0.7274 0.0468 1.0000 Uiso R
H361 H 0.6480 1.0203 0.3863 0.0591 1.0000 Uiso R
H362 H 0.5571 0.9421 0.3782 0.0590 1.0000 Uiso R
H363 H 0.6371 0.9253 0.3396 0.0592 1.0000 Uiso R
H401 H 1.0117 1.1595 0.9730 0.0392 1.0000 Uiso R
H411 H 1.1293 1.2673 0.9387 0.0451 1.0000 Uiso R
H421 H 1.0983 1.3459 0.8644 0.0380 1.0000 Uiso R
H451 H 0.9779 1.4118 0.7367 0.0511 1.0000 Uiso R
H452 H 1.0158 1.4541 0.8248 0.0511 1.0000 Uiso R
H453 H 1.0557 1.3928 0.7695 0.0511 1.0000 Uiso R
H491 H 0.7758 1.0204 0.9878 0.0712 1.0000 Uiso R
H492 H 0.8659 1.0967 1.0306 0.0710 1.0000 Uiso R
H493 H 0.8668 1.0186 0.9622 0.0711 1.0000 Uiso R
H511 H 0.7661 1.3439 0.5950 0.0511 1.0000 Uiso R
H521 H 0.6738 1.3763 0.5201 0.0649 1.0000 Uiso R
H531 H 0.5337 1.3613 0.5497 0.0610 1.0000 Uiso R
H541 H 0.4786 1.2995 0.6461 0.0560 1.0000 Uiso R
H551 H 0.5656 1.2542 0.7128 0.0448 1.0000 Uiso R
H571 H 0.4761 0.9903 0.7542 0.0390 1.0000 Uiso R
H581 H 0.3282 0.9004 0.7540 0.0521 1.0000 Uiso R
H591 H 0.2902 0.8341 0.8506 0.0562 1.0000 Uiso R
H601 H 0.3979 0.8549 0.9464 0.0508 1.0000 Uiso R
H611 H 0.5457 0.9405 0.9439 0.0398 1.0000 Uiso R
H631 H 0.5056 1.4452 0.8636 0.0579 1.0000 Uiso R
H641 H 0.3883 1.3778 0.9232 0.0661 1.0000 Uiso R
H651 H 0.4101 1.3327 1.0293 0.0537 1.0000 Uiso R
H681 H 0.5244 1.2728 1.1662 0.0661 1.0000 Uiso R
H682 H 0.5006 1.3569 1.1881 0.0662 1.0000 Uiso R
H683 H 0.4491 1.2780 1.1151 0.0662 1.0000 Uiso R
H721 H 0.7344 1.5220 0.8104 0.1180 1.0000 Uiso R
H722 H 0.6625 1.5602 0.8383 0.1179 1.0000 Uiso R
H723 H 0.6336 1.4593 0.7930 0.1179 1.0000 Uiso R
H121 H 1.0014 1.0500 0.4443 0.0396 1.0000 Uiso R
H101 H 0.7621 0.8358 0.7507 0.0387 1.0000 Uiso R
H26 H 0.7914 1.3357 1.2563 0.0503 1.0000 Uiso R
H122 H 0.9414 1.0727 0.3975 0.0397 1.0000 Uiso R
H24 H 0.6631 1.3293 1.1990 0.0337 1.0000 Uiso R
H13 H 0.7917 1.0212 0.4017 0.0366 1.0000 Uiso R
H262 H 0.9875 1.5875 0.9009 0.0803 1.0000 Uiso R
H261 H 1.0269 1.5583 0.9568 0.0803 1.0000 Uiso R
H25 H 0.8802 1.3810 1.2333 0.0504 1.0000 Uiso R
H112 H 0.9136 0.8784 0.7886 0.0735 1.0000 Uiso R
H111 H 0.9794 0.9127 0.7411 0.0733 1.0000 Uiso R
H27 H 0.8408 1.5437 0.8763 0.0634 1.0000 Uiso R
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'
Cr 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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 . Cr1 C2 172.1(2) yes
C1 . Cr1 N3 82.6(2) yes
C2 . Cr1 N3 89.7(2) yes
C1 . Cr1 N4 88.2(2) yes
C2 . Cr1 N4 87.1(2) yes
N3 . Cr1 N4 65.66(19) yes
C1 . Cr1 N7 86.1(2) yes
C2 . Cr1 N7 92.2(2) yes
N3 . Cr1 N7 65.11(17) yes
N4 . Cr1 N7 130.77(19) yes
C1 . Cr1 O1 95.1(2) yes
C2 . Cr1 O1 89.6(2) yes
N3 . Cr1 O1 138.40(17) yes
N4 . Cr1 O1 72.77(18) yes
N7 . Cr1 O1 156.45(17) yes
C1 . Cr1 O2 92.3(2) yes
C2 . Cr1 O2 94.54(19) yes
N3 . Cr1 O2 137.55(18) yes
N4 . Cr1 O2 156.64(19) yes
N7 . Cr1 O2 72.53(18) yes
O1 . Cr1 O2 83.93(17) yes
C37 . Cr2 C38 173.5(2) yes
C37 . Cr2 N17 88.1(2) yes
C38 . Cr2 N17 85.9(2) yes
C37 . Cr2 N18 88.9(2) yes
C38 . Cr2 N18 86.5(2) yes
N17 . Cr2 N18 65.79(19) yes
C37 . Cr2 N21 90.9(2) yes
C38 . Cr2 N21 89.0(2) yes
N17 . Cr2 N21 67.58(19) yes
N18 . Cr2 N21 133.4(2) yes
C37 . Cr2 O5 91.7(2) yes
C38 . Cr2 O5 90.9(2) yes
N17 . Cr2 O5 136.13(18) yes
N18 . Cr2 O5 70.34(19) yes
N21 . Cr2 O5 156.22(19) yes
C37 . Cr2 O6 92.3(2) yes
C38 . Cr2 O6 93.9(2) yes
N17 . Cr2 O6 141.93(19) yes
N18 . Cr2 O6 152.27(19) yes
N21 . Cr2 O6 74.35(19) yes
O5 . Cr2 O6 81.93(18) yes
N1 . Fe1 N8 88.3(2) yes
N1 . Fe1 N9 96.80(19) yes
N8 . Fe1 N9 70.6(2) yes
N1 . Fe1 N14 83.9(2) yes
N8 . Fe1 N14 70.0(2) yes
N9 . Fe1 N14 140.5(2) yes
N1 . Fe1 N15 175.4(2) yes
N8 . Fe1 N15 87.13(19) yes
N9 . Fe1 N15 81.70(19) yes
N14 . Fe1 N15 94.5(2) yes
N1 . Fe1 O3 93.1(2) yes
N8 . Fe1 O3 141.49(19) yes
N9 . Fe1 O3 71.07(18) yes
N14 . Fe1 O3 148.40(18) yes
N15 . Fe1 O3 90.55(19) yes
N1 . Fe1 O4 90.12(18) yes
N8 . Fe1 O4 141.73(19) yes
N9 . Fe1 O4 147.39(19) yes
N14 . Fe1 O4 71.80(19) yes
N15 . Fe1 O4 93.47(17) yes
O3 . Fe1 O4 76.77(17) yes
N2 1_566 Fe2 N16 172.2(2) yes
N2 1_566 Fe2 N22 89.44(19) yes
N16 . Fe2 N22 88.9(2) yes
N2 1_566 Fe2 N23 79.37(18) yes
N16 . Fe2 N23 92.94(19) yes
N22 . Fe2 N23 70.3(2) yes
N2 1_566 Fe2 N28 99.8(2) yes
N16 . Fe2 N28 86.7(2) yes
N22 . Fe2 N28 69.7(2) yes
N23 . Fe2 N28 140.0(2) yes
N2 1_566 Fe2 O7 87.19(18) yes
N16 . Fe2 O7 89.5(2) yes
N22 . Fe2 O7 142.2(2) yes
N23 . Fe2 O7 72.10(19) yes
N28 . Fe2 O7 147.8(2) yes
N2 1_566 Fe2 O8 98.18(17) yes
N16 . Fe2 O8 87.92(19) yes
N22 . Fe2 O8 140.4(2) yes
N23 . Fe2 O8 149.4(2) yes
N28 . Fe2 O8 70.6(2) yes
O7 . Fe2 O8 77.31(18) yes
Cr1 . C1 N1 174.7(5) yes
Cr1 . C2 N2 176.4(5) yes
C4 . C3 C12 126.2(6) yes
C4 . C3 N3 122.0(6) yes
C12 . C3 N3 111.7(5) yes
C3 . C4 C5 118.4(6) yes
C3 . C4 H41 120.5 no
C5 . C4 H41 121.1 no
C4 . C5 C6 120.1(6) yes
C4 . C5 H51 119.5 no
C6 . C5 H51 120.4 no
C5 . C6 C7 118.4(6) yes
C5 . C6 H61 120.9 no
C7 . C6 H61 120.7 no
C6 . C7 C8 125.2(5) yes
C6 . C7 N3 121.8(6) yes
C8 . C7 N3 113.0(5) yes
C7 . C8 C9 120.7(5) yes
C7 . C8 N4 113.7(5) yes
C9 . C8 N4 125.6(6) yes
C8 . C9 H91 110.1 no
C8 . C9 H92 110.1 no
H91 . C9 H92 109.2 no
C8 . C9 H93 108.3 no
H91 . C9 H93 109.8 no
H92 . C9 H93 109.5 no
C14 . C10 N5 117.3(5) yes
C14 . C10 O1 117.8(5) yes
N5 . C10 O1 124.9(6) yes
C20 . C11 N6 116.9(5) yes
C20 . C11 O2 118.2(6) yes
N6 . C11 O2 124.9(6) yes
C3 . C12 C13 121.6(6) yes
C3 . C12 N7 113.9(6) yes
C13 . C12 N7 124.4(6) yes
C12 . C13 H131 110.5 no
C12 . C13 H132 108.9 no
H131 . C13 H132 108.9 no
C12 . C13 H133 108.9 no
H131 . C13 H133 110.0 no
H132 . C13 H133 109.7 no
C10 . C14 C15 121.6(6) yes
C10 . C14 C19 119.4(6) yes
C15 . C14 C19 118.8(6) yes
C14 . C15 C16 119.7(7) yes
C14 . C15 H151 120.2 no
C16 . C15 H151 120.1 no
C15 . C16 C17 121.0(6) yes
C15 . C16 H161 119.7 no
C17 . C16 H161 119.3 no
C16 . C17 C18 119.9(7) yes
C16 . C17 H171 119.8 no
C18 . C17 H171 120.4 no
C17 . C18 C19 118.8(7) yes
C17 . C18 H181 120.3 no
C19 . C18 H181 120.9 no
C18 . C19 C14 121.7(6) yes
C18 . C19 H191 119.4 no
C14 . C19 H191 118.9 no
C11 . C20 C21 120.6(6) yes
C11 . C20 C25 121.1(6) yes
C21 . C20 C25 118.2(6) yes
C20 . C21 C22 120.7(6) yes
C20 . C21 H211 119.1 no
C22 . C21 H211 120.1 no
C21 . C22 C23 120.7(7) yes
C21 . C22 H221 120.0 no
C23 . C22 H221 119.3 no
C22 . C23 C24 119.9(6) yes
C22 . C23 H231 119.5 no
C24 . C23 H231 120.5 no
C23 . C24 C25 118.6(6) yes
C23 . C24 H241 120.8 no
C25 . C24 H241 120.6 no
C24 . C25 C20 121.8(6) yes
C24 . C25 H251 118.7 no
C20 . C25 H251 119.5 no
C27 . C26 C35 124.5(7) yes
C27 . C26 N8 121.5(6) yes
C35 . C26 N8 114.0(6) yes
C26 . C27 C28 116.7(7) yes
C26 . C27 H271 122.1 no
C28 . C27 H271 121.2 no
C27 . C28 C29 122.0(7) yes
C27 . C28 H281 119.6 no
C29 . C28 H281 118.4 no
C28 . C29 C30 118.1(7) yes
C28 . C29 H291 121.6 no
C30 . C29 H291 120.3 no
C29 . C30 C31 125.0(6) yes
C29 . C30 N8 120.8(7) yes
C31 . C30 N8 114.2(6) yes
C30 . C31 C32 122.2(6) yes
C30 . C31 N9 113.6(6) yes
C32 . C31 N9 124.2(6) yes
C31 . C32 H323 110.6 no
C31 . C32 H322 110.0 no
H323 . C32 H322 109.4 no
C31 . C32 H321 108.9 no
H323 . C32 H321 108.8 no
H322 . C32 H321 109.1 no
N10 . C33 N11 118.2(7) yes
N10 . C33 O3 119.5(7) yes
N11 . C33 O3 122.3(7) yes
N12 . C34 N13 117.0(6) yes
N12 . C34 O4 122.8(7) yes
N13 . C34 O4 120.2(6) yes
C26 . C35 C36 122.6(7) yes
C26 . C35 N14 112.4(6) yes
C36 . C35 N14 125.0(6) yes
C35 . C36 H361 109.3 no
C35 . C36 H362 111.1 no
H361 . C36 H362 109.0 no
C35 . C36 H363 109.6 no
H361 . C36 H363 108.4 no
H362 . C36 H363 109.5 no
Cr2 . C37 N15 178.0(6) yes
Cr2 . C38 N16 173.8(5) yes
C40 . C39 C48 124.9(6) yes
C40 . C39 N17 122.3(6) yes
C48 . C39 N17 112.8(6) yes
C39 . C40 C41 117.2(7) yes
C39 . C40 H401 122.3 no
C41 . C40 H401 120.5 no
C40 . C41 C42 119.5(7) yes
C40 . C41 H411 119.8 no
C42 . C41 H411 120.7 no
C41 . C42 C43 119.8(6) yes
C41 . C42 H421 120.1 no
C43 . C42 H421 120.0 no
C42 . C43 C44 125.1(6) yes
C42 . C43 N17 121.0(7) yes
C44 . C43 N17 113.9(6) yes
C43 . C44 C45 120.9(6) yes
C43 . C44 N18 113.1(6) yes
C45 . C44 N18 126.0(7) yes
C44 . C45 H451 110.3 no
C44 . C45 H452 108.9 no
H451 . C45 H452 109.0 no
C44 . C45 H453 109.6 no
H451 . C45 H453 109.6 no
H452 . C45 H453 109.4 no
C50 . C46 N19 117.9(6) yes
C50 . C46 O5 117.8(6) yes
N19 . C46 O5 124.2(6) yes
C56 . C47 N20 117.8(6) yes
C56 . C47 O6 117.5(6) yes
N20 . C47 O6 124.7(5) yes
C39 . C48 C49 121.5(6) yes
C39 . C48 N21 113.5(6) yes
C49 . C48 N21 125.0(6) yes
C48 . C49 H491 110.4 no
C48 . C49 H492 110.0 no
H491 . C49 H492 109.6 no
C48 . C49 H493 108.5 no
H491 . C49 H493 109.9 no
H492 . C49 H493 108.5 no
C46 . C50 C51 123.5(6) yes
C46 . C50 C55 117.8(6) yes
C51 . C50 C55 118.7(7) yes
C50 . C51 C52 119.7(7) yes
C50 . C51 H511 119.2 no
C52 . C51 H511 121.1 no
C51 . C52 C53 121.0(7) yes
C51 . C52 H521 119.7 no
C53 . C52 H521 119.2 no
C52 . C53 C54 120.0(8) yes
C52 . C53 H531 119.9 no
C54 . C53 H531 120.1 no
C53 . C54 C55 119.5(8) yes
C53 . C54 H541 120.1 no
C55 . C54 H541 120.4 no
C54 . C55 C50 121.0(7) yes
C54 . C55 H551 119.7 no
C50 . C55 H551 119.2 no
C47 . C56 C57 118.9(6) yes
C47 . C56 C61 121.8(6) yes
C57 . C56 C61 119.3(6) yes
C56 . C57 C58 120.7(7) yes
C56 . C57 H571 119.6 no
C58 . C57 H571 119.7 no
C57 . C58 C59 119.2(7) yes
C57 . C58 H581 120.7 no
C59 . C58 H581 120.1 no
C58 . C59 C60 120.7(7) yes
C58 . C59 H591 119.4 no
C60 . C59 H591 119.9 no
C59 . C60 C61 119.8(8) yes
C59 . C60 H601 120.1 no
C61 . C60 H601 120.1 no
C60 . C61 C56 120.2(7) yes
C60 . C61 H611 119.9 no
C56 . C61 H611 119.9 no
C63 . C62 C71 125.0(8) yes
C63 . C62 N22 121.0(8) yes
C71 . C62 N22 114.1(7) yes
C62 . C63 C64 118.6(8) yes
C62 . C63 H631 120.8 no
C64 . C63 H631 120.5 no
C63 . C64 C65 121.8(8) yes
C63 . C64 H641 119.4 no
C65 . C64 H641 118.8 no
C64 . C65 C66 117.0(8) yes
C64 . C65 H651 122.3 no
C66 . C65 H651 120.7 no
C65 . C66 C67 124.4(7) yes
C65 . C66 N22 120.6(7) yes
C67 . C66 N22 115.0(6) yes
C66 . C67 C68 122.4(6) yes
C66 . C67 N23 113.8(6) yes
C68 . C67 N23 123.8(6) yes
C67 . C68 H681 109.7 no
C67 . C68 H682 110.2 no
H681 . C68 H682 109.5 no
C67 . C68 H683 108.8 no
H681 . C68 H683 109.5 no
H682 . C68 H683 109.2 no
N24 . C69 N25 115.5(6) yes
N24 . C69 O7 122.1(6) yes
N25 . C69 O7 122.4(7) yes
N26 . C70 N27 114.9(8) yes
N26 . C70 O8 125.5(9) yes
N27 . C70 O8 119.5(8) yes
C62 . C71 C72 120.6(9) yes
C62 . C71 N28 113.7(7) yes
C72 . C71 N28 125.7(9) yes
C71 . C72 H721 110.1 no
C71 . C72 H722 110.1 no
H721 . C72 H722 109.1 no
C71 . C72 H723 108.5 no
H721 . C72 H723 109.4 no
H722 . C72 H723 109.7 no
Fe1 . N1 C1 161.5(5) yes
Fe2 1_544 N2 C2 161.0(5) yes
Cr1 . N3 C3 120.8(4) yes
Cr1 . N3 C7 119.6(4) yes
C3 . N3 C7 119.3(5) yes
Cr1 . N4 C8 127.7(4) yes
Cr1 . N4 N5 114.6(4) yes
C8 . N4 N5 117.6(5) yes
N4 . N5 C10 108.1(5) yes
C11 . N6 N7 108.4(5) yes
Cr1 . N7 N6 114.4(4) yes
Cr1 . N7 C12 128.2(4) yes
N6 . N7 C12 117.0(5) yes
Fe1 . N8 C30 119.1(5) yes
Fe1 . N8 C26 120.1(4) yes
C30 . N8 C26 120.8(6) yes
Fe1 . N9 C31 122.3(4) yes
Fe1 . N9 N10 115.6(4) yes
C31 . N9 N10 121.5(6) yes
C33 . N10 N9 115.2(6) yes
C33 . N10 H101 121.8 no
N9 . N10 H101 122.0 no
C33 . N11 H112 119.2 no
C33 . N11 H111 118.0 no
H112 . N11 H111 112.4 no
C34 . N12 H121 118.8 no
C34 . N12 H122 119.5 no
H121 . N12 H122 121.3 no
C34 . N13 N14 114.8(5) yes
C34 . N13 H13 123.1 no
N14 . N13 H13 122.0 no
Fe1 . N14 N13 114.9(4) yes
Fe1 . N14 C35 122.6(4) yes
N13 . N14 C35 121.6(6) yes
Fe1 . N15 C37 162.0(5) yes
Fe2 . N16 C38 173.1(5) yes
Cr2 . N17 C43 121.4(5) yes
Cr2 . N17 C39 118.5(4) yes
C43 . N17 C39 120.0(6) yes
Cr2 . N18 C44 125.6(5) yes
Cr2 . N18 N19 115.2(4) yes
C44 . N18 N19 119.1(6) yes
N18 . N19 C46 107.4(5) yes
C47 . N20 N21 107.7(5) yes
Cr2 . N21 N20 114.9(4) yes
Cr2 . N21 C48 127.4(4) yes
N20 . N21 C48 117.6(5) yes
Fe2 . N22 C62 119.7(5) yes
Fe2 . N22 C66 119.3(5) yes
C62 . N22 C66 121.0(7) yes
Fe2 . N23 C67 121.5(5) yes
Fe2 . N23 N24 114.1(4) yes
C67 . N23 N24 124.0(6) yes
C69 . N24 N23 114.5(5) yes
C69 . N24 H24 122.4 no
N23 . N24 H24 123.1 no
C69 . N25 H26 120.3 no
C69 . N25 H25 120.2 no
H26 . N25 H25 118.9 no
C70 . N26 H262 119.9 no
C70 . N26 H261 119.3 no
H262 . N26 H261 118.0 no
C70 . N27 N28 115.1(6) yes
C70 . N27 H27 120.0 no
N28 . N27 H27 121.3 no
Fe2 . N28 N27 115.5(5) yes
Fe2 . N28 C71 122.2(6) yes
N27 . N28 C71 121.3(7) yes
Cr1 . O1 C10 119.3(4) yes
Cr1 . O2 C11 119.5(4) yes
Fe1 . O3 C33 117.0(5) yes
Fe1 . O4 C34 118.0(4) yes
Cr2 . O5 C46 122.8(4) yes
C47 . O6 Cr2 118.2(4) yes
Fe2 . O7 C69 116.4(4) yes
Fe2 . O8 C70 119.0(6) yes
F1 . P1 F2 90.2(4) yes
F1 . P1 F3 87.5(4) yes
F2 . P1 F3 91.6(5) yes
F1 . P1 F4 172.2(4) yes
F2 . P1 F4 89.2(4) yes
F3 . P1 F4 84.8(5) yes
F1 . P1 F5 91.6(3) yes
F2 . P1 F5 177.6(4) yes
F3 . P1 F5 90.1(5) yes
F4 . P1 F5 89.3(4) yes
F1 . P1 F6 98.6(5) yes
F2 . P1 F6 88.8(4) yes
F3 . P1 F6 173.9(6) yes
F4 . P1 F6 89.1(5) yes
F5 . P1 F6 89.4(4) yes
F7 . P2 F8 88.5(4) yes
F7 . P2 F9 87.3(3) yes
F8 . P2 F9 89.2(3) yes
F7 . P2 F10 174.4(4) yes
F8 . P2 F10 88.2(4) yes
F9 . P2 F10 88.2(3) yes
F7 . P2 F11 93.6(5) yes
F8 . P2 F11 175.7(5) yes
F9 . P2 F11 87.2(5) yes
F10 . P2 F11 89.4(4) yes
F7 . P2 F12 92.8(3) yes
F8 . P2 F12 87.0(3) yes
F9 . P2 F12 176.2(4) yes
F10 . P2 F12 91.6(3) yes
F11 . P2 F12 96.6(5) yes
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
Cr1 C1 . 2.074(6) yes
Cr1 C2 . 2.096(6) yes
Cr1 N3 . 2.400(5) yes
Cr1 N4 . 2.228(5) yes
Cr1 N7 . 2.234(5) yes
Cr1 O1 . 1.960(4) yes
Cr1 O2 . 1.983(4) yes
Cr2 C37 . 2.085(6) yes
Cr2 C38 . 2.067(6) yes
Cr2 N17 . 2.349(5) yes
Cr2 N18 . 2.301(5) yes
Cr2 N21 . 2.152(6) yes
Cr2 O5 . 1.979(5) yes
Cr2 O6 . 1.943(4) yes
Fe1 N1 . 2.143(5) yes
Fe1 N8 . 2.204(5) yes
Fe1 N9 . 2.206(5) yes
Fe1 N14 . 2.217(6) yes
Fe1 N15 . 2.159(5) yes
Fe1 O3 . 2.209(5) yes
Fe1 O4 . 2.167(4) yes
Fe2 N2 1_566 2.201(5) yes
Fe2 N16 . 2.133(6) yes
Fe2 N22 . 2.209(6) yes
Fe2 N23 . 2.228(5) yes
Fe2 N28 . 2.232(6) yes
Fe2 O7 . 2.175(5) yes
Fe2 O8 . 2.220(5) yes
C1 N1 . 1.148(7) yes
C2 N2 . 1.151(7) yes
C3 C4 . 1.375(9) yes
C3 C12 . 1.474(9) yes
C3 N3 . 1.347(8) yes
C4 C5 . 1.391(10) yes
C4 H41 . 0.925 no
C5 C6 . 1.368(10) yes
C5 H51 . 0.924 no
C6 C7 . 1.398(9) yes
C6 H61 . 0.934 no
C7 C8 . 1.467(9) yes
C7 N3 . 1.338(7) yes
C8 C9 . 1.495(8) yes
C8 N4 . 1.294(8) yes
C9 H91 . 0.954 no
C9 H92 . 0.952 no
C9 H93 . 0.958 no
C10 C14 . 1.493(9) yes
C10 N5 . 1.314(8) yes
C10 O1 . 1.289(7) yes
C11 C20 . 1.499(8) yes
C11 N6 . 1.301(8) yes
C11 O2 . 1.297(7) yes
C12 C13 . 1.503(10) yes
C12 N7 . 1.292(8) yes
C13 H131 . 0.958 no
C13 H132 . 0.961 no
C13 H133 . 0.964 no
C14 C15 . 1.394(9) yes
C14 C19 . 1.383(9) yes
C15 C16 . 1.376(10) yes
C15 H151 . 0.937 no
C16 C17 . 1.384(10) yes
C16 H161 . 0.925 no
C17 C18 . 1.388(10) yes
C17 H171 . 0.929 no
C18 C19 . 1.384(10) yes
C18 H181 . 0.927 no
C19 H191 . 0.924 no
C20 C21 . 1.373(9) yes
C20 C25 . 1.374(9) yes
C21 C22 . 1.374(9) yes
C21 H211 . 0.930 no
C22 C23 . 1.358(10) yes
C22 H221 . 0.927 no
C23 C24 . 1.387(10) yes
C23 H231 . 0.932 no
C24 C25 . 1.381(9) yes
C24 H241 . 0.926 no
C25 H251 . 0.926 no
C26 C27 . 1.398(10) yes
C26 C35 . 1.497(10) yes
C26 N8 . 1.340(9) yes
C27 C28 . 1.391(10) yes
C27 H271 . 0.932 no
C28 C29 . 1.376(11) yes
C28 H281 . 0.924 no
C29 C30 . 1.381(10) yes
C29 H291 . 0.935 no
C30 C31 . 1.477(10) yes
C30 N8 . 1.356(8) yes
C31 C32 . 1.497(9) yes
C31 N9 . 1.283(8) yes
C32 H323 . 0.955 no
C32 H322 . 0.958 no
C32 H321 . 0.956 no
C33 N10 . 1.369(9) yes
C33 N11 . 1.334(10) yes
C33 O3 . 1.243(9) yes
C34 N12 . 1.314(8) yes
C34 N13 . 1.366(9) yes
C34 O4 . 1.255(8) yes
C35 C36 . 1.498(10) yes
C35 N14 . 1.283(9) yes
C36 H361 . 0.952 no
C36 H362 . 0.962 no
C36 H363 . 0.959 no
C37 N15 . 1.138(7) yes
C38 N16 . 1.141(8) yes
C39 C40 . 1.396(10) yes
C39 C48 . 1.471(9) yes
C39 N17 . 1.339(9) yes
C40 C41 . 1.412(10) yes
C40 H401 . 0.927 no
C41 C42 . 1.369(11) yes
C41 H411 . 0.929 no
C42 C43 . 1.390(10) yes
C42 H421 . 0.925 no
C43 C44 . 1.472(10) yes
C43 N17 . 1.341(8) yes
C44 C45 . 1.499(9) yes
C44 N18 . 1.295(9) yes
C45 H451 . 0.962 no
C45 H452 . 0.965 no
C45 H453 . 0.957 no
C46 C50 . 1.481(10) yes
C46 N19 . 1.332(9) yes
C46 O5 . 1.279(8) yes
C47 C56 . 1.483(9) yes
C47 N20 . 1.307(8) yes
C47 O6 . 1.287(7) yes
C48 C49 . 1.515(10) yes
C48 N21 . 1.296(9) yes
C49 H491 . 0.961 no
C49 H492 . 0.959 no
C49 H493 . 0.957 no
C50 C51 . 1.390(10) yes
C50 C55 . 1.382(10) yes
C51 C52 . 1.379(12) yes
C51 H511 . 0.924 no
C52 C53 . 1.369(12) yes
C52 H521 . 0.930 no
C53 C54 . 1.370(11) yes
C53 H531 . 0.936 no
C54 C55 . 1.386(11) yes
C54 H541 . 0.926 no
C55 H551 . 0.921 no
C56 C57 . 1.383(9) yes
C56 C61 . 1.387(9) yes
C57 C58 . 1.397(10) yes
C57 H571 . 0.927 no
C58 C59 . 1.378(12) yes
C58 H581 . 0.931 no
C59 C60 . 1.379(11) yes
C59 H591 . 0.934 no
C60 C61 . 1.389(10) yes
C60 H601 . 0.933 no
C61 H611 . 0.934 no
C62 C63 . 1.389(12) yes
C62 C71 . 1.482(12) yes
C62 N22 . 1.341(9) yes
C63 C64 . 1.362(13) yes
C63 H631 . 0.932 no
C64 C65 . 1.379(12) yes
C64 H641 . 0.926 no
C65 C66 . 1.424(10) yes
C65 H651 . 0.934 no
C66 C67 . 1.471(10) yes
C66 N22 . 1.337(10) yes
C67 C68 . 1.487(10) yes
C67 N23 . 1.281(8) yes
C68 H681 . 0.968 no
C68 H682 . 0.953 no
C68 H683 . 0.958 no
C69 N24 . 1.376(9) yes
C69 N25 . 1.338(9) yes
C69 O7 . 1.227(8) yes
C70 N26 . 1.319(11) yes
C70 N27 . 1.372(11) yes
C70 O8 . 1.241(9) yes
C71 C72 . 1.509(11) yes
C71 N28 . 1.260(11) yes
C72 H721 . 0.960 no
C72 H722 . 0.962 no
C72 H723 . 0.959 no
N4 N5 . 1.379(7) yes
N6 N7 . 1.405(7) yes
N9 N10 . 1.353(8) yes
N10 H101 . 0.866 no
N11 H112 . 0.867 no
N11 H111 . 0.863 no
N12 H121 . 0.863 no
N12 H122 . 0.865 no
N13 N14 . 1.357(7) yes
N13 H13 . 0.864 no
N18 N19 . 1.385(8) yes
N20 N21 . 1.396(7) yes
N23 N24 . 1.343(7) yes
N24 H24 . 0.858 no
N25 H26 . 0.867 no
N25 H25 . 0.869 no
N26 H262 . 0.861 no
N26 H261 . 0.861 no
N27 N28 . 1.380(9) yes
N27 H27 . 0.863 no
P1 F1 . 1.546(6) yes
P1 F2 . 1.580(6) yes
P1 F3 . 1.620(7) yes
P1 F4 . 1.594(8) yes
P1 F5 . 1.576(6) yes
P1 F6 . 1.524(7) yes
P2 F7 . 1.571(6) yes
P2 F8 . 1.589(6) yes
P2 F9 . 1.599(6) yes
P2 F10 . 1.598(6) yes
P2 F11 . 1.550(7) yes
P2 F12 . 1.576(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 H61 N15 2_776 171 0.93 2.51 3.434(11) yes
C9 H92 O3 2_776 143 0.95 2.55 3.365(11) yes
C42 H421 N2 2_776 160 0.92 2.45 3.334(11) yes
N12 H121 O4 2_776 165 0.86 2.15 2.995(11) yes
N12 H122 O10 . 137 0.87 2.28 2.975(11) yes
N24 H24 O9 2_677 151 0.86 2.08 2.859(11) yes
N13 H13 O10 . 130 0.86 2.57 3.192(11) yes
N26 H261 O8 2_787 165 0.86 2.10 2.936(11) yes
N11 H111 O10 2_776 170 0.86 2.45 3.299(11) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.004 0.005 408 163 ' '
2 0.296 0.873 0.436 19 4 ' '
3 0.703 0.127 0.564 19 4 ' '
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-2 2 2 x
