#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003615.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_7003615
loop_
_publ_author_name
'Gass, Ian A.'
'Milios, Constantinos J.'
'Collins, Anna'
'White, Fraser J.'
'Budd, Laura'
'Parsons, Simon'
'Murrie, Mark'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Polymetallic clusters of iron(iii) with derivatised salicylaldoximes
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2043
_journal_page_last               2053
_journal_paper_doi               10.1039/b717534e
_journal_year                    2008
_chemical_compound_source        'Ian Gass, IAG2196'
_chemical_formula_moiety         'C64 H60 Fe4 N8 O16, C H4 O'
_chemical_formula_sum            'C65 H64 Fe4 N8 O17'
_chemical_formula_weight         1452.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-10-22
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 102.7650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4558(3)
_cell_length_b                   18.4743(5)
_cell_length_c                   26.9983(7)
_cell_measurement_reflns_used    7180
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     6545.5(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_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  0.068
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            97083
_diffrn_reflns_theta_full        28.068
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_min         1.573
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_recrystallization_method
;
Slow evaporation from MeOH.
;
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
95 electrons per cell of residual electron density were found,
which accounts of 4 molecules of MeOH (solvent) in the cell.
;
_refine_diff_density_max         2.33
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         19040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.000374
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.08P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2116
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2116
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                10934
_reflns_number_total             19572
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1546
_oxford_refine_ls_scale          0.056418(9)
_oxford_reflns_number_all        19040
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b717534e.txt
_cod_data_source_block           EB7168
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7003615
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.84816(6) 0.37917(4) 0.10477(3) 0.0281 1.0000 Uani . . . . . . .
O1 O 0.9683(3) 0.41945(18) 0.14874(12) 0.0313 1.0000 Uani . . . . . . .
Fe2 Fe 0.94585(6) 0.21416(4) 0.16430(3) 0.0268 1.0000 Uani . . . . . . .
C2 C 1.0006(4) 0.4842(3) 0.13539(17) 0.0320 1.0000 Uani . . . . . . .
Fe3 Fe 0.76642(6) 0.18506(4) 0.04720(3) 0.0285 1.0000 Uani . . . . . . .
C3 C 1.1042(5) 0.4935(3) 0.1366(2) 0.0405 1.0000 Uani . . . . . . .
Fe4 Fe 0.65926(6) 0.27075(4) 0.14183(3) 0.0292 1.0000 Uani . . . . . . .
C4 C 1.1399(5) 0.5573(4) 0.1216(2) 0.0498 1.0000 Uani . . . . . . .
C5 C 1.0738(6) 0.6140(4) 0.1055(2) 0.0533 1.0000 Uani . . . . . . .
C6 C 0.9739(5) 0.6075(3) 0.1061(2) 0.0483 1.0000 Uani . . . . . . .
C7 C 0.9342(4) 0.5429(3) 0.12067(19) 0.0354 1.0000 Uani . . . . . . .
C8 C 0.8263(5) 0.5404(3) 0.1243(2) 0.0402 1.0000 Uani . . . . . . .
N9 N 0.7805(4) 0.4788(2) 0.12200(16) 0.0349 1.0000 Uani . . . . . . .
O10 O 0.6802(3) 0.4846(2) 0.12675(17) 0.0489 1.0000 Uani . . . . . . .
C11 C 0.7705(5) 0.6090(3) 0.1324(3) 0.0652 1.0000 Uani . . . . . . .
O12 O 0.8636(3) 0.42009(19) 0.04194(13) 0.0338 1.0000 Uani . . . . . . .
C13 C 0.7902(5) 0.4571(3) 0.01124(18) 0.0357 1.0000 Uani . . . . . . .
C14 C 0.8164(5) 0.5201(3) -0.0117(2) 0.0437 1.0000 Uani . . . . . . .
C15 C 0.7437(6) 0.5616(4) -0.0420(2) 0.0562 1.0000 Uani . . . . . . .
C16 C 0.6427(6) 0.5415(4) -0.0519(2) 0.0561 1.0000 Uani . . . . . . .
C17 C 0.6137(5) 0.4797(3) -0.0315(2) 0.0471 1.0000 Uani . . . . . . .
C18 C 0.6859(4) 0.4352(3) 0.00003(19) 0.0348 1.0000 Uani . . . . . . .
C19 C 0.6549(4) 0.3660(3) 0.01899(18) 0.0298 1.0000 Uani . . . . . . .
N20 N 0.7154(3) 0.3367(2) 0.05724(15) 0.0301 1.0000 Uani . . . . . . .
O21 O 0.6854(3) 0.26710(18) 0.07011(13) 0.0295 1.0000 Uani . . . . . . .
C22 C 0.5571(4) 0.3295(3) -0.0060(2) 0.0403 1.0000 Uani . . . . . . .
O23 O 0.5866(3) 0.36136(19) 0.13568(15) 0.0360 1.0000 Uani . . . . . . .
C24 C 0.5071(5) 0.3696(3) 0.1585(2) 0.0379 1.0000 Uani . . . . . . .
C25 C 0.5039(5) 0.4317(3) 0.1869(3) 0.0532 1.0000 Uani . . . . . . .
C26 C 0.4238(6) 0.4432(4) 0.2107(3) 0.0701 1.0000 Uani . . . . . . .
C27 C 0.3460(6) 0.3924(4) 0.2056(3) 0.0664 1.0000 Uani . . . . . . .
C28 C 0.3493(5) 0.3314(4) 0.1776(3) 0.0558 1.0000 Uani . . . . . . .
C29 C 0.4289(4) 0.3176(3) 0.1531(2) 0.0412 1.0000 Uani . . . . . . .
C30 C 0.4260(5) 0.2508(4) 0.1227(2) 0.0468 1.0000 Uani . . . . . . .
N31 N 0.5088(4) 0.2284(3) 0.11043(17) 0.0369 1.0000 Uani . . . . . . .
H31 H 1.1492 0.4556 0.1475 0.0478 1.0000 Uiso R . . . . . .
O32 O 0.4936(3) 0.1661(3) 0.08092(19) 0.0602 1.0000 Uani . . . . . . .
C33 C 0.3272(5) 0.2086(5) 0.1070(4) 0.0881 1.0000 Uani . . . . . . .
O34 O 0.6426(3) 0.2461(2) 0.20803(14) 0.0353 1.0000 Uani . . . . . . .
C35 C 0.6106(4) 0.1814(3) 0.2205(2) 0.0349 1.0000 Uani . . . . . . .
C36 C 0.5409(4) 0.1796(4) 0.2521(2) 0.0421 1.0000 Uani . . . . . . .
C37 C 0.5050(5) 0.1147(4) 0.2657(2) 0.0485 1.0000 Uani . . . . . . .
C38 C 0.5364(5) 0.0503(4) 0.2488(2) 0.0507 1.0000 Uani . . . . . . .
C39 C 0.6047(5) 0.0508(3) 0.2181(2) 0.0421 1.0000 Uani . . . . . . .
C40 C 0.6441(4) 0.1156(3) 0.20347(19) 0.0335 1.0000 Uani . . . . . . .
C41 C 0.7227(4) 0.1122(3) 0.17305(19) 0.0314 1.0000 Uani . . . . . . .
H41 H 1.2089 0.5629 0.1224 0.0608 1.0000 Uiso R . . . . . .
N42 N 0.7365(3) 0.1701(2) 0.14829(15) 0.0290 1.0000 Uani . . . . . . .
O43 O 0.8179(3) 0.16581(19) 0.12337(13) 0.0294 1.0000 Uani . . . . . . .
C44 C 0.7835(5) 0.0461(3) 0.1708(2) 0.0425 1.0000 Uani . . . . . . .
O45 O 0.9442(3) 0.16458(19) 0.22671(13) 0.0333 1.0000 Uani . . . . . . .
C46 C 0.9702(4) 0.1952(3) 0.2721(2) 0.0346 1.0000 Uani . . . . . . .
C47 C 1.0283(5) 0.1554(4) 0.3121(2) 0.0489 1.0000 Uani . . . . . . .
C48 C 1.0641(6) 0.1864(4) 0.3592(2) 0.0594 1.0000 Uani . . . . . . .
C49 C 1.0421(6) 0.2570(4) 0.3683(2) 0.0584 1.0000 Uani . . . . . . .
C50 C 0.9807(5) 0.2960(4) 0.3306(2) 0.0480 1.0000 Uani . . . . . . .
C51 C 0.9430(5) 0.2666(3) 0.28203(19) 0.0375 1.0000 Uani . . . . . . .
C52 C 0.8731(4) 0.3088(3) 0.24326(19) 0.0325 1.0000 Uani . . . . . . .
N53 N 0.8664(3) 0.2939(2) 0.19601(15) 0.0285 1.0000 Uani . . . . . . .
O54 O 0.7898(3) 0.33094(18) 0.16132(12) 0.0290 1.0000 Uani . . . . . . .
C55 C 0.8071(6) 0.3672(3) 0.2568(2) 0.0571 1.0000 Uani . . . . . . .
O56 O 1.0317(3) 0.1496(2) 0.13645(13) 0.0359 1.0000 Uani . . . . . . .
C57 C 1.1096(4) 0.1141(3) 0.1665(2) 0.0371 1.0000 Uani . . . . . . .
C58 C 1.1343(5) 0.0448(3) 0.1531(2) 0.0449 1.0000 Uani . . . . . . .
C59 C 1.2102(5) 0.0061(4) 0.1827(3) 0.0510 1.0000 Uani . . . . . . .
C60 C 1.2636(5) 0.0327(3) 0.2285(3) 0.0507 1.0000 Uani . . . . . . .
C61 C 1.2433(4) 0.1011(4) 0.2419(2) 0.0467 1.0000 Uani . . . . . . .
C62 C 1.1681(4) 0.1455(3) 0.2115(2) 0.0355 1.0000 Uani . . . . . . .
C63 C 1.1614(4) 0.2225(3) 0.2258(2) 0.0355 1.0000 Uani . . . . . . .
N64 N 1.0896(3) 0.2627(2) 0.19939(16) 0.0332 1.0000 Uani . . . . . . .
O65 O 1.0982(3) 0.3357(2) 0.21340(14) 0.0395 1.0000 Uani . . . . . . .
C66 C 1.2398(5) 0.2521(4) 0.2702(2) 0.0476 1.0000 Uani . . . . . . .
O67 O 0.6458(3) 0.1273(2) 0.03911(14) 0.0380 1.0000 Uani . . . . . . .
C68 C 0.6163(5) 0.0864(3) -0.0034(2) 0.0383 1.0000 Uani . . . . . . .
C69 C 0.5149(5) 0.0866(3) -0.0285(2) 0.0469 1.0000 Uani . . . . . . .
C70 C 0.4821(6) 0.0476(4) -0.0726(3) 0.0571 1.0000 Uani . . . . . . .
C71 C 0.5500(6) 0.0078(4) -0.0924(3) 0.0605 1.0000 Uani . . . . . . .
C72 C 0.6499(6) 0.0048(3) -0.0671(2) 0.0536 1.0000 Uani . . . . . . .
C73 C 0.6866(5) 0.0427(3) -0.0213(2) 0.0407 1.0000 Uani . . . . . . .
C74 C 0.7937(5) 0.0330(3) 0.0057(2) 0.0387 1.0000 Uani . . . . . . .
N75 N 0.8372(4) 0.0838(3) 0.03603(16) 0.0356 1.0000 Uani . . . . . . .
O76 O 0.9368(3) 0.0662(2) 0.05932(16) 0.0488 1.0000 Uani . . . . . . .
C77 C 0.8497(6) -0.0368(4) 0.0001(3) 0.0696 1.0000 Uani . . . . . . .
O78 O 0.7585(3) 0.2099(2) -0.02216(13) 0.0342 1.0000 Uani . . . . . . .
C79 C 0.8364(4) 0.2027(3) -0.0449(2) 0.0339 1.0000 Uani . . . . . . .
C80 C 0.8168(5) 0.1761(3) -0.0951(2) 0.0420 1.0000 Uani . . . . . . .
C81 C 0.8943(5) 0.1671(3) -0.1206(2) 0.0458 1.0000 Uani . . . . . . .
C82 C 0.9937(5) 0.1835(4) -0.0976(2) 0.0468 1.0000 Uani . . . . . . .
C83 C 1.0154(5) 0.2120(3) -0.0488(2) 0.0415 1.0000 Uani . . . . . . .
C84 C 0.9378(4) 0.2224(3) -0.02230(18) 0.0330 1.0000 Uani . . . . . . .
C85 C 0.9625(4) 0.2575(3) 0.02813(19) 0.0298 1.0000 Uani . . . . . . .
N86 N 0.9022(3) 0.2467(2) 0.05875(15) 0.0295 1.0000 Uani . . . . . . .
O87 O 0.9275(3) 0.28550(18) 0.10459(12) 0.0275 1.0000 Uani . . . . . . .
C88 C 1.0543(4) 0.3050(3) 0.0435(2) 0.0406 1.0000 Uani . . . . . . .
H51 H 1.0993 0.6564 0.0945 0.0599 1.0000 Uiso R . . . . . .
H61 H 0.9304 0.6460 0.0966 0.0549 1.0000 Uiso R . . . . . .
H101 H 0.6500 0.4450 0.1296 0.0577 1.0000 Uiso R . . . . . .
H111 H 0.8174 0.6478 0.1423 0.0961 1.0000 Uiso R . . . . . .
H112 H 0.7340 0.6014 0.1590 0.0961 1.0000 Uiso R . . . . . .
H113 H 0.7206 0.6238 0.1008 0.0957 1.0000 Uiso R . . . . . .
H141 H 0.8845 0.5333 -0.0059 0.0509 1.0000 Uiso R . . . . . .
H151 H 0.7625 0.6037 -0.0564 0.0650 1.0000 Uiso R . . . . . .
H161 H 0.5937 0.5698 -0.0724 0.0632 1.0000 Uiso R . . . . . .
H171 H 0.5455 0.4669 -0.0387 0.0518 1.0000 Uiso R . . . . . .
H221 H 0.5281 0.3530 -0.0376 0.0569 1.0000 Uiso R . . . . . .
H222 H 0.5675 0.2799 -0.0121 0.0573 1.0000 Uiso R . . . . . .
H223 H 0.5085 0.3331 0.0157 0.0571 1.0000 Uiso R . . . . . .
H251 H 0.5565 0.4649 0.1902 0.0657 1.0000 Uiso R . . . . . .
H261 H 0.4218 0.4856 0.2295 0.0878 1.0000 Uiso R . . . . . .
H271 H 0.2916 0.4009 0.2213 0.0828 1.0000 Uiso R . . . . . .
H281 H 0.2978 0.2973 0.1750 0.0691 1.0000 Uiso R . . . . . .
H321 H 0.5424 0.1536 0.0675 0.0729 1.0000 Uiso R . . . . . .
H331 H 0.3297 0.1653 0.1266 0.1337 1.0000 Uiso R . . . . . .
H332 H 0.3172 0.1966 0.0715 0.1340 1.0000 Uiso R . . . . . .
H333 H 0.2728 0.2380 0.1116 0.1340 1.0000 Uiso R . . . . . .
H361 H 0.5195 0.2230 0.2634 0.0507 1.0000 Uiso R . . . . . .
H371 H 0.4597 0.1150 0.2864 0.0581 1.0000 Uiso R . . . . . .
H381 H 0.5129 0.0065 0.2582 0.0598 1.0000 Uiso R . . . . . .
H391 H 0.6261 0.0078 0.2068 0.0508 1.0000 Uiso R . . . . . .
H441 H 0.8246 0.0340 0.2036 0.0672 1.0000 Uiso R . . . . . .
H442 H 0.8246 0.0508 0.1470 0.0674 1.0000 Uiso R . . . . . .
H443 H 0.7377 0.0063 0.1603 0.0672 1.0000 Uiso R . . . . . .
H471 H 1.0449 0.1073 0.3067 0.0589 1.0000 Uiso R . . . . . .
H481 H 1.1052 0.1587 0.3848 0.0700 1.0000 Uiso R . . . . . .
H491 H 1.0686 0.2778 0.3994 0.0722 1.0000 Uiso R . . . . . .
H501 H 0.9637 0.3434 0.3374 0.0589 1.0000 Uiso R . . . . . .
H551 H 0.8351 0.3872 0.2895 0.0870 1.0000 Uiso R . . . . . .
H552 H 0.7961 0.4056 0.2320 0.0871 1.0000 Uiso R . . . . . .
H553 H 0.7408 0.3470 0.2580 0.0873 1.0000 Uiso R . . . . . .
H581 H 1.0989 0.0256 0.1230 0.0518 1.0000 Uiso R . . . . . .
H591 H 1.2266 -0.0387 0.1722 0.0599 1.0000 Uiso R . . . . . .
H601 H 1.3112 0.0045 0.2499 0.0579 1.0000 Uiso R . . . . . .
H611 H 1.2795 0.1195 0.2727 0.0529 1.0000 Uiso R . . . . . .
H651 H 1.0570 0.3623 0.1928 0.0447 1.0000 Uiso R . . . . . .
H661 H 1.3080 0.2448 0.2653 0.0679 1.0000 Uiso R . . . . . .
H662 H 1.2260 0.3027 0.2740 0.0683 1.0000 Uiso R . . . . . .
H663 H 1.2308 0.2270 0.3008 0.0680 1.0000 Uiso R . . . . . .
H691 H 0.4680 0.1125 -0.0152 0.0537 1.0000 Uiso R . . . . . .
H701 H 0.4139 0.0486 -0.0889 0.0640 1.0000 Uiso R . . . . . .
H711 H 0.5280 -0.0171 -0.1230 0.0668 1.0000 Uiso R . . . . . .
H721 H 0.6954 -0.0228 -0.0806 0.0630 1.0000 Uiso R . . . . . .
H761 H 0.9667 0.0927 0.0839 0.0541 1.0000 Uiso R . . . . . .
H771 H 0.8874 -0.0288 -0.0261 0.0980 1.0000 Uiso R . . . . . .
H772 H 0.8949 -0.0478 0.0314 0.0982 1.0000 Uiso R . . . . . .
H773 H 0.8010 -0.0750 -0.0090 0.0979 1.0000 Uiso R . . . . . .
H801 H 0.7499 0.1648 -0.1112 0.0467 1.0000 Uiso R . . . . . .
H811 H 0.8785 0.1492 -0.1535 0.0551 1.0000 Uiso R . . . . . .
H821 H 1.0452 0.1752 -0.1154 0.0588 1.0000 Uiso R . . . . . .
H831 H 1.0824 0.2237 -0.0336 0.0502 1.0000 Uiso R . . . . . .
H881 H 1.0945 0.2884 0.0748 0.0622 1.0000 Uiso R . . . . . .
H882 H 1.0929 0.3051 0.0182 0.0620 1.0000 Uiso R . . . . . .
H883 H 1.0305 0.3528 0.0481 0.0621 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'
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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Fe1 . N9 . 82.78(16) yes
O1 . Fe1 . O12 . 98.79(15) yes
N9 . Fe1 . O12 . 89.31(16) yes
O1 . Fe1 . N20 . 178.93(17) yes
N9 . Fe1 . N20 . 96.17(17) yes
O12 . Fe1 . N20 . 81.41(15) yes
O1 . Fe1 . O54 . 96.61(14) yes
N9 . Fe1 . O54 . 87.76(15) yes
O12 . Fe1 . O54 . 163.84(15) yes
N20 . Fe1 . O54 . 83.11(14) yes
O1 . Fe1 . O87 . 87.75(14) yes
N9 . Fe1 . O87 . 167.61(15) yes
O12 . Fe1 . O87 . 100.05(15) yes
N20 . Fe1 . O87 . 93.26(15) yes
O54 . Fe1 . O87 . 85.41(13) yes
Fe1 . O1 . C2 . 116.9(3) yes
O43 . Fe2 . O45 . 95.43(15) yes
O43 . Fe2 . N53 . 94.77(15) yes
O45 . Fe2 . N53 . 82.66(15) yes
O43 . Fe2 . O56 . 91.39(15) yes
O45 . Fe2 . O56 . 99.86(16) yes
N53 . Fe2 . O56 . 173.10(16) yes
O43 . Fe2 . N64 . 172.67(15) yes
O45 . Fe2 . N64 . 89.77(16) yes
N53 . Fe2 . N64 . 91.00(17) yes
O56 . Fe2 . N64 . 82.61(16) yes
O43 . Fe2 . O87 . 85.11(13) yes
O45 . Fe2 . O87 . 166.12(15) yes
N53 . Fe2 . O87 . 83.47(14) yes
O56 . Fe2 . O87 . 93.99(15) yes
N64 . Fe2 . O87 . 91.08(15) yes
O1 . C2 . C3 . 118.8(5) yes
O1 . C2 . C7 . 122.5(5) yes
C3 . C2 . C7 . 118.7(5) yes
O21 . Fe3 . O43 . 84.82(14) yes
O21 . Fe3 . O67 . 87.29(15) yes
O43 . Fe3 . O67 . 96.19(15) yes
O21 . Fe3 . N75 . 166.20(15) yes
O43 . Fe3 . N75 . 85.86(15) yes
O67 . Fe3 . N75 . 83.63(17) yes
O21 . Fe3 . O78 . 101.59(15) yes
O43 . Fe3 . O78 . 163.57(15) yes
O67 . Fe3 . O78 . 99.19(16) yes
N75 . Fe3 . O78 . 90.13(16) yes
O21 . Fe3 . N86 . 93.30(15) yes
O43 . Fe3 . N86 . 81.72(14) yes
O67 . Fe3 . N86 . 177.77(17) yes
N75 . Fe3 . N86 . 95.40(17) yes
O78 . Fe3 . N86 . 82.80(15) yes
C2 . C3 . C4 . 120.9(6) yes
C2 . C3 . H31 . 119.4 no
C4 . C3 . H31 . 119.7 no
O21 . Fe4 . O23 . 97.89(15) yes
O21 . Fe4 . N31 . 87.64(16) yes
O23 . Fe4 . N31 . 82.36(17) yes
O21 . Fe4 . O34 . 164.00(15) yes
O23 . Fe4 . O34 . 97.25(16) yes
N31 . Fe4 . O34 . 89.28(17) yes
O21 . Fe4 . N42 . 82.23(15) yes
O23 . Fe4 . N42 . 178.92(16) yes
N31 . Fe4 . N42 . 96.57(17) yes
O34 . Fe4 . N42 . 82.53(16) yes
O21 . Fe4 . O54 . 86.78(13) yes
O23 . Fe4 . O54 . 86.60(15) yes
N31 . Fe4 . O54 . 166.83(16) yes
O34 . Fe4 . O54 . 99.26(15) yes
N42 . Fe4 . O54 . 94.47(15) yes
C3 . C4 . C5 . 120.1(6) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.1(6) yes
C4 . C5 . H51 . 118.8 no
C6 . C5 . H51 . 121.1 no
C5 . C6 . C7 . 121.4(6) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 118.6 no
C2 . C7 . C6 . 118.6(5) yes
C2 . C7 . C8 . 122.1(5) yes
C6 . C7 . C8 . 119.1(6) yes
C7 . C8 . N9 . 119.4(5) yes
C7 . C8 . C11 . 120.7(5) yes
N9 . C8 . C11 . 119.9(6) yes
Fe1 . N9 . C8 . 123.0(4) yes
Fe1 . N9 . O10 . 123.6(3) yes
C8 . N9 . O10 . 113.0(5) yes
N9 . O10 . H101 . 115.9 no
C8 . C11 . H111 . 110.5 no
C8 . C11 . H112 . 109.8 no
H111 . C11 . H112 . 108.4 no
C8 . C11 . H113 . 111.4 no
H111 . C11 . H113 . 108.0 no
H112 . C11 . H113 . 108.6 no
Fe1 . O12 . C13 . 123.1(3) yes
O12 . C13 . C14 . 118.6(5) yes
O12 . C13 . C18 . 123.2(5) yes
C14 . C13 . C18 . 118.3(5) yes
C13 . C14 . C15 . 121.0(6) yes
C13 . C14 . H141 . 118.8 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 120.8(6) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 120.4(6) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 119.2 no
C16 . C17 . C18 . 120.9(6) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 119.9 no
C13 . C18 . C17 . 118.6(5) yes
C13 . C18 . C19 . 120.9(5) yes
C17 . C18 . C19 . 120.5(5) yes
C18 . C19 . N20 . 117.9(5) yes
C18 . C19 . C22 . 121.4(5) yes
N20 . C19 . C22 . 120.7(5) yes
Fe1 . N20 . C19 . 129.4(3) yes
Fe1 . N20 . O21 . 116.0(3) yes
C19 . N20 . O21 . 114.6(4) yes
N20 . O21 . Fe4 . 108.7(3) yes
N20 . O21 . Fe3 . 113.6(3) yes
Fe4 . O21 . Fe3 . 121.79(17) yes
C19 . C22 . H221 . 110.0 no
C19 . C22 . H222 . 111.4 no
H221 . C22 . H222 . 109.4 no
C19 . C22 . H223 . 109.8 no
H221 . C22 . H223 . 108.0 no
H222 . C22 . H223 . 108.3 no
Fe4 . O23 . C24 . 119.7(3) yes
O23 . C24 . C25 . 117.9(5) yes
O23 . C24 . C29 . 121.6(5) yes
C25 . C24 . C29 . 120.5(6) yes
C24 . C25 . C26 . 120.3(7) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 120.6 no
C25 . C26 . C27 . 119.7(7) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 120.5 no
C26 . C27 . C28 . 119.8(7) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 120.9 no
C27 . C28 . C29 . 122.2(7) yes
C27 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 118.5 no
C24 . C29 . C28 . 117.4(6) yes
C24 . C29 . C30 . 123.6(5) yes
C28 . C29 . C30 . 119.0(6) yes
C29 . C30 . N31 . 119.3(5) yes
C29 . C30 . C33 . 119.8(6) yes
N31 . C30 . C33 . 120.9(6) yes
Fe4 . N31 . C30 . 124.5(4) yes
Fe4 . N31 . O32 . 122.1(4) yes
C30 . N31 . O32 . 112.6(5) yes
N31 . O32 . H321 . 116.2 no
C30 . C33 . H331 . 110.7 no
C30 . C33 . H332 . 108.5 no
H331 . C33 . H332 . 109.7 no
C30 . C33 . H333 . 109.1 no
H331 . C33 . H333 . 110.1 no
H332 . C33 . H333 . 108.7 no
Fe4 . O34 . C35 . 124.1(3) yes
O34 . C35 . C36 . 118.1(5) yes
O34 . C35 . C40 . 123.0(5) yes
C36 . C35 . C40 . 118.9(5) yes
C35 . C36 . C37 . 120.4(6) yes
C35 . C36 . H361 . 118.7 no
C37 . C36 . H361 . 120.9 no
C36 . C37 . C38 . 121.1(6) yes
C36 . C37 . H371 . 118.7 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 119.5(6) yes
C37 . C38 . H381 . 121.2 no
C39 . C38 . H381 . 119.3 no
C38 . C39 . C40 . 121.6(6) yes
C38 . C39 . H391 . 119.8 no
C40 . C39 . H391 . 118.6 no
C35 . C40 . C39 . 118.5(5) yes
C35 . C40 . C41 . 122.6(5) yes
C39 . C40 . C41 . 118.9(5) yes
C40 . C41 . N42 . 117.0(5) yes
C40 . C41 . C44 . 121.9(5) yes
N42 . C41 . C44 . 121.0(5) yes
Fe4 . N42 . C41 . 130.0(4) yes
Fe4 . N42 . O43 . 115.4(3) yes
C41 . N42 . O43 . 114.6(4) yes
N42 . O43 . Fe3 . 110.1(3) yes
N42 . O43 . Fe2 . 111.7(3) yes
Fe3 . O43 . Fe2 . 121.76(16) yes
C41 . C44 . H441 . 111.4 no
C41 . C44 . H442 . 111.5 no
H441 . C44 . H442 . 110.3 no
C41 . C44 . H443 . 108.6 no
H441 . C44 . H443 . 107.1 no
H442 . C44 . H443 . 107.7 no
Fe2 . O45 . C46 . 123.7(3) yes
O45 . C46 . C47 . 118.6(5) yes
O45 . C46 . C51 . 123.3(5) yes
C47 . C46 . C51 . 118.1(5) yes
C46 . C47 . C48 . 121.1(6) yes
C46 . C47 . H471 . 119.6 no
C48 . C47 . H471 . 119.3 no
C47 . C48 . C49 . 120.9(6) yes
C47 . C48 . H481 . 118.9 no
C49 . C48 . H481 . 120.2 no
C48 . C49 . C50 . 119.2(6) yes
C48 . C49 . H491 . 120.4 no
C50 . C49 . H491 . 120.4 no
C49 . C50 . C51 . 121.6(6) yes
C49 . C50 . H501 . 118.8 no
C51 . C50 . H501 . 119.5 no
C46 . C51 . C50 . 118.9(5) yes
C46 . C51 . C52 . 120.9(5) yes
C50 . C51 . C52 . 120.1(5) yes
C51 . C52 . N53 . 119.1(5) yes
C51 . C52 . C55 . 122.2(5) yes
N53 . C52 . C55 . 118.7(5) yes
Fe2 . N53 . C52 . 128.3(4) yes
Fe2 . N53 . O54 . 115.5(3) yes
C52 . N53 . O54 . 115.9(4) yes
N53 . O54 . Fe1 . 111.1(3) yes
N53 . O54 . Fe4 . 111.6(2) yes
Fe1 . O54 . Fe4 . 119.26(16) yes
C52 . C55 . H551 . 111.8 no
C52 . C55 . H552 . 111.8 no
H551 . C55 . H552 . 108.9 no
C52 . C55 . H553 . 109.3 no
H551 . C55 . H553 . 107.0 no
H552 . C55 . H553 . 107.8 no
Fe2 . O56 . C57 . 121.4(3) yes
O56 . C57 . C58 . 119.4(5) yes
O56 . C57 . C62 . 121.9(5) yes
C58 . C57 . C62 . 118.7(6) yes
C57 . C58 . C59 . 121.6(6) yes
C57 . C58 . H581 . 118.5 no
C59 . C58 . H581 . 119.8 no
C58 . C59 . C60 . 121.2(6) yes
C58 . C59 . H591 . 119.6 no
C60 . C59 . H591 . 119.1 no
C59 . C60 . C61 . 118.5(6) yes
C59 . C60 . H601 . 120.8 no
C61 . C60 . H601 . 120.8 no
C60 . C61 . C62 . 123.0(6) yes
C60 . C61 . H611 . 118.9 no
C62 . C61 . H611 . 118.2 no
C57 . C62 . C61 . 116.7(6) yes
C57 . C62 . C63 . 124.2(5) yes
C61 . C62 . C63 . 118.8(5) yes
C62 . C63 . N64 . 119.1(5) yes
C62 . C63 . C66 . 118.8(5) yes
N64 . C63 . C66 . 122.1(5) yes
Fe2 . N64 . C63 . 119.4(4) yes
Fe2 . N64 . O65 . 122.2(3) yes
C63 . N64 . O65 . 113.3(4) yes
N64 . O65 . H651 . 112.1 no
C63 . C66 . H661 . 111.0 no
C63 . C66 . H662 . 108.6 no
H661 . C66 . H662 . 111.2 no
C63 . C66 . H663 . 107.6 no
H661 . C66 . H663 . 110.3 no
H662 . C66 . H663 . 107.9 no
Fe3 . O67 . C68 . 119.2(3) yes
O67 . C68 . C69 . 119.0(6) yes
O67 . C68 . C73 . 121.1(5) yes
C69 . C68 . C73 . 119.9(5) yes
C68 . C69 . C70 . 121.0(7) yes
C68 . C69 . H691 . 119.6 no
C70 . C69 . H691 . 119.4 no
C69 . C70 . C71 . 120.3(7) yes
C69 . C70 . H701 . 119.6 no
C71 . C70 . H701 . 120.1 no
C70 . C71 . C72 . 119.6(6) yes
C70 . C71 . H711 . 120.0 no
C72 . C71 . H711 . 120.4 no
C71 . C72 . C73 . 122.2(7) yes
C71 . C72 . H721 . 119.1 no
C73 . C72 . H721 . 118.7 no
C72 . C73 . C68 . 117.0(6) yes
C72 . C73 . C74 . 119.3(6) yes
C68 . C73 . C74 . 123.7(5) yes
C73 . C74 . N75 . 118.8(5) yes
C73 . C74 . C77 . 120.3(5) yes
N75 . C74 . C77 . 120.9(6) yes
Fe3 . N75 . C74 . 124.5(4) yes
Fe3 . N75 . O76 . 123.6(3) yes
C74 . N75 . O76 . 112.0(5) yes
N75 . O76 . H761 . 117.6 no
C74 . C77 . H771 . 107.2 no
C74 . C77 . H772 . 109.0 no
H771 . C77 . H772 . 110.3 no
C74 . C77 . H773 . 108.9 no
H771 . C77 . H773 . 111.5 no
H772 . C77 . H773 . 109.7 no
Fe3 . O78 . C79 . 123.3(3) yes
O78 . C79 . C80 . 118.6(5) yes
O78 . C79 . C84 . 123.9(5) yes
C80 . C79 . C84 . 117.5(5) yes
C79 . C80 . C81 . 121.3(6) yes
C79 . C80 . H801 . 118.7 no
C81 . C80 . H801 . 120.0 no
C80 . C81 . C82 . 120.9(5) yes
C80 . C81 . H811 . 118.8 no
C82 . C81 . H811 . 120.3 no
C81 . C82 . C83 . 119.4(6) yes
C81 . C82 . H821 . 119.2 no
C83 . C82 . H821 . 121.5 no
C82 . C83 . C84 . 120.8(6) yes
C82 . C83 . H831 . 119.1 no
C84 . C83 . H831 . 120.1 no
C79 . C84 . C83 . 120.0(5) yes
C79 . C84 . C85 . 120.7(5) yes
C83 . C84 . C85 . 119.2(5) yes
C84 . C85 . N86 . 118.3(4) yes
C84 . C85 . C88 . 121.1(4) yes
N86 . C85 . C88 . 120.6(5) yes
Fe3 . N86 . C85 . 129.2(3) yes
Fe3 . N86 . O87 . 115.9(3) yes
C85 . N86 . O87 . 114.7(4) yes
N86 . O87 . Fe2 . 109.1(3) yes
N86 . O87 . Fe1 . 114.3(3) yes
Fe2 . O87 . Fe1 . 121.08(16) yes
C85 . C88 . H881 . 109.3 no
C85 . C88 . H882 . 110.7 no
H881 . C88 . H882 . 110.5 no
C85 . C88 . H883 . 107.3 no
H881 . C88 . H883 . 108.7 no
H882 . C88 . H883 . 110.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . O1 . 1.931(4) yes
Fe1 . N9 . 2.149(5) yes
Fe1 . O12 . 1.910(3) yes
Fe1 . N20 . 2.107(4) yes
Fe1 . O54 . 2.066(3) yes
Fe1 . O87 . 2.034(4) yes
O1 . C2 . 1.349(6) yes
Fe2 . O43 . 2.035(3) yes
Fe2 . O45 . 1.922(3) yes
Fe2 . N53 . 2.110(4) yes
Fe2 . O56 . 1.925(4) yes
Fe2 . N64 . 2.153(4) yes
Fe2 . O87 . 2.054(3) yes
C2 . C3 . 1.397(8) yes
C2 . C7 . 1.405(8) yes
Fe3 . O21 . 2.041(4) yes
Fe3 . O43 . 2.051(3) yes
Fe3 . O67 . 1.914(4) yes
Fe3 . N75 . 2.151(5) yes
Fe3 . O78 . 1.908(3) yes
Fe3 . N86 . 2.116(4) yes
C3 . C4 . 1.368(8) yes
C3 . H31 . 0.932 no
Fe4 . O21 . 2.044(3) yes
Fe4 . O23 . 1.927(4) yes
Fe4 . N31 . 2.161(5) yes
Fe4 . O34 . 1.905(4) yes
Fe4 . N42 . 2.120(4) yes
Fe4 . O54 . 2.047(3) yes
C4 . C5 . 1.381(10) yes
C4 . H41 . 0.929 no
C5 . C6 . 1.354(9) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.399(7) yes
C6 . H61 . 0.921 no
C7 . C8 . 1.477(8) yes
C8 . N9 . 1.290(6) yes
C8 . C11 . 1.513(8) yes
N9 . O10 . 1.387(6) yes
O10 . H101 . 0.850 no
C11 . H111 . 0.954 no
C11 . H112 . 0.964 no
C11 . H113 . 1.001 no
O12 . C13 . 1.329(7) yes
C13 . C14 . 1.400(7) yes
C13 . C18 . 1.427(8) yes
C14 . C15 . 1.364(9) yes
C14 . H141 . 0.927 no
C15 . C16 . 1.378(10) yes
C15 . H151 . 0.929 no
C16 . C17 . 1.362(8) yes
C16 . H161 . 0.924 no
C17 . C18 . 1.407(8) yes
C17 . H171 . 0.926 no
C18 . C19 . 1.472(7) yes
C19 . N20 . 1.284(6) yes
C19 . C22 . 1.500(7) yes
N20 . O21 . 1.414(5) yes
C22 . H221 . 0.959 no
C22 . H222 . 0.948 no
C22 . H223 . 0.972 no
O23 . C24 . 1.355(7) yes
C24 . C25 . 1.386(9) yes
C24 . C29 . 1.409(8) yes
C25 . C26 . 1.389(9) yes
C25 . H251 . 0.925 no
C26 . C27 . 1.390(10) yes
C26 . H261 . 0.937 no
C27 . C28 . 1.364(10) yes
C27 . H271 . 0.936 no
C28 . C29 . 1.401(8) yes
C28 . H281 . 0.927 no
C29 . C30 . 1.479(9) yes
C30 . N31 . 1.299(8) yes
C30 . C33 . 1.518(9) yes
N31 . O32 . 1.389(6) yes
O32 . H321 . 0.850 no
C33 . H331 . 0.957 no
C33 . H332 . 0.965 no
C33 . H333 . 0.941 no
O34 . C35 . 1.338(6) yes
C35 . C36 . 1.400(8) yes
C35 . C40 . 1.409(8) yes
C36 . C37 . 1.374(8) yes
C36 . H361 . 0.925 no
C37 . C38 . 1.373(9) yes
C37 . H371 . 0.915 no
C38 . C39 . 1.366(8) yes
C38 . H381 . 0.923 no
C39 . C40 . 1.402(7) yes
C39 . H391 . 0.920 no
C40 . C41 . 1.477(7) yes
C41 . N42 . 1.295(6) yes
C41 . C44 . 1.480(7) yes
N42 . O43 . 1.408(5) yes
C44 . H441 . 0.961 no
C44 . H442 . 0.940 no
C44 . H443 . 0.961 no
O45 . C46 . 1.325(6) yes
C46 . C47 . 1.395(8) yes
C46 . C51 . 1.409(8) yes
C47 . C48 . 1.380(9) yes
C47 . H471 . 0.936 no
C48 . C49 . 1.372(10) yes
C48 . H481 . 0.937 no
C49 . C50 . 1.367(9) yes
C49 . H491 . 0.921 no
C50 . C51 . 1.406(7) yes
C50 . H501 . 0.934 no
C51 . C52 . 1.468(8) yes
C52 . N53 . 1.288(6) yes
C52 . C55 . 1.492(8) yes
N53 . O54 . 1.407(5) yes
C55 . H551 . 0.956 no
C55 . H552 . 0.964 no
C55 . H553 . 0.974 no
O56 . C57 . 1.346(7) yes
C57 . C58 . 1.392(8) yes
C57 . C62 . 1.418(7) yes
C58 . C59 . 1.354(9) yes
C58 . H581 . 0.917 no
C59 . C60 . 1.376(9) yes
C59 . H591 . 0.918 no
C60 . C61 . 1.358(9) yes
C60 . H601 . 0.924 no
C61 . C62 . 1.417(8) yes
C61 . H611 . 0.930 no
C62 . C63 . 1.481(8) yes
C63 . N64 . 1.299(7) yes
C63 . C66 . 1.513(7) yes
N64 . O65 . 1.400(6) yes
O65 . H651 . 0.850 no
C66 . H661 . 0.966 no
C66 . H662 . 0.963 no
C66 . H663 . 0.978 no
O67 . C68 . 1.358(6) yes
C68 . C69 . 1.383(8) yes
C68 . C73 . 1.408(9) yes
C69 . C70 . 1.377(9) yes
C69 . H691 . 0.926 no
C70 . C71 . 1.371(10) yes
C70 . H701 . 0.926 no
C71 . C72 . 1.367(10) yes
C71 . H711 . 0.936 no
C72 . C73 . 1.411(8) yes
C72 . H721 . 0.930 no
C73 . C74 . 1.475(9) yes
C74 . N75 . 1.295(7) yes
C74 . C77 . 1.519(9) yes
N75 . O76 . 1.387(6) yes
O76 . H761 . 0.850 no
C77 . H771 . 0.967 no
C77 . H772 . 0.949 no
C77 . H773 . 0.957 no
O78 . C79 . 1.334(6) yes
C79 . C80 . 1.411(7) yes
C79 . C84 . 1.414(8) yes
C80 . C81 . 1.380(8) yes
C80 . H801 . 0.933 no
C81 . C82 . 1.377(9) yes
C81 . H811 . 0.928 no
C82 . C83 . 1.389(8) yes
C82 . H821 . 0.938 no
C83 . C84 . 1.404(8) yes
C83 . H831 . 0.930 no
C84 . C85 . 1.478(7) yes
C85 . N86 . 1.296(6) yes
C85 . C88 . 1.497(7) yes
N86 . O87 . 1.406(5) yes
C88 . H881 . 0.950 no
C88 . H882 . 0.944 no
C88 . H883 . 0.958 no
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
1 0.223 0.181 0.894 133.2 23.0
2 0.097 0.422 0.303 7.8 0.4
3 0.277 0.681 0.606 133.2 23.6
4 0.403 0.922 0.197 7.7 0.3
5 0.723 0.319 0.394 133.2 23.8
6 0.777 0.819 0.106 133.2 23.5
7 0.597 0.078 0.803 7.8 0.3
8 0.903 0.578 0.697 7.7 0.3
