#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:16:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/80/4088094.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_4088094
loop_
_publ_author_name
'Schaefer, Brian A.'
'Margulieux, Grant W.'
'Tiedemann, Margaret A.'
'Small, Brooke L.'
'Chirik, Paul J.'
_publ_section_title
;
 Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a
 Route to Single-Component Iron Ethylene Oligomerization and
 Polymerization Catalysts
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5615
_journal_paper_doi               10.1021/acs.organomet.5b00839
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C138 H156 B2 F30 Fe2 N6 O8'
_chemical_formula_weight         2730.01
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.366(5)
_cell_angle_beta                 71.927(5)
_cell_angle_gamma                77.544(5)
_cell_formula_units_Z            1
_cell_length_a                   14.380(5)
_cell_length_b                   15.676(5)
_cell_length_c                   17.063(5)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.71
_cell_measurement_theta_min      2.91
_cell_volume                     3542(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43597
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         66.13
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.078
_platon_squeeze_details
;
1 molecule of tetrahydrofuran solvate per asymmetric unit was treated
as a diffuse contribution to the overall scattering through the
use of platon/squeeze.
;
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         11736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+4.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                10963
_reflns_number_total             11736
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om5b00839_si_003.cif
_cod_data_source_block           bs20
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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               4088094
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4657(2) 0.23585(18) 0.01754(16) 0.0299(6) Uani 1 1 d .
H1A H 0.4592 0.1749 0.0335 0.045 Uiso 1 1 calc R
H1B H 0.5325 0.2402 -0.0154 0.045 Uiso 1 1 calc R
H1C H 0.4205 0.2642 -0.0144 0.045 Uiso 1 1 calc R
C1S C 0.7762(4) 0.1373(4) 0.8887(3) 0.0900(16) Uani 1 1 d .
H1S1 H 0.7804 0.1978 0.8903 0.108 Uiso 1 1 calc R
H1S2 H 0.7310 0.1372 0.8568 0.108 Uiso 1 1 calc R
C2 C 0.44224(19) 0.27981(16) 0.09372(15) 0.0235(5) Uani 1 1 d .
C2S C 0.8767(3) 0.0874(3) 0.8503(3) 0.0672(11) Uani 1 1 d .
H2S1 H 0.9173 0.1250 0.8078 0.081 Uiso 1 1 calc R
H2S2 H 0.8720 0.0374 0.8265 0.081 Uiso 1 1 calc R
C3 C 0.51602(18) 0.26661(16) 0.13905(16) 0.0239(5) Uani 1 1 d .
C3S C 0.9169(3) 0.0583(3) 0.9250(3) 0.0742(12) Uani 1 1 d .
H3S1 H 0.9598 0.0013 0.9205 0.089 Uiso 1 1 calc R
H3S2 H 0.9541 0.1007 0.9301 0.089 Uiso 1 1 calc R
C4 C 0.6070(2) 0.21104(19) 0.12065(19) 0.0334(6) Uani 1 1 d .
H4 H 0.6253 0.1780 0.0766 0.040 Uiso 1 1 calc R
C4S C 0.8266(4) 0.0529(4) 0.9977(3) 0.0910(16) Uani 1 1 d .
H4S1 H 0.8214 -0.0081 1.0194 0.109 Uiso 1 1 calc R
H4S2 H 0.8304 0.0824 1.0416 0.109 Uiso 1 1 calc R
C5 C 0.6703(2) 0.2056(2) 0.1693(2) 0.0395(7) Uani 1 1 d .
H5 H 0.7301 0.1663 0.1598 0.047 Uiso 1 1 calc R
C5S C 0.0174(8) 0.2910(9) 0.8357(11) 0.308(11) Uani 1 1 d .
H5S1 H -0.0118 0.3006 0.7899 0.369 Uiso 1 1 calc R
H5S2 H -0.0301 0.2700 0.8860 0.369 Uiso 1 1 calc R
C6 C 0.6446(2) 0.25823(18) 0.23154(19) 0.0321(6) Uani 1 1 d .
H6 H 0.6881 0.2564 0.2627 0.038 Uiso 1 1 calc R
C6S C 0.1121(7) 0.2257(6) 0.8183(9) 0.270(9) Uani 1 1 d .
H6S1 H 0.1106 0.1789 0.8645 0.324 Uiso 1 1 calc R
H6S2 H 0.1208 0.1997 0.7686 0.324 Uiso 1 1 calc R
C7 C 0.55362(18) 0.31417(16) 0.24764(16) 0.0233(5) Uani 1 1 d .
C7S C 0.1898(6) 0.2712(5) 0.8074(6) 0.157(4) Uani 1 1 d .
H7S1 H 0.2411 0.2604 0.7560 0.188 Uiso 1 1 calc R
H7S2 H 0.2191 0.2533 0.8533 0.188 Uiso 1 1 calc R
C8 C 0.51794(18) 0.37632(16) 0.30798(16) 0.0235(5) Uani 1 1 d .
C8S C 0.1450(6) 0.3615(5) 0.8049(4) 0.112(2) Uani 1 1 d .
H8S1 H 0.1559 0.3893 0.7479 0.134 Uiso 1 1 calc R
H8S2 H 0.1730 0.3923 0.8341 0.134 Uiso 1 1 calc R
C9 C 0.5887(2) 0.39720(18) 0.34767(18) 0.0295(6) Uani 1 1 d .
H9A H 0.6387 0.4254 0.3060 0.044 Uiso 1 1 calc R
H9B H 0.6197 0.3437 0.3736 0.044 Uiso 1 1 calc R
H9C H 0.5531 0.4358 0.3888 0.044 Uiso 1 1 calc R
C10 C 0.39140(18) 0.48697(16) 0.36920(16) 0.0230(5) Uani 1 1 d .
C11 C 0.41063(19) 0.57135(17) 0.33097(16) 0.0263(5) Uani 1 1 d .
C12 C 0.3764(2) 0.64019(18) 0.37904(17) 0.0297(6) Uani 1 1 d .
H12 H 0.3885 0.6964 0.3547 0.036 Uiso 1 1 calc R
C13 C 0.3249(2) 0.62733(18) 0.46233(17) 0.0301(6) Uani 1 1 d .
H13 H 0.3024 0.6744 0.4934 0.036 Uiso 1 1 calc R
C14 C 0.3071(2) 0.54395(18) 0.49890(17) 0.0290(6) Uani 1 1 d .
H14 H 0.2725 0.5354 0.5549 0.035 Uiso 1 1 calc R
C15 C 0.33991(19) 0.47225(17) 0.45377(16) 0.0251(5) Uani 1 1 d .
C16 C 0.3230(2) 0.38050(18) 0.49715(17) 0.0311(6) Uani 1 1 d .
H16 H 0.3328 0.3431 0.4542 0.037 Uiso 1 1 calc R
C17 C 0.3983(3) 0.3401(2) 0.5459(2) 0.0478(8) Uani 1 1 d .
H17A H 0.3915 0.3764 0.5876 0.072 Uiso 1 1 calc R
H17B H 0.4643 0.3363 0.5087 0.072 Uiso 1 1 calc R
H17C H 0.3866 0.2822 0.5720 0.072 Uiso 1 1 calc R
C18 C 0.2173(2) 0.3805(2) 0.5546(2) 0.0447(8) Uani 1 1 d .
H18A H 0.2077 0.4125 0.6001 0.067 Uiso 1 1 calc R
H18B H 0.2075 0.3210 0.5756 0.067 Uiso 1 1 calc R
H18C H 0.1705 0.4082 0.5240 0.067 Uiso 1 1 calc R
C19 C 0.4652(2) 0.58874(18) 0.23926(17) 0.0314(6) Uani 1 1 d .
H19 H 0.4855 0.5324 0.2166 0.038 Uiso 1 1 calc R
C20 C 0.5589(2) 0.6278(2) 0.2257(2) 0.0424(7) Uani 1 1 d .
H20A H 0.5935 0.6344 0.1675 0.064 Uiso 1 1 calc R
H20B H 0.6014 0.5891 0.2557 0.064 Uiso 1 1 calc R
H20C H 0.5406 0.6843 0.2454 0.064 Uiso 1 1 calc R
C21 C 0.3967(3) 0.6492(3) 0.1924(2) 0.0480(8) Uani 1 1 d .
H21A H 0.3392 0.6233 0.2002 0.072 Uiso 1 1 calc R
H21B H 0.4312 0.6572 0.1342 0.072 Uiso 1 1 calc R
H21C H 0.3764 0.7052 0.2131 0.072 Uiso 1 1 calc R
C22 C 0.28119(19) 0.35128(17) 0.08501(15) 0.0251(5) Uani 1 1 d .
C23 C 0.2242(2) 0.28739(18) 0.08799(16) 0.0279(6) Uani 1 1 d .
C24 C 0.1447(2) 0.3135(2) 0.05396(19) 0.0372(7) Uani 1 1 d .
H24 H 0.1059 0.2724 0.0556 0.045 Uiso 1 1 calc R
C25 C 0.1216(2) 0.3985(2) 0.0178(2) 0.0428(8) Uani 1 1 d .
H25 H 0.0679 0.4143 -0.0044 0.051 Uiso 1 1 calc R
C26 C 0.1787(2) 0.4601(2) 0.01485(19) 0.0376(7) Uani 1 1 d .
H26 H 0.1635 0.5171 -0.0103 0.045 Uiso 1 1 calc R
C27 C 0.2584(2) 0.43863(18) 0.04857(16) 0.0277(6) Uani 1 1 d .
C28 C 0.2448(2) 0.19246(18) 0.12713(17) 0.0306(6) Uani 1 1 d .
H28 H 0.3097 0.1825 0.1378 0.037 Uiso 1 1 calc R
C29 C 0.1669(2) 0.1746(2) 0.21030(18) 0.0367(7) Uani 1 1 d .
H29A H 0.1022 0.1869 0.2017 0.055 Uiso 1 1 calc R
H29B H 0.1689 0.2118 0.2484 0.055 Uiso 1 1 calc R
H29C H 0.1808 0.1140 0.2329 0.055 Uiso 1 1 calc R
C30 C 0.2491(3) 0.1277(2) 0.0686(2) 0.0478(8) Uani 1 1 d .
H30A H 0.2716 0.0689 0.0913 0.072 Uiso 1 1 calc R
H30B H 0.2942 0.1421 0.0153 0.072 Uiso 1 1 calc R
H30C H 0.1841 0.1314 0.0625 0.072 Uiso 1 1 calc R
C31 C 0.3209(2) 0.50746(18) 0.04184(17) 0.0295(6) Uani 1 1 d .
H31 H 0.3563 0.4887 0.0845 0.035 Uiso 1 1 calc R
C32 C 0.2603(2) 0.59926(19) 0.0557(2) 0.0409(7) Uani 1 1 d .
H32A H 0.2303 0.6217 0.0114 0.061 Uiso 1 1 calc R
H32B H 0.3032 0.6380 0.0568 0.061 Uiso 1 1 calc R
H32C H 0.2095 0.5957 0.1077 0.061 Uiso 1 1 calc R
C33 C 0.3989(2) 0.5116(2) -0.0434(2) 0.0436(7) Uani 1 1 d .
H33A H 0.4409 0.4552 -0.0494 0.065 Uiso 1 1 calc R
H33B H 0.4384 0.5553 -0.0475 0.065 Uiso 1 1 calc R
H33C H 0.3662 0.5270 -0.0865 0.065 Uiso 1 1 calc R
C34 C 0.1202(2) 0.4270(2) 0.2540(2) 0.0466(4) Uani 1 1 d .
H34A H 0.1270 0.3638 0.2558 0.056 Uiso 1 1 calc R
H34B H 0.1129 0.4552 0.2001 0.056 Uiso 1 1 calc R
C35 C 0.0322(2) 0.4607(2) 0.3228(2) 0.0466(4) Uani 1 1 d .
H35A H -0.0254 0.4843 0.3024 0.056 Uiso 1 1 calc R
H35B H 0.0157 0.4141 0.3681 0.056 Uiso 1 1 calc R
C38 C 0.2080(2) 0.26561(19) 0.39709(17) 0.0313(6) Uani 1 1 d .
H38A H 0.1464 0.2632 0.3861 0.038 Uiso 1 1 calc R
H38B H 0.1996 0.3185 0.4221 0.038 Uiso 1 1 calc R
C39 C 0.2373(2) 0.1846(2) 0.45326(19) 0.0386(7) Uani 1 1 d .
H39A H 0.1795 0.1641 0.4931 0.046 Uiso 1 1 calc R
H39B H 0.2805 0.1957 0.4828 0.046 Uiso 1 1 calc R
C40 C 0.2917(2) 0.11940(19) 0.39171(19) 0.0385(7) Uani 1 1 d .
H40A H 0.2456 0.0941 0.3755 0.046 Uiso 1 1 calc R
H40B H 0.3357 0.0724 0.4146 0.046 Uiso 1 1 calc R
C41 C 0.3501(2) 0.17629(17) 0.31869(18) 0.0319(6) Uani 1 1 d .
H41A H 0.4147 0.1771 0.3248 0.038 Uiso 1 1 calc R
H41B H 0.3591 0.1545 0.2667 0.038 Uiso 1 1 calc R
C42 C 0.97880(18) 0.05095(16) 0.39135(15) 0.0238(5) Uani 1 1 d .
H42A H 0.9925 0.0133 0.3485 0.029 Uiso 1 1 calc R
H42B H 1.0317 0.0854 0.3763 0.029 Uiso 1 1 calc R
C43 C 0.97818(19) -0.00543(16) 0.47284(16) 0.0237(5) Uani 1 1 d .
H43 H 0.9438 -0.0525 0.4864 0.028 Uiso 1 1 calc R
C44 C 0.85656(18) 0.16771(16) 0.47656(16) 0.0231(5) Uani 1 1 d .
C45 C 0.92111(19) 0.22313(17) 0.47435(16) 0.0254(5) Uani 1 1 d .
C46 C 0.9276(2) 0.25448(18) 0.54214(18) 0.0308(6) Uani 1 1 d .
C47 C 0.8675(2) 0.23018(18) 0.61969(18) 0.0344(6) Uani 1 1 d .
C48 C 0.8031(2) 0.17408(18) 0.62629(17) 0.0325(6) Uani 1 1 d .
C49 C 0.7990(2) 0.14466(16) 0.55653(16) 0.0263(5) Uani 1 1 d .
C50 C 0.88064(18) 0.18683(16) 0.30669(15) 0.0228(5) Uani 1 1 d .
C51 C 0.85782(18) 0.27861(17) 0.29723(16) 0.0250(5) Uani 1 1 d .
C52 C 0.8672(2) 0.33120(17) 0.22135(18) 0.0301(6) Uani 1 1 d .
C53 C 0.8981(2) 0.29303(19) 0.14933(17) 0.0314(6) Uani 1 1 d .
C54 C 0.9195(2) 0.20280(19) 0.15446(16) 0.0299(6) Uani 1 1 d .
C55 C 0.90985(19) 0.15278(17) 0.23132(16) 0.0254(5) Uani 1 1 d .
C56 C 0.77716(19) 0.07082(16) 0.40114(15) 0.0233(5) Uani 1 1 d .
C57 C 0.7817(2) -0.01266(17) 0.38201(16) 0.0268(6) Uani 1 1 d .
C58 C 0.7001(2) -0.04510(18) 0.38035(17) 0.0319(6) Uani 1 1 d .
C59 C 0.6074(2) 0.0059(2) 0.39961(18) 0.0352(7) Uani 1 1 d .
C60 C 0.5978(2) 0.08909(19) 0.41949(18) 0.0327(6) Uani 1 1 d .
C61 C 0.6814(2) 0.11863(17) 0.41948(17) 0.0273(6) Uani 1 1 d .
B1 B 0.8718(2) 0.11841(18) 0.39491(18) 0.0229(6) Uani 1 1 d .
F1 F 0.73420(12) 0.08832(10) 0.57054(9) 0.0337(4) Uani 1 1 d .
F2 F 0.74352(15) 0.14877(12) 0.70190(10) 0.0462(4) Uani 1 1 d .
F3 F 0.87157(15) 0.26048(12) 0.68725(11) 0.0479(5) Uani 1 1 d .
F4 F 0.99324(13) 0.30816(12) 0.53350(11) 0.0419(4) Uani 1 1 d .
F5 F 0.98644(11) 0.24763(10) 0.40095(9) 0.0297(3) Uani 1 1 d .
F6 F 0.82177(11) 0.32344(9) 0.36380(9) 0.0288(3) Uani 1 1 d .
F7 F 0.84368(13) 0.41969(10) 0.21788(11) 0.0405(4) Uani 1 1 d .
F8 F 0.90583(13) 0.34216(12) 0.07498(10) 0.0416(4) Uani 1 1 d .
F9 F 0.94976(13) 0.16435(12) 0.08425(10) 0.0399(4) Uani 1 1 d .
F10 F 0.92987(12) 0.06463(10) 0.22983(9) 0.0313(3) Uani 1 1 d .
F11 F 0.66626(11) 0.20181(9) 0.43848(10) 0.0324(4) Uani 1 1 d .
F12 F 0.50765(12) 0.14043(12) 0.43841(12) 0.0439(4) Uani 1 1 d .
F13 F 0.52700(13) -0.02449(13) 0.39875(12) 0.0485(5) Uani 1 1 d .
F14 F 0.71041(14) -0.12656(11) 0.36024(11) 0.0426(4) Uani 1 1 d .
F15 F 0.86902(11) -0.06876(9) 0.36232(9) 0.0310(3) Uani 1 1 d .
Fe1 Fe 0.34778(3) 0.37210(2) 0.24513(2) 0.02020(11) Uani 1 1 d .
N1 N 0.35914(15) 0.33129(13) 0.12463(12) 0.0219(4) Uani 1 1 d .
N2 N 0.48784(15) 0.31587(13) 0.20347(13) 0.0213(4) Uani 1 1 d .
N3 N 0.42514(15) 0.41543(13) 0.31926(12) 0.0218(4) Uani 1 1 d .
O1 O 0.20639(13) 0.44943(12) 0.26907(11) 0.0274(4) Uani 1 1 d .
O1S O 0.7430(2) 0.0949(2) 0.96902(19) 0.0774(9) Uani 1 1 d .
O2 O 0.28945(13) 0.26431(11) 0.32096(11) 0.0277(4) Uani 1 1 d .
O2S O 0.0417(4) 0.3637(4) 0.8443(4) 0.149(2) Uani 1 1 d .
C36 C 0.0648(2) 0.5311(2) 0.3503(2) 0.0466(4) Uani 1 1 d .
H36A H 0.0305 0.5884 0.3328 0.056 Uiso 1 1 calc R
H36B H 0.0494 0.5234 0.4104 0.056 Uiso 1 1 calc R
C37 C 0.1701(2) 0.5259(2) 0.3138(2) 0.0466(4) Uani 1 1 d .
H37A H 0.2028 0.5203 0.3568 0.056 Uiso 1 1 calc R
H37B H 0.1840 0.5789 0.2759 0.056 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
O1S C1S C2S 106.8(4) .
N1 C2 C3 115.1(2) .
N1 C2 C1 125.4(2) .
C3 C2 C1 119.5(2) .
C1S C2S C3S 101.2(4) .
N2 C3 C4 121.5(2) .
N2 C3 C2 113.3(2) .
C4 C3 C2 125.2(2) .
C4S C3S C2S 104.6(4) .
C3 C4 C5 118.8(3) .
O1S C4S C3S 107.2(4) .
C6 C5 C4 120.0(3) .
O2S C5S C6S 105.9(9) .
C5 C6 C7 119.7(3) .
C7S C6S C5S 107.4(7) .
N2 C7 C6 120.7(2) .
N2 C7 C8 113.0(2) .
C6 C7 C8 126.3(2) .
C6S C7S C8S 104.7(8) .
N3 C8 C7 115.7(2) .
N3 C8 C9 124.5(2) .
C7 C8 C9 119.5(2) .
C7S C8S O2S 106.7(7) .
C15 C10 C11 121.2(2) .
C15 C10 N3 120.4(2) .
C11 C10 N3 118.4(2) .
C12 C11 C10 118.1(2) .
C12 C11 C19 119.9(2) .
C10 C11 C19 121.9(2) .
C13 C12 C11 121.7(3) .
C14 C13 C12 119.4(2) .
C13 C14 C15 121.5(2) .
C14 C15 C10 118.1(2) .
C14 C15 C16 120.0(2) .
C10 C15 C16 121.8(2) .
C15 C16 C17 111.2(2) .
C15 C16 C18 112.2(2) .
C17 C16 C18 110.0(3) .
C11 C19 C21 110.5(2) .
C11 C19 C20 111.9(2) .
C21 C19 C20 110.3(2) .
C27 C22 C23 121.0(2) .
C27 C22 N1 117.8(2) .
C23 C22 N1 121.0(2) .
C24 C23 C22 117.7(3) .
C24 C23 C28 119.0(2) .
C22 C23 C28 123.3(2) .
C25 C24 C23 122.0(3) .
C24 C25 C26 119.5(3) .
C25 C26 C27 121.5(3) .
C26 C27 C22 118.2(2) .
C26 C27 C31 119.8(2) .
C22 C27 C31 121.9(2) .
C23 C28 C30 111.3(2) .
C23 C28 C29 111.3(2) .
C30 C28 C29 110.0(2) .
C27 C31 C32 113.7(2) .
C27 C31 C33 109.7(2) .
C32 C31 C33 109.9(2) .
O1 C34 C35 105.3(3) .
C36 C35 C34 104.6(3) .
O2 C38 C39 105.0(2) .
C38 C39 C40 102.0(2) .
C39 C40 C41 102.6(2) .
O2 C41 C40 104.8(2) .
C43 C42 B1 112.3(2) .
C43 C43 C42 126.2(3) 2_756
C49 C44 C45 112.5(2) .
C49 C44 B1 125.7(2) .
C45 C44 B1 120.1(2) .
F5 C45 C46 115.3(2) .
F5 C45 C44 119.5(2) .
C46 C45 C44 125.2(2) .
F4 C46 C45 120.7(3) .
F4 C46 C47 119.7(2) .
C45 C46 C47 119.6(3) .
F3 C47 C46 120.9(3) .
F3 C47 C48 121.0(3) .
C46 C47 C48 118.1(3) .
F2 C48 C49 120.4(3) .
F2 C48 C47 119.3(2) .
C49 C48 C47 120.2(3) .
F1 C49 C48 115.2(2) .
F1 C49 C44 120.4(2) .
C48 C49 C44 124.4(3) .
C55 C50 C51 112.6(2) .
C55 C50 B1 119.6(2) .
C51 C50 B1 127.7(2) .
F6 C51 C52 114.4(2) .
F6 C51 C50 121.3(2) .
C52 C51 C50 124.4(3) .
F7 C52 C53 119.7(2) .
F7 C52 C51 120.4(3) .
C53 C52 C51 119.8(2) .
F8 C53 C52 121.2(3) .
F8 C53 C54 120.0(3) .
C52 C53 C54 118.7(2) .
F9 C54 C53 119.4(2) .
F9 C54 C55 121.0(3) .
C53 C54 C55 119.6(3) .
F10 C55 C54 115.0(2) .
F10 C55 C50 120.1(2) .
C54 C55 C50 124.8(2) .
C57 C56 C61 112.8(2) .
C57 C56 B1 127.0(2) .
C61 C56 B1 119.8(2) .
F15 C57 C58 114.7(2) .
F15 C57 C56 121.3(2) .
C58 C57 C56 124.0(3) .
F14 C58 C59 119.4(2) .
F14 C58 C57 120.7(3) .
C59 C58 C57 119.9(3) .
F13 C59 C58 120.9(3) .
F13 C59 C60 120.2(3) .
C58 C59 C60 118.9(3) .
F12 C60 C59 120.0(2) .
F12 C60 C61 121.0(3) .
C59 C60 C61 119.0(3) .
F11 C61 C60 115.6(2) .
F11 C61 C56 119.1(2) .
C60 C61 C56 125.4(3) .
C44 B1 C56 113.6(2) .
C44 B1 C42 101.48(19) .
C56 B1 C42 115.6(2) .
C44 B1 C50 113.8(2) .
C56 B1 C50 102.56(19) .
C42 B1 C50 110.3(2) .
N2 Fe1 O2 99.61(8) .
N2 Fe1 O1 168.98(8) .
O2 Fe1 O1 90.70(7) .
N2 Fe1 N3 75.65(8) .
O2 Fe1 N3 103.72(8) .
O1 Fe1 N3 105.82(8) .
N2 Fe1 N1 74.86(8) .
O2 Fe1 N1 97.10(8) .
O1 Fe1 N1 100.14(7) .
N3 Fe1 N1 146.22(8) .
C2 N1 C22 120.8(2) .
C2 N1 Fe1 114.13(16) .
C22 N1 Fe1 124.91(16) .
C3 N2 C7 119.1(2) .
C3 N2 Fe1 120.40(16) .
C7 N2 Fe1 119.64(16) .
C8 N3 C10 117.2(2) .
C8 N3 Fe1 113.80(16) .
C10 N3 Fe1 128.49(16) .
C37 O1 C34 106.6(2) .
C37 O1 Fe1 128.18(17) .
C34 O1 Fe1 124.62(16) .
C1S O1S C4S 108.9(4) .
C38 O2 C41 109.54(19) .
C38 O2 Fe1 127.36(16) .
C41 O2 Fe1 119.90(15) .
C5S O2S C8S 108.7(6) .
C37 C36 C35 108.4(3) .
C36 C37 O1 108.3(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.495(4) .
C1S O1S 1.394(6) .
C1S C2S 1.497(6) .
C2 N1 1.307(3) .
C2 C3 1.457(4) .
C2S C3S 1.516(6) .
C3 N2 1.368(3) .
C3 C4 1.387(4) .
C3S C4S 1.497(7) .
C4 C5 1.391(4) .
C4S O1S 1.422(6) .
C5 C6 1.377(4) .
C5S O2S 1.308(10) .
C5S C6S 1.500(15) .
C6 C7 1.389(4) .
C6S C7S 1.400(11) .
C7 N2 1.374(3) .
C7 C8 1.449(4) .
C7S C8S 1.422(9) .
C8 N3 1.313(3) .
C8 C9 1.502(3) .
C8S O2S 1.424(8) .
C10 C15 1.404(4) .
C10 C11 1.407(4) .
C10 N3 1.442(3) .
C11 C12 1.388(4) .
C11 C19 1.520(4) .
C12 C13 1.384(4) .
C13 C14 1.381(4) .
C14 C15 1.394(4) .
C15 C16 1.524(4) .
C16 C17 1.528(4) .
C16 C18 1.531(4) .
C19 C21 1.521(4) .
C19 C20 1.535(4) .
C22 C27 1.410(4) .
C22 C23 1.410(4) .
C22 N1 1.432(3) .
C23 C24 1.390(4) .
C23 C28 1.521(4) .
C24 C25 1.378(4) .
C25 C26 1.381(4) .
C26 C27 1.389(4) .
C27 C31 1.515(4) .
C28 C30 1.530(4) .
C28 C29 1.533(4) .
C31 C32 1.531(4) .
C31 C33 1.537(4) .
C34 O1 1.465(4) .
C34 C35 1.509(4) .
C35 C36 1.487(4) .
C38 O2 1.455(3) .
C38 C39 1.510(4) .
C39 C40 1.517(5) .
C40 C41 1.521(4) .
C41 O2 1.465(3) .
C42 C43 1.502(4) .
C42 B1 1.659(4) .
C43 C43 1.322(5) 2_756
C44 C49 1.387(4) .
C44 C45 1.390(4) .
C44 B1 1.650(4) .
C45 F5 1.359(3) .
C45 C46 1.373(4) .
C46 F4 1.354(3) .
C46 C47 1.375(4) .
C47 F3 1.347(3) .
C47 C48 1.376(4) .
C48 F2 1.352(3) .
C48 C49 1.375(4) .
C49 F1 1.358(3) .
C50 C55 1.392(4) .
C50 C51 1.395(4) .
C50 B1 1.666(4) .
C51 F6 1.351(3) .
C51 C52 1.386(4) .
C52 F7 1.350(3) .
C52 C53 1.372(4) .
C53 F8 1.343(3) .
C53 C54 1.373(4) .
C54 F9 1.348(3) .
C54 C55 1.382(4) .
C55 F10 1.353(3) .
C56 C57 1.389(4) .
C56 C61 1.390(4) .
C56 B1 1.655(4) .
C57 F15 1.354(3) .
C57 C58 1.386(4) .
C58 F14 1.349(3) .
C58 C59 1.375(4) .
C59 F13 1.347(3) .
C59 C60 1.375(4) .
C60 F12 1.349(3) .
C60 C61 1.378(4) .
C61 F11 1.357(3) .
Fe1 N2 1.979(2) .
Fe1 O2 2.0889(18) .
Fe1 O1 2.0914(18) .
Fe1 N3 2.194(2) .
Fe1 N1 2.213(2) .
O1 C37 1.453(4) .
C36 C37 1.437(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1S C1S C2S C3S -34.1(6) .
N1 C2 C3 N2 -4.4(3) .
C1 C2 C3 N2 175.2(2) .
N1 C2 C3 C4 176.2(2) .
C1 C2 C3 C4 -4.2(4) .
C1S C2S C3S C4S 27.3(5) .
N2 C3 C4 C5 0.2(4) .
C2 C3 C4 C5 179.6(3) .
C2S C3S C4S O1S -12.3(5) .
C3 C4 C5 C6 -3.5(5) .
C4 C5 C6 C7 2.6(5) .
O2S C5S C6S C7S -7.6(18) .
C5 C6 C7 N2 1.6(4) .
C5 C6 C7 C8 -176.9(3) .
C5S C6S C7S C8S -8.8(15) .
N2 C7 C8 N3 8.7(3) .
C6 C7 C8 N3 -172.7(2) .
N2 C7 C8 C9 -166.5(2) .
C6 C7 C8 C9 12.1(4) .
C6S C7S C8S O2S 21.2(11) .
C15 C10 C11 C12 -0.6(4) .
N3 C10 C11 C12 178.9(2) .
C15 C10 C11 C19 -179.2(2) .
N3 C10 C11 C19 0.2(4) .
C10 C11 C12 C13 0.1(4) .
C19 C11 C12 C13 178.8(3) .
C11 C12 C13 C14 0.3(4) .
C12 C13 C14 C15 -0.1(4) .
C13 C14 C15 C10 -0.4(4) .
C13 C14 C15 C16 177.2(2) .
C11 C10 C15 C14 0.8(4) .
N3 C10 C15 C14 -178.7(2) .
C11 C10 C15 C16 -176.9(2) .
N3 C10 C15 C16 3.7(4) .
C14 C15 C16 C17 -78.3(3) .
C10 C15 C16 C17 99.2(3) .
C14 C15 C16 C18 45.4(3) .
C10 C15 C16 C18 -137.1(3) .
C12 C11 C19 C21 -64.2(3) .
C10 C11 C19 C21 114.4(3) .
C12 C11 C19 C20 59.2(3) .
C10 C11 C19 C20 -122.2(3) .
C27 C22 C23 C24 -0.1(4) .
N1 C22 C23 C24 174.9(2) .
C27 C22 C23 C28 -179.5(2) .
N1 C22 C23 C28 -4.4(4) .
C22 C23 C24 C25 0.4(4) .
C28 C23 C24 C25 179.8(3) .
C23 C24 C25 C26 0.1(5) .
C24 C25 C26 C27 -0.9(5) .
C25 C26 C27 C22 1.1(5) .
C25 C26 C27 C31 178.3(3) .
C23 C22 C27 C26 -0.6(4) .
N1 C22 C27 C26 -175.8(2) .
C23 C22 C27 C31 -177.7(2) .
N1 C22 C27 C31 7.1(4) .
C24 C23 C28 C30 50.6(4) .
C22 C23 C28 C30 -130.1(3) .
C24 C23 C28 C29 -72.5(3) .
C22 C23 C28 C29 106.8(3) .
C26 C27 C31 C32 40.5(4) .
C22 C27 C31 C32 -142.5(3) .
C26 C27 C31 C33 -82.9(3) .
C22 C27 C31 C33 94.1(3) .
O1 C34 C35 C36 23.3(4) .
O2 C38 C39 C40 -34.9(3) .
C38 C39 C40 C41 39.6(3) .
C39 C40 C41 O2 -30.1(3) .
B1 C42 C43 C43 -104.1(4) 2_756
C49 C44 C45 F5 176.3(2) .
B1 C44 C45 F5 10.6(3) .
C49 C44 C45 C46 -1.5(4) .
B1 C44 C45 C46 -167.2(2) .
F5 C45 C46 F4 2.0(4) .
C44 C45 C46 F4 179.9(2) .
F5 C45 C46 C47 -177.2(2) .
C44 C45 C46 C47 0.7(4) .
F4 C46 C47 F3 1.3(4) .
C45 C46 C47 F3 -179.5(2) .
F4 C46 C47 C48 -178.6(3) .
C45 C46 C47 C48 0.6(4) .
F3 C47 C48 F2 -0.3(4) .
C46 C47 C48 F2 179.7(2) .
F3 C47 C48 C49 179.2(2) .
C46 C47 C48 C49 -0.8(4) .
F2 C48 C49 F1 -1.6(4) .
C47 C48 C49 F1 178.8(2) .
F2 C48 C49 C44 179.4(2) .
C47 C48 C49 C44 -0.1(4) .
C45 C44 C49 F1 -177.7(2) .
B1 C44 C49 F1 -12.9(4) .
C45 C44 C49 C48 1.2(4) .
B1 C44 C49 C48 166.0(2) .
C55 C50 C51 F6 175.6(2) .
B1 C50 C51 F6 -1.6(4) .
C55 C50 C51 C52 -2.8(4) .
B1 C50 C51 C52 179.9(2) .
F6 C51 C52 F7 1.6(3) .
C50 C51 C52 F7 -179.8(2) .
F6 C51 C52 C53 -176.5(2) .
C50 C51 C52 C53 2.0(4) .
F7 C52 C53 F8 0.3(4) .
C51 C52 C53 F8 178.5(2) .
F7 C52 C53 C54 -178.5(2) .
C51 C52 C53 C54 -0.3(4) .
F8 C53 C54 F9 1.1(4) .
C52 C53 C54 F9 179.9(2) .
F8 C53 C54 C55 -179.0(2) .
C52 C53 C54 C55 -0.2(4) .
F9 C54 C55 F10 -2.0(4) .
C53 C54 C55 F10 178.1(2) .
F9 C54 C55 C50 179.0(2) .
C53 C54 C55 C50 -0.9(4) .
C51 C50 C55 F10 -176.7(2) .
B1 C50 C55 F10 0.7(3) .
C51 C50 C55 C54 2.3(4) .
B1 C50 C55 C54 179.8(2) .
C61 C56 C57 F15 179.9(2) .
B1 C56 C57 F15 6.2(4) .
C61 C56 C57 C58 0.6(4) .
B1 C56 C57 C58 -173.0(2) .
F15 C57 C58 F14 -0.1(4) .
C56 C57 C58 F14 179.2(2) .
F15 C57 C58 C59 179.7(2) .
C56 C57 C58 C59 -1.0(4) .
F14 C58 C59 F13 0.1(4) .
C57 C58 C59 F13 -179.7(3) .
F14 C58 C59 C60 -179.6(3) .
C57 C58 C59 C60 0.6(4) .
F13 C59 C60 F12 0.2(4) .
C58 C59 C60 F12 179.8(3) .
F13 C59 C60 C61 -179.7(3) .
C58 C59 C60 C61 0.0(4) .
F12 C60 C61 F11 -0.8(4) .
C59 C60 C61 F11 179.0(2) .
F12 C60 C61 C56 179.8(2) .
C59 C60 C61 C56 -0.3(4) .
C57 C56 C61 F11 -179.3(2) .
B1 C56 C61 F11 -5.2(4) .
C57 C56 C61 C60 0.0(4) .
B1 C56 C61 C60 174.2(3) .
C49 C44 B1 C56 27.4(3) .
C45 C44 B1 C56 -168.8(2) .
C49 C44 B1 C42 -97.3(3) .
C45 C44 B1 C42 66.5(3) .
C49 C44 B1 C50 144.2(2) .
C45 C44 B1 C50 -52.0(3) .
C57 C56 B1 C44 -135.1(3) .
C61 C56 B1 C44 51.7(3) .
C57 C56 B1 C42 -18.4(4) .
C61 C56 B1 C42 168.4(2) .
C57 C56 B1 C50 101.7(3) .
C61 C56 B1 C50 -71.6(3) .
C43 C42 B1 C44 52.8(3) .
C43 C42 B1 C56 -70.5(3) .
C43 C42 B1 C50 173.7(2) .
C55 C50 B1 C44 169.4(2) .
C51 C50 B1 C44 -13.5(4) .
C55 C50 B1 C56 -67.4(3) .
C51 C50 B1 C56 109.6(3) .
C55 C50 B1 C42 56.2(3) .
C51 C50 B1 C42 -126.8(3) .
C3 C2 N1 C22 178.6(2) .
C1 C2 N1 C22 -0.9(4) .
C3 C2 N1 Fe1 -6.4(3) .
C1 C2 N1 Fe1 174.00(19) .
C27 C22 N1 C2 -112.6(3) .
C23 C22 N1 C2 72.2(3) .
C27 C22 N1 Fe1 73.1(3) .
C23 C22 N1 Fe1 -102.1(3) .
N2 Fe1 N1 C2 10.77(16) .
O2 Fe1 N1 C2 -87.31(17) .
O1 Fe1 N1 C2 -179.30(16) .
N3 Fe1 N1 C2 40.7(2) .
N2 Fe1 N1 C22 -174.5(2) .
O2 Fe1 N1 C22 87.39(19) .
O1 Fe1 N1 C22 -4.6(2) .
N3 Fe1 N1 C22 -144.57(18) .
C4 C3 N2 C7 4.0(4) .
C2 C3 N2 C7 -175.5(2) .
C4 C3 N2 Fe1 -165.5(2) .
C2 C3 N2 Fe1 15.0(3) .
C6 C7 N2 C3 -4.9(4) .
C8 C7 N2 C3 173.8(2) .
C6 C7 N2 Fe1 164.6(2) .
C8 C7 N2 Fe1 -16.7(3) .
O2 Fe1 N2 C3 80.93(19) .
O1 Fe1 N2 C3 -78.1(5) .
N3 Fe1 N2 C3 -177.2(2) .
N1 Fe1 N2 C3 -13.90(18) .
O2 Fe1 N2 C7 -88.46(18) .
O1 Fe1 N2 C7 112.5(4) .
N3 Fe1 N2 C7 13.37(17) .
N1 Fe1 N2 C7 176.72(19) .
C7 C8 N3 C10 -171.0(2) .
C9 C8 N3 C10 4.0(4) .
C7 C8 N3 Fe1 1.7(3) .
C9 C8 N3 Fe1 176.7(2) .
C15 C10 N3 C8 -97.3(3) .
C11 C10 N3 C8 83.2(3) .
C15 C10 N3 Fe1 91.2(3) .
C11 C10 N3 Fe1 -88.2(3) .
N2 Fe1 N3 C8 -7.87(17) .
O2 Fe1 N3 C8 88.73(17) .
O1 Fe1 N3 C8 -176.55(16) .
N1 Fe1 N3 C8 -37.7(2) .
N2 Fe1 N3 C10 163.8(2) .
O2 Fe1 N3 C10 -99.6(2) .
O1 Fe1 N3 C10 -4.9(2) .
N1 Fe1 N3 C10 133.99(19) .
C35 C34 O1 C37 -26.5(3) .
C35 C34 O1 Fe1 145.2(2) .
N2 Fe1 O1 C37 -86.8(5) .
O2 Fe1 O1 C37 113.8(2) .
N3 Fe1 O1 C37 9.3(3) .
N1 Fe1 O1 C37 -148.9(2) .
N2 Fe1 O1 C34 103.2(4) .
O2 Fe1 O1 C34 -56.1(2) .
N3 Fe1 O1 C34 -160.6(2) .
N1 Fe1 O1 C34 41.2(2) .
C2S C1S O1S C4S 27.9(6) .
C3S C4S O1S C1S -9.4(6) .
C39 C38 O2 C41 16.6(3) .
C39 C38 O2 Fe1 -142.83(19) .
C40 C41 O2 C38 8.6(3) .
C40 C41 O2 Fe1 169.83(17) .
N2 Fe1 O2 C38 148.44(19) .
O1 Fe1 O2 C38 -35.5(2) .
N3 Fe1 O2 C38 71.0(2) .
N1 Fe1 O2 C38 -135.78(19) .
N2 Fe1 O2 C41 -9.14(19) .
O1 Fe1 O2 C41 166.94(18) .
N3 Fe1 O2 C41 -86.57(19) .
N1 Fe1 O2 C41 66.63(19) .
C6S C5S O2S C8S 21.1(16) .
C7S C8S O2S C5S -27.5(12) .
C34 C35 C36 C37 -11.7(4) .
C35 C36 C37 O1 -4.5(4) .
C34 O1 C37 C36 19.6(4) .
Fe1 O1 C37 C36 -151.8(2) .
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 0.069 0.244 0.667 8 1 ' '
2 0.500 0.000 1.000 345 82 ' '
3 0.930 0.756 0.333 8 1 ' '
