#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306005.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_4306005
loop_
_publ_author_name
'Rebecca J. Warr'
'Anthony C. Willis'
'S. Bruce Wild'
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' sbw@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' S. Bruce Wild '
_publ_contact_author_phone       ' 61 2 6125 4236 '
_publ_section_title
;
Inorganic Asymmetric Synthesis: Diastereoselective Syntheses of Mono- and
Dinuclear Complexes Containing Octahedral, Two-Bladed Propeller,
Bis(pyridine-2-aldehyde 2'-pyridylhydrazone)iron(II) Stereocenters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9351
_journal_page_last               9362
_journal_paper_doi               10.1021/ic800936d
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C94 H84 Fe2 N16 O8 , 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H88 Cl4 Fe2 N16 O8'
_chemical_formula_weight         1847.36
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-24-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2005-05-25 - Report on C96 H88 Cl4 Fe2 N16 O8 
             by Anthony C. Willis
             for Rebecca J. Warr and S. Bruce Wild

2005-05-25 - passes checkcif tests with minor warnings  
2008-05-20 - start to put 3 cifs together for paper

;
_cell_angle_alpha                90
_cell_angle_beta                 111.6070(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.7536(6)
_cell_length_b                   15.3817(3)
_cell_length_c                   18.0814(3)
_cell_measurement_reflns_used    84638
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     8728.0(3)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66327
_diffrn_reflns_theta_full        25.014
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.596
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001952
_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: 
 1.97 0.823 1.66 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0484
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0435
_reflns_limit_h_max              37
_reflns_limit_h_min              -40
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5021
_reflns_number_total             7675
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic800936d_si_001_3.cif
_cod_data_source_block           rjw12
_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      'C 1 2/c 1 '
_cod_original_formula_sum        ' C96 H88 Cl4 Fe2 N16 O8 '
_cod_database_code               4306005
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-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
_atom_site_attached_hydrogens
Fe1 Fe 0.313702(10) 0.00362(2) 0.295155(19) 0.0284 1.0000 Uani . . . . . .
Cl1 Cl 0.36414(4) 0.24343(13) 0.62571(8) 0.0945 0.741(4) Uani D U P . . .
Cl2 Cl 0.30040(6) 0.30755(13) 0.47998(9) 0.0871 0.741(4) Uani D U P . . .
Cl11 Cl 0.3146(5) 0.2019(10) 0.5462(9) 0.1704 0.259(4) Uani D U P . . .
Cl12 Cl 0.2938(3) 0.3547(6) 0.4518(5) 0.1444 0.259(4) Uani D U P . . .
O117 O 0.38785(5) 0.07275(12) 0.16664(11) 0.0431 1.0000 Uani . . . . . .
O119 O 0.44256(6) 0.04289(12) 0.12774(12) 0.0486 1.0000 Uani . . . . . .
O217 O 0.64058(5) 0.22244(10) 0.12638(10) 0.0345 1.0000 Uani . . . . . .
O219 O 0.62171(5) 0.33423(12) 0.18691(11) 0.0444 1.0000 Uani . . . . . .
N101 N 0.25575(6) 0.01127(12) 0.29526(12) 0.0333 1.0000 Uani . . . . . .
N107 N 0.29326(6) 0.05407(14) 0.42765(12) 0.0377 1.0000 Uani . . . . . .
N108 N 0.32531(6) 0.04360(12) 0.39979(11) 0.0314 1.0000 Uani . . . . . .
N115 N 0.37912(6) 0.01602(12) 0.33218(12) 0.0311 1.0000 Uani . . . . . .
N201 N 0.68314(6) -0.11813(13) 0.16949(12) 0.0338 1.0000 Uani . . . . . .
N207 N 0.70832(7) -0.14144(14) 0.30748(14) 0.0454 1.0000 Uani . . . . . .
N208 N 0.70355(6) -0.05414(13) 0.30356(12) 0.0362 1.0000 Uani . . . . . .
N215 N 0.69623(6) 0.11056(13) 0.27783(11) 0.0311 1.0000 Uani . . . . . .
C102 C 0.21828(7) -0.00674(15) 0.23608(16) 0.0386 1.0000 Uani . . . . . .
C103 C 0.17978(8) 0.00113(18) 0.2450(2) 0.0501 1.0000 Uani . . . . . .
C104 C 0.17954(9) 0.0281(2) 0.3181(2) 0.0552 1.0000 Uani . . . . . .
C105 C 0.21671(9) 0.04531(19) 0.37964(19) 0.0495 1.0000 Uani . . . . . .
C106 C 0.25572(8) 0.03679(16) 0.36784(16) 0.0371 1.0000 Uani . . . . . .
C109 C 0.36493(8) 0.04811(15) 0.44855(14) 0.0364 1.0000 Uani . . . . . .
C110 C 0.39551(7) 0.03688(15) 0.41165(15) 0.0348 1.0000 Uani . . . . . .
C111 C 0.43914(8) 0.05014(16) 0.45345(16) 0.0424 1.0000 Uani . . . . . .
C112 C 0.46665(8) 0.04591(17) 0.41316(18) 0.0469 1.0000 Uani . . . . . .
C113 C 0.45060(8) 0.02596(17) 0.33341(18) 0.0444 1.0000 Uani . . . . . .
C114 C 0.40710(7) 0.00995(15) 0.29500(15) 0.0349 1.0000 Uani . . . . . .
C116 C 0.39208(8) -0.01002(16) 0.20766(16) 0.0403 1.0000 Uani . . . . . .
C118 C 0.41807(7) 0.09427(16) 0.13744(14) 0.0353 1.0000 Uani . . . . . .
C120 C 0.41687(7) 0.18840(16) 0.11979(15) 0.0345 1.0000 Uani . . . . . .
C121 C 0.43706(7) 0.21921(16) 0.07005(14) 0.0323 1.0000 Uani . . . . . .
C122 C 0.43728(7) 0.30751(16) 0.05582(14) 0.0332 1.0000 Uani . . . . . .
C123 C 0.45583(7) 0.35621(17) 0.00238(15) 0.0377 1.0000 Uani . . . . . .
C124 C 0.45829(9) 0.45033(17) 0.0348(2) 0.0491 1.0000 Uani . . . . . .
C125 C 0.42270(8) 0.45943(17) 0.06923(18) 0.0444 1.0000 Uani . . . . . .
C126 C 0.38040(9) 0.4909(2) 0.0062(2) 0.0565 1.0000 Uani . . . . . .
C127 C 0.43611(10) 0.5205(2) 0.1405(2) 0.0615 1.0000 Uani . . . . . .
C128 C 0.41836(7) 0.36590(16) 0.09189(15) 0.0365 1.0000 Uani . . . . . .
C129 C 0.39867(8) 0.33572(18) 0.14222(16) 0.0425 1.0000 Uani . . . . . .
C130 C 0.39781(8) 0.24738(17) 0.15560(15) 0.0397 1.0000 Uani . . . . . .
C202 C 0.67245(7) -0.15153(16) 0.09587(15) 0.0362 1.0000 Uani . . . . . .
C203 C 0.67469(8) -0.23884(17) 0.08088(18) 0.0427 1.0000 Uani . . . . . .
C204 C 0.68912(8) -0.29563(16) 0.14547(18) 0.0449 1.0000 Uani . . . . . .
C205 C 0.69980(8) -0.26412(17) 0.22089(19) 0.0460 1.0000 Uani . . . . . .
C206 C 0.69701(7) -0.17385(16) 0.23324(16) 0.0372 1.0000 Uani . . . . . .
C209 C 0.71375(8) -0.00701(17) 0.36880(15) 0.0414 1.0000 Uani . . . . . .
C210 C 0.70873(7) 0.08434(17) 0.35578(14) 0.0364 1.0000 Uani . . . . . .
C211 C 0.71622(8) 0.14382(18) 0.41804(15) 0.0429 1.0000 Uani . . . . . .
C212 C 0.71216(8) 0.23097(18) 0.40181(16) 0.0425 1.0000 Uani . . . . . .
C213 C 0.70119(7) 0.25803(17) 0.32425(16) 0.0377 1.0000 Uani . . . . . .
C214 C 0.69327(7) 0.19721(15) 0.26342(14) 0.0318 1.0000 Uani . . . . . .
C216 C 0.68471(7) 0.22878(16) 0.18050(15) 0.0338 1.0000 Uani . . . . . .
C218 C 0.61344(7) 0.28396(15) 0.13201(15) 0.0330 1.0000 Uani . . . . . .
C220 C 0.57241(7) 0.28250(15) 0.06284(15) 0.0322 1.0000 Uani . . . . . .
C221 C 0.53648(8) 0.31857(15) 0.07094(15) 0.0341 1.0000 Uani . . . . . .
C222 C 0.49844(8) 0.31992(15) 0.00586(15) 0.0329 1.0000 Uani . . . . . .
C224 C 0.42815(9) 0.3489(2) -0.08713(16) 0.0525 1.0000 Uani . . . . . .
C225 C 0.45147(8) 0.29259(16) -0.12918(16) 0.0395 1.0000 Uani . . . . . .
C226 C 0.45150(10) 0.3376(3) -0.20329(18) 0.0645 1.0000 Uani . . . . . .
C227 C 0.43072(11) 0.2027(2) -0.1472(2) 0.0700 1.0000 Uani . . . . . .
C228 C 0.49589(7) 0.28582(15) -0.06683(15) 0.0333 1.0000 Uani . . . . . .
C229 C 0.53195(8) 0.25043(17) -0.07505(15) 0.0402 1.0000 Uani . . . . . .
C230 C 0.57018(8) 0.24897(17) -0.01013(16) 0.0399 1.0000 Uani . . . . . .
C500 C 0.3144(3) 0.2269(8) 0.5529(5) 0.0806 0.741(4) Uani D U P . . .
C510 C 0.2752(8) 0.2539(15) 0.4671(16) 0.1682 0.259(4) Uani D U P . . .
H1021 H 0.21860 -0.02660 0.18364 0.0440 1.0000 Uiso R . . . . .
H1031 H 0.15254 -0.01221 0.1999 0.0563 1.0000 Uiso R . . . . .
H1041 H 0.15182 0.0348 0.3257 0.0690 1.0000 Uiso R . . . . .
H1051 H 0.21646 0.06378 0.43248 0.0632 1.0000 Uiso R . . . . .
H1091 H 0.37324 0.05856 0.50691 0.0413 1.0000 Uiso R . . . . .
H1111 H 0.45017 0.06253 0.51184 0.0468 1.0000 Uiso R . . . . .
H1121 H 0.49779 0.05715 0.44142 0.0534 1.0000 Uiso R . . . . .
H1131 H 0.47004 0.02293 0.30303 0.0539 1.0000 Uiso R . . . . .
H1161 H 0.41334 -0.04758 0.19630 0.0508 1.0000 Uiso R . . . . .
H1162 H 0.36394 -0.04046 0.19004 0.0508 1.0000 Uiso R . . . . .
H1211 H 0.45123 0.17782 0.04496 0.0395 1.0000 Uiso R . . . . .
H1241 H 0.48679 0.46073 0.0775 0.0628 1.0000 Uiso R . . . . .
H1242 H 0.45365 0.49315 -0.0093 0.0628 1.0000 Uiso R . . . . .
H1261 H 0.35838 0.4959 0.0309 0.0696 1.0000 Uiso R . . . . .
H1262 H 0.38475 0.5490 -0.0144 0.0696 1.0000 Uiso R . . . . .
H1263 H 0.37060 0.4483 -0.0386 0.0696 1.0000 Uiso R . . . . .
H1271 H 0.41257 0.5250 0.1614 0.0760 1.0000 Uiso R . . . . .
H1272 H 0.44230 0.5793 0.1239 0.0760 1.0000 Uiso R . . . . .
H1273 H 0.46226 0.4971 0.1831 0.0760 1.0000 Uiso R . . . . .
H1291 H 0.38526 0.37745 0.16846 0.0538 1.0000 Uiso R . . . . .
H1301 H 0.38339 0.22528 0.19130 0.0506 1.0000 Uiso R . . . . .
H2021 H 0.66233 -0.11077 0.04957 0.0439 1.0000 Uiso R . . . . .
H2031 H 0.66620 -0.26092 0.02515 0.0518 1.0000 Uiso R . . . . .
H2041 H 0.69164 -0.35922 0.13655 0.0533 1.0000 Uiso R . . . . .
H2051 H 0.70957 -0.30474 0.26732 0.0525 1.0000 Uiso R . . . . .
H2091 H 0.72420 -0.03331 0.42319 0.0467 1.0000 Uiso R . . . . .
H2111 H 0.72449 0.12276 0.47404 0.0496 1.0000 Uiso R . . . . .
H2121 H 0.71709 0.27427 0.44555 0.0497 1.0000 Uiso R . . . . .
H2131 H 0.69891 0.32154 0.31154 0.0445 1.0000 Uiso R . . . . .
H2161 H 0.70251 0.19368 0.15793 0.0396 1.0000 Uiso DR . . . . .
H2162 H 0.69342 0.29122 0.18365 0.0396 1.0000 Uiso R . . . . .
H2211 H 0.53805 0.34325 0.12312 0.0416 1.0000 Uiso R . . . . .
H2241 H 0.42304 0.4083 -0.11138 0.0632 1.0000 Uiso R . . . . .
H2242 H 0.40024 0.3213 -0.09359 0.0632 1.0000 Uiso R . . . . .
H2261 H 0.46666 0.3005 -0.22988 0.0773 1.0000 Uiso R . . . . .
H2262 H 0.46639 0.3948 -0.18864 0.0773 1.0000 Uiso R . . . . .
H2263 H 0.42146 0.3472 -0.24047 0.0773 1.0000 Uiso R . . . . .
H2271 H 0.44585 0.1664 -0.1744 0.0758 1.0000 Uiso R . . . . .
H2272 H 0.43264 0.1740 -0.0964 0.0758 1.0000 Uiso R . . . . .
H2273 H 0.40010 0.2090 -0.1827 0.0758 1.0000 Uiso R . . . . .
H2291 H 0.53037 0.22620 -0.12738 0.0479 1.0000 Uiso R . . . . .
H2301 H 0.59622 0.22372 -0.01579 0.0481 1.0000 Uiso R . . . . .
H5001 H 0.2927 0.2261 0.5785 0.0985 0.741 Uiso R . . . . .
H5002 H 0.3144 0.1695 0.5269 0.0985 0.741 Uiso R . . . . .
H5101 H 0.2491 0.2616 0.4800 0.1913 0.259 Uiso R . . . . .
H5102 H 0.2682 0.2179 0.4178 0.1913 0.259 Uiso DR . . . . .
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_IV_Table_2.2B
'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_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.120
-9 0 -3 0.136
1 -1 0 0.121
1 1 0 0.118
0 0 1 0.020
2 0 -3 0.073
-1 1 3 0.024
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
N215 5_655 Fe1 . N201 5_655 160.93(8) yes
N215 5_655 Fe1 . N208 5_655 81.31(8) yes
N201 5_655 Fe1 . N208 5_655 79.63(9) yes
N215 5_655 Fe1 . N101 . 91.47(7) yes
N201 5_655 Fe1 . N101 . 89.51(8) yes
N208 5_655 Fe1 . N101 . 93.94(8) yes
N215 5_655 Fe1 . N108 . 107.88(8) yes
N201 5_655 Fe1 . N108 . 91.03(8) yes
N208 5_655 Fe1 . N108 . 168.71(9) yes
N101 . Fe1 . N108 . 79.54(8) yes
N215 5_655 Fe1 . N115 . 92.08(7) yes
N201 5_655 Fe1 . N115 . 93.38(7) yes
N208 5_655 Fe1 . N115 . 105.73(8) yes
N101 . Fe1 . N115 . 160.32(8) yes
N108 . Fe1 . N115 . 80.95(8) yes
C116 . O117 . C118 . 117.87(18) yes
C216 . O217 . C218 . 117.31(18) yes
Fe1 . N101 . C102 . 129.09(18) yes
Fe1 . N101 . C106 . 111.77(16) yes
C102 . N101 . C106 . 119.1(2) yes
N108 . N107 . C106 . 108.58(19) yes
N107 . N108 . Fe1 . 120.64(15) yes
N107 . N108 . C109 . 120.0(2) yes
Fe1 . N108 . C109 . 118.51(16) yes
Fe1 . N115 . C110 . 109.34(15) yes
Fe1 . N115 . C114 . 133.84(16) yes
C110 . N115 . C114 . 116.80(19) yes
Fe1 5_655 N201 . C202 . 130.30(17) yes
Fe1 5_655 N201 . C206 . 111.11(16) yes
C202 . N201 . C206 . 118.4(2) yes
N208 . N207 . C206 . 109.3(2) yes
N207 . N208 . Fe1 5_655 120.51(17) yes
N207 . N208 . C209 . 120.9(2) yes
Fe1 5_655 N208 . C209 . 118.45(17) yes
Fe1 5_655 N215 . C210 . 109.82(16) yes
Fe1 5_655 N215 . C214 . 132.85(16) yes
C210 . N215 . C214 . 117.3(2) yes
N101 . C102 . C103 . 122.7(3) yes
N101 . C102 . H1021 . 118.664 no
C103 . C102 . H1021 . 118.664 no
C102 . C103 . C104 . 118.4(3) yes
C102 . C103 . H1031 . 120.797 no
C104 . C103 . H1031 . 120.796 no
C103 . C104 . C105 . 120.6(3) yes
C103 . C104 . H1041 . 119.690 no
C105 . C104 . H1041 . 119.690 no
C104 . C105 . C106 . 119.2(3) yes
C104 . C105 . H1051 . 120.411 no
C106 . C105 . H1051 . 120.411 no
C105 . C106 . N101 . 120.0(2) yes
C105 . C106 . N107 . 120.7(2) yes
N101 . C106 . N107 . 119.3(2) yes
N108 . C109 . C110 . 114.5(2) yes
N108 . C109 . H1091 . 122.760 no
C110 . C109 . H1091 . 122.760 no
C109 . C110 . N115 . 115.7(2) yes
C109 . C110 . C111 . 121.8(2) yes
N115 . C110 . C111 . 122.5(2) yes
C110 . C111 . C112 . 119.2(3) yes
C110 . C111 . H1111 . 120.412 no
C112 . C111 . H1111 . 120.412 no
C111 . C112 . C113 . 118.9(2) yes
C111 . C112 . H1121 . 120.548 no
C113 . C112 . H1121 . 120.548 no
C112 . C113 . C114 . 119.8(3) yes
C112 . C113 . H1131 . 120.092 no
C114 . C113 . H1131 . 120.093 no
C113 . C114 . N115 . 122.8(2) yes
C113 . C114 . C116 . 116.5(2) yes
N115 . C114 . C116 . 120.7(2) yes
C114 . C116 . O117 . 106.8(2) yes
C114 . C116 . H1161 . 110.135 no
O117 . C116 . H1161 . 110.135 no
C114 . C116 . H1162 . 110.135 no
O117 . C116 . H1162 . 110.135 no
H1161 . C116 . H1162 . 109.467 no
O117 . C118 . O119 . 123.7(2) yes
O117 . C118 . C120 . 111.1(2) yes
O119 . C118 . C120 . 125.3(2) yes
C118 . C120 . C121 . 119.3(2) yes
C118 . C120 . C130 . 121.0(2) yes
C121 . C120 . C130 . 119.6(2) yes
C120 . C121 . C122 . 119.4(2) yes
C120 . C121 . H1211 . 120.313 no
C122 . C121 . H1211 . 120.313 no
C121 . C122 . C123 . 129.1(2) yes
C121 . C122 . C128 . 120.7(2) yes
C123 . C122 . C128 . 110.2(2) yes
C122 . C123 . C124 . 101.3(2) yes
C122 . C123 . C222 . 113.3(2) yes
C124 . C123 . C222 . 114.1(2) yes
C122 . C123 . C224 . 113.3(2) yes
C124 . C123 . C224 . 113.0(2) yes
C222 . C123 . C224 . 102.4(2) yes
C123 . C124 . C125 . 107.1(2) yes
C123 . C124 . H1241 . 110.061 no
C125 . C124 . H1241 . 110.060 no
C123 . C124 . H1242 . 110.061 no
C125 . C124 . H1242 . 110.061 no
H1241 . C124 . H1242 . 109.467 no
C124 . C125 . C126 . 112.1(3) yes
C124 . C125 . C127 . 111.3(2) yes
C126 . C125 . C127 . 109.8(2) yes
C124 . C125 . C128 . 100.89(19) yes
C126 . C125 . C128 . 110.0(2) yes
C127 . C125 . C128 . 112.6(3) yes
C125 . C126 . H1261 . 109.466 no
C125 . C126 . H1262 . 109.467 no
H1261 . C126 . H1262 . 109.476 no
C125 . C126 . H1263 . 109.467 no
H1261 . C126 . H1263 . 109.475 no
H1262 . C126 . H1263 . 109.476 no
C125 . C127 . H1271 . 109.467 no
C125 . C127 . H1272 . 109.467 no
H1271 . C127 . H1272 . 109.475 no
C125 . C127 . H1273 . 109.467 no
H1271 . C127 . H1273 . 109.476 no
H1272 . C127 . H1273 . 109.476 no
C125 . C128 . C122 . 112.2(2) yes
C125 . C128 . C129 . 127.6(2) yes
C122 . C128 . C129 . 120.2(2) yes
C128 . C129 . C130 . 119.3(2) yes
C128 . C129 . H1291 . 120.364 no
C130 . C129 . H1291 . 120.364 no
C120 . C130 . C129 . 120.8(2) yes
C120 . C130 . H1301 . 119.579 no
C129 . C130 . H1301 . 119.580 no
N201 . C202 . C203 . 123.5(2) yes
N201 . C202 . H2021 . 118.233 no
C203 . C202 . H2021 . 118.234 no
C202 . C203 . C204 . 118.3(3) yes
C202 . C203 . H2031 . 120.874 no
C204 . C203 . H2031 . 120.874 no
C203 . C204 . C205 . 119.8(2) yes
C203 . C204 . H2041 . 120.115 no
C205 . C204 . H2041 . 120.115 no
C204 . C205 . C206 . 119.9(3) yes
C204 . C205 . H2051 . 120.072 no
C206 . C205 . H2051 . 120.072 no
C205 . C206 . N201 . 120.1(2) yes
C205 . C206 . N207 . 120.6(2) yes
N201 . C206 . N207 . 119.3(2) yes
N208 . C209 . C210 . 114.8(2) yes
N208 . C209 . H2091 . 122.620 no
C210 . C209 . H2091 . 122.620 no
C209 . C210 . N215 . 115.6(2) yes
C209 . C210 . C211 . 122.5(2) yes
N215 . C210 . C211 . 122.0(2) yes
C210 . C211 . C212 . 119.6(2) yes
C210 . C211 . H2111 . 120.208 no
C212 . C211 . H2111 . 120.208 no
C211 . C212 . C213 . 118.9(2) yes
C211 . C212 . H2121 . 120.562 no
C213 . C212 . H2121 . 120.562 no
C212 . C213 . C214 . 120.2(2) yes
C212 . C213 . H2131 . 119.905 no
C214 . C213 . H2131 . 119.905 no
C213 . C214 . N215 . 122.0(2) yes
C213 . C214 . C216 . 118.8(2) yes
N215 . C214 . C216 . 119.0(2) yes
C214 . C216 . O217 . 115.09(18) yes
C214 . C216 . H2161 . 108.051 no
O217 . C216 . H2161 . 108.050 no
C214 . C216 . H2162 . 108.051 no
O217 . C216 . H2162 . 108.050 no
H2161 . C216 . H2162 . 109.466 no
O217 . C218 . O219 . 123.7(2) yes
O217 . C218 . C220 . 112.0(2) yes
O219 . C218 . C220 . 124.3(2) yes
C218 . C220 . C221 . 119.0(2) yes
C218 . C220 . C230 . 120.8(2) yes
C221 . C220 . C230 . 120.2(2) yes
C220 . C221 . C222 . 119.2(2) yes
C220 . C221 . H2211 . 120.392 no
C222 . C221 . H2211 . 120.392 no
C123 . C222 . C221 . 127.3(2) yes
C123 . C222 . C228 . 111.8(2) yes
C221 . C222 . C228 . 120.9(2) yes
C123 . C224 . C225 . 109.6(2) yes
C123 . C224 . H2241 . 109.453 no
C225 . C224 . H2241 . 109.452 no
C123 . C224 . H2242 . 109.452 no
C225 . C224 . H2242 . 109.452 no
H2241 . C224 . H2242 . 109.467 no
C224 . C225 . C226 . 110.3(2) yes
C224 . C225 . C227 . 109.6(3) yes
C226 . C225 . C227 . 112.0(3) yes
C224 . C225 . C228 . 102.5(2) yes
C226 . C225 . C228 . 111.7(2) yes
C227 . C225 . C228 . 110.3(2) yes
C225 . C226 . H2261 . 109.467 no
C225 . C226 . H2262 . 109.466 no
H2261 . C226 . H2262 . 109.475 no
C225 . C226 . H2263 . 109.467 no
H2261 . C226 . H2263 . 109.476 no
H2262 . C226 . H2263 . 109.476 no
C225 . C227 . H2271 . 109.467 no
C225 . C227 . H2272 . 109.467 no
H2271 . C227 . H2272 . 109.476 no
C225 . C227 . H2273 . 109.467 no
H2271 . C227 . H2273 . 109.475 no
H2272 . C227 . H2273 . 109.476 no
C225 . C228 . C222 . 112.3(2) yes
C225 . C228 . C229 . 127.9(2) yes
C222 . C228 . C229 . 119.8(2) yes
C228 . C229 . C230 . 119.6(2) yes
C228 . C229 . H2291 . 120.213 no
C230 . C229 . H2291 . 120.213 no
C220 . C230 . C229 . 120.3(2) yes
C220 . C230 . H2301 . 119.859 no
C229 . C230 . H2301 . 119.859 no
Cl2 . C500 . Cl1 . 112.8(5) yes
Cl2 . C500 . H5001 . 108.632 no
Cl1 . C500 . H5001 . 108.633 no
Cl2 . C500 . H5002 . 108.638 no
Cl1 . C500 . H5002 . 108.639 no
H5001 . C500 . H5002 . 109.467 no
Cl11 . C510 . Cl12 . 109.3(12) yes
Cl11 . C510 . H5101 . 109.470 no
Cl12 . C510 . H5101 . 109.480 no
Cl11 . C510 . H5102 . 109.561 no
Cl12 . C510 . H5102 . 109.563 no
H5101 . C510 . H5102 . 109.467 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 . N215 5_655 2.058(2) yes
Fe1 . N201 5_655 1.969(2) yes
Fe1 . N208 5_655 1.884(2) yes
Fe1 . N101 . 1.9604(19) yes
Fe1 . N108 . 1.8881(19) yes
Fe1 . N115 . 2.0667(18) yes
Cl1 . C500 . 1.730(9) yes
Cl2 . C500 . 1.743(10) yes
Cl11 . C510 . 1.747(17) yes
Cl12 . C510 . 1.732(17) yes
O117 . C116 . 1.454(3) yes
O117 . C118 . 1.351(3) yes
O119 . C118 . 1.202(3) yes
O217 . C216 . 1.453(3) yes
O217 . C218 . 1.347(3) yes
O219 . C218 . 1.207(3) yes
N101 . C102 . 1.351(3) yes
N101 . C106 . 1.370(3) yes
N107 . N108 . 1.360(3) yes
N107 . C106 . 1.355(3) yes
N108 . C109 . 1.305(3) yes
N115 . C110 . 1.374(3) yes
N115 . C114 . 1.349(3) yes
N201 . C202 . 1.346(3) yes
N201 . C206 . 1.373(3) yes
N207 . N208 . 1.351(3) yes
N207 . C206 . 1.349(4) yes
N208 . C209 . 1.318(3) yes
N215 . C210 . 1.375(3) yes
N215 . C214 . 1.355(3) yes
C102 . C103 . 1.372(4) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.389(5) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.361(4) yes
C104 . H1041 . 1.000 no
C105 . C106 . 1.415(4) yes
C105 . H1051 . 1.000 no
C109 . C110 . 1.431(4) yes
C109 . H1091 . 1.000 no
C110 . C111 . 1.401(3) yes
C111 . C112 . 1.377(4) yes
C111 . H1111 . 1.000 no
C112 . C113 . 1.376(4) yes
C112 . H1121 . 1.000 no
C113 . C114 . 1.395(3) yes
C113 . H1131 . 1.000 no
C114 . C116 . 1.502(4) yes
C116 . H1161 . 1.000 no
C116 . H1162 . 1.000 no
C118 . C120 . 1.480(4) yes
C120 . C121 . 1.396(3) yes
C120 . C130 . 1.401(3) yes
C121 . C122 . 1.383(3) yes
C121 . H1211 . 1.000 no
C122 . C123 . 1.527(3) yes
C122 . C128 . 1.395(3) yes
C123 . C124 . 1.552(4) yes
C123 . C222 . 1.522(3) yes
C123 . C224 . 1.546(4) yes
C124 . C125 . 1.550(4) yes
C124 . H1241 . 1.000 no
C124 . H1242 . 1.000 no
C125 . C126 . 1.540(4) yes
C125 . C127 . 1.523(4) yes
C125 . C128 . 1.518(4) yes
C126 . H1261 . 1.000 no
C126 . H1262 . 1.000 no
C126 . H1263 . 1.000 no
C127 . H1271 . 1.000 no
C127 . H1272 . 1.000 no
C127 . H1273 . 1.000 no
C128 . C129 . 1.390(4) yes
C129 . C130 . 1.382(4) yes
C129 . H1291 . 1.000 no
C130 . H1301 . 1.000 no
C202 . C203 . 1.378(4) yes
C202 . H2021 . 1.000 no
C203 . C204 . 1.395(4) yes
C203 . H2031 . 1.000 no
C204 . C205 . 1.365(4) yes
C204 . H2041 . 1.000 no
C205 . C206 . 1.415(4) yes
C205 . H2051 . 1.000 no
C209 . C210 . 1.424(4) yes
C209 . H2091 . 1.000 no
C210 . C211 . 1.400(4) yes
C211 . C212 . 1.368(4) yes
C211 . H2111 . 1.000 no
C212 . C213 . 1.376(4) yes
C212 . H2121 . 1.000 no
C213 . C214 . 1.393(3) yes
C213 . H2131 . 1.000 no
C214 . C216 . 1.499(3) yes
C216 . H2161 . 1.000 no
C216 . H2162 . 1.000 no
C218 . C220 . 1.486(3) yes
C220 . C221 . 1.390(3) yes
C220 . C230 . 1.392(4) yes
C221 . C222 . 1.386(4) yes
C221 . H2211 . 1.000 no
C222 . C228 . 1.388(4) yes
C224 . C225 . 1.546(4) yes
C224 . H2241 . 1.000 no
C224 . H2242 . 1.000 no
C225 . C226 . 1.508(4) yes
C225 . C227 . 1.530(4) yes
C225 . C228 . 1.512(3) yes
C226 . H2261 . 1.000 no
C226 . H2262 . 1.000 no
C226 . H2263 . 1.000 no
C227 . H2271 . 1.000 no
C227 . H2272 . 1.000 no
C227 . H2273 . 1.000 no
C228 . C229 . 1.390(3) yes
C229 . C230 . 1.388(4) yes
C229 . H2291 . 1.000 no
C230 . H2301 . 1.000 no
C500 . C510 . 1.68(3) yes
C500 . H5001 . 1.000 no
C500 . H5002 . 1.000 no
C510 . H5101 . 1.000 no
C510 . H5102 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 N207 3.475(3) . 2_656 no
Cl1 C230 3.564(4) . 5_655 no
Cl2 C510 3.18(3) . 4_556 no
Cl2 C216 3.349(4) . 5_655 no
Cl2 O217 3.493(3) . 5_655 no
Cl2 N207 3.587(2) . 3_455 no
Cl11 N107 3.02(2) . . no
Cl11 C510 3.03(3) . 4_556 no
Cl11 N207 3.16(2) . 2_656 no
Cl12 N207 3.097(8) . 3_455 no
Cl12 C209 3.330(9) . 3_455 no
Cl12 C216 3.36(1) . 5_655 no
Cl12 N208 3.524(8) . 3_455 no
Cl12 C105 3.55(1) . 4_556 no
Cl12 C510 3.59(3) . 4_556 no
O119 C111 3.424(4) . 6_554 no
O219 C103 3.165(3) . 3 no
N107 C510 3.26(2) . . no
N107 C500 3.39(1) . . no
N207 C500 3.18(1) . 2_656 no
N207 C510 3.35(2) . 3_545 no
C111 C112 3.530(3) . 2_656 no
C112 C112 3.423(5) . 2_656 no
C114 C227 3.437(4) . 6 no
C127 C226 3.454(5) . 6_565 no
C205 C214 3.565(4) . 7_645 no
C212 C212 3.577(5) . 4_656 no
C216 C510 3.43(3) . 5_655 no
C500 C510 2.93(3) . 4_556 no
C510 C510 2.41(6) . 4_556 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Fe1 N101 C102 C103 . . . . 179.5(2) no
Fe1 N101 C106 N107 . . . . 0.8(3) no
Fe1 N101 C106 C105 . . . . -179.5(2) no
Fe1 N108 N107 C106 . . . . -3.7(3) no
Fe1 N108 C109 C110 . . . . 11.0(3) no
Fe1 N115 C110 C109 . . . . -2.2(2) no
Fe1 N115 C110 C111 . . . . -179.5(2) no
Fe1 N115 C114 C113 . . . . 176.5(2) no
Fe1 N115 C114 C116 . . . . -0.1(3) no
Fe1 N201 C202 C203 . 5_655 5_655 5_655 175.1(2) no
Fe1 N201 C206 N207 . 5_655 5_655 5_655 3.2(3) no
Fe1 N201 C206 C205 . 5_655 5_655 5_655 -176.1(2) no
Fe1 N208 N207 C206 . 5_655 5_655 5_655 -3.0(3) no
Fe1 N208 C209 C210 . 5_655 5_655 5_655 2.3(3) no
Fe1 N215 C210 C209 . 5_655 5_655 5_655 2.6(3) no
Fe1 N215 C210 C211 . 5_655 5_655 5_655 -177.7(2) no
Fe1 N215 C214 C213 . 5_655 5_655 5_655 179.0(2) no
Fe1 N215 C214 C216 . 5_655 5_655 5_655 -6.1(3) no
O117 C116 C114 N115 . . . . 96.3(3) no
O117 C116 C114 C113 . . . . -80.5(3) no
O117 C118 C120 C121 . . . . -162.7(2) no
O117 C118 C120 C130 . . . . 20.8(3) no
O119 C118 O117 C116 . . . . 16.8(3) no
O119 C118 C120 C121 . . . . 17.6(3) no
O119 C118 C120 C130 . . . . -158.9(2) no
O217 C216 C214 N215 . . . . 78.6(3) no
O217 C216 C214 C213 . . . . -106.4(2) no
O217 C218 C220 C221 . . . . 157.9(2) no
O217 C218 C220 C230 . . . . -24.9(3) no
O219 C218 O217 C216 . . . . -13.0(4) no
O219 C218 C220 C221 . . . . -22.2(4) no
O219 C218 C220 C230 . . . . 155.0(3) no
N101 Fe1 N108 N107 . . . . 3.4(2) no
N101 Fe1 N108 C109 . . . . 173.0(2) no
N101 Fe1 N115 C110 . . . . 13.5(3) no
N101 Fe1 N115 C114 . . . . -164.7(2) no
N101 Fe1 N201 C202 . . 5_655 5_655 -84.9(2) no
N101 Fe1 N201 C206 . . 5_655 5_655 90.6(2) no
N101 Fe1 N208 N207 . . 5_655 5_655 -85.0(2) no
N101 Fe1 N208 C209 . . 5_655 5_655 90.2(2) no
N101 Fe1 N215 C210 . . 5_655 5_655 -94.9(2) no
N101 Fe1 N215 C214 . . 5_655 5_655 84.2(2) no
N101 C102 C103 C104 . . . . -0.5(4) no
N101 C106 N107 N108 . . . . 1.6(3) no
N101 C106 C105 C104 . . . . -0.2(4) no
N107 N108 Fe1 N115 . . . . -179.2(2) no
N107 N108 Fe1 N201 . . . 5_655 -85.9(2) no
N107 N108 Fe1 N208 . . . 5_655 -52.0(5) no
N107 N108 Fe1 N215 . . . 5_655 91.6(2) no
N107 N108 C109 C110 . . . . -179.4(2) no
N107 C106 N101 C102 . . . . 179.3(2) no
N107 C106 C105 C104 . . . . 179.5(3) no
N108 Fe1 N101 C102 . . . . 179.6(2) no
N108 Fe1 N101 C106 . . . . -2.1(2) no
N108 Fe1 N115 C110 . . . . 6.0(1) no
N108 Fe1 N115 C114 . . . . -172.2(2) no
N108 Fe1 N201 C202 . . 5_655 5_655 -5.3(2) no
N108 Fe1 N201 C206 . . 5_655 5_655 170.1(2) no
N108 Fe1 N208 N207 . . 5_655 5_655 -30.8(5) no
N108 Fe1 N208 C209 . . 5_655 5_655 144.5(4) no
N108 Fe1 N215 C210 . . 5_655 5_655 -174.4(2) no
N108 Fe1 N215 C214 . . 5_655 5_655 4.7(2) no
N108 N107 C106 C105 . . . . -178.0(2) no
N108 C109 C110 N115 . . . . -5.1(3) no
N108 C109 C110 C111 . . . . 172.2(2) no
N115 Fe1 N101 C102 . . . . 172.0(2) no
N115 Fe1 N101 C106 . . . . -9.7(3) no
N115 Fe1 N108 C109 . . . . -9.6(2) no
N115 Fe1 N201 C202 . . 5_655 5_655 75.7(2) no
N115 Fe1 N201 C206 . . 5_655 5_655 -108.9(2) no
N115 Fe1 N208 N207 . . 5_655 5_655 94.4(2) no
N115 Fe1 N208 C209 . . 5_655 5_655 -90.4(2) no
N115 Fe1 N215 C210 . . 5_655 5_655 104.5(2) no
N115 Fe1 N215 C214 . . 5_655 5_655 -76.4(2) no
N115 C110 C111 C112 . . . . 2.9(4) no
N115 C114 C113 C112 . . . . 2.4(4) no
N201 Fe1 N101 C102 . 5_655 5_655 5_655 -89.3(2) no
N201 Fe1 N101 C106 . 5_655 5_655 5_655 89.0(2) no
N201 Fe1 N108 C109 . 5_655 5_655 5_655 83.7(2) no
N201 Fe1 N115 C110 . 5_655 5_655 5_655 -84.5(2) no
N201 Fe1 N115 C114 . 5_655 5_655 5_655 97.3(2) no
N201 Fe1 N208 N207 . 5_655 . . 3.8(2) no
N201 Fe1 N208 C209 . 5_655 . . 179.0(2) no
N201 Fe1 N215 C210 . 5_655 . . -2.1(4) no
N201 Fe1 N215 C214 . 5_655 . . 177.0(2) no
N201 C202 C203 C204 . . . . -0.5(4) no
N201 C206 N207 N208 . . . . -0.4(3) no
N201 C206 C205 C204 . . . . 0.7(4) no
N207 N208 Fe1 N215 . . 5_655 . -175.9(2) no
N207 N208 C209 C210 . . . . 177.5(2) no
N207 C206 N201 C202 . . . . 179.2(2) no
N207 C206 C205 C204 . . . . -178.6(3) no
N208 Fe1 N101 C102 . 5_655 5_655 5_655 -9.7(2) no
N208 Fe1 N101 C106 . 5_655 5_655 5_655 168.6(2) no
N208 Fe1 N108 C109 . 5_655 5_655 5_655 117.6(4) no
N208 Fe1 N115 C110 . 5_655 5_655 5_655 -164.7(1) no
N208 Fe1 N115 C114 . 5_655 5_655 5_655 17.1(2) no
N208 Fe1 N201 C202 . 5_655 . . -179.0(2) no
N208 Fe1 N201 C206 . 5_655 . . -3.5(2) no
N208 Fe1 N215 C210 . 5_655 . . -1.1(2) no
N208 Fe1 N215 C214 . 5_655 . . 178.0(2) no
N208 N207 C206 C205 . . . . 178.9(2) no
N208 C209 C210 N215 . . . . -3.3(3) no
N208 C209 C210 C211 . . . . 177.0(2) no
N215 Fe1 N101 C102 . 5_655 5_655 5_655 71.7(2) no
N215 Fe1 N101 C106 . 5_655 5_655 5_655 -110.1(2) no
N215 Fe1 N108 C109 . 5_655 5_655 5_655 -98.9(2) no
N215 Fe1 N115 C110 . 5_655 5_655 5_655 113.7(2) no
N215 Fe1 N115 C114 . 5_655 5_655 5_655 -64.5(2) no
N215 Fe1 N201 C202 . 5_655 . . -178.0(2) no
N215 Fe1 N201 C206 . 5_655 . . -2.5(4) no
N215 Fe1 N208 C209 . 5_655 . . -0.7(2) no
N215 C210 C211 C212 . . . . -1.7(4) no
N215 C214 C213 C212 . . . . -0.4(4) no
C102 N101 C106 C105 . . . . -1.0(3) no
C102 C103 C104 C105 . . . . -0.7(4) no
C103 C102 N101 C106 . . . . 1.4(4) no
C103 C104 C105 C106 . . . . 1.1(4) no
C106 N107 N108 C109 . . . . -173.1(2) no
C109 C110 N115 C114 . . . . 176.3(2) no
C109 C110 C111 C112 . . . . -174.3(2) no
C110 N115 C114 C113 . . . . -1.6(3) no
C110 N115 C114 C116 . . . . -178.2(2) no
C110 C111 C112 C113 . . . . -2.1(4) no
C111 C110 N115 C114 . . . . -1.0(3) no
C111 C112 C113 C114 . . . . -0.4(4) no
C112 C113 C114 C116 . . . . 179.1(2) no
C114 C116 O117 C118 . . . . 104.7(2) no
C116 O117 C118 C120 . . . . -162.9(2) no
C118 C120 C121 C122 . . . . -177.7(2) no
C118 C120 C130 C129 . . . . 176.6(2) no
C120 C121 C122 C123 . . . . -178.0(2) no
C120 C121 C122 C128 . . . . 1.3(3) no
C120 C130 C129 C128 . . . . 0.7(3) no
C121 C120 C130 C129 . . . . 0.1(3) no
C121 C122 C123 C124 . . . . -162.4(2) no
C121 C122 C123 C222 . . . . -39.8(3) no
C121 C122 C123 C224 . . . . 76.3(3) no
C121 C122 C128 C125 . . . . 179.2(2) no
C121 C122 C128 C129 . . . . -0.6(3) no
C122 C121 C120 C130 . . . . -1.1(3) no
C122 C123 C124 C125 . . . . -28.1(2) no
C122 C123 C222 C221 . . . . -64.3(3) no
C122 C123 C222 C228 . . . . 115.7(2) no
C122 C123 C224 C225 . . . . -110.7(3) no
C122 C128 C125 C124 . . . . -16.1(2) no
C122 C128 C125 C126 . . . . 102.4(3) no
C122 C128 C125 C127 . . . . -134.9(2) no
C122 C128 C129 C130 . . . . -0.5(3) no
C123 C122 C128 C125 . . . . -1.4(2) no
C123 C122 C128 C129 . . . . 178.9(2) no
C123 C124 C125 C126 . . . . -89.8(3) no
C123 C124 C125 C127 . . . . 146.9(2) no
C123 C124 C125 C128 . . . . 27.2(2) no
C123 C222 C221 C220 . . . . -180.0(2) no
C123 C222 C228 C225 . . . . -0.9(3) no
C123 C222 C228 C229 . . . . 179.4(2) no
C123 C224 C225 C226 . . . . -131.2(2) no
C123 C224 C225 C227 . . . . 105.0(3) no
C123 C224 C225 C228 . . . . -12.2(3) no
C124 C123 C122 C128 . . . . 18.2(2) no
C124 C123 C222 C221 . . . . 50.9(4) no
C124 C123 C222 C228 . . . . -129.1(3) no
C124 C123 C224 C225 . . . . 134.8(3) no
C124 C125 C128 C129 . . . . 163.6(2) no
C125 C124 C123 C222 . . . . -150.2(2) no
C125 C124 C123 C224 . . . . 93.5(3) no
C125 C128 C129 C130 . . . . 179.8(2) no
C126 C125 C128 C129 . . . . -77.9(3) no
C127 C125 C128 C129 . . . . 44.9(3) no
C128 C122 C123 C222 . . . . 140.8(2) no
C128 C122 C123 C224 . . . . -103.1(2) no
C202 N201 C206 C205 . . . . -0.0(4) no
C202 C203 C204 C205 . . . . 1.2(4) no
C203 C202 N201 C206 . . . . -0.0(4) no
C203 C204 C205 C206 . . . . -1.3(4) no
C206 N207 N208 C209 . . . . -178.1(2) no
C209 C210 N215 C214 . . . . -176.6(2) no
C209 C210 C211 C212 . . . . 177.9(3) no
C210 N215 C214 C213 . . . . -1.9(4) no
C210 N215 C214 C216 . . . . 173.0(2) no
C210 C211 C212 C213 . . . . -0.7(4) no
C211 C210 N215 C214 . . . . 3.0(4) no
C211 C212 C213 C214 . . . . 1.7(4) no
C212 C213 C214 C216 . . . . -175.3(2) no
C214 C216 O217 C218 . . . . 78.8(3) no
C216 O217 C218 C220 . . . . 166.9(2) no
C218 C220 C221 C222 . . . . 177.9(2) no
C218 C220 C230 C229 . . . . -178.0(2) no
C220 C221 C222 C228 . . . . 0.0(4) no
C220 C230 C229 C228 . . . . 0.2(4) no
C221 C220 C230 C229 . . . . -0.7(4) no
C221 C222 C123 C224 . . . . 173.3(3) no
C221 C222 C228 C225 . . . . 179.1(2) no
C221 C222 C228 C229 . . . . -0.6(4) no
C222 C123 C224 C225 . . . . 11.7(3) no
C222 C221 C220 C230 . . . . 0.6(4) no
C222 C228 C225 C224 . . . . 8.1(3) no
C222 C228 C225 C226 . . . . 126.2(3) no
C222 C228 C225 C227 . . . . -108.5(3) no
C222 C228 C229 C230 . . . . 0.5(4) no
C224 C123 C222 C228 . . . . -6.7(3) no
C224 C225 C228 C229 . . . . -172.3(3) no
C225 C228 C229 C230 . . . . -179.1(3) no
C226 C225 C228 C229 . . . . -54.2(4) no
C227 C225 C228 C229 . . . . 71.1(4) no
