#------------------------------------------------------------------------------
#$Date: 2026-05-04 15:12:18 +0200 (Mon, 04 May 2026) $
#$Revision: 305707 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720982.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_7720982
loop_
_publ_author_name
'Li, Wenjuan'
'Li, Yuanping'
'Shi, Yanting'
'Xu, Hui'
'Zhu, Linyun'
'Chen, Xinyu'
'Li, Xiaopei'
'Yan, Jianfeng'
'Liu, Lantao'
'Li, Yuanming'
_publ_section_title
;
 One-step synthesis of 1,3- and 1,1'-diarylated ferrocenes toward
 main-chain metallomacrocycles.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5443
_journal_page_last               5447
_journal_paper_doi               10.1039/d6dt00371k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C76 H52 Fe), 2(C H2 Cl2), C6 H12'
_chemical_formula_sum            'C160 H120 Cl4 Fe2'
_chemical_formula_weight         2296.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-10-09 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.6990(10)
_cell_angle_beta                 112.891(2)
_cell_angle_gamma                92.4700(10)
_cell_formula_units_Z            2
_cell_length_a                   18.3002(3)
_cell_length_b                   19.1527(3)
_cell_length_c                   21.2204(4)
_cell_measurement_reflns_used    26246
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      55.1240
_cell_measurement_theta_min      2.1200
_cell_volume                     6319.5(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            79160
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.411
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66459
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1505
_refine_ls_number_reflns         23942
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1096P)²+3.3295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17594
_reflns_number_total             23942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00371k2.cif
_cod_data_source_block           fc[11]cpps
_cod_database_code               7720982
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid bond restraints
 C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3B \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl3A \\sim Cl3B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C13) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C161) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl3B) \\sim Ueq, Uanis(Cl3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(Cl3B)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(Cl3A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C165(H16A,H16B), C170(H17A,H17B), C169(H16C,H16D), C166(H16E,H16F), C168(H16G,
 H16H), C167(H16I,H16J), C161(H16K,H16L), C156(H15C,H15D), C156(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C154(H154), C139(H139), C113(H113), C123(H123), C153(H153),
 C114(H114), C151(H151), C53(H53), C86(H86), C111(H111), C133(H133), C49(H49),
 C31(H31), C48(H48), C80(H80), C30(H30), C34(H34), C87(H87), C39(H39),
 C104(H104), C134(H134), C45(H45), C130(H130), C43(H43), C124(H124), C105(H105),
  C74(H74), C75(H75), C57(H57), C28(H28), C99(H99), C81(H81), C40(H40),
 C98(H98), C96(H96), C50(H50), C21(H21), C27(H27), C95(H95), C125(H125),
 C127(H127), C145(H145), C131(H131), C90(H90), C63(H63), C37(H37), C92(H92),
 C11(H11), C152(H152), C44(H44), C126(H126), C136(H136), C1(H1), C19(H19),
 C91(H91), C18(H18), C68(H68), C78(H78), C146(H146), C22(H22), C110(H110),
 C149(H149), C137(H137), C143(H143), C140(H140), C88(H88), C62(H62), C60(H60),
 C46(H46), C107(H107), C33(H33), C76(H76), C89(H89), C59(H59), C56(H56),
 C25(H25), C116(H116), C119(H119), C12(H12), C36(H36), C13(H13), C51(H51),
 C121(H121), C71(H71), C142(H142), C102(H102), C66(H66), C77(H77), C69(H69),
 C117(H117), C15(H15), C148(H148), C9(H9), C72(H72), C3(H3), C101(H101), C4(H4),
  C65(H65), C128(H128), C24(H24), C108(H108), C14(H14), C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe41 Fe 0.47335(3) 0.84513(3) 0.39245(3) 0.02580(13) Uani 1 1 d . . . . .
Fe11 Fe 0.50150(3) 0.61386(3) 0.12780(3) 0.02648(13) Uani 1 1 d . . . . .
Cl2 Cl -0.14528(8) 0.55253(7) 0.65973(7) 0.0738(4) Uani 1 1 d . . . . .
Cl1 Cl -0.22486(11) 0.75557(12) 0.43007(12) 0.1198(7) Uani 1 1 d . . . . .
Cl Cl -0.22560(16) 0.74073(10) 0.56150(15) 0.1424(9) Uani 1 1 d . . . . .
C47 C 0.3519(2) 0.81494(17) 0.32233(16) 0.0239(7) Uani 1 1 d . . . . .
C129 C 0.4977(2) 0.76645(17) 0.09232(16) 0.0237(7) Uani 1 1 d . . . . .
C54 C 0.2180(2) 0.68343(17) 0.34856(16) 0.0258(7) Uani 1 1 d . . . . .
H54 H 0.216886 0.635448 0.352454 0.031 Uiso 1 1 calc R U . . .
C79 C 1.0336(2) 1.48413(16) 0.12156(18) 0.0268(7) Uani 1 1 d . . . . .
C154 C 1.31988(19) 1.36934(17) 0.04916(17) 0.0249(7) Uani 1 1 d . . . . .
H154 H 1.325341 1.346257 0.004388 0.030 Uiso 1 1 calc R U . . .
C38 C 0.4666(2) 0.54415(17) 0.40073(17) 0.0250(7) Uani 1 1 d . . . . .
C52 C 0.2856(2) 0.78387(17) 0.33398(16) 0.0241(7) Uani 1 1 d . . . . .
C103 C 1.2170(2) 0.84446(18) 0.08095(18) 0.0287(7) Uani 1 1 d . . . . .
C139 C 0.5677(2) 1.10884(18) 0.10344(18) 0.0285(7) Uani 1 1 d . . . . .
H139 H 0.531881 1.136502 0.080570 0.034 Uiso 1 1 calc R U . . .
C85 C 1.3778(2) 1.27125(18) 0.09870(18) 0.0273(7) Uani 1 1 d . . . . .
C122 C 0.4634(2) 0.68726(17) 0.07409(17) 0.0255(7) Uani 1 1 d . . . . .
C138 C 0.6502(2) 1.14027(17) 0.14341(17) 0.0250(7) Uani 1 1 d . . . . .
C147 C 0.8274(2) 1.39154(17) 0.13845(18) 0.0273(7) Uani 1 1 d . . . . .
C113 C 0.7329(2) 0.57302(17) 0.14705(16) 0.0258(7) Uani 1 1 d . . . . .
H113 H 0.714803 0.522425 0.139631 0.031 Uiso 1 1 calc R U . . .
C84 C 1.1875(2) 1.48569(17) 0.11811(18) 0.0279(7) Uani 1 1 d . . . . .
C135 C 0.5881(2) 0.99463(17) 0.12861(17) 0.0256(7) Uani 1 1 d . . . . .
C150 C 0.9580(2) 1.46380(16) 0.12663(17) 0.0262(7) Uani 1 1 d . . . . .
C132 C 0.5558(2) 0.91700(17) 0.11703(17) 0.0256(7) Uani 1 1 d . . . . .
C123 C 0.4798(2) 0.62094(17) 0.02784(17) 0.0275(7) Uani 1 1 d . . . . .
H123 H 0.518074 0.620385 0.007782 0.033 Uiso 1 1 calc R U . . .
C58 C 0.0865(2) 0.68740(18) 0.36029(17) 0.0280(7) Uani 1 1 d . . . . .
C153 C 1.2719(2) 1.42269(17) 0.05404(17) 0.0261(7) Uani 1 1 d . . . . .
H153 H 1.244692 1.435678 0.012540 0.031 Uiso 1 1 calc R U . . .
C114 C 0.7999(2) 0.58981(17) 0.13530(17) 0.0264(7) Uani 1 1 d . . . . .
H114 H 0.827519 0.550762 0.121259 0.032 Uiso 1 1 calc R U . . .
C151 C 0.9550(2) 1.47967(17) 0.19485(18) 0.0292(8) Uani 1 1 d . . . . .
H151 H 0.997941 1.515421 0.238444 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2819(2) 0.71373(17) 0.34055(16) 0.0248(7) Uani 1 1 d . . . . .
H53 H 0.324030 0.686669 0.339482 0.030 Uiso 1 1 calc R U . . .
C144 C 0.7724(2) 1.33880(17) 0.14556(17) 0.0271(7) Uani 1 1 d . . . . .
C94 C 1.2713(2) 0.90735(17) 0.08448(18) 0.0271(7) Uani 1 1 d . . . . .
C86 C 1.1159(2) 1.45381(19) 0.05336(19) 0.0317(8) Uani 1 1 d . . . . .
H86 H 1.118353 1.432202 0.007017 0.038 Uiso 1 1 calc R U . . .
C106 C 0.8966(2) 0.68315(17) 0.12879(17) 0.0289(7) Uani 1 1 d . . . . .
C83 C 1.3606(2) 1.34866(17) 0.10910(17) 0.0254(7) Uani 1 1 d . . . . .
C111 C 0.9675(2) 0.65589(17) 0.14979(17) 0.0278(7) Uani 1 1 d . . . . .
H111 H 0.972103 0.621157 0.173581 0.033 Uiso 1 1 calc R U . . .
C133 C 0.4847(2) 0.89780(17) 0.12212(17) 0.0258(7) Uani 1 1 d . . . . .
H133 H 0.455058 0.935804 0.133658 0.031 Uiso 1 1 calc R U . . .
C49 C 0.3974(2) 0.77148(18) 0.28765(17) 0.0286(7) Uani 1 1 d . . . . .
H49 H 0.390417 0.717876 0.269334 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5265(2) 0.78448(18) 0.45746(18) 0.0283(7) Uani 1 1 d . . . . .
C31 C 0.4538(2) 0.33211(18) 0.34993(18) 0.0283(7) Uani 1 1 d . . . . .
H31 H 0.488525 0.296730 0.348627 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4365(2) 0.46151(17) 0.37587(17) 0.0254(7) Uani 1 1 d . . . . .
C48 C 0.4550(2) 0.82217(19) 0.28515(18) 0.0314(8) Uani 1 1 d . . . . .
H48 H 0.492975 0.808472 0.265166 0.038 Uiso 1 1 calc R U . . .
C93 C 1.3637(2) 1.11958(18) 0.08953(18) 0.0273(7) Uani 1 1 d . . . . .
C80 C 1.3160(2) 1.44838(17) 0.18263(18) 0.0278(7) Uani 1 1 d . . . . .
H80 H 1.319399 1.478993 0.229804 0.033 Uiso 1 1 calc R U . . .
C82 C 1.2628(2) 1.45790(16) 0.11908(17) 0.0245(7) Uani 1 1 d . . . . .
C30 C 0.4855(2) 0.40834(18) 0.37239(17) 0.0268(7) Uani 1 1 d . . . . .
H30 H 0.541190 0.424088 0.385432 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3556(2) 0.43619(18) 0.35528(18) 0.0296(8) Uani 1 1 d . . . . .
H34 H 0.321055 0.471735 0.357197 0.035 Uiso 1 1 calc R U . . .
C87 C 1.1799(2) 1.52705(17) 0.18287(19) 0.0322(8) Uani 1 1 d . . . . .
H87 H 1.226967 1.556276 0.226551 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4357(2) 0.59586(18) 0.44265(18) 0.0295(8) Uani 1 1 d . . . . .
H39 H 0.399704 0.577738 0.458649 0.035 Uiso 1 1 calc R U . . .
C2 C -0.3667(2) 0.21342(19) 0.39163(19) 0.0301(8) Uani 1 1 d . . . . .
C115 C 0.8276(2) 0.66314(18) 0.14371(17) 0.0274(7) Uani 1 1 d . . . . .
C35 C 0.5089(2) 0.70224(17) 0.43929(17) 0.0263(7) Uani 1 1 d . . . . .
C26 C 0.2546(2) 0.09010(17) 0.29442(18) 0.0284(7) Uani 1 1 d . . . . .
C141 C 0.6862(2) 1.21351(17) 0.14768(17) 0.0257(7) Uani 1 1 d . . . . .
C104 C 1.2345(2) 0.82030(17) 0.13978(18) 0.0274(7) Uani 1 1 d . . . . .
H104 H 1.288081 0.833743 0.177794 0.033 Uiso 1 1 calc R U . . .
C134 C 0.4563(2) 0.82396(17) 0.11061(17) 0.0257(7) Uani 1 1 d . . . . .
H134 H 0.408076 0.812503 0.115266 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3822(2) 0.89322(18) 0.34072(18) 0.0295(7) Uani 1 1 d . . . . .
H45 H 0.363259 0.935254 0.364090 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1546(2) 0.72086(17) 0.35116(17) 0.0256(7) Uani 1 1 d . . . . .
C130 C 0.5686(2) 0.78582(18) 0.08697(17) 0.0281(7) Uani 1 1 d . . . . .
H130 H 0.597537 0.747577 0.074077 0.034 Uiso 1 1 calc R U . . .
C97 C 1.3420(2) 1.04418(17) 0.08953(18) 0.0268(7) Uani 1 1 d . . . . .
C112 C 0.6916(2) 0.62887(18) 0.16957(17) 0.0276(7) Uani 1 1 d . . . . .
C43 C 0.4881(2) 0.83844(17) 0.49108(17) 0.0286(7) Uani 1 1 d . . . . .
H43 H 0.445858 0.827115 0.503715 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2027(2) 0.03139(18) 0.29833(18) 0.0302(8) Uani 1 1 d . . . . .
C70 C -0.2813(2) 0.42253(19) 0.38597(19) 0.0316(8) Uani 1 1 d . . . . .
C100 C 1.0953(2) 0.75706(17) 0.08892(17) 0.0294(8) Uani 1 1 d . . . . .
C23 C 0.3368(2) 0.22667(17) 0.30996(17) 0.0268(7) Uani 1 1 d . . . . .
C124 C 0.4026(2) 0.66177(18) 0.09210(18) 0.0283(7) Uani 1 1 d . . . . .
H124 H 0.380455 0.693096 0.122407 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3730(2) 0.30668(17) 0.32949(17) 0.0261(7) Uani 1 1 d . . . . .
C105 C 1.1746(2) 0.77722(17) 0.14314(18) 0.0287(7) Uani 1 1 d . . . . .
H105 H 1.187957 0.761036 0.183234 0.034 Uiso 1 1 calc R U . . .
C74 C -0.3142(2) 0.35416(19) 0.45218(19) 0.0303(8) Uani 1 1 d . . . . .
H74 H -0.312459 0.353932 0.497441 0.036 Uiso 1 1 calc R U . . .
C75 C -0.2810(2) 0.41981(19) 0.45086(19) 0.0315(8) Uani 1 1 d . . . . .
H75 H -0.257401 0.463928 0.495213 0.038 Uiso 1 1 calc R U . . .
C57 C 0.2225(2) 0.82166(18) 0.33580(17) 0.0274(7) Uani 1 1 d . . . . .
H57 H 0.223467 0.869395 0.331403 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3763(2) 0.18609(18) 0.35243(18) 0.0296(7) Uani 1 1 d . . . . .
H28 H 0.431555 0.204632 0.386866 0.035 Uiso 1 1 calc R U . . .
C99 C 1.2751(2) 0.91196(18) 0.02177(18) 0.0287(7) Uani 1 1 d . . . . .
H99 H 1.253285 0.868604 -0.023300 0.034 Uiso 1 1 calc R U . . .
C81 C 1.3637(2) 1.39453(18) 0.17701(18) 0.0292(7) Uani 1 1 d . . . . .
H81 H 1.399532 1.388808 0.220688 0.035 Uiso 1 1 calc R U . . .
C40 C 0.4560(2) 0.67317(18) 0.46166(19) 0.0301(8) Uani 1 1 d . . . . .
H40 H 0.433661 0.706860 0.490246 0.036 Uiso 1 1 calc R U . . .
C98 C 1.3101(2) 0.97860(18) 0.02405(18) 0.0279(7) Uani 1 1 d . . . . .
H98 H 1.312685 0.980192 -0.019308 0.033 Uiso 1 1 calc R U . . .
C7 C -0.3557(2) 0.06576(19) 0.39045(18) 0.0303(8) Uani 1 1 d . . . . .
C96 C 1.3440(2) 1.03741(18) 0.15367(19) 0.0298(8) Uani 1 1 d . . . . .
H96 H 1.369513 1.079462 0.199662 0.036 Uiso 1 1 calc R U . . .
C50 C 0.5230(2) 0.91185(19) 0.50266(18) 0.0340(8) Uani 1 1 d . . . . .
H50 H 0.508302 0.957877 0.524114 0.041 Uiso 1 1 calc R U . . .
C73 C -0.3503(2) 0.28817(19) 0.38776(19) 0.0309(8) Uani 1 1 d . . . . .
C5 C -0.3206(2) -0.00369(19) 0.38164(18) 0.0303(8) Uani 1 1 d . . . . .
C21 C 0.0819(2) -0.06666(19) 0.2401(2) 0.0347(8) Uani 1 1 d . . . . .
H21 H 0.042054 -0.105525 0.196652 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0783(2) -0.05193(18) 0.30779(19) 0.0305(8) Uani 1 1 d . . . . .
C27 C 0.3353(2) 0.11901(18) 0.34465(18) 0.0304(8) Uani 1 1 d . . . . .
H27 H 0.362892 0.092273 0.374195 0.036 Uiso 1 1 calc R U . . .
C95 C 1.3093(2) 0.97023(18) 0.15113(19) 0.0299(7) Uani 1 1 d . . . . .
H95 H 1.311374 0.966891 0.195441 0.036 Uiso 1 1 calc R U . . .
C125 C 0.4278(2) 0.55628(18) 0.01778(18) 0.0314(8) Uani 1 1 d . . . . .
H125 H 0.425419 0.505111 -0.010557 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0050(2) -0.08020(18) 0.31287(19) 0.0321(8) Uani 1 1 d . . . . .
C127 C 0.5735(2) 0.5429(2) 0.16419(19) 0.0334(8) Uani 1 1 d . . . . .
H127 H 0.577985 0.495282 0.134053 0.040 Uiso 1 1 calc R U . . .
C145 C 0.6958(2) 1.29969(18) 0.08878(18) 0.0311(8) Uani 1 1 d . . . . .
H145 H 0.672176 1.315493 0.048650 0.037 Uiso 1 1 calc R U . . .
C120 C 0.6230(2) 0.61459(18) 0.18621(17) 0.0279(7) Uani 1 1 d . . . . .
C131 C 0.5977(2) 0.85909(18) 0.09994(18) 0.0294(7) Uani 1 1 d . . . . .
H131 H 0.647196 0.870725 0.097286 0.035 Uiso 1 1 calc R U . . .
C90 C 1.0409(2) 1.45307(18) 0.05536(18) 0.0305(8) Uani 1 1 d . . . . .
H90 H 0.993303 1.430718 0.010227 0.037 Uiso 1 1 calc R U . . .
C63 C 0.0989(2) 0.63893(19) 0.39851(19) 0.0321(8) Uani 1 1 d . . . . .
H63 H 0.151541 0.629266 0.420236 0.038 Uiso 1 1 calc R U . . .
C37 C 0.5227(2) 0.57363(18) 0.38221(18) 0.0287(7) Uani 1 1 d . . . . .
H37 H 0.547088 0.540149 0.355797 0.034 Uiso 1 1 calc R U . . .
C92 C 1.3212(2) 1.13666(19) 0.02789(18) 0.0310(8) Uani 1 1 d . . . . .
H92 H 1.287124 1.097030 -0.018042 0.037 Uiso 1 1 calc R U . . .
C11 C -0.1398(2) -0.09295(19) 0.26971(18) 0.0336(8) Uani 1 1 d . . . . .
H11 H -0.190471 -0.093823 0.232547 0.040 Uiso 1 1 calc R U . . .
C152 C 0.8916(2) 1.44491(17) 0.20073(18) 0.0291(7) Uani 1 1 d . . . . .
H152 H 0.891678 1.457554 0.248067 0.035 Uiso 1 1 calc R U . . .
C6 C -0.2074(2) -0.08849(17) 0.35150(19) 0.0299(8) Uani 1 1 d . . . . .
C44 C 0.5856(2) 0.82612(19) 0.44727(19) 0.0330(8) Uani 1 1 d . . . . .
H44 H 0.619824 0.805113 0.424935 0.040 Uiso 1 1 calc R U . . .
C126 C 0.3808(2) 0.58117(18) 0.05689(19) 0.0323(8) Uani 1 1 d . . . . .
H126 H 0.341246 0.549742 0.059415 0.039 Uiso 1 1 calc R U . . .
C136 C 0.6697(2) 1.02692(18) 0.16945(19) 0.0317(8) Uani 1 1 d . . . . .
H136 H 0.705502 0.999491 0.192782 0.038 Uiso 1 1 calc R U . . .
C1 C 0.0070(2) -0.09436(18) 0.37387(19) 0.0323(8) Uani 1 1 d . . . . .
H1 H 0.057210 -0.096384 0.409600 0.039 Uiso 1 1 calc R U . . .
C19 C 0.1421(2) 0.00020(19) 0.37117(19) 0.0344(8) Uani 1 1 d . . . . .
H19 H 0.143777 0.008111 0.418412 0.041 Uiso 1 1 calc R U . . .
C91 C 1.1056(2) 1.52614(18) 0.18440(19) 0.0324(8) Uani 1 1 d . . . . .
H91 H 1.102645 1.554782 0.229330 0.039 Uiso 1 1 calc R U . . .
C67 C -0.2275(2) 0.4833(2) 0.3872(2) 0.0346(8) Uani 1 1 d . . . . .
C18 C 0.2035(2) 0.04093(19) 0.36664(19) 0.0335(8) Uani 1 1 d . . . . .
H18 H 0.246621 0.075708 0.410789 0.040 Uiso 1 1 calc R U . . .
C68 C -0.1504(2) 0.5113(2) 0.44462(19) 0.0352(8) Uani 1 1 d . . . . .
H68 H -0.137361 0.498045 0.486502 0.042 Uiso 1 1 calc R U . . .
C78 C 1.4196(2) 1.17922(18) 0.15353(19) 0.0317(8) Uani 1 1 d . . . . .
H78 H 1.453474 1.168728 0.194942 0.038 Uiso 1 1 calc R U . . .
C146 C 0.6539(2) 1.23858(18) 0.08988(18) 0.0300(8) Uani 1 1 d . . . . .
H146 H 0.602149 1.213229 0.050491 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1420(2) -0.02608(18) 0.23459(19) 0.0327(8) Uani 1 1 d . . . . .
H22 H 0.142483 -0.036931 0.187666 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1375(2) -0.10125(17) 0.33315(19) 0.0310(8) Uani 1 1 d . . . . .
C109 C 1.0268(2) 0.72778(17) 0.10030(17) 0.0287(8) Uani 1 1 d . . . . .
C110 C 1.0320(2) 0.67813(17) 0.13693(17) 0.0289(7) Uani 1 1 d . . . . .
H110 H 1.080328 0.659383 0.153196 0.035 Uiso 1 1 calc R U . . .
C149 C 0.8884(2) 1.41781(18) 0.06363(19) 0.0323(8) Uani 1 1 d . . . . .
H149 H 0.884297 1.410926 0.015818 0.039 Uiso 1 1 calc R U . . .
C137 C 0.7005(2) 1.09781(19) 0.17714(19) 0.0329(8) Uani 1 1 d . . . . .
H137 H 0.756771 1.118272 0.205849 0.039 Uiso 1 1 calc R U . . .
C143 C 0.8007(2) 1.31722(18) 0.20576(18) 0.0322(8) Uani 1 1 d . . . . .
H143 H 0.850326 1.345032 0.247097 0.039 Uiso 1 1 calc R U . . .
C140 C 0.5373(2) 1.03783(17) 0.09655(18) 0.0280(7) Uani 1 1 d . . . . .
H140 H 0.480715 1.017960 0.069495 0.034 Uiso 1 1 calc R U . . .
C88 C 1.3281(2) 1.21113(18) 0.03296(18) 0.0319(8) Uani 1 1 d . . . . .
H88 H 1.298063 1.221316 -0.009736 0.038 Uiso 1 1 calc R U . . .
C62 C 0.0352(2) 0.6047(2) 0.4052(2) 0.0362(8) Uani 1 1 d . . . . .
H62 H 0.045169 0.571172 0.430573 0.043 Uiso 1 1 calc R U . . .
C60 C -0.0541(2) 0.66842(19) 0.33918(18) 0.0311(8) Uani 1 1 d . . . . .
H60 H -0.106234 0.679632 0.319015 0.037 Uiso 1 1 calc R U . . .
C46 C 0.4447(2) 0.89678(19) 0.31811(18) 0.0316(8) Uani 1 1 d . . . . .
H46 H 0.475156 0.941845 0.323973 0.038 Uiso 1 1 calc R U . . .
C107 C 0.8914(2) 0.73280(19) 0.09169(19) 0.0328(8) Uani 1 1 d . . . . .
H107 H 0.843424 0.752017 0.075760 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3235(2) 0.36003(19) 0.33184(18) 0.0312(8) Uani 1 1 d . . . . .
H33 H 0.267460 0.344161 0.317319 0.037 Uiso 1 1 calc R U . . .
C76 C -0.3414(2) -0.05850(18) 0.31159(19) 0.0326(8) Uani 1 1 d . . . . .
H76 H -0.394411 -0.067826 0.273545 0.039 Uiso 1 1 calc R U . . .
C61 C -0.0426(2) 0.61810(19) 0.37566(18) 0.0311(8) Uani 1 1 d . . . . .
C89 C 1.4266(2) 1.25311(18) 0.15755(19) 0.0311(8) Uani 1 1 d . . . . .
H89 H 1.465457 1.292145 0.201475 0.037 Uiso 1 1 calc R U . . .
C59 C 0.0091(2) 0.70209(18) 0.33199(17) 0.0288(7) Uani 1 1 d . . . . .
H59 H -0.000649 0.736059 0.307099 0.035 Uiso 1 1 calc R U . . .
C56 C 0.1584(2) 0.79076(17) 0.34393(17) 0.0278(7) Uani 1 1 d . . . . .
H56 H 0.116122 0.817648 0.344611 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2180(2) 0.12657(19) 0.24632(19) 0.0336(8) Uani 1 1 d . . . . .
H25 H 0.164992 0.104897 0.207651 0.040 Uiso 1 1 calc R U . . .
C116 C 0.7859(2) 0.71868(19) 0.1660(2) 0.0389(9) Uani 1 1 d . . . . .
H116 H 0.802944 0.769036 0.172135 0.047 Uiso 1 1 calc R U . . .
C119 C 0.5949(2) 0.6706(2) 0.23056(18) 0.0342(8) Uani 1 1 d . . . . .
H119 H 0.616251 0.723481 0.252710 0.041 Uiso 1 1 calc R U . . .
C12 C -0.0629(2) -0.10553(18) 0.38345(19) 0.0328(8) Uani 1 1 d . . . . .
H12 H -0.059739 -0.116255 0.424891 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5436(2) 0.65101(18) 0.40156(18) 0.0287(7) Uani 1 1 d . . . . .
H36 H 0.582622 0.669298 0.388653 0.034 Uiso 1 1 calc R U . . .
C13 C -0.3237(2) 0.2017(2) 0.45580(19) 0.0377(9) Uani 1 1 d . U . . .
H13 H -0.297219 0.244084 0.501407 0.045 Uiso 1 1 calc R U . . .
C51 C 0.5836(2) 0.9043(2) 0.4766(2) 0.0392(9) Uani 1 1 d . . . . .
H51 H 0.617424 0.944617 0.478365 0.047 Uiso 1 1 calc R U . . .
C121 C 0.5298(2) 0.6340(2) 0.23602(19) 0.0390(9) Uani 1 1 d . . . . .
H121 H 0.500305 0.658093 0.262471 0.047 Uiso 1 1 calc R U . . .
C71 C -0.3258(2) 0.3588(2) 0.32000(19) 0.0350(8) Uani 1 1 d . . . . .
H71 H -0.333359 0.360817 0.273782 0.042 Uiso 1 1 calc R U . . .
C142 C 0.7589(2) 1.25677(18) 0.20732(18) 0.0314(8) Uani 1 1 d . . . . .
H142 H 0.780005 1.244261 0.249820 0.038 Uiso 1 1 calc R U . . .
C64 C -0.1085(2) 0.5784(2) 0.38225(19) 0.0328(8) Uani 1 1 d . . . . .
C102 C 1.1394(2) 0.8160(2) 0.02228(19) 0.0371(9) Uani 1 1 d . . . . .
H102 H 1.127512 0.826046 -0.021207 0.044 Uiso 1 1 calc R U . . .
C66 C -0.2462(2) 0.5081(2) 0.3285(2) 0.0379(9) Uani 1 1 d . . . . .
H66 H -0.299613 0.492988 0.289909 0.045 Uiso 1 1 calc R U . . .
C77 C -0.2853(2) -0.09986(19) 0.2967(2) 0.0351(8) Uani 1 1 d . . . . .
H77 H -0.300371 -0.136543 0.248232 0.042 Uiso 1 1 calc R U . . .
C69 C -0.0921(2) 0.5575(2) 0.4430(2) 0.0366(8) Uani 1 1 d . . . . .
H69 H -0.040011 0.575645 0.483587 0.044 Uiso 1 1 calc R U . . .
C117 C 0.7210(2) 0.70235(19) 0.1792(2) 0.0363(8) Uani 1 1 d . . . . .
H117 H 0.695142 0.742036 0.195499 0.044 Uiso 1 1 calc R U . . .
C15 C -0.0713(2) -0.08357(19) 0.25917(19) 0.0350(8) Uani 1 1 d . . . . .
H15 H -0.075671 -0.079274 0.214572 0.042 Uiso 1 1 calc R U . . .
C148 C 0.8252(2) 1.38215(18) 0.06993(19) 0.0313(8) Uani 1 1 d . . . . .
H148 H 0.779332 1.350563 0.026222 0.038 Uiso 1 1 calc R U . . .
C9 C -0.3182(2) 0.1297(2) 0.45518(19) 0.0381(9) Uani 1 1 d . . . . .
H9 H -0.287939 0.123954 0.500398 0.046 Uiso 1 1 calc R U . . .
C72 C -0.3584(2) 0.2938(2) 0.32174(19) 0.0334(8) Uani 1 1 d . . . . .
H72 H -0.387387 0.251461 0.276506 0.040 Uiso 1 1 calc R U . . .
C3 C -0.2499(2) -0.0051(2) 0.4388(2) 0.0397(9) Uani 1 1 d . . . . .
H3 H -0.239518 0.022981 0.488879 0.048 Uiso 1 1 calc R U . . .
C101 C 1.0805(2) 0.7739(2) 0.02680(19) 0.0359(8) Uani 1 1 d . . . . .
H101 H 1.028179 0.755803 -0.013552 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1947(2) -0.0469(2) 0.42368(19) 0.0364(8) Uani 1 1 d . . . . .
H4 H -0.147142 -0.047051 0.463541 0.044 Uiso 1 1 calc R U . . .
C65 C -0.1876(2) 0.5543(2) 0.3266(2) 0.0364(8) Uani 1 1 d . . . . .
H65 H -0.201522 0.570147 0.286239 0.044 Uiso 1 1 calc R U . . .
C128 C 0.5166(2) 0.5551(2) 0.1949(2) 0.0418(9) Uani 1 1 d . . . . .
H128 H 0.476602 0.517094 0.189084 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2589(2) 0.19390(19) 0.25519(19) 0.0333(8) Uani 1 1 d . . . . .
H24 H 0.232899 0.218501 0.222861 0.040 Uiso 1 1 calc R U . . .
C108 C 0.9550(2) 0.75376(18) 0.07826(19) 0.0336(8) Uani 1 1 d . . . . .
H108 H 0.949647 0.787204 0.053021 0.040 Uiso 1 1 calc R U . . .
C14 C -0.4148(3) 0.1495(2) 0.3296(2) 0.0553(13) Uani 1 1 d . . . . .
H14 H -0.452552 0.155382 0.286835 0.066 Uiso 1 1 calc R U . . .
C10 C -0.4090(3) 0.0772(2) 0.3287(2) 0.0563(13) Uani 1 1 d . . . . .
H10 H -0.442095 0.034640 0.284993 0.068 Uiso 1 1 calc R U . . .
C165 C 0.0704(3) 0.8923(3) 0.5760(3) 0.0756(16) Uani 1 1 d . . . . .
H16A H 0.067423 0.871257 0.525411 0.091 Uiso 1 1 calc R U . . .
H16B H 0.065898 0.946135 0.587888 0.091 Uiso 1 1 calc R U . . .
C170 C 0.1473(3) 0.8875(3) 0.6281(3) 0.0774(18) Uani 1 1 d . . . . .
H17A H 0.150667 0.908891 0.678875 0.093 Uiso 1 1 calc R U . . .
H17B H 0.191731 0.917627 0.626860 0.093 Uiso 1 1 calc R U . . .
C169 C 0.1574(3) 0.8028(4) 0.6085(3) 0.0782(17) Uani 1 1 d . . . . .
H16C H 0.155562 0.782218 0.558231 0.094 Uiso 1 1 calc R U . . .
H16D H 0.211042 0.800726 0.643941 0.094 Uiso 1 1 calc R U . . .
C166 C 0.0018(3) 0.8502(3) 0.5782(3) 0.0697(14) Uani 1 1 d . . . . .
H16E H -0.050167 0.853520 0.541325 0.084 Uiso 1 1 calc R U . . .
H16F H 0.002583 0.872857 0.627865 0.084 Uiso 1 1 calc R U . . .
C168 C 0.0944(4) 0.7558(3) 0.6108(3) 0.092(2) Uani 1 1 d . . . . .
H16G H 0.101277 0.770213 0.662494 0.110 Uiso 1 1 calc R U . . .
H16H H 0.097818 0.701797 0.591468 0.110 Uiso 1 1 calc R U . . .
Cl3B Cl -0.0015(5) 0.5970(6) 0.6308(3) 0.072(3) Uani 0.390(15) 1 d . U P A 2
C167 C 0.0088(4) 0.7683(3) 0.5610(4) 0.105(2) Uani 1 1 d . U . . .
H16I H -0.001445 0.744228 0.508330 0.125 Uiso 1 1 calc R U . . .
H16J H -0.033858 0.742217 0.567693 0.125 Uiso 1 1 calc R U . . .
C161 C -0.2243(4) 0.6937(4) 0.4766(4) 0.112(2) Uani 1 1 d . U . . .
H16K H -0.272231 0.651832 0.445342 0.134 Uiso 1 1 calc R U . . .
H16L H -0.175274 0.671388 0.484242 0.134 Uiso 1 1 calc R U . . .
C156 C -0.0733(6) 0.6301(4) 0.6921(5) 0.149(4) Uani 1 1 d . . . . .
H15C H -0.039545 0.645425 0.745897 0.179 Uiso 0.390(15) 1 calc R U P A 2
H15D H -0.098247 0.672826 0.683532 0.179 Uiso 0.390(15) 1 calc R U P A 2
H15A H -0.099500 0.674480 0.699031 0.179 Uiso 0.610(15) 1 calc R U P A 1
H15B H -0.033429 0.635409 0.741900 0.179 Uiso 0.610(15) 1 calc R U P A 1
Cl3A Cl -0.0266(3) 0.6355(6) 0.6483(4) 0.097(2) Uani 0.610(15) 1 d . U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 Fe41 C42 120.77(12) . . ?
C47 Fe41 C45 41.00(12) . . ?
C49 Fe41 C47 40.86(13) . . ?
C49 Fe41 C42 109.49(13) . . ?
C49 Fe41 C48 40.89(13) . . ?
C49 Fe41 C45 68.39(13) . . ?
C49 Fe41 C43 127.86(13) . . ?
C49 Fe41 C44 120.74(14) . . ?
C49 Fe41 C46 68.22(13) . . ?
C49 Fe41 C51 154.58(16) . . ?
C48 Fe41 C47 68.97(13) . . ?
C48 Fe41 C42 127.53(14) . . ?
C48 Fe41 C45 68.28(14) . . ?
C48 Fe41 C43 165.25(13) . . ?
C45 Fe41 C42 154.97(14) . . ?
C43 Fe41 C47 108.47(13) . . ?
C43 Fe41 C42 40.28(13) . . ?
C43 Fe41 C45 119.99(14) . . ?
C50 Fe41 C47 125.77(14) . . ?
C50 Fe41 C49 164.33(15) . . ?
C50 Fe41 C42 68.34(13) . . ?
C50 Fe41 C48 152.72(14) . . ?
C50 Fe41 C45 106.61(14) . . ?
C50 Fe41 C43 40.58(12) . . ?
C50 Fe41 C44 68.52(15) . . ?
C50 Fe41 C46 118.24(13) . . ?
C50 Fe41 C51 40.44(16) . . ?
C44 Fe41 C47 155.49(13) . . ?
C44 Fe41 C42 40.83(13) . . ?
C44 Fe41 C48 107.75(15) . . ?
C44 Fe41 C45 162.26(13) . . ?
C44 Fe41 C43 68.17(15) . . ?
C46 Fe41 C47 68.50(13) . . ?
C46 Fe41 C42 164.19(15) . . ?
C46 Fe41 C48 40.54(14) . . ?
C46 Fe41 C45 40.19(14) . . ?
C46 Fe41 C43 153.36(14) . . ?
C46 Fe41 C44 125.73(14) . . ?
C51 Fe41 C47 162.63(15) . . ?
C51 Fe41 C42 68.23(13) . . ?
C51 Fe41 C48 119.00(15) . . ?
C51 Fe41 C45 124.77(14) . . ?
C51 Fe41 C43 67.85(15) . . ?
C51 Fe41 C44 40.67(14) . . ?
C51 Fe41 C46 106.72(14) . . ?
C122 Fe11 C120 122.80(13) . . ?
C123 Fe11 C122 40.96(12) . . ?
C123 Fe11 C124 68.37(14) . . ?
C123 Fe11 C127 120.97(14) . . ?
C123 Fe11 C120 111.20(14) . . ?
C124 Fe11 C122 40.33(13) . . ?
C124 Fe11 C127 161.71(14) . . ?
C124 Fe11 C120 155.34(13) . . ?
C125 Fe11 C122 68.54(12) . . ?
C125 Fe11 C123 40.88(13) . . ?
C125 Fe11 C124 68.15(14) . . ?
C125 Fe11 C127 107.68(14) . . ?
C125 Fe11 C120 128.79(14) . . ?
C125 Fe11 C126 40.25(14) . . ?
C125 Fe11 C119 167.59(15) . . ?
C125 Fe11 C128 116.57(15) . . ?
C127 Fe11 C122 156.54(14) . . ?
C127 Fe11 C120 40.52(13) . . ?
C126 Fe11 C122 68.25(13) . . ?
C126 Fe11 C123 68.34(14) . . ?
C126 Fe11 C124 40.68(13) . . ?
C126 Fe11 C127 124.75(14) . . ?
C126 Fe11 C120 163.80(13) . . ?
C126 Fe11 C119 151.86(15) . . ?
C119 Fe11 C122 110.48(13) . . ?
C119 Fe11 C123 130.35(14) . . ?
C119 Fe11 C124 119.70(14) . . ?
C119 Fe11 C127 67.99(14) . . ?
C119 Fe11 C120 40.52(13) . . ?
C121 Fe11 C122 126.96(14) . . ?
C121 Fe11 C123 166.42(14) . . ?
C121 Fe11 C124 106.01(15) . . ?
C121 Fe11 C125 150.07(15) . . ?
C121 Fe11 C127 68.21(15) . . ?
C121 Fe11 C120 68.41(14) . . ?
C121 Fe11 C126 116.07(15) . . ?
C121 Fe11 C119 40.60(15) . . ?
C121 Fe11 C128 40.78(16) . . ?
C128 Fe11 C122 162.65(15) . . ?
C128 Fe11 C123 152.63(15) . . ?
C128 Fe11 C124 124.05(15) . . ?
C128 Fe11 C127 40.42(15) . . ?
C128 Fe11 C120 68.32(15) . . ?
C128 Fe11 C126 104.28(15) . . ?
C128 Fe11 C119 68.27(16) . . ?
C52 C47 Fe41 127.7(2) . . ?
C49 C47 Fe41 69.17(19) . . ?
C49 C47 C52 125.6(3) . . ?
C49 C47 C45 106.8(3) . . ?
C45 C47 Fe41 69.53(19) . . ?
C45 C47 C52 127.6(3) . . ?
C134 C129 C122 120.4(3) . . ?
C130 C129 C122 121.8(3) . . ?
C130 C129 C134 117.7(3) . . ?
C53 C54 H54 118.8 . . ?
C53 C54 C55 122.3(3) . . ?
C55 C54 H54 118.8 . . ?
C90 C79 C150 121.2(3) . . ?
C90 C79 C91 115.7(3) . . ?
C91 C79 C150 122.5(3) . . ?
C153 C154 H154 119.5 . . ?
C153 C154 C83 121.0(3) . . ?
C83 C154 H154 119.5 . . ?
C39 C38 C29 119.2(3) . . ?
C37 C38 C29 123.7(3) . . ?
C37 C38 C39 117.0(3) . . ?
C53 C52 C47 120.9(3) . . ?
C57 C52 C47 121.3(3) . . ?
C57 C52 C53 117.8(3) . . ?
C104 C103 C94 122.7(3) . . ?
C102 C103 C94 119.3(3) . . ?
C102 C103 C104 117.2(3) . . ?
C138 C139 H139 119.5 . . ?
C140 C139 H139 119.5 . . ?
C140 C139 C138 121.0(3) . . ?
C88 C85 C83 118.7(3) . . ?
C89 C85 C83 122.2(3) . . ?
C89 C85 C88 116.9(3) . . ?
C129 C122 Fe11 131.8(2) . . ?
C123 C122 Fe11 68.71(18) . . ?
C123 C122 C129 125.6(3) . . ?
C124 C122 Fe11 69.17(18) . . ?
C124 C122 C129 126.9(3) . . ?
C124 C122 C123 107.2(3) . . ?
C139 C138 C141 122.7(3) . . ?
C139 C138 C137 117.4(3) . . ?
C137 C138 C141 119.8(3) . . ?
C152 C147 C144 121.3(3) . . ?
C148 C147 C144 121.0(3) . . ?
C148 C147 C152 116.9(3) . . ?
C114 C113 H113 119.3 . . ?
C114 C113 C112 121.5(3) . . ?
C112 C113 H113 119.3 . . ?
C86 C84 C82 118.7(3) . . ?
C86 C84 C87 116.5(3) . . ?
C87 C84 C82 122.7(3) . . ?
C136 C135 C132 121.7(3) . . ?
C136 C135 C140 117.2(3) . . ?
C140 C135 C132 121.1(3) . . ?
C151 C150 C79 121.9(3) . . ?
C151 C150 C149 116.1(3) . . ?
C149 C150 C79 121.4(3) . . ?
C133 C132 C135 123.0(3) . . ?
C133 C132 C131 117.4(3) . . ?
C131 C132 C135 119.6(3) . . ?
Fe11 C123 H123 125.9 . . ?
C122 C123 Fe11 70.33(18) . . ?
C122 C123 H123 126.2 . . ?
C125 C123 Fe11 69.15(18) . . ?
C125 C123 C122 107.5(3) . . ?
C125 C123 H123 126.2 . . ?
C63 C58 C55 120.0(3) . . ?
C59 C58 C55 122.6(3) . . ?
C59 C58 C63 117.4(3) . . ?
C154 C153 H153 119.5 . . ?
C154 C153 C82 121.0(3) . . ?
C82 C153 H153 119.5 . . ?
C113 C114 H114 119.3 . . ?
C113 C114 C115 121.3(3) . . ?
C115 C114 H114 119.3 . . ?
C150 C151 H151 119.0 . . ?
C152 C151 C150 122.0(3) . . ?
C152 C151 H151 119.0 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C145 C144 C147 123.0(3) . . ?
C143 C144 C147 119.7(3) . . ?
C143 C144 C145 116.5(3) . . ?
C99 C94 C103 122.7(3) . . ?
C99 C94 C95 118.1(3) . . ?
C95 C94 C103 118.4(3) . . ?
C84 C86 H86 119.4 . . ?
C90 C86 C84 121.2(3) . . ?
C90 C86 H86 119.4 . . ?
C111 C106 C115 123.4(3) . . ?
C111 C106 C107 117.2(3) . . ?
C107 C106 C115 119.3(3) . . ?
C154 C83 C85 122.1(3) . . ?
C81 C83 C154 116.6(3) . . ?
C81 C83 C85 118.8(3) . . ?
C106 C111 H111 119.2 . . ?
C106 C111 C110 121.6(3) . . ?
C110 C111 H111 119.2 . . ?
C132 C133 H133 119.4 . . ?
C132 C133 C134 121.2(3) . . ?
C134 C133 H133 119.4 . . ?
Fe41 C49 H49 126.1 . . ?
C47 C49 Fe41 69.97(18) . . ?
C47 C49 H49 125.7 . . ?
C48 C49 Fe41 69.81(18) . . ?
C48 C49 C47 108.7(3) . . ?
C48 C49 H49 125.7 . . ?
C35 C42 Fe41 129.0(2) . . ?
C43 C42 Fe41 68.77(18) . . ?
C43 C42 C35 125.2(3) . . ?
C43 C42 C44 106.7(3) . . ?
C44 C42 Fe41 68.36(19) . . ?
C44 C42 C35 128.1(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C30 121.6(3) . . ?
C30 C29 C38 123.4(3) . . ?
C34 C29 C38 118.6(3) . . ?
C34 C29 C30 118.0(3) . . ?
Fe41 C48 H48 126.3 . . ?
C49 C48 Fe41 69.30(18) . . ?
C49 C48 H48 126.4 . . ?
C46 C48 Fe41 69.62(19) . . ?
C46 C48 C49 107.2(3) . . ?
C46 C48 H48 126.4 . . ?
C92 C93 C97 120.4(3) . . ?
C92 C93 C78 117.1(3) . . ?
C78 C93 C97 122.0(3) . . ?
C82 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C81 C80 C82 120.3(3) . . ?
C153 C82 C84 121.8(3) . . ?
C153 C82 C80 117.0(3) . . ?
C80 C82 C84 119.0(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C29 C34 H34 119.2 . . ?
C29 C34 C33 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C84 C87 H87 119.4 . . ?
C91 C87 C84 121.2(3) . . ?
C91 C87 H87 119.4 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.7(3) . . ?
C40 C39 H39 119.1 . . ?
C13 C2 C73 120.4(3) . . ?
C13 C2 C14 116.1(3) . . ?
C14 C2 C73 122.6(3) . . ?
C114 C115 C106 123.3(3) . . ?
C116 C115 C114 116.9(3) . . ?
C116 C115 C106 119.7(3) . . ?
C40 C35 C42 119.7(3) . . ?
C36 C35 C42 123.2(3) . . ?
C36 C35 C40 117.1(3) . . ?
C27 C26 C17 122.5(3) . . ?
C27 C26 C25 118.0(3) . . ?
C25 C26 C17 118.6(3) . . ?
C146 C141 C138 122.0(3) . . ?
C146 C141 C142 117.0(3) . . ?
C142 C141 C138 120.6(3) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.8(3) . . ?
C105 C104 H104 119.6 . . ?
C129 C134 H134 119.6 . . ?
C133 C134 C129 120.9(3) . . ?
C133 C134 H134 119.6 . . ?
Fe41 C45 H45 126.6 . . ?
C47 C45 Fe41 69.47(19) . . ?
C47 C45 H45 125.9 . . ?
C46 C45 Fe41 69.6(2) . . ?
C46 C45 C47 108.3(3) . . ?
C46 C45 H45 125.9 . . ?
C54 C55 C58 121.4(3) . . ?
C56 C55 C54 116.5(3) . . ?
C56 C55 C58 122.0(3) . . ?
C129 C130 H130 119.3 . . ?
C131 C130 C129 121.5(3) . . ?
C131 C130 H130 119.3 . . ?
C98 C97 C93 121.8(3) . . ?
C96 C97 C93 120.4(3) . . ?
C96 C97 C98 117.5(3) . . ?
C113 C112 C120 123.4(3) . . ?
C113 C112 C117 116.6(3) . . ?
C117 C112 C120 120.0(3) . . ?
Fe41 C43 H43 125.9 . . ?
C42 C43 Fe41 70.95(19) . . ?
C42 C43 H43 125.5 . . ?
C50 C43 Fe41 69.22(19) . . ?
C50 C43 C42 109.0(3) . . ?
C50 C43 H43 125.5 . . ?
C18 C17 C26 118.5(3) . . ?
C18 C17 C22 117.7(3) . . ?
C22 C17 C26 122.8(3) . . ?
C75 C70 C67 121.8(3) . . ?
C75 C70 C71 116.9(3) . . ?
C71 C70 C67 120.6(3) . . ?
C105 C100 C109 121.9(3) . . ?
C101 C100 C105 117.4(3) . . ?
C101 C100 C109 120.3(3) . . ?
C28 C23 C32 120.9(3) . . ?
C24 C23 C32 120.8(3) . . ?
C24 C23 C28 117.9(3) . . ?
Fe11 C124 H124 126.0 . . ?
C122 C124 Fe11 70.51(19) . . ?
C122 C124 H124 125.8 . . ?
C122 C124 C126 108.4(3) . . ?
C126 C124 Fe11 69.32(19) . . ?
C126 C124 H124 125.8 . . ?
C31 C32 C23 123.9(3) . . ?
C31 C32 C33 117.8(3) . . ?
C33 C32 C23 118.1(3) . . ?
C104 C105 C100 121.3(3) . . ?
C104 C105 H105 119.4 . . ?
C100 C105 H105 119.4 . . ?
C75 C74 H74 119.5 . . ?
C75 C74 C73 121.0(3) . . ?
C73 C74 H74 119.5 . . ?
C70 C75 H75 119.3 . . ?
C74 C75 C70 121.5(3) . . ?
C74 C75 H75 119.3 . . ?
C52 C57 H57 119.4 . . ?
C56 C57 C52 121.1(3) . . ?
C56 C57 H57 119.4 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C94 C99 H99 119.5 . . ?
C98 C99 C94 121.0(3) . . ?
C98 C99 H99 119.5 . . ?
C83 C81 H81 119.2 . . ?
C80 C81 C83 121.7(3) . . ?
C80 C81 H81 119.2 . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C97 C98 H98 119.5 . . ?
C99 C98 C97 121.1(3) . . ?
C99 C98 H98 119.5 . . ?
C9 C7 C5 120.3(3) . . ?
C9 C7 C10 116.0(3) . . ?
C10 C7 C5 120.5(3) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 C97 120.9(3) . . ?
C95 C96 H96 119.5 . . ?
Fe41 C50 H50 125.3 . . ?
C43 C50 Fe41 70.21(19) . . ?
C43 C50 H50 126.1 . . ?
C51 C50 Fe41 70.0(2) . . ?
C51 C50 C43 107.8(3) . . ?
C51 C50 H50 126.1 . . ?
C74 C73 C2 121.1(3) . . ?
C72 C73 C2 121.2(3) . . ?
C72 C73 C74 117.0(3) . . ?
C76 C5 C7 120.5(3) . . ?
C76 C5 C3 116.5(3) . . ?
C3 C5 C7 120.3(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.6(3) . . ?
C21 C20 C16 122.4(3) . . ?
C19 C20 C21 117.4(3) . . ?
C19 C20 C16 119.5(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C94 C95 H95 119.5 . . ?
C96 C95 C94 121.0(3) . . ?
C96 C95 H95 119.5 . . ?
Fe11 C125 H125 125.8 . . ?
C123 C125 Fe11 69.97(18) . . ?
C123 C125 H125 125.7 . . ?
C126 C125 Fe11 70.11(19) . . ?
C126 C125 C123 108.6(3) . . ?
C126 C125 H125 125.7 . . ?
C1 C16 C20 123.5(3) . . ?
C1 C16 C15 116.9(3) . . ?
C15 C16 C20 119.1(3) . . ?
Fe11 C127 H127 126.3 . . ?
C120 C127 Fe11 70.44(19) . . ?
C120 C127 H127 125.7 . . ?
C128 C127 Fe11 69.1(2) . . ?
C128 C127 H127 125.7 . . ?
C128 C127 C120 108.6(3) . . ?
C144 C145 H145 119.3 . . ?
C146 C145 C144 121.5(3) . . ?
C146 C145 H145 119.3 . . ?
C112 C120 Fe11 128.9(2) . . ?
C127 C120 Fe11 69.04(19) . . ?
C127 C120 C112 127.5(3) . . ?
C119 C120 Fe11 68.6(2) . . ?
C119 C120 C112 125.8(3) . . ?
C119 C120 C127 106.7(3) . . ?
C132 C131 H131 119.4 . . ?
C130 C131 C132 121.3(3) . . ?
C130 C131 H131 119.4 . . ?
C79 C90 H90 119.1 . . ?
C86 C90 C79 121.9(3) . . ?
C86 C90 H90 119.1 . . ?
C58 C63 H63 119.5 . . ?
C62 C63 C58 120.9(3) . . ?
C62 C63 H63 119.5 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 H37 119.3 . . ?
C93 C92 H92 119.7 . . ?
C88 C92 C93 120.6(3) . . ?
C88 C92 H92 119.7 . . ?
C8 C11 H11 118.9 . . ?
C15 C11 H11 118.9 . . ?
C15 C11 C8 122.1(3) . . ?
C147 C152 H152 119.4 . . ?
C151 C152 C147 121.3(3) . . ?
C151 C152 H152 119.4 . . ?
C77 C6 C8 121.6(3) . . ?
C4 C6 C8 120.1(3) . . ?
C4 C6 C77 116.3(3) . . ?
Fe41 C44 H44 125.2 . . ?
C42 C44 Fe41 70.81(19) . . ?
C42 C44 H44 126.1 . . ?
C51 C44 Fe41 69.5(2) . . ?
C51 C44 C42 107.8(3) . . ?
C51 C44 H44 126.1 . . ?
Fe11 C126 H126 126.1 . . ?
C124 C126 Fe11 69.99(19) . . ?
C124 C126 H126 125.9 . . ?
C125 C126 Fe11 69.6(2) . . ?
C125 C126 C124 108.3(3) . . ?
C125 C126 H126 125.9 . . ?
C135 C136 H136 119.1 . . ?
C137 C136 C135 121.7(3) . . ?
C137 C136 H136 119.1 . . ?
C16 C1 H1 119.3 . . ?
C12 C1 C16 121.5(3) . . ?
C12 C1 H1 119.3 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.3 . . ?
C79 C91 H91 119.0 . . ?
C87 C91 C79 122.1(3) . . ?
C87 C91 H91 119.0 . . ?
C68 C67 C70 118.8(3) . . ?
C68 C67 C66 117.3(3) . . ?
C66 C67 C70 123.4(3) . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C67 C68 H68 118.9 . . ?
C69 C68 C67 122.1(3) . . ?
C69 C68 H68 118.9 . . ?
C93 C78 H78 119.3 . . ?
C89 C78 C93 121.4(3) . . ?
C89 C78 H78 119.3 . . ?
C141 C146 H146 119.4 . . ?
C145 C146 C141 121.2(3) . . ?
C145 C146 H146 119.4 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C11 C8 C6 118.8(3) . . ?
C11 C8 C12 116.8(3) . . ?
C12 C8 C6 122.9(3) . . ?
C110 C109 C100 123.4(3) . . ?
C108 C109 C100 119.5(3) . . ?
C108 C109 C110 117.0(3) . . ?
C111 C110 C109 121.0(3) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C150 C149 H149 119.4 . . ?
C148 C149 C150 121.2(3) . . ?
C148 C149 H149 119.4 . . ?
C138 C137 H137 119.4 . . ?
C136 C137 C138 121.3(3) . . ?
C136 C137 H137 119.4 . . ?
C144 C143 H143 119.0 . . ?
C142 C143 C144 122.0(3) . . ?
C142 C143 H143 119.0 . . ?
C139 C140 C135 121.5(3) . . ?
C139 C140 H140 119.3 . . ?
C135 C140 H140 119.3 . . ?
C85 C88 H88 119.0 . . ?
C92 C88 C85 122.0(3) . . ?
C92 C88 H88 119.0 . . ?
C63 C62 H62 119.1 . . ?
C61 C62 C63 121.8(3) . . ?
C61 C62 H62 119.1 . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.3(3) . . ?
Fe41 C46 H46 126.1 . . ?
C48 C46 Fe41 69.84(19) . . ?
C48 C46 H46 125.5 . . ?
C45 C46 Fe41 70.19(19) . . ?
C45 C46 C48 109.0(3) . . ?
C45 C46 H46 125.5 . . ?
C106 C107 H107 119.6 . . ?
C108 C107 C106 120.8(3) . . ?
C108 C107 H107 119.6 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C5 C76 H76 119.7 . . ?
C5 C76 C77 120.6(3) . . ?
C77 C76 H76 119.7 . . ?
C62 C61 C60 117.0(3) . . ?
C62 C61 C64 119.6(3) . . ?
C60 C61 C64 123.5(3) . . ?
C85 C89 H89 119.3 . . ?
C78 C89 C85 121.4(3) . . ?
C78 C89 H89 119.3 . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.6(3) . . ?
C60 C59 H59 119.2 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.5(3) . . ?
C57 C56 H56 119.2 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C115 C116 H116 119.2 . . ?
C117 C116 C115 121.6(3) . . ?
C117 C116 H116 119.2 . . ?
Fe11 C119 H119 125.8 . . ?
C120 C119 Fe11 70.87(19) . . ?
C120 C119 H119 125.6 . . ?
C121 C119 Fe11 69.2(2) . . ?
C121 C119 C120 108.7(3) . . ?
C121 C119 H119 125.6 . . ?
C1 C12 C8 121.0(3) . . ?
C1 C12 H12 119.5 . . ?
C8 C12 H12 119.5 . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C2 C13 H13 119.2 . . ?
C9 C13 C2 121.6(3) . . ?
C9 C13 H13 119.2 . . ?
Fe41 C51 H51 126.5 . . ?
C50 C51 Fe41 69.6(2) . . ?
C50 C51 C44 108.6(3) . . ?
C50 C51 H51 125.7 . . ?
C44 C51 Fe41 69.82(19) . . ?
C44 C51 H51 125.7 . . ?
Fe11 C121 H121 125.6 . . ?
C119 C121 Fe11 70.16(19) . . ?
C119 C121 H121 126.0 . . ?
C119 C121 C128 108.0(3) . . ?
C128 C121 Fe11 69.8(2) . . ?
C128 C121 H121 126.0 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.8(3) . . ?
C72 C71 H71 119.6 . . ?
C141 C142 H142 119.4 . . ?
C143 C142 C141 121.3(3) . . ?
C143 C142 H142 119.4 . . ?
C69 C64 C61 120.5(3) . . ?
C65 C64 C61 122.4(3) . . ?
C65 C64 C69 116.9(3) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 C103 120.9(3) . . ?
C101 C102 H102 119.6 . . ?
C67 C66 H66 119.8 . . ?
C65 C66 C67 120.5(3) . . ?
C65 C66 H66 119.8 . . ?
C6 C77 H77 119.4 . . ?
C76 C77 C6 121.3(3) . . ?
C76 C77 H77 119.4 . . ?
C68 C69 C64 121.0(3) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
C112 C117 H117 119.0 . . ?
C116 C117 C112 122.1(3) . . ?
C116 C117 H117 119.0 . . ?
C16 C15 H15 119.4 . . ?
C11 C15 C16 121.2(3) . . ?
C11 C15 H15 119.4 . . ?
C147 C148 C149 121.7(3) . . ?
C147 C148 H148 119.2 . . ?
C149 C148 H148 119.2 . . ?
C7 C9 H9 119.1 . . ?
C13 C9 C7 121.8(3) . . ?
C13 C9 H9 119.1 . . ?
C73 C72 H72 119.0 . . ?
C71 C72 C73 122.0(3) . . ?
C71 C72 H72 119.0 . . ?
C5 C3 H3 119.5 . . ?
C4 C3 C5 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C100 C101 H101 119.2 . . ?
C102 C101 C100 121.7(3) . . ?
C102 C101 H101 119.2 . . ?
C6 C4 H4 119.4 . . ?
C3 C4 C6 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 121.9(3) . . ?
C66 C65 H65 119.0 . . ?
Fe11 C128 H128 125.8 . . ?
C127 C128 Fe11 70.5(2) . . ?
C127 C128 C121 108.0(3) . . ?
C127 C128 H128 126.0 . . ?
C121 C128 Fe11 69.4(2) . . ?
C121 C128 H128 126.0 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C109 C108 H108 118.8 . . ?
C107 C108 C109 122.3(3) . . ?
C107 C108 H108 118.8 . . ?
C2 C14 H14 119.2 . . ?
C2 C14 C10 121.5(4) . . ?
C10 C14 H14 119.2 . . ?
C7 C10 H10 119.3 . . ?
C14 C10 C7 121.4(4) . . ?
C14 C10 H10 119.3 . . ?
H16A C165 H16B 108.0 . . ?
C170 C165 H16A 109.4 . . ?
C170 C165 H16B 109.4 . . ?
C170 C165 C166 111.4(4) . . ?
C166 C165 H16A 109.4 . . ?
C166 C165 H16B 109.4 . . ?
C165 C170 H17A 109.6 . . ?
C165 C170 H17B 109.6 . . ?
C165 C170 C169 110.3(4) . . ?
H17A C170 H17B 108.1 . . ?
C169 C170 H17A 109.6 . . ?
C169 C170 H17B 109.6 . . ?
C170 C169 H16C 109.2 . . ?
C170 C169 H16D 109.2 . . ?
H16C C169 H16D 107.9 . . ?
C168 C169 C170 112.1(5) . . ?
C168 C169 H16C 109.2 . . ?
C168 C169 H16D 109.2 . . ?
C165 C166 H16E 109.7 . . ?
C165 C166 H16F 109.7 . . ?
C165 C166 C167 109.6(5) . . ?
H16E C166 H16F 108.2 . . ?
C167 C166 H16E 109.7 . . ?
C167 C166 H16F 109.7 . . ?
C169 C168 H16G 110.1 . . ?
C169 C168 H16H 110.1 . . ?
C169 C168 C167 108.0(4) . . ?
H16G C168 H16H 108.4 . . ?
C167 C168 H16G 110.1 . . ?
C167 C168 H16H 110.1 . . ?
C166 C167 C168 114.6(5) . . ?
C166 C167 H16I 108.6 . . ?
C166 C167 H16J 108.6 . . ?
C168 C167 H16I 108.6 . . ?
C168 C167 H16J 108.6 . . ?
H16I C167 H16J 107.6 . . ?
Cl1 C161 H16K 109.3 . . ?
Cl1 C161 H16L 109.3 . . ?
Cl C161 Cl1 111.5(3) . . ?
Cl C161 H16K 109.3 . . ?
Cl C161 H16L 109.3 . . ?
H16K C161 H16L 108.0 . . ?
Cl2 C156 Cl3B 105.3(4) . . ?
Cl2 C156 H15C 110.7 . . ?
Cl2 C156 H15D 110.7 . . ?
Cl2 C156 H15A 107.4 . . ?
Cl2 C156 H15B 107.4 . . ?
Cl3B C156 H15C 110.7 . . ?
Cl3B C156 H15D 110.7 . . ?
H15C C156 H15D 108.8 . . ?
H15A C156 H15B 106.9 . . ?
Cl3A C156 Cl2 119.8(6) . . ?
Cl3A C156 H15A 107.4 . . ?
Cl3A C156 H15B 107.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe41 C47 2.055(3) . ?
Fe41 C49 2.044(3) . ?
Fe41 C42 2.081(3) . ?
Fe41 C48 2.051(3) . ?
Fe41 C45 2.056(3) . ?
Fe41 C43 2.053(3) . ?
Fe41 C50 2.040(3) . ?
Fe41 C44 2.049(4) . ?
Fe41 C46 2.048(3) . ?
Fe41 C51 2.045(3) . ?
Fe11 C122 2.076(3) . ?
Fe11 C123 2.054(3) . ?
Fe11 C124 2.058(3) . ?
Fe11 C125 2.043(3) . ?
Fe11 C127 2.061(3) . ?
Fe11 C120 2.080(3) . ?
Fe11 C126 2.049(3) . ?
Fe11 C119 2.049(3) . ?
Fe11 C121 2.037(3) . ?
Fe11 C128 2.043(4) . ?
Cl2 C156 1.688(9) . ?
Cl1 C161 1.779(8) . ?
Cl C161 1.732(7) . ?
C47 C52 1.470(4) . ?
C47 C49 1.431(5) . ?
C47 C45 1.440(4) . ?
C129 C122 1.476(4) . ?
C129 C134 1.397(4) . ?
C129 C130 1.391(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.378(5) . ?
C54 C55 1.400(5) . ?
C79 C150 1.475(5) . ?
C79 C90 1.391(5) . ?
C79 C91 1.407(5) . ?
C154 H154 0.9500 . ?
C154 C153 1.379(5) . ?
C154 C83 1.399(4) . ?
C38 C29 1.491(4) . ?
C38 C39 1.393(5) . ?
C38 C37 1.392(5) . ?
C52 C53 1.398(4) . ?
C52 C57 1.395(5) . ?
C103 C94 1.490(5) . ?
C103 C104 1.402(5) . ?
C103 C102 1.401(5) . ?
C139 H139 0.9500 . ?
C139 C138 1.393(5) . ?
C139 C140 1.385(4) . ?
C85 C83 1.490(4) . ?
C85 C88 1.392(5) . ?
C85 C89 1.389(5) . ?
C122 C123 1.445(5) . ?
C122 C124 1.425(5) . ?
C138 C141 1.482(4) . ?
C138 C137 1.401(5) . ?
C147 C144 1.480(4) . ?
C147 C152 1.396(4) . ?
C147 C148 1.387(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.388(5) . ?
C113 C112 1.397(5) . ?
C84 C86 1.395(5) . ?
C84 C82 1.492(5) . ?
C84 C87 1.401(5) . ?
C135 C132 1.478(4) . ?
C135 C136 1.385(5) . ?
C135 C140 1.402(5) . ?
C150 C151 1.399(5) . ?
C150 C149 1.404(5) . ?
C132 C133 1.391(5) . ?
C132 C131 1.403(5) . ?
C123 H123 0.9500 . ?
C123 C125 1.430(4) . ?
C58 C55 1.484(5) . ?
C58 C63 1.398(5) . ?
C58 C59 1.390(5) . ?
C153 H153 0.9500 . ?
C153 C82 1.396(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.400(4) . ?
C151 H151 0.9500 . ?
C151 C152 1.382(5) . ?
C53 H53 0.9500 . ?
C144 C145 1.401(5) . ?
C144 C143 1.389(5) . ?
C94 C99 1.391(5) . ?
C94 C95 1.396(5) . ?
C86 H86 0.9500 . ?
C86 C90 1.388(5) . ?
C106 C111 1.385(5) . ?
C106 C115 1.480(5) . ?
C106 C107 1.410(5) . ?
C83 C81 1.389(5) . ?
C111 H111 0.9500 . ?
C111 C110 1.393(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.391(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.431(5) . ?
C42 C35 1.478(4) . ?
C42 C43 1.424(5) . ?
C42 C44 1.441(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.392(4) . ?
C31 C32 1.381(5) . ?
C29 C30 1.389(4) . ?
C29 C34 1.382(5) . ?
C48 H48 0.9500 . ?
C48 C46 1.420(5) . ?
C93 C97 1.481(4) . ?
C93 C92 1.394(5) . ?
C93 C78 1.403(5) . ?
C80 H80 0.9500 . ?
C80 C82 1.400(4) . ?
C80 C81 1.384(5) . ?
C30 H30 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.389(5) . ?
C87 H87 0.9500 . ?
C87 C91 1.372(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C2 C73 1.486(5) . ?
C2 C13 1.383(5) . ?
C2 C14 1.387(5) . ?
C115 C116 1.397(5) . ?
C35 C40 1.401(5) . ?
C35 C36 1.388(5) . ?
C26 C17 1.486(5) . ?
C26 C27 1.389(5) . ?
C26 C25 1.403(5) . ?
C141 C146 1.393(5) . ?
C141 C142 1.395(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(5) . ?
C134 H134 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.410(5) . ?
C55 C56 1.400(4) . ?
C130 H130 0.9500 . ?
C130 C131 1.375(4) . ?
C97 C98 1.407(4) . ?
C97 C96 1.397(5) . ?
C112 C120 1.467(5) . ?
C112 C117 1.403(5) . ?
C43 H43 0.9500 . ?
C43 C50 1.419(4) . ?
C17 C18 1.392(5) . ?
C17 C22 1.413(5) . ?
C70 C75 1.393(5) . ?
C70 C67 1.478(5) . ?
C70 C71 1.410(5) . ?
C100 C105 1.391(5) . ?
C100 C109 1.486(5) . ?
C100 C101 1.390(5) . ?
C23 C32 1.493(4) . ?
C23 C28 1.397(4) . ?
C23 C24 1.386(5) . ?
C124 H124 0.9500 . ?
C124 C126 1.428(4) . ?
C32 C33 1.396(5) . ?
C105 H105 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.387(5) . ?
C74 C73 1.401(5) . ?
C75 H75 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.386(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(5) . ?
C99 H99 0.9500 . ?
C99 C98 1.380(4) . ?
C81 H81 0.9500 . ?
C40 H40 0.9500 . ?
C98 H98 0.9500 . ?
C7 C5 1.488(5) . ?
C7 C9 1.385(5) . ?
C7 C10 1.391(5) . ?
C96 H96 0.9500 . ?
C96 C95 1.385(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.412(6) . ?
C73 C72 1.392(5) . ?
C5 C76 1.389(5) . ?
C5 C3 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.397(5) . ?
C21 C22 1.383(5) . ?
C20 C16 1.482(5) . ?
C20 C19 1.394(5) . ?
C27 H27 0.9500 . ?
C95 H95 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.408(5) . ?
C16 C1 1.397(5) . ?
C16 C15 1.398(5) . ?
C127 H127 0.9500 . ?
C127 C120 1.434(5) . ?
C127 C128 1.418(5) . ?
C145 H145 0.9500 . ?
C145 C146 1.383(4) . ?
C120 C119 1.430(5) . ?
C131 H131 0.9500 . ?
C90 H90 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.390(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.389(4) . ?
C92 H92 0.9500 . ?
C92 C88 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C8 1.393(5) . ?
C11 C15 1.372(5) . ?
C152 H152 0.9500 . ?
C6 C8 1.482(5) . ?
C6 C77 1.395(5) . ?
C6 C4 1.385(5) . ?
C44 H44 0.9500 . ?
C44 C51 1.422(5) . ?
C126 H126 0.9500 . ?
C136 H136 0.9500 . ?
C136 C137 1.378(4) . ?
C1 H1 0.9500 . ?
C1 C12 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(5) . ?
C91 H91 0.9500 . ?
C67 C68 1.386(5) . ?
C67 C66 1.404(5) . ?
C18 H18 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.376(5) . ?
C78 H78 0.9500 . ?
C78 C89 1.386(4) . ?
C146 H146 0.9500 . ?
C22 H22 0.9500 . ?
C8 C12 1.396(5) . ?
C109 C110 1.402(4) . ?
C109 C108 1.389(5) . ?
C110 H110 0.9500 . ?
C149 H149 0.9500 . ?
C149 C148 1.391(5) . ?
C137 H137 0.9500 . ?
C143 H143 0.9500 . ?
C143 C142 1.376(5) . ?
C140 H140 0.9500 . ?
C88 H88 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.390(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.402(5) . ?
C60 C59 1.384(5) . ?
C46 H46 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.375(5) . ?
C33 H33 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.391(5) . ?
C61 C64 1.475(5) . ?
C89 H89 0.9500 . ?
C59 H59 0.9500 . ?
C56 H56 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.379(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.368(5) . ?
C119 H119 0.9500 . ?
C119 C121 1.418(5) . ?
C12 H12 0.9500 . ?
C36 H36 0.9500 . ?
C13 H13 0.9500 . ?
C13 C9 1.382(5) . ?
C51 H51 0.9500 . ?
C121 H121 0.9500 . ?
C121 C128 1.422(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.376(5) . ?
C142 H142 0.9500 . ?
C64 C69 1.402(5) . ?
C64 C65 1.395(5) . ?
C102 H102 0.9500 . ?
C102 C101 1.372(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.385(5) . ?
C77 H77 0.9500 . ?
C69 H69 0.9500 . ?
C117 H117 0.9500 . ?
C15 H15 0.9500 . ?
C148 H148 0.9500 . ?
C9 H9 0.9500 . ?
C72 H72 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C101 H101 0.9500 . ?
C4 H4 0.9500 . ?
C65 H65 0.9500 . ?
C128 H128 0.9500 . ?
C24 H24 0.9500 . ?
C108 H108 0.9500 . ?
C14 H14 0.9500 . ?
C14 C10 1.388(5) . ?
C10 H10 0.9500 . ?
C165 H16A 0.9900 . ?
C165 H16B 0.9900 . ?
C165 C170 1.443(7) . ?
C165 C166 1.487(7) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C169 1.572(7) . ?
C169 H16C 0.9900 . ?
C169 H16D 0.9900 . ?
C169 C168 1.459(7) . ?
C166 H16E 0.9900 . ?
C166 H16F 0.9900 . ?
C166 C167 1.509(7) . ?
C168 H16G 0.9900 . ?
C168 H16H 0.9900 . ?
C168 C167 1.594(8) . ?
Cl3B C156 2.161(16) . ?
C167 H16I 0.9900 . ?
C167 H16J 0.9900 . ?
C161 H16K 0.9900 . ?
C161 H16L 0.9900 . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
C156 H15A 0.9900 . ?
C156 H15B 0.9900 . ?
C156 Cl3A 1.511(12) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe41 C47 C52 C53 -63.2(4) . . . . ?
Fe41 C47 C52 C57 119.5(3) . . . . ?
Fe41 C47 C49 C48 -59.3(2) . . . . ?
Fe41 C47 C45 C46 59.0(2) . . . . ?
Fe41 C49 C48 C46 -59.5(2) . . . . ?
Fe41 C42 C35 C40 -96.1(4) . . . . ?
Fe41 C42 C35 C36 85.0(4) . . . . ?
Fe41 C42 C43 C50 -58.9(2) . . . . ?
Fe41 C42 C44 C51 59.9(2) . . . . ?
Fe41 C48 C46 C45 -59.4(2) . . . . ?
Fe41 C45 C46 C48 59.2(2) . . . . ?
Fe41 C43 C50 C51 -60.2(2) . . . . ?
Fe41 C50 C51 C44 -59.1(2) . . . . ?
Fe41 C44 C51 C50 59.0(2) . . . . ?
Fe11 C122 C123 C125 59.4(2) . . . . ?
Fe11 C122 C124 C126 -59.1(2) . . . . ?
Fe11 C123 C125 C126 59.7(2) . . . . ?
Fe11 C124 C126 C125 -59.3(2) . . . . ?
Fe11 C125 C126 C124 59.6(2) . . . . ?
Fe11 C127 C120 C112 -123.6(3) . . . . ?
Fe11 C127 C120 C119 58.5(2) . . . . ?
Fe11 C127 C128 C121 -59.4(2) . . . . ?
Fe11 C120 C119 C121 59.1(2) . . . . ?
Fe11 C119 C121 C128 59.9(2) . . . . ?
Fe11 C121 C128 C127 60.1(2) . . . . ?
C47 C52 C53 C54 -177.4(3) . . . . ?
C47 C52 C57 C56 177.5(3) . . . . ?
C47 C49 C48 Fe41 59.4(2) . . . . ?
C47 C49 C48 C46 -0.2(4) . . . . ?
C47 C45 C46 Fe41 -58.9(2) . . . . ?
C47 C45 C46 C48 0.3(4) . . . . ?
C129 C122 C123 Fe11 127.0(3) . . . . ?
C129 C122 C123 C125 -173.6(3) . . . . ?
C129 C122 C124 Fe11 -127.4(3) . . . . ?
C129 C122 C124 C126 173.5(3) . . . . ?
C129 C130 C131 C132 -1.9(5) . . . . ?
C54 C55 C56 C57 -1.0(5) . . . . ?
C79 C150 C151 C152 -163.4(3) . . . . ?
C79 C150 C149 C148 162.6(3) . . . . ?
C154 C153 C82 C84 -150.8(3) . . . . ?
C154 C153 C82 C80 12.4(4) . . . . ?
C154 C83 C81 C80 12.5(5) . . . . ?
C38 C29 C30 C31 178.8(3) . . . . ?
C38 C29 C34 C33 -179.7(3) . . . . ?
C38 C39 C40 C35 -0.1(5) . . . . ?
C38 C37 C36 C35 -0.9(5) . . . . ?
C52 C47 C49 Fe41 -122.2(3) . . . . ?
C52 C47 C49 C48 178.5(3) . . . . ?
C52 C47 C45 Fe41 122.5(3) . . . . ?
C52 C47 C45 C46 -178.5(3) . . . . ?
C52 C57 C56 C55 0.5(5) . . . . ?
C103 C94 C99 C98 164.2(3) . . . . ?
C103 C94 C95 C96 -164.2(3) . . . . ?
C103 C104 C105 C100 -0.7(5) . . . . ?
C103 C102 C101 C100 -0.7(6) . . . . ?
C139 C138 C141 C146 -30.8(5) . . . . ?
C139 C138 C141 C142 155.5(3) . . . . ?
C139 C138 C137 C136 1.6(5) . . . . ?
C85 C83 C81 C80 -150.0(3) . . . . ?
C122 C129 C134 C133 -174.8(3) . . . . ?
C122 C129 C130 C131 176.2(3) . . . . ?
C122 C123 C125 Fe11 -60.1(2) . . . . ?
C122 C123 C125 C126 -0.4(4) . . . . ?
C122 C124 C126 Fe11 59.9(2) . . . . ?
C122 C124 C126 C125 0.5(4) . . . . ?
C138 C139 C140 C135 -0.8(5) . . . . ?
C138 C141 C146 C145 -168.3(3) . . . . ?
C138 C141 C142 C143 167.9(3) . . . . ?
C147 C144 C145 C146 164.8(3) . . . . ?
C147 C144 C143 C142 -165.6(3) . . . . ?
C113 C114 C115 C106 -177.4(3) . . . . ?
C113 C114 C115 C116 1.4(5) . . . . ?
C113 C112 C120 Fe11 -110.8(3) . . . . ?
C113 C112 C120 C127 -18.6(5) . . . . ?
C113 C112 C120 C119 158.9(3) . . . . ?
C113 C112 C117 C116 1.3(5) . . . . ?
C84 C86 C90 C79 0.3(5) . . . . ?
C84 C87 C91 C79 -0.1(5) . . . . ?
C135 C132 C133 C134 179.8(3) . . . . ?
C135 C132 C131 C130 -178.4(3) . . . . ?
C135 C136 C137 C138 -0.4(5) . . . . ?
C150 C79 C90 C86 -161.5(3) . . . . ?
C150 C79 C91 C87 161.3(3) . . . . ?
C150 C151 C152 C147 0.5(5) . . . . ?
C150 C149 C148 C147 1.3(5) . . . . ?
C132 C135 C136 C137 176.6(3) . . . . ?
C132 C135 C140 C139 -176.1(3) . . . . ?
C132 C133 C134 C129 -1.1(5) . . . . ?
C123 C122 C124 Fe11 58.4(2) . . . . ?
C123 C122 C124 C126 -0.8(4) . . . . ?
C123 C125 C126 Fe11 -59.6(2) . . . . ?
C123 C125 C126 C124 -0.1(4) . . . . ?
C58 C55 C56 C57 179.7(3) . . . . ?
C58 C63 C62 C61 -1.3(5) . . . . ?
C153 C154 C83 C85 149.2(3) . . . . ?
C153 C154 C83 C81 -12.6(5) . . . . ?
C114 C113 C112 C120 -176.9(3) . . . . ?
C114 C113 C112 C117 0.3(5) . . . . ?
C114 C115 C116 C117 0.2(5) . . . . ?
C151 C150 C149 C148 -8.5(5) . . . . ?
C53 C54 C55 C58 -179.6(3) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C53 C52 C57 C56 0.1(5) . . . . ?
C144 C147 C152 C151 162.3(3) . . . . ?
C144 C147 C148 C149 -163.2(3) . . . . ?
C144 C145 C146 C141 0.1(5) . . . . ?
C144 C143 C142 C141 0.8(6) . . . . ?
C94 C103 C104 C105 162.4(3) . . . . ?
C94 C103 C102 C101 -162.1(3) . . . . ?
C94 C99 C98 C97 -0.9(5) . . . . ?
C86 C84 C82 C153 22.9(4) . . . . ?
C86 C84 C82 C80 -140.0(3) . . . . ?
C86 C84 C87 C91 9.8(5) . . . . ?
C106 C111 C110 C109 -1.6(5) . . . . ?
C106 C115 C116 C117 179.0(3) . . . . ?
C106 C107 C108 C109 -0.2(5) . . . . ?
C83 C154 C153 C82 0.2(5) . . . . ?
C83 C85 C88 C92 -157.6(3) . . . . ?
C83 C85 C89 C78 156.4(3) . . . . ?
C111 C106 C115 C114 -41.8(5) . . . . ?
C111 C106 C115 C116 139.5(3) . . . . ?
C111 C106 C107 C108 -1.0(5) . . . . ?
C133 C132 C131 C130 1.5(5) . . . . ?
C49 C47 C52 C53 26.9(5) . . . . ?
C49 C47 C52 C57 -150.5(3) . . . . ?
C49 C47 C45 Fe41 -59.4(2) . . . . ?
C49 C47 C45 C46 -0.4(4) . . . . ?
C49 C48 C46 Fe41 59.3(2) . . . . ?
C49 C48 C46 C45 -0.1(4) . . . . ?
C42 C35 C40 C39 177.2(3) . . . . ?
C42 C35 C36 C37 -176.8(3) . . . . ?
C42 C43 C50 Fe41 60.0(2) . . . . ?
C42 C43 C50 C51 -0.2(4) . . . . ?
C42 C44 C51 Fe41 -60.7(2) . . . . ?
C42 C44 C51 C50 -1.8(4) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C29 C38 C39 C40 -174.1(3) . . . . ?
C29 C38 C37 C36 174.5(3) . . . . ?
C29 C34 C33 C32 0.9(5) . . . . ?
C93 C97 C98 C99 -166.8(3) . . . . ?
C93 C97 C96 C95 167.3(3) . . . . ?
C93 C92 C88 C85 0.7(6) . . . . ?
C93 C78 C89 C85 0.7(6) . . . . ?
C82 C84 C86 C90 154.1(3) . . . . ?
C82 C84 C87 C91 -153.5(3) . . . . ?
C82 C80 C81 C83 0.0(5) . . . . ?
C30 C31 C32 C23 -175.6(3) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C30 C29 C34 C33 0.1(5) . . . . ?
C34 C29 C30 C31 -1.0(5) . . . . ?
C87 C84 C86 C90 -9.9(5) . . . . ?
C87 C84 C82 C153 -174.2(3) . . . . ?
C87 C84 C82 C80 22.9(4) . . . . ?
C39 C38 C29 C30 -142.9(3) . . . . ?
C39 C38 C29 C34 37.0(4) . . . . ?
C39 C38 C37 C36 -3.1(5) . . . . ?
C2 C73 C72 C71 -164.1(3) . . . . ?
C2 C13 C9 C7 -0.2(6) . . . . ?
C2 C14 C10 C7 1.2(8) . . . . ?
C115 C106 C111 C110 -177.8(3) . . . . ?
C115 C106 C107 C108 178.7(3) . . . . ?
C115 C116 C117 C112 -1.5(6) . . . . ?
C35 C42 C43 Fe41 -123.5(3) . . . . ?
C35 C42 C43 C50 177.6(3) . . . . ?
C35 C42 C44 Fe41 123.3(3) . . . . ?
C35 C42 C44 C51 -176.8(3) . . . . ?
C26 C17 C18 C19 162.8(3) . . . . ?
C26 C17 C22 C21 -163.0(3) . . . . ?
C26 C25 C24 C23 1.3(6) . . . . ?
C141 C138 C137 C136 -175.0(3) . . . . ?
C104 C103 C94 C99 152.4(3) . . . . ?
C104 C103 C94 C95 -38.7(5) . . . . ?
C104 C103 C102 C101 7.7(5) . . . . ?
C134 C129 C122 Fe11 -113.6(3) . . . . ?
C134 C129 C122 C123 154.1(3) . . . . ?
C134 C129 C122 C124 -19.2(5) . . . . ?
C134 C129 C130 C131 0.7(5) . . . . ?
C45 C47 C52 C53 -155.3(3) . . . . ?
C45 C47 C52 C57 27.4(5) . . . . ?
C45 C47 C49 Fe41 59.6(2) . . . . ?
C45 C47 C49 C48 0.3(4) . . . . ?
C55 C54 C53 C52 -0.6(5) . . . . ?
C55 C58 C63 C62 -177.5(3) . . . . ?
C55 C58 C59 C60 178.0(3) . . . . ?
C130 C129 C122 Fe11 71.0(4) . . . . ?
C130 C129 C122 C123 -21.4(5) . . . . ?
C130 C129 C122 C124 165.3(3) . . . . ?
C130 C129 C134 C133 0.8(5) . . . . ?
C97 C93 C92 C88 165.3(3) . . . . ?
C97 C93 C78 C89 -165.8(3) . . . . ?
C97 C96 C95 C94 0.0(5) . . . . ?
C112 C113 C114 C115 -1.6(5) . . . . ?
C112 C120 C119 Fe11 123.3(3) . . . . ?
C112 C120 C119 C121 -177.6(3) . . . . ?
C43 C42 C35 C40 -6.1(5) . . . . ?
C43 C42 C35 C36 175.1(3) . . . . ?
C43 C42 C44 Fe41 -58.3(2) . . . . ?
C43 C42 C44 C51 1.6(4) . . . . ?
C43 C50 C51 Fe41 60.3(2) . . . . ?
C43 C50 C51 C44 1.2(4) . . . . ?
C17 C26 C27 C28 -162.9(3) . . . . ?
C17 C26 C25 C24 162.5(3) . . . . ?
C70 C67 C68 C69 168.2(3) . . . . ?
C70 C67 C66 C65 -167.5(4) . . . . ?
C70 C71 C72 C73 1.0(6) . . . . ?
C100 C109 C110 C111 176.3(3) . . . . ?
C100 C109 C108 C107 -175.6(3) . . . . ?
C23 C32 C33 C34 175.0(3) . . . . ?
C23 C28 C27 C26 0.5(5) . . . . ?
C124 C122 C123 Fe11 -58.6(2) . . . . ?
C124 C122 C123 C125 0.7(3) . . . . ?
C32 C31 C30 C29 0.9(5) . . . . ?
C32 C23 C28 C27 165.5(3) . . . . ?
C32 C23 C24 C25 -166.4(3) . . . . ?
C105 C100 C109 C110 -38.9(5) . . . . ?
C105 C100 C109 C108 136.9(3) . . . . ?
C105 C100 C101 C102 -7.0(5) . . . . ?
C74 C73 C72 C71 6.1(5) . . . . ?
C75 C70 C67 C68 35.8(5) . . . . ?
C75 C70 C67 C66 -152.3(4) . . . . ?
C75 C70 C71 C72 -8.0(5) . . . . ?
C75 C74 C73 C2 164.0(3) . . . . ?
C75 C74 C73 C72 -6.3(5) . . . . ?
C57 C52 C53 C54 0.0(4) . . . . ?
C28 C23 C32 C31 43.8(5) . . . . ?
C28 C23 C32 C33 -132.0(3) . . . . ?
C28 C23 C24 C25 5.6(5) . . . . ?
C99 C94 C95 C96 5.3(5) . . . . ?
C81 C80 C82 C84 151.2(3) . . . . ?
C81 C80 C82 C153 -12.5(5) . . . . ?
C40 C35 C36 C37 4.3(5) . . . . ?
C98 C97 C96 C95 -5.6(5) . . . . ?
C7 C5 C76 C77 146.4(3) . . . . ?
C7 C5 C3 C4 -146.9(4) . . . . ?
C96 C97 C98 C99 6.1(5) . . . . ?
C73 C2 C13 C9 -159.5(4) . . . . ?
C73 C2 C14 C10 158.8(4) . . . . ?
C73 C74 C75 C70 -0.7(5) . . . . ?
C5 C7 C9 C13 150.6(4) . . . . ?
C5 C7 C10 C14 -151.1(4) . . . . ?
C5 C76 C77 C6 1.0(5) . . . . ?
C5 C3 C4 C6 0.2(6) . . . . ?
C21 C20 C16 C1 153.0(3) . . . . ?
C21 C20 C16 C15 -36.0(5) . . . . ?
C21 C20 C19 C18 5.4(5) . . . . ?
C20 C21 C22 C17 0.8(5) . . . . ?
C20 C16 C1 C12 166.5(3) . . . . ?
C20 C16 C15 C11 -165.4(3) . . . . ?
C20 C19 C18 C17 0.7(5) . . . . ?
C27 C26 C17 C18 46.9(5) . . . . ?
C27 C26 C17 C22 -144.8(3) . . . . ?
C27 C26 C25 C24 -7.2(5) . . . . ?
C95 C94 C99 C98 -4.8(5) . . . . ?
C16 C20 C19 C18 -165.4(3) . . . . ?
C16 C1 C12 C8 -1.5(5) . . . . ?
C127 C120 C119 Fe11 -58.7(2) . . . . ?
C127 C120 C119 C121 0.3(4) . . . . ?
C145 C144 C143 C142 4.9(5) . . . . ?
C120 C112 C117 C116 178.5(3) . . . . ?
C120 C127 C128 Fe11 59.6(2) . . . . ?
C120 C127 C128 C121 0.2(4) . . . . ?
C120 C119 C121 Fe11 -60.1(2) . . . . ?
C120 C119 C121 C128 -0.2(4) . . . . ?
C131 C132 C133 C134 -0.1(5) . . . . ?
C90 C79 C150 C151 164.7(3) . . . . ?
C90 C79 C150 C149 -5.8(5) . . . . ?
C90 C79 C91 C87 -9.4(5) . . . . ?
C63 C58 C55 C54 28.9(5) . . . . ?
C63 C58 C55 C56 -151.7(3) . . . . ?
C63 C58 C59 C60 -1.9(5) . . . . ?
C63 C62 C61 C60 -0.5(5) . . . . ?
C63 C62 C61 C64 178.1(3) . . . . ?
C37 C38 C29 C30 39.6(5) . . . . ?
C37 C38 C29 C34 -140.5(3) . . . . ?
C37 C38 C39 C40 3.6(5) . . . . ?
C92 C93 C97 C98 31.0(5) . . . . ?
C92 C93 C97 C96 -141.6(3) . . . . ?
C92 C93 C78 C89 6.2(5) . . . . ?
C11 C8 C12 C1 6.3(5) . . . . ?
C152 C147 C144 C145 161.7(3) . . . . ?
C152 C147 C144 C143 -28.4(5) . . . . ?
C152 C147 C148 C149 6.9(5) . . . . ?
C6 C8 C12 C1 -160.1(3) . . . . ?
C44 C42 C35 C40 172.1(3) . . . . ?
C44 C42 C35 C36 -6.8(5) . . . . ?
C44 C42 C43 Fe41 58.0(2) . . . . ?
C44 C42 C43 C50 -0.9(4) . . . . ?
C136 C135 C132 C133 137.2(3) . . . . ?
C136 C135 C132 C131 -43.0(5) . . . . ?
C136 C135 C140 C139 2.0(5) . . . . ?
C1 C16 C15 C11 6.2(5) . . . . ?
C19 C20 C16 C1 -36.6(5) . . . . ?
C19 C20 C16 C15 134.4(3) . . . . ?
C91 C79 C150 C151 -5.4(5) . . . . ?
C91 C79 C150 C149 -175.9(3) . . . . ?
C91 C79 C90 C86 9.3(5) . . . . ?
C67 C70 C75 C74 -162.6(3) . . . . ?
C67 C70 C71 C72 162.6(3) . . . . ?
C67 C68 C69 C64 -0.2(6) . . . . ?
C67 C66 C65 C64 -0.4(6) . . . . ?
C18 C17 C22 C21 5.3(5) . . . . ?
C68 C67 C66 C65 4.5(6) . . . . ?
C78 C93 C97 C98 -157.3(3) . . . . ?
C78 C93 C97 C96 30.1(5) . . . . ?
C78 C93 C92 C88 -6.8(5) . . . . ?
C146 C141 C142 C143 -6.1(5) . . . . ?
C22 C17 C18 C19 -6.1(5) . . . . ?
C22 C21 C20 C16 164.4(3) . . . . ?
C22 C21 C20 C19 -6.2(5) . . . . ?
C8 C11 C15 C16 -1.4(5) . . . . ?
C8 C6 C77 C76 -150.5(3) . . . . ?
C8 C6 C4 C3 150.2(4) . . . . ?
C109 C100 C105 C104 -164.6(3) . . . . ?
C109 C100 C101 C102 165.4(3) . . . . ?
C110 C109 C108 C107 0.4(5) . . . . ?
C149 C150 C151 C152 7.6(5) . . . . ?
C137 C138 C141 C146 145.6(3) . . . . ?
C137 C138 C141 C142 -28.1(5) . . . . ?
C143 C144 C145 C146 -5.4(5) . . . . ?
C140 C139 C138 C141 175.5(3) . . . . ?
C140 C139 C138 C137 -1.0(5) . . . . ?
C140 C135 C132 C133 -44.9(4) . . . . ?
C140 C135 C132 C131 135.0(3) . . . . ?
C140 C135 C136 C137 -1.4(5) . . . . ?
C88 C85 C83 C154 -25.1(5) . . . . ?
C88 C85 C83 C81 136.3(3) . . . . ?
C88 C85 C89 C78 -6.7(5) . . . . ?
C62 C61 C64 C69 30.4(5) . . . . ?
C62 C61 C64 C65 -144.2(4) . . . . ?
C60 C61 C64 C69 -151.2(4) . . . . ?
C60 C61 C64 C65 34.3(5) . . . . ?
C107 C106 C111 C110 1.9(5) . . . . ?
C107 C106 C115 C114 138.6(3) . . . . ?
C107 C106 C115 C116 -40.1(4) . . . . ?
C76 C5 C3 C4 14.3(5) . . . . ?
C61 C60 C59 C58 0.2(5) . . . . ?
C61 C64 C69 C68 -170.6(3) . . . . ?
C61 C64 C65 C66 170.8(3) . . . . ?
C89 C85 C83 C154 172.0(3) . . . . ?
C89 C85 C83 C81 -26.5(5) . . . . ?
C89 C85 C88 C92 6.1(5) . . . . ?
C59 C58 C55 C54 -151.0(3) . . . . ?
C59 C58 C55 C56 28.3(5) . . . . ?
C59 C58 C63 C62 2.5(5) . . . . ?
C59 C60 C61 C62 1.0(5) . . . . ?
C59 C60 C61 C64 -177.5(3) . . . . ?
C25 C26 C17 C18 -122.3(4) . . . . ?
C25 C26 C17 C22 45.9(5) . . . . ?
C25 C26 C27 C28 6.4(5) . . . . ?
C119 C121 C128 Fe11 -60.1(2) . . . . ?
C119 C121 C128 C127 0.0(4) . . . . ?
C36 C35 C40 C39 -3.8(5) . . . . ?
C13 C2 C73 C74 -22.4(5) . . . . ?
C13 C2 C73 C72 147.5(4) . . . . ?
C13 C2 C14 C10 -11.0(7) . . . . ?
C71 C70 C75 C74 7.8(5) . . . . ?
C71 C70 C67 C68 -134.3(4) . . . . ?
C71 C70 C67 C66 37.6(5) . . . . ?
C142 C141 C146 C145 5.6(5) . . . . ?
C102 C103 C94 C99 -38.4(5) . . . . ?
C102 C103 C94 C95 130.6(4) . . . . ?
C102 C103 C104 C105 -7.0(5) . . . . ?
C66 C67 C68 C69 -4.2(6) . . . . ?
C77 C6 C8 C11 27.3(5) . . . . ?
C77 C6 C8 C12 -166.6(3) . . . . ?
C77 C6 C4 C3 -14.0(5) . . . . ?
C69 C64 C65 C66 -3.9(6) . . . . ?
C117 C112 C120 Fe11 72.1(4) . . . . ?
C117 C112 C120 C127 164.4(3) . . . . ?
C117 C112 C120 C119 -18.1(5) . . . . ?
C15 C16 C1 C12 -4.8(5) . . . . ?
C15 C11 C8 C6 162.1(3) . . . . ?
C15 C11 C8 C12 -4.9(5) . . . . ?
C148 C147 C144 C145 -28.6(5) . . . . ?
C148 C147 C144 C143 141.3(3) . . . . ?
C148 C147 C152 C151 -7.8(5) . . . . ?
C9 C7 C5 C76 -160.1(3) . . . . ?
C9 C7 C5 C3 0.4(5) . . . . ?
C9 C7 C10 C14 9.1(7) . . . . ?
C3 C5 C76 C77 -14.8(5) . . . . ?
C101 C100 C105 C104 7.7(5) . . . . ?
C101 C100 C109 C110 149.1(3) . . . . ?
C101 C100 C109 C108 -35.2(5) . . . . ?
C4 C6 C8 C11 -136.0(3) . . . . ?
C4 C6 C8 C12 30.1(5) . . . . ?
C4 C6 C77 C76 13.4(5) . . . . ?
C65 C64 C69 C68 4.2(6) . . . . ?
C128 C127 C120 Fe11 -58.8(2) . . . . ?
C128 C127 C120 C112 177.6(3) . . . . ?
C128 C127 C120 C119 -0.3(4) . . . . ?
C24 C23 C32 C31 -144.5(4) . . . . ?
C24 C23 C32 C33 39.8(5) . . . . ?
C24 C23 C28 C27 -6.4(5) . . . . ?
C108 C109 C110 C111 0.4(5) . . . . ?
C14 C2 C73 C74 168.2(4) . . . . ?
C14 C2 C73 C72 -21.9(6) . . . . ?
C14 C2 C13 C9 10.5(6) . . . . ?
C10 C7 C5 C76 -0.7(5) . . . . ?
C10 C7 C5 C3 159.7(4) . . . . ?
C10 C7 C9 C13 -9.7(6) . . . . ?
C165 C170 C169 C168 -60.3(6) . . . . ?
C165 C166 C167 C168 52.6(7) . . . . ?
C170 C165 C166 C167 -58.3(7) . . . . ?
C170 C169 C168 C167 51.8(6) . . . . ?
C169 C168 C167 C166 -50.7(8) . . . . ?
C166 C165 C170 C169 61.3(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 616.7 187.0 ?
2 0.258 0.635 0.128 18.8 0.0 ?
3 0.318 0.423 0.486 15.8 0.0 ?
4 0.448 0.618 0.831 33.8 0.0 ?
5 0.552 0.382 0.169 33.8 0.0 ?
6 0.682 0.577 0.514 15.8 0.0 ?
7 0.742 0.365 0.872 18.8 0.0 ?
