#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:26:47 +0300 (Thu, 05 May 2022) $
#$Revision: 274966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566276.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_1566276
loop_
_publ_author_name
'Kunde, Tom'
'Pausch, Tobias'
'Guńka, Piotr A'
'Krzyżanowski, Maurycy'
'Kasprzak, Artur'
'Schmidt, Bernd M.'
_publ_section_title
;
 Fast, solvent-free synthesis of ferrocene-containing organic cages
 via dynamic covalent chemistry in the solid state.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2877
_journal_page_last               2883
_journal_paper_doi               10.1039/d1sc06372c
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C113 H114 Cl18 Fe3 N6'
_chemical_formula_weight         2361.76
_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_method           SHELXL-2018/3
_audit_update_record
;
2021-11-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.3950(10)
_cell_angle_beta                 99.882(2)
_cell_angle_gamma                91.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0318(3)
_cell_length_b                   17.0394(2)
_cell_length_c                   21.0388(4)
_cell_measurement_reflns_used    40746
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.9110
_cell_measurement_theta_min      1.9830
_cell_volume                     5519.49(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.822
_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       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            106018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.837
_diffrn_reflns_theta_min         1.979
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2436
_exptl_transmission_factor_max   1.410
_exptl_transmission_factor_min   0.658
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         28532
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1225P)²+8.6764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22150
_reflns_number_total             28532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06372c2.cif
_cod_data_source_block           PMS5_auto
_cod_depositor_comments
'Adding full bibliography for 1566274--1566277.cif.'
_cod_original_cell_volume        5519.48(17)
_cod_database_code               1566276
_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_min   0.64792
_shelx_estimated_absorpt_t_max   1.00000
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
Fe1 Fe 0.52594(3) 0.91146(2) 0.65365(2) 0.01865(9) Uani 1 1 d . . . . .
Fe2 Fe 0.25166(3) 0.42439(2) 0.49258(2) 0.01820(9) Uani 1 1 d . . . . .
Fe3 Fe -0.03259(3) 0.82316(2) 0.33910(2) 0.02093(10) Uani 1 1 d . . . . .
Cl4 Cl 0.69448(6) 0.09148(5) 0.92739(5) 0.03718(19) Uani 1 1 d . . . . .
Cl8 Cl 0.34885(6) 0.62792(5) 0.72554(5) 0.0397(2) Uani 1 1 d . . . . .
Cl7 Cl 0.58622(6) -0.02019(6) 0.96718(5) 0.0410(2) Uani 1 1 d . . . . .
Cl6 Cl 0.73986(7) -0.07274(5) 0.92003(5) 0.0396(2) Uani 1 1 d . . . . .
Cl12 Cl 0.59008(7) 0.69512(6) 0.93120(5) 0.0468(2) Uani 1 1 d . . . . .
Cl16 Cl 0.79778(7) 0.88351(6) 0.08503(5) 0.0496(2) Uani 1 1 d . . . . .
Cl20 Cl 0.24851(6) 0.81011(7) 0.51571(5) 0.0459(2) Uani 1 1 d . . . . .
Cl15 Cl 0.52519(8) 0.79666(6) 0.84301(5) 0.0493(2) Uani 1 1 d . . . . .
Cl24 Cl 0.16243(7) 0.54163(6) 0.27027(6) 0.0485(2) Uani 1 1 d . . . . .
Cl14 Cl 0.41244(7) 0.72577(9) 0.91159(5) 0.0564(3) Uani 1 1 d . . . . .
Cl10 Cl 0.20955(7) 0.71531(7) 0.76985(6) 0.0548(3) Uani 1 1 d . . . . .
Cl22 Cl 0.18149(8) 0.96659(7) 0.51775(6) 0.0561(3) Uani 1 1 d . . . . .
Cl27 Cl 0.30686(8) 0.63297(9) 0.24621(6) 0.0597(3) Uani 1 1 d . . . . .
Cl26 Cl 0.25537(8) 0.66849(8) 0.37396(7) 0.0608(3) Uani 1 1 d . . . . .
Cl18 Cl 0.87702(9) 0.77693(8) -0.01000(7) 0.0654(3) Uani 1 1 d . . . . .
Cl11 Cl 0.26389(8) 0.73633(9) 0.65139(8) 0.0661(3) Uani 1 1 d . . . . .
Cl19 Cl 0.76282(12) 0.71246(8) 0.06352(7) 0.0765(4) Uani 1 1 d . . . . .
Cl23 Cl 0.30444(9) 0.91136(9) 0.43578(7) 0.0663(3) Uani 1 1 d . . . . .
N63 N 0.66498(17) 0.80183(15) 0.29514(13) 0.0242(5) Uani 1 1 d . . . . .
N35 N 0.33066(17) 0.75656(16) 0.12569(13) 0.0244(5) Uani 1 1 d . . . . .
N117 N -0.15577(17) 0.89868(16) 0.70185(12) 0.0248(5) Uani 1 1 d . . . . .
N49 N 0.51060(16) 0.46443(15) 0.21180(13) 0.0226(5) Uani 1 1 d . . . . .
N103 N -0.01884(18) 0.59902(16) 0.77031(14) 0.0279(5) Uani 1 1 d . . . . .
N89 N 0.19115(16) 0.92460(16) 0.89510(13) 0.0239(5) Uani 1 1 d . . . . .
C94 C 0.25193(19) 0.93272(18) 0.79960(15) 0.0224(6) Uani 1 1 d . . . . .
C90 C 0.18165(19) 0.91589(17) 0.83275(15) 0.0221(5) Uani 1 1 d . . . . .
H90 H 0.127501 0.897925 0.806560 0.026 Uiso 1 1 calc R U . . .
C74 C 0.5000(2) 0.80072(17) 0.67282(15) 0.0241(6) Uani 1 1 d . . . . .
H74 H 0.462567 0.788795 0.700396 0.029 Uiso 1 1 calc R U . . .
C122 C -0.0713(2) 0.86250(18) 0.61688(15) 0.0229(6) Uani 1 1 d . . . . .
C71 C 0.55260(18) 0.82033(16) 0.58071(14) 0.0208(5) Uani 1 1 d . . . . .
C67 C 0.50448(19) 0.78168(17) 0.39434(15) 0.0225(6) Uani 1 1 d . . . . .
H67 H 0.459626 0.758069 0.359198 0.027 Uiso 1 1 calc R U . . .
C125 C -0.04603(19) 0.76989(17) 0.41572(14) 0.0213(5) Uani 1 1 d . . . . .
C68 C 0.57977(19) 0.81009(17) 0.37997(14) 0.0210(5) Uani 1 1 d . . . . .
C108 C 0.03533(18) 0.58508(17) 0.66895(15) 0.0216(5) Uani 1 1 d . . . . .
C111 C 0.13014(18) 0.45575(18) 0.49957(15) 0.0223(6) Uani 1 1 d . . . . .
C75 C 0.47795(19) 0.79833(17) 0.60360(15) 0.0226(6) Uani 1 1 d . . . . .
H75 H 0.423150 0.784509 0.577219 0.027 Uiso 1 1 calc R U . . .
C121 C 0.00535(19) 0.83478(18) 0.60191(15) 0.0233(6) Uani 1 1 d . . . . .
H121 H 0.051565 0.834257 0.636733 0.028 Uiso 1 1 calc R U . . .
C54 C 0.46631(18) 0.49676(17) 0.31815(15) 0.0215(5) Uani 1 1 d . . . . .
C40 C 0.19490(19) 0.77151(18) 0.15935(15) 0.0231(6) Uani 1 1 d . . . . .
C86 C -0.09949(18) 0.86464(18) 0.81173(14) 0.0209(5) Uani 1 1 d . . . . .
C64 C 0.59311(19) 0.79177(17) 0.31095(14) 0.0222(6) Uani 1 1 d . . . . .
H64 H 0.545973 0.771573 0.276759 0.027 Uiso 1 1 calc R U . . .
C129 C -0.1161(2) 0.74692(19) 0.36170(15) 0.0253(6) Uani 1 1 d . . . . .
H129 H -0.173977 0.756127 0.363561 0.030 Uiso 1 1 calc R U . . .
C126 C 0.02924(19) 0.74470(17) 0.39078(15) 0.0228(6) Uani 1 1 d . . . . .
H126 H 0.085308 0.751752 0.415616 0.027 Uiso 1 1 calc R U . . .
C105 C 0.09970(18) 0.50035(17) 0.55826(15) 0.0217(5) Uani 1 1 d . . . . .
C118 C -0.08461(19) 0.87948(18) 0.68601(15) 0.0231(6) Uani 1 1 d . . . . .
H118 H -0.038380 0.875962 0.719987 0.028 Uiso 1 1 calc R U . . .
C50 C 0.49688(18) 0.51754(17) 0.26155(15) 0.0222(6) Uani 1 1 d . . . . .
H50 H 0.506926 0.572777 0.261806 0.027 Uiso 1 1 calc R U . . .
C65 C 0.55814(18) 0.82291(16) 0.51182(14) 0.0202(5) Uani 1 1 d . . . . .
C88 C 0.11675(19) 0.9129(2) 0.92584(14) 0.0246(6) Uani 1 1 d . . . . .
H88A H 0.100178 0.966743 0.946447 0.030 Uiso 1 1 calc R U . . .
H88B H 0.135107 0.884820 0.962002 0.030 Uiso 1 1 calc R U . . .
C57 C 0.37626(18) 0.44492(17) 0.48651(15) 0.0217(5) Uani 1 1 d . . . . .
C43 C 0.0199(2) 0.88191(19) 0.27873(16) 0.0264(6) Uani 1 1 d . . . . .
C115 C 0.16030(19) 0.48884(19) 0.45021(15) 0.0249(6) Uani 1 1 d . . . . .
H115 H 0.165011 0.544447 0.449976 0.030 Uiso 1 1 calc R U . . .
C106 C 0.08004(19) 0.58108(18) 0.56395(15) 0.0234(6) Uani 1 1 d . . . . .
H106 H 0.087935 0.607818 0.529987 0.028 Uiso 1 1 calc R U . . .
C53 C 0.44469(19) 0.41738(17) 0.32072(16) 0.0241(6) Uani 1 1 d . . . . .
H53 H 0.450157 0.374437 0.284797 0.029 Uiso 1 1 calc R U . . .
C36 C 0.25432(19) 0.73137(18) 0.11843(14) 0.0231(6) Uani 1 1 d . . . . .
H36 H 0.234222 0.684493 0.085177 0.028 Uiso 1 1 calc R U . . .
C120 C 0.01534(19) 0.80775(18) 0.53659(15) 0.0236(6) Uani 1 1 d . . . . .
H120 H 0.068291 0.788998 0.527351 0.028 Uiso 1 1 calc R U . . .
C34 C 0.38228(19) 0.71407(18) 0.07928(15) 0.0232(6) Uani 1 1 d . . . . .
H34A H 0.399198 0.750752 0.052423 0.028 Uiso 1 1 calc R U . . .
H34B H 0.348154 0.667530 0.048875 0.028 Uiso 1 1 calc R U . . .
C85 C -0.10893(19) 0.78092(18) 0.80391(14) 0.0222(6) Uani 1 1 d . . . . .
C72 C 0.62086(19) 0.83589(18) 0.63677(15) 0.0228(6) Uani 1 1 d . . . . .
H72 H 0.678033 0.851338 0.636350 0.027 Uiso 1 1 calc R U . . .
C104 C 0.00187(18) 0.63122(18) 0.72537(15) 0.0229(6) Uani 1 1 d . . . . .
H104 H -0.004607 0.687140 0.728569 0.027 Uiso 1 1 calc R U . . .
C87 C -0.02582(18) 0.90811(17) 0.85022(14) 0.0204(5) Uani 1 1 d . . . . .
C58 C 0.35339(19) 0.50153(18) 0.54114(15) 0.0242(6) Uani 1 1 d . . . . .
H58 H 0.356487 0.558446 0.547019 0.029 Uiso 1 1 calc R U . . .
C93 C 0.2326(2) 0.94380(19) 0.73493(16) 0.0256(6) Uani 1 1 d . . . . .
H93 H 0.175217 0.937963 0.712757 0.031 Uiso 1 1 calc R U . . .
C51 C 0.40741(17) 0.46298(17) 0.42903(15) 0.0210(5) Uani 1 1 d . . . . .
C98 C 0.5358(2) 1.01365(18) 0.72707(16) 0.0282(6) Uani 1 1 d . . . . .
H98 H 0.561049 1.018747 0.772152 0.034 Uiso 1 1 calc R U . . .
C28 C 0.46118(19) 0.68478(17) 0.11627(14) 0.0211(5) Uani 1 1 d . . . . .
C119 C -0.05131(19) 0.80782(17) 0.48451(14) 0.0213(5) Uani 1 1 d . . . . .
C91 C 0.38109(19) 0.97037(17) 0.73352(15) 0.0222(6) Uani 1 1 d . . . . .
C97 C 0.4481(2) 0.99073(17) 0.69874(16) 0.0237(6) Uani 1 1 d . . . . .
C32 C 0.60265(19) 0.71423(18) 0.18352(14) 0.0222(6) Uani 1 1 d . . . . .
C29 C 0.46454(19) 0.60368(17) 0.12039(14) 0.0217(5) Uani 1 1 d . . . . .
C31 C 0.60677(19) 0.63319(18) 0.18653(15) 0.0228(6) Uani 1 1 d . . . . .
C66 C 0.49423(19) 0.78748(17) 0.45943(15) 0.0227(6) Uani 1 1 d . . . . .
H66 H 0.442830 0.766936 0.468186 0.027 Uiso 1 1 calc R U . . .
C52 C 0.4156(2) 0.40102(18) 0.37471(16) 0.0258(6) Uani 1 1 d . . . . .
H52 H 0.400886 0.346891 0.375268 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2215(2) 0.83792(19) 0.21080(16) 0.0269(6) Uani 1 1 d . . . . .
H39 H 0.278982 0.858301 0.220168 0.032 Uiso 1 1 calc R U . . .
C56 C 0.43011(19) 0.54187(17) 0.42697(15) 0.0230(6) Uani 1 1 d . . . . .
H56 H 0.425670 0.584746 0.463230 0.028 Uiso 1 1 calc R U . . .
C55 C 0.45909(19) 0.55818(17) 0.37243(15) 0.0235(6) Uani 1 1 d . . . . .
H55 H 0.474343 0.612229 0.371989 0.028 Uiso 1 1 calc R U . . .
C59 C 0.3254(2) 0.4579(2) 0.58482(15) 0.0268(6) Uani 1 1 d . . . . .
H59 H 0.306493 0.480691 0.624800 0.032 Uiso 1 1 calc R U . . .
C100 C 0.5179(2) 1.01250(18) 0.61561(18) 0.0293(7) Uani 1 1 d . . . . .
H100 H 0.529129 1.016519 0.573498 0.035 Uiso 1 1 calc R U . . .
C130 C -0.0133(2) 0.99808(18) 0.85525(15) 0.0240(6) Uani 1 1 d . . . . .
H13A H -0.039008 1.010330 0.812476 0.029 Uiso 1 1 calc R U . . .
H13B H 0.048196 1.012980 0.863079 0.029 Uiso 1 1 calc R U . . .
C127 C 0.0054(2) 0.70719(18) 0.32214(15) 0.0251(6) Uani 1 1 d . . . . .
H127 H 0.042777 0.685601 0.293285 0.030 Uiso 1 1 calc R U . . .
C61 C 0.3612(2) 0.36599(19) 0.49814(16) 0.0256(6) Uani 1 1 d . . . . .
H61 H 0.370383 0.316582 0.470001 0.031 Uiso 1 1 calc R U . . .
C69 C 0.6415(2) 0.85069(18) 0.43222(16) 0.0257(6) Uani 1 1 d . . . . .
H69 H 0.691506 0.873861 0.423362 0.031 Uiso 1 1 calc R U . . .
C33 C 0.52970(19) 0.74054(18) 0.14831(14) 0.0221(6) Uani 1 1 d . . . . .
C30 C 0.53806(19) 0.57758(17) 0.15409(14) 0.0222(6) Uani 1 1 d . . . . .
C78 C 0.6845(2) 0.60339(18) 0.22572(15) 0.0251(6) Uani 1 1 d . . . . .
H78A H 0.710887 0.647834 0.262795 0.030 Uiso 1 1 calc R U . . .
H78B H 0.665875 0.559149 0.244836 0.030 Uiso 1 1 calc R U . . .
C37 C 0.0795(2) 0.84566(19) 0.23623(15) 0.0245(6) Uani 1 1 d . . . . .
C70 C 0.6306(2) 0.85761(19) 0.49701(15) 0.0257(6) Uani 1 1 d . . . . .
H70 H 0.672880 0.886380 0.532063 0.031 Uiso 1 1 calc R U . . .
C84 C -0.04385(19) 0.73993(18) 0.83475(14) 0.0223(6) Uani 1 1 d . . . . .
C62 C 0.6725(2) 0.77523(18) 0.22466(15) 0.0243(6) Uani 1 1 d . . . . .
H62A H 0.727931 0.751324 0.222256 0.029 Uiso 1 1 calc R U . . .
H62B H 0.672163 0.823020 0.204918 0.029 Uiso 1 1 calc R U . . .
C132 C -0.1883(2) 0.73329(19) 0.76206(15) 0.0254(6) Uani 1 1 d . . . . .
H13C H -0.172700 0.679681 0.740009 0.030 Uiso 1 1 calc R U . . .
H13D H -0.212133 0.761561 0.727193 0.030 Uiso 1 1 calc R U . . .
C128 C -0.0839(2) 0.70790(19) 0.30477(16) 0.0280(6) Uani 1 1 d . . . . .
H128 H -0.116730 0.686024 0.262275 0.034 Uiso 1 1 calc R U . . .
C82 C 0.03798(18) 0.86665(18) 0.88199(14) 0.0212(5) Uani 1 1 d . . . . .
C101 C 0.4380(2) 0.99056(18) 0.62963(16) 0.0258(6) Uani 1 1 d . . . . .
H101 H 0.386574 0.977919 0.598459 0.031 Uiso 1 1 calc R U . . .
C114 C 0.1821(2) 0.4249(2) 0.40153(15) 0.0271(6) Uani 1 1 d . . . . .
H114 H 0.203943 0.430292 0.363376 0.033 Uiso 1 1 calc R U . . .
C112 C 0.1336(2) 0.37007(19) 0.48053(17) 0.0275(6) Uani 1 1 d . . . . .
H112 H 0.117452 0.332293 0.504164 0.033 Uiso 1 1 calc R U . . .
C107 C 0.04912(19) 0.62241(18) 0.61876(15) 0.0243(6) Uani 1 1 d . . . . .
H107 H 0.037165 0.677334 0.621942 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1640(2) 0.87474(19) 0.24876(16) 0.0260(6) Uani 1 1 d . . . . .
H38 H 0.182699 0.920349 0.283680 0.031 Uiso 1 1 calc R U . . .
C109 C 0.0544(2) 0.50395(18) 0.66359(17) 0.0278(6) Uani 1 1 d . . . . .
H109 H 0.045556 0.477088 0.697270 0.033 Uiso 1 1 calc R U . . .
C92 C 0.2958(2) 0.96312(19) 0.70275(16) 0.0265(6) Uani 1 1 d . . . . .
H92 H 0.281111 0.971612 0.659143 0.032 Uiso 1 1 calc R U . . .
C73 C 0.5880(2) 0.82415(18) 0.69307(15) 0.0251(6) Uani 1 1 d . . . . .
H73 H 0.619440 0.830818 0.736671 0.030 Uiso 1 1 calc R U . . .
C99 C 0.5781(2) 1.02740(19) 0.67575(18) 0.0322(7) Uani 1 1 d . . . . .
H99 H 0.636400 1.043666 0.680797 0.039 Uiso 1 1 calc R U . . .
C80 C 0.3884(2) 0.54473(18) 0.08997(15) 0.0248(6) Uani 1 1 d . . . . .
H80A H 0.335997 0.573709 0.093819 0.030 Uiso 1 1 calc R U . . .
H80B H 0.388711 0.502479 0.115777 0.030 Uiso 1 1 calc R U . . .
C123 C -0.1365(2) 0.8672(2) 0.56522(17) 0.0342(8) Uani 1 1 d . . . . .
H123 H -0.188257 0.888845 0.574586 0.041 Uiso 1 1 calc R U . . .
C95 C 0.3367(2) 0.9397(2) 0.83079(15) 0.0262(6) Uani 1 1 d . . . . .
H95 H 0.351211 0.931858 0.874611 0.031 Uiso 1 1 calc R U . . .
C116 C -0.16525(19) 0.90644(19) 0.77168(14) 0.0233(6) Uani 1 1 d . . . . .
H11A H -0.222397 0.883902 0.772540 0.028 Uiso 1 1 calc R U . . .
H11B H -0.161747 0.964343 0.793348 0.028 Uiso 1 1 calc R U . . .
C110 C 0.0860(2) 0.46328(18) 0.60934(16) 0.0273(6) Uani 1 1 d . . . . .
H110 H 0.098786 0.408611 0.606590 0.033 Uiso 1 1 calc R U . . .
C113 C 0.1653(2) 0.3511(2) 0.42003(17) 0.0292(7) Uani 1 1 d . . . . .
H113 H 0.173794 0.298734 0.396300 0.035 Uiso 1 1 calc R U . . .
C76 C 0.5235(2) 0.82850(18) 0.14564(15) 0.0242(6) Uani 1 1 d . . . . .
H76A H 0.555050 0.862334 0.187490 0.029 Uiso 1 1 calc R U . . .
H76B H 0.463246 0.841782 0.141740 0.029 Uiso 1 1 calc R U . . .
C48 C 0.5428(2) 0.48974(17) 0.15740(15) 0.0234(6) Uani 1 1 d . . . . .
H48A H 0.511024 0.456910 0.115172 0.028 Uiso 1 1 calc R U . . .
H48B H 0.602878 0.476343 0.160175 0.028 Uiso 1 1 calc R U . . .
C83 C 0.03051(19) 0.78260(19) 0.87223(14) 0.0225(6) Uani 1 1 d . . . . .
C47 C -0.0712(2) 0.8763(2) 0.26215(18) 0.0321(7) Uani 1 1 d . . . . .
H47 H -0.104225 0.850725 0.220590 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3304(2) 0.3739(2) 0.55845(16) 0.0293(7) Uani 1 1 d . . . . .
H60 H 0.315816 0.331180 0.577761 0.035 Uiso 1 1 calc R U . . .
C96 C 0.3999(2) 0.9581(2) 0.79780(16) 0.0270(6) Uani 1 1 d . . . . .
H96 H 0.457373 0.962429 0.819532 0.032 Uiso 1 1 calc R U . . .
C102 C -0.0522(2) 0.64905(19) 0.82559(16) 0.0267(6) Uani 1 1 d . . . . .
H10A H -0.023348 0.635514 0.867044 0.032 Uiso 1 1 calc R U . . .
H10B H -0.113126 0.632938 0.820178 0.032 Uiso 1 1 calc R U . . .
C133 C -0.2563(2) 0.7224(2) 0.80332(17) 0.0303(7) Uani 1 1 d . . . . .
H13E H -0.233354 0.693448 0.837371 0.045 Uiso 1 1 calc R U . . .
H13F H -0.306005 0.691431 0.774419 0.045 Uiso 1 1 calc R U . . .
H13G H -0.272845 0.775274 0.824492 0.045 Uiso 1 1 calc R U . . .
C79 C 0.7507(2) 0.5733(2) 0.18330(18) 0.0320(7) Uani 1 1 d . . . . .
H79A H 0.798620 0.554477 0.210550 0.048 Uiso 1 1 calc R U . . .
H79B H 0.770816 0.617349 0.165412 0.048 Uiso 1 1 calc R U . . .
H79C H 0.725161 0.528862 0.146772 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0331(2) 0.94616(19) 0.37104(18) 0.0335(8) Uani 1 1 d . . . . .
H45 H -0.036303 0.975040 0.414428 0.040 Uiso 1 1 calc R U . . .
C44 C 0.0429(2) 0.92526(18) 0.34630(17) 0.0276(6) Uani 1 1 d . . . . .
H44 H 0.099109 0.937897 0.370431 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0532(2) 0.7797(2) 0.18351(16) 0.0295(7) Uani 1 1 d . . . . .
H42 H -0.004499 0.759815 0.173550 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6916(2) 0.00833(19) 0.96455(15) 0.0252(6) Uani 1 1 d . . . . .
H5 H 0.724107 0.023957 1.010850 0.030 Uiso 1 1 calc R U . . .
C134 C 0.1026(2) 0.7380(2) 0.90169(16) 0.0284(6) Uani 1 1 d . . . . .
H13H H 0.156968 0.768313 0.904357 0.034 Uiso 1 1 calc R U . . .
H13I H 0.103630 0.684599 0.871933 0.034 Uiso 1 1 calc R U . . .
C46 C -0.1032(2) 0.9161(2) 0.3193(2) 0.0369(8) Uani 1 1 d . . . . .
H46 H -0.161359 0.921534 0.322179 0.044 Uiso 1 1 calc R U . . .
C131 C -0.0523(2) 1.0500(2) 0.91057(17) 0.0298(7) Uani 1 1 d . . . . .
H13J H -0.025513 1.040075 0.953394 0.045 Uiso 1 1 calc R U . . .
H13K H -0.113379 1.035978 0.903100 0.045 Uiso 1 1 calc R U . . .
H13L H -0.042939 1.106994 0.910523 0.045 Uiso 1 1 calc R U . . .
C77 C 0.5590(2) 0.8484(2) 0.08747(17) 0.0320(7) Uani 1 1 d . . . . .
H77A H 0.619226 0.837624 0.092114 0.048 Uiso 1 1 calc R U . . .
H77B H 0.552427 0.905425 0.087174 0.048 Uiso 1 1 calc R U . . .
H77C H 0.527940 0.815060 0.045892 0.048 Uiso 1 1 calc R U . . .
C81 C 0.3856(2) 0.5041(2) 0.01691(17) 0.0322(7) Uani 1 1 d . . . . .
H81A H 0.434526 0.471076 0.012973 0.048 Uiso 1 1 calc R U . . .
H81B H 0.387330 0.545374 -0.008922 0.048 Uiso 1 1 calc R U . . .
H81C H 0.333130 0.469800 0.000111 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1102(2) 0.7430(2) 0.14551(16) 0.0282(6) Uani 1 1 d . . . . .
H41 H 0.091318 0.698132 0.109910 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5023(2) 0.7133(2) 0.87443(16) 0.0304(7) Uani 1 1 d . . . . .
H13 H 0.490426 0.665221 0.836712 0.037 Uiso 1 1 calc R U . . .
C124 C -0.1264(2) 0.8405(2) 0.50011(16) 0.0337(7) Uani 1 1 d . . . . .
H124 H -0.171370 0.844585 0.465367 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2513(2) 0.6668(2) 0.70093(19) 0.0339(7) Uani 1 1 d . . . . .
H9 H 0.210556 0.621528 0.674468 0.041 Uiso 1 1 calc R U . . .
C135 C 0.0952(3) 0.7263(3) 0.97129(18) 0.0415(9) Uani 1 1 d . . . . .
H13M H 0.097103 0.778993 1.001611 0.062 Uiso 1 1 calc R U . . .
H13N H 0.142400 0.695888 0.987347 0.062 Uiso 1 1 calc R U . . .
H13O H 0.041353 0.696562 0.969095 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7872(3) 0.7916(2) 0.02659(19) 0.0393(8) Uani 1 1 d . . . . .
H17 H 0.738086 0.794265 -0.009099 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2196(3) 0.8827(2) 0.4693(2) 0.0403(8) Uani 1 1 d . . . . .
H21 H 0.172785 0.858011 0.431929 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2625(3) 0.5918(3) 0.3033(2) 0.0420(9) Uani 1 1 d . . . . .
H25 H 0.301728 0.551788 0.318158 0.050 Uiso 1 1 calc R U . . .
C139 C 0.9166(9) 0.5007(8) 0.0857(5) 0.178(5) Uani 1 1 d . U . . .
H13P H 0.946398 0.450857 0.073818 0.214 Uiso 1 1 calc R U . . .
H13Q H 0.860282 0.486581 0.094775 0.214 Uiso 1 1 calc R U . . .
C140 C 0.8264(10) 0.5313(9) -0.0809(6) 0.188(7) Uani 1 1 d . U . . .
H14D H 0.785623 0.494815 -0.115096 0.282 Uiso 1 1 calc R U . . .
H14E H 0.875265 0.544739 -0.099689 0.282 Uiso 1 1 calc R U . . .
H14F H 0.799248 0.580631 -0.064354 0.282 Uiso 1 1 calc R U . . .
C141 C 0.9705(6) 0.5617(11) 0.1467(6) 0.183(6) Uani 1 1 d . U . . .
H14A H 1.027957 0.569881 0.138356 0.275 Uiso 1 1 calc R U . . .
H14B H 0.973254 0.539846 0.186439 0.275 Uiso 1 1 calc R U . . .
H14C H 0.943686 0.613237 0.153327 0.275 Uiso 1 1 calc R U . . .
C138 C 0.9093(10) 0.5432(6) 0.0364(5) 0.164(5) Uani 1 1 d . U . . .
H13R H 0.966455 0.555808 0.028028 0.197 Uiso 1 1 calc R U . . .
H13S H 0.883606 0.594720 0.051168 0.197 Uiso 1 1 calc R U . . .
C137 C 0.8531(6) 0.4945(8) -0.0298(5) 0.138(4) Uani 1 1 d . U . . .
H13T H 0.885106 0.448166 -0.047273 0.166 Uiso 1 1 calc R U . . .
H13U H 0.801758 0.472109 -0.018064 0.166 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C72 Fe1 C71 41.19(11) . . ?
C72 Fe1 C100 119.82(13) . . ?
C71 Fe1 C100 106.61(12) . . ?
C72 Fe1 C101 154.55(12) . . ?
C71 Fe1 C101 119.17(12) . . ?
C100 Fe1 C101 40.65(13) . . ?
C72 Fe1 C98 125.67(13) . . ?
C71 Fe1 C98 162.90(13) . . ?
C100 Fe1 C98 68.66(14) . . ?
C101 Fe1 C98 68.68(14) . . ?
C72 Fe1 C75 68.74(12) . . ?
C71 Fe1 C75 41.04(12) . . ?
C100 Fe1 C75 125.30(13) . . ?
C101 Fe1 C75 107.26(13) . . ?
C98 Fe1 C75 154.97(13) . . ?
C72 Fe1 C73 40.75(12) . . ?
C71 Fe1 C73 69.05(12) . . ?
C100 Fe1 C73 155.02(14) . . ?
C101 Fe1 C73 163.17(13) . . ?
C98 Fe1 C73 107.89(14) . . ?
C75 Fe1 C73 68.46(12) . . ?
C72 Fe1 C97 163.19(13) . . ?
C71 Fe1 C97 154.25(12) . . ?
C100 Fe1 C97 68.92(12) . . ?
C101 Fe1 C97 40.96(12) . . ?
C98 Fe1 C97 41.08(13) . . ?
C75 Fe1 C97 119.58(12) . . ?
C73 Fe1 C97 125.74(12) . . ?
C72 Fe1 C99 107.62(13) . . ?
C71 Fe1 C99 125.21(13) . . ?
C100 Fe1 C99 40.66(15) . . ?
C101 Fe1 C99 68.36(14) . . ?
C98 Fe1 C99 40.71(13) . . ?
C75 Fe1 C99 162.75(14) . . ?
C73 Fe1 C99 120.53(15) . . ?
C97 Fe1 C99 68.83(13) . . ?
C72 Fe1 C74 68.51(12) . . ?
C71 Fe1 C74 68.99(12) . . ?
C100 Fe1 C74 162.84(14) . . ?
C101 Fe1 C74 125.80(13) . . ?
C98 Fe1 C74 120.35(13) . . ?
C75 Fe1 C74 40.72(12) . . ?
C73 Fe1 C74 40.52(12) . . ?
C97 Fe1 C74 107.43(12) . . ?
C99 Fe1 C74 155.23(14) . . ?
C61 Fe2 C112 124.55(13) . . ?
C61 Fe2 C113 106.12(13) . . ?
C112 Fe2 C113 40.89(13) . . ?
C61 Fe2 C114 119.10(13) . . ?
C112 Fe2 C114 68.70(14) . . ?
C113 Fe2 C114 40.78(14) . . ?
C61 Fe2 C115 154.61(13) . . ?
C112 Fe2 C115 68.53(13) . . ?
C113 Fe2 C115 68.47(13) . . ?
C114 Fe2 C115 40.63(12) . . ?
C61 Fe2 C58 68.83(13) . . ?
C112 Fe2 C58 155.43(13) . . ?
C113 Fe2 C58 162.76(13) . . ?
C114 Fe2 C58 126.03(13) . . ?
C115 Fe2 C58 108.61(13) . . ?
C61 Fe2 C59 68.48(13) . . ?
C112 Fe2 C59 120.34(14) . . ?
C113 Fe2 C59 154.53(14) . . ?
C114 Fe2 C59 163.83(14) . . ?
C115 Fe2 C59 127.01(13) . . ?
C58 Fe2 C59 40.61(13) . . ?
C61 Fe2 C57 41.27(12) . . ?
C112 Fe2 C57 161.99(12) . . ?
C113 Fe2 C57 124.36(12) . . ?
C114 Fe2 C57 106.56(12) . . ?
C115 Fe2 C57 119.95(12) . . ?
C58 Fe2 C57 41.13(12) . . ?
C59 Fe2 C57 68.96(12) . . ?
C61 Fe2 C111 162.55(13) . . ?
C112 Fe2 C111 41.01(12) . . ?
C113 Fe2 C111 68.97(12) . . ?
C114 Fe2 C111 68.84(12) . . ?
C115 Fe2 C111 40.80(12) . . ?
C58 Fe2 C111 120.71(12) . . ?
C59 Fe2 C111 108.33(12) . . ?
C57 Fe2 C111 155.23(12) . . ?
C61 Fe2 C60 40.64(13) . . ?
C112 Fe2 C60 106.97(14) . . ?
C113 Fe2 C60 118.94(14) . . ?
C114 Fe2 C60 153.76(13) . . ?
C115 Fe2 C60 163.93(13) . . ?
C58 Fe2 C60 68.68(13) . . ?
C59 Fe2 C60 40.77(13) . . ?
C57 Fe2 C60 69.16(13) . . ?
C111 Fe2 C60 125.85(13) . . ?
C129 Fe3 C47 118.60(14) . . ?
C129 Fe3 C46 104.07(14) . . ?
C47 Fe3 C46 41.10(14) . . ?
C129 Fe3 C128 40.99(13) . . ?
C47 Fe3 C128 103.35(15) . . ?
C46 Fe3 C128 119.13(16) . . ?
C129 Fe3 C43 155.92(13) . . ?
C47 Fe3 C43 41.24(13) . . ?
C46 Fe3 C43 69.09(13) . . ?
C128 Fe3 C43 120.77(13) . . ?
C129 Fe3 C125 41.18(12) . . ?
C47 Fe3 C125 156.48(13) . . ?
C46 Fe3 C125 121.91(13) . . ?
C128 Fe3 C125 68.88(12) . . ?
C43 Fe3 C125 161.64(13) . . ?
C129 Fe3 C127 68.75(13) . . ?
C47 Fe3 C127 120.38(14) . . ?
C46 Fe3 C127 155.62(16) . . ?
C128 Fe3 C127 40.41(13) . . ?
C43 Fe3 C127 107.50(12) . . ?
C125 Fe3 C127 68.84(12) . . ?
C129 Fe3 C45 121.80(13) . . ?
C47 Fe3 C45 68.84(15) . . ?
C46 Fe3 C45 40.62(16) . . ?
C128 Fe3 C45 156.42(15) . . ?
C43 Fe3 C45 68.79(13) . . ?
C125 Fe3 C45 108.99(13) . . ?
C127 Fe3 C45 162.56(15) . . ?
C129 Fe3 C44 159.80(13) . . ?
C47 Fe3 C44 68.89(15) . . ?
C46 Fe3 C44 68.48(15) . . ?
C128 Fe3 C44 159.13(13) . . ?
C43 Fe3 C44 40.87(13) . . ?
C125 Fe3 C44 125.68(13) . . ?
C127 Fe3 C44 125.65(13) . . ?
C45 Fe3 C44 40.58(13) . . ?
C129 Fe3 C126 68.67(12) . . ?
C47 Fe3 C126 158.52(13) . . ?
C46 Fe3 C126 160.33(14) . . ?
C128 Fe3 C126 68.12(13) . . ?
C43 Fe3 C126 124.90(12) . . ?
C125 Fe3 C126 40.81(12) . . ?
C127 Fe3 C126 40.59(12) . . ?
C45 Fe3 C126 126.59(14) . . ?
C44 Fe3 C126 111.76(13) . . ?
C64 N63 C62 118.2(3) . . ?
C36 N35 C34 117.7(3) . . ?
C118 N117 C116 118.3(3) . . ?
C50 N49 C48 119.9(3) . . ?
C104 N103 C102 119.5(3) . . ?
C90 N89 C88 119.6(3) . . ?
C95 C94 C93 118.7(3) . . ?
C95 C94 C90 122.6(3) . . ?
C93 C94 C90 118.7(3) . . ?
N89 C90 C94 122.2(3) . . ?
C73 C74 C75 107.9(3) . . ?
C73 C74 Fe1 69.36(17) . . ?
C75 C74 Fe1 69.24(16) . . ?
C121 C122 C123 118.7(3) . . ?
C121 C122 C118 119.9(3) . . ?
C123 C122 C118 121.3(3) . . ?
C75 C71 C72 107.1(3) . . ?
C75 C71 C65 126.0(3) . . ?
C72 C71 C65 126.9(3) . . ?
C75 C71 Fe1 69.66(16) . . ?
C72 C71 Fe1 69.37(16) . . ?
C65 C71 Fe1 127.96(19) . . ?
C66 C67 C68 120.8(3) . . ?
C129 C125 C126 107.1(3) . . ?
C129 C125 C119 126.2(3) . . ?
C126 C125 C119 126.6(3) . . ?
C129 C125 Fe3 68.54(17) . . ?
C126 C125 Fe3 70.12(16) . . ?
C119 C125 Fe3 129.1(2) . . ?
C69 C68 C67 118.4(3) . . ?
C69 C68 C64 122.5(3) . . ?
C67 C68 C64 119.0(3) . . ?
C107 C108 C109 118.3(3) . . ?
C107 C108 C104 119.2(3) . . ?
C109 C108 C104 122.5(3) . . ?
C115 C111 C112 107.0(3) . . ?
C115 C111 C105 126.9(3) . . ?
C112 C111 C105 126.1(3) . . ?
C115 C111 Fe2 69.38(17) . . ?
C112 C111 Fe2 69.01(17) . . ?
C105 C111 Fe2 127.5(2) . . ?
C74 C75 C71 108.5(3) . . ?
C74 C75 Fe1 70.04(17) . . ?
C71 C75 Fe1 69.30(16) . . ?
C122 C121 C120 120.8(3) . . ?
C55 C54 C53 118.0(3) . . ?
C55 C54 C50 119.0(3) . . ?
C53 C54 C50 122.9(3) . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 C36 121.3(3) . . ?
C41 C40 C36 119.4(3) . . ?
C85 C86 C87 120.5(3) . . ?
C85 C86 C116 119.0(3) . . ?
C87 C86 C116 120.1(3) . . ?
N63 C64 C68 122.8(3) . . ?
C128 C129 C125 108.1(3) . . ?
C128 C129 Fe3 70.03(18) . . ?
C125 C129 Fe3 70.27(17) . . ?
C127 C126 C125 108.3(3) . . ?
C127 C126 Fe3 69.37(17) . . ?
C125 C126 Fe3 69.08(16) . . ?
C110 C105 C106 117.5(3) . . ?
C110 C105 C111 121.6(3) . . ?
C106 C105 C111 120.9(3) . . ?
N117 C118 C122 122.4(3) . . ?
N49 C50 C54 122.9(3) . . ?
C66 C65 C70 117.8(3) . . ?
C66 C65 C71 121.3(3) . . ?
C70 C65 C71 120.7(3) . . ?
N89 C88 C82 118.2(2) . . ?
C58 C57 C61 106.5(3) . . ?
C58 C57 C51 127.3(3) . . ?
C61 C57 C51 126.1(3) . . ?
C58 C57 Fe2 69.28(16) . . ?
C61 C57 Fe2 68.83(17) . . ?
C51 C57 Fe2 125.8(2) . . ?
C44 C43 C47 107.4(3) . . ?
C44 C43 C37 125.6(3) . . ?
C47 C43 C37 126.9(3) . . ?
C44 C43 Fe3 69.99(17) . . ?
C47 C43 Fe3 68.80(18) . . ?
C37 C43 Fe3 123.6(2) . . ?
C114 C115 C111 108.8(3) . . ?
C114 C115 Fe2 69.67(18) . . ?
C111 C115 Fe2 69.82(17) . . ?
C107 C106 C105 120.7(3) . . ?
C52 C53 C54 120.8(3) . . ?
N35 C36 C40 122.8(3) . . ?
C121 C120 C119 120.8(3) . . ?
N35 C34 C28 110.8(2) . . ?
C86 C85 C84 119.8(3) . . ?
C86 C85 C132 120.9(3) . . ?
C84 C85 C132 119.3(3) . . ?
C73 C72 C71 108.3(3) . . ?
C73 C72 Fe1 69.87(17) . . ?
C71 C72 Fe1 69.44(16) . . ?
N103 C104 C108 122.4(3) . . ?
C86 C87 C82 119.2(3) . . ?
C86 C87 C130 120.4(3) . . ?
C82 C87 C130 120.4(3) . . ?
C59 C58 C57 108.4(3) . . ?
C59 C58 Fe2 69.78(18) . . ?
C57 C58 Fe2 69.59(16) . . ?
C92 C93 C94 120.9(3) . . ?
C56 C51 C52 118.1(3) . . ?
C56 C51 C57 121.1(3) . . ?
C52 C51 C57 120.8(3) . . ?
C99 C98 C97 108.2(3) . . ?
C99 C98 Fe1 69.87(18) . . ?
C97 C98 Fe1 69.63(17) . . ?
C29 C28 C33 120.4(3) . . ?
C29 C28 C34 120.3(3) . . ?
C33 C28 C34 119.2(3) . . ?
C120 C119 C124 117.7(3) . . ?
C120 C119 C125 121.7(3) . . ?
C124 C119 C125 120.4(3) . . ?
C96 C91 C92 117.7(3) . . ?
C96 C91 C97 121.7(3) . . ?
C92 C91 C97 120.6(3) . . ?
C101 C97 C98 107.0(3) . . ?
C101 C97 C91 126.1(3) . . ?
C98 C97 C91 126.9(3) . . ?
C101 C97 Fe1 69.35(16) . . ?
C98 C97 Fe1 69.29(17) . . ?
C91 C97 Fe1 126.0(2) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 C62 119.7(3) . . ?
C33 C32 C62 120.0(3) . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 C80 119.9(3) . . ?
C28 C29 C80 120.5(3) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 C78 121.0(3) . . ?
C30 C31 C78 118.9(3) . . ?
C67 C66 C65 120.9(3) . . ?
C53 C52 C51 121.2(3) . . ?
C40 C39 C38 120.1(3) . . ?
C55 C56 C51 120.6(3) . . ?
C56 C55 C54 121.3(3) . . ?
C58 C59 C60 108.5(3) . . ?
C58 C59 Fe2 69.61(17) . . ?
C60 C59 Fe2 69.78(18) . . ?
C101 C100 C99 108.1(3) . . ?
C101 C100 Fe1 69.72(17) . . ?
C99 C100 Fe1 69.94(19) . . ?
C87 C130 C131 113.7(2) . . ?
C128 C127 C126 107.9(3) . . ?
C128 C127 Fe3 69.25(18) . . ?
C126 C127 Fe3 70.04(17) . . ?
C60 C61 C57 109.0(3) . . ?
C60 C61 Fe2 70.31(18) . . ?
C57 C61 Fe2 69.90(16) . . ?
C70 C69 C68 120.5(3) . . ?
C32 C33 C28 119.6(3) . . ?
C32 C33 C76 120.7(3) . . ?
C28 C33 C76 119.7(3) . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 C48 119.8(3) . . ?
C31 C30 C48 119.9(3) . . ?
C79 C78 C31 112.8(3) . . ?
C38 C37 C42 118.3(3) . . ?
C38 C37 C43 120.9(3) . . ?
C42 C37 C43 120.7(3) . . ?
C69 C70 C65 121.2(3) . . ?
C83 C84 C85 120.1(3) . . ?
C83 C84 C102 119.4(3) . . ?
C85 C84 C102 120.5(3) . . ?
N63 C62 C32 114.3(2) . . ?
C85 C132 C133 112.4(2) . . ?
C127 C128 C129 108.6(3) . . ?
C127 C128 Fe3 70.34(18) . . ?
C129 C128 Fe3 68.99(18) . . ?
C83 C82 C87 120.6(3) . . ?
C83 C82 C88 119.4(3) . . ?
C87 C82 C88 120.0(3) . . ?
C100 C101 C97 108.6(3) . . ?
C100 C101 Fe1 69.63(18) . . ?
C97 C101 Fe1 69.70(17) . . ?
C115 C114 C113 107.9(3) . . ?
C115 C114 Fe2 69.70(18) . . ?
C113 C114 Fe2 69.56(18) . . ?
C113 C112 C111 108.4(3) . . ?
C113 C112 Fe2 69.75(18) . . ?
C111 C112 Fe2 69.98(17) . . ?
C108 C107 C106 121.4(3) . . ?
C37 C38 C39 121.0(3) . . ?
C110 C109 C108 120.1(3) . . ?
C93 C92 C91 120.9(3) . . ?
C74 C73 C72 108.4(3) . . ?
C74 C73 Fe1 70.12(17) . . ?
C72 C73 Fe1 69.38(17) . . ?
C100 C99 C98 108.1(3) . . ?
C100 C99 Fe1 69.40(18) . . ?
C98 C99 Fe1 69.41(17) . . ?
C29 C80 C81 114.3(3) . . ?
C124 C123 C122 120.4(3) . . ?
C96 C95 C94 120.0(3) . . ?
N117 C116 C86 114.5(2) . . ?
C109 C110 C105 122.0(3) . . ?
C114 C113 C112 107.9(3) . . ?
C114 C113 Fe2 69.65(18) . . ?
C112 C113 Fe2 69.35(18) . . ?
C33 C76 C77 112.4(3) . . ?
N49 C48 C30 117.6(2) . . ?
C82 C83 C84 119.7(3) . . ?
C82 C83 C134 120.2(3) . . ?
C84 C83 C134 120.1(3) . . ?
C46 C47 C43 107.9(3) . . ?
C46 C47 Fe3 69.73(18) . . ?
C43 C47 Fe3 69.96(17) . . ?
C61 C60 C59 107.6(3) . . ?
C61 C60 Fe2 69.05(17) . . ?
C59 C60 Fe2 69.45(17) . . ?
C95 C96 C91 121.7(3) . . ?
N103 C102 C84 118.2(3) . . ?
C46 C45 C44 108.0(3) . . ?
C46 C45 Fe3 69.0(2) . . ?
C44 C45 Fe3 69.74(18) . . ?
C45 C44 C43 108.3(3) . . ?
C45 C44 Fe3 69.68(19) . . ?
C43 C44 Fe3 69.14(18) . . ?
C41 C42 C37 120.8(3) . . ?
Cl7 C5 Cl4 110.42(17) . . ?
Cl7 C5 Cl6 110.54(17) . . ?
Cl4 C5 Cl6 109.64(17) . . ?
C83 C134 C135 113.0(3) . . ?
C45 C46 C47 108.4(3) . . ?
C45 C46 Fe3 70.39(19) . . ?
C47 C46 Fe3 69.17(18) . . ?
C42 C41 C40 120.3(3) . . ?
Cl15 C13 Cl14 111.6(2) . . ?
Cl15 C13 Cl12 110.51(19) . . ?
Cl14 C13 Cl12 110.34(19) . . ?
C123 C124 C119 121.4(3) . . ?
Cl8 C9 Cl10 110.9(2) . . ?
Cl8 C9 Cl11 110.2(2) . . ?
Cl10 C9 Cl11 108.9(2) . . ?
Cl18 C17 Cl16 111.1(2) . . ?
Cl18 C17 Cl19 113.2(2) . . ?
Cl16 C17 Cl19 109.8(2) . . ?
Cl23 C21 Cl22 110.9(2) . . ?
Cl23 C21 Cl20 110.9(2) . . ?
Cl22 C21 Cl20 110.8(2) . . ?
Cl27 C25 Cl24 113.5(2) . . ?
Cl27 C25 Cl26 109.9(2) . . ?
Cl24 C25 Cl26 109.8(2) . . ?
C138 C139 C141 102.9(12) . . ?
C139 C138 C137 111.8(12) . . ?
C140 C137 C138 120.5(12) . . ?
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
Fe1 C72 2.044(3) . ?
Fe1 C71 2.045(3) . ?
Fe1 C100 2.046(3) . ?
Fe1 C101 2.047(3) . ?
Fe1 C98 2.048(3) . ?
Fe1 C75 2.050(3) . ?
Fe1 C73 2.050(3) . ?
Fe1 C97 2.052(3) . ?
Fe1 C99 2.054(3) . ?
Fe1 C74 2.060(3) . ?
Fe2 C61 2.036(3) . ?
Fe2 C112 2.040(3) . ?
Fe2 C113 2.045(3) . ?
Fe2 C114 2.046(3) . ?
Fe2 C115 2.047(3) . ?
Fe2 C58 2.046(3) . ?
Fe2 C59 2.048(3) . ?
Fe2 C57 2.050(3) . ?
Fe2 C111 2.053(3) . ?
Fe2 C60 2.053(3) . ?
Fe3 C129 2.028(3) . ?
Fe3 C47 2.034(3) . ?
Fe3 C46 2.041(3) . ?
Fe3 C128 2.042(3) . ?
Fe3 C43 2.049(3) . ?
Fe3 C125 2.051(3) . ?
Fe3 C127 2.056(3) . ?
Fe3 C45 2.060(3) . ?
Fe3 C44 2.060(3) . ?
Fe3 C126 2.065(3) . ?
Cl4 C5 1.762(3) . ?
Cl8 C9 1.751(4) . ?
Cl7 C5 1.760(3) . ?
Cl6 C5 1.768(3) . ?
Cl12 C13 1.763(4) . ?
Cl16 C17 1.756(4) . ?
Cl20 C21 1.757(4) . ?
Cl15 C13 1.746(3) . ?
Cl24 C25 1.758(4) . ?
Cl14 C13 1.749(4) . ?
Cl10 C9 1.754(4) . ?
Cl22 C21 1.756(4) . ?
Cl27 C25 1.753(4) . ?
Cl26 C25 1.778(4) . ?
Cl18 C17 1.744(4) . ?
Cl11 C9 1.767(4) . ?
Cl19 C17 1.762(4) . ?
Cl23 C21 1.741(4) . ?
N63 C64 1.271(4) . ?
N63 C62 1.481(4) . ?
N35 C36 1.261(4) . ?
N35 C34 1.471(4) . ?
N117 C118 1.273(4) . ?
N117 C116 1.481(4) . ?
N49 C50 1.282(4) . ?
N49 C48 1.472(4) . ?
N103 C104 1.276(4) . ?
N103 C102 1.474(4) . ?
N89 C90 1.270(4) . ?
N89 C88 1.480(4) . ?
C94 C95 1.395(4) . ?
C94 C93 1.397(4) . ?
C94 C90 1.476(4) . ?
C74 C73 1.424(4) . ?
C74 C75 1.430(4) . ?
C122 C121 1.388(4) . ?
C122 C123 1.390(5) . ?
C122 C118 1.474(4) . ?
C71 C75 1.435(4) . ?
C71 C72 1.438(4) . ?
C71 C65 1.477(4) . ?
C67 C66 1.390(4) . ?
C67 C68 1.394(4) . ?
C125 C129 1.435(4) . ?
C125 C126 1.435(4) . ?
C125 C119 1.470(4) . ?
C68 C69 1.391(4) . ?
C68 C64 1.472(4) . ?
C108 C107 1.389(4) . ?
C108 C109 1.407(4) . ?
C108 C104 1.467(4) . ?
C111 C115 1.429(4) . ?
C111 C112 1.434(4) . ?
C111 C105 1.470(4) . ?
C121 C120 1.391(4) . ?
C54 C55 1.397(4) . ?
C54 C53 1.403(4) . ?
C54 C50 1.469(4) . ?
C40 C39 1.389(4) . ?
C40 C41 1.393(4) . ?
C40 C36 1.475(4) . ?
C86 C85 1.402(4) . ?
C86 C87 1.405(4) . ?
C86 C116 1.521(4) . ?
C129 C128 1.425(4) . ?
C126 C127 1.429(4) . ?
C105 C110 1.403(4) . ?
C105 C106 1.403(4) . ?
C65 C66 1.389(4) . ?
C65 C70 1.403(4) . ?
C88 C82 1.520(4) . ?
C57 C58 1.439(4) . ?
C57 C61 1.440(4) . ?
C57 C51 1.472(4) . ?
C43 C44 1.435(5) . ?
C43 C47 1.438(5) . ?
C43 C37 1.476(4) . ?
C115 C114 1.421(4) . ?
C106 C107 1.391(4) . ?
C53 C52 1.377(4) . ?
C120 C119 1.393(4) . ?
C34 C28 1.520(4) . ?
C85 C84 1.411(4) . ?
C85 C132 1.521(4) . ?
C72 C73 1.426(4) . ?
C87 C82 1.412(4) . ?
C87 C130 1.520(4) . ?
C58 C59 1.421(5) . ?
C93 C92 1.381(4) . ?
C51 C56 1.396(4) . ?
C51 C52 1.407(4) . ?
C98 C99 1.427(5) . ?
C98 C97 1.438(5) . ?
C28 C29 1.405(4) . ?
C28 C33 1.410(4) . ?
C119 C124 1.397(4) . ?
C91 C96 1.396(4) . ?
C91 C92 1.400(4) . ?
C91 C97 1.474(4) . ?
C97 C101 1.434(4) . ?
C32 C31 1.398(4) . ?
C32 C33 1.409(4) . ?
C32 C62 1.521(4) . ?
C29 C30 1.401(4) . ?
C29 C80 1.520(4) . ?
C31 C30 1.412(4) . ?
C31 C78 1.531(4) . ?
C39 C38 1.395(4) . ?
C56 C55 1.387(4) . ?
C59 C60 1.428(5) . ?
C100 C101 1.422(4) . ?
C100 C99 1.425(5) . ?
C130 C131 1.536(4) . ?
C127 C128 1.415(5) . ?
C61 C60 1.420(5) . ?
C69 C70 1.384(4) . ?
C33 C76 1.517(4) . ?
C30 C48 1.516(4) . ?
C78 C79 1.530(5) . ?
C37 C38 1.393(4) . ?
C37 C42 1.398(5) . ?
C84 C83 1.402(4) . ?
C84 C102 1.519(4) . ?
C132 C133 1.537(4) . ?
C82 C83 1.402(4) . ?
C114 C113 1.426(5) . ?
C112 C113 1.427(5) . ?
C109 C110 1.384(4) . ?
C80 C81 1.537(4) . ?
C123 C124 1.386(5) . ?
C95 C96 1.388(4) . ?
C76 C77 1.532(4) . ?
C83 C134 1.514(4) . ?
C47 C46 1.430(5) . ?
C45 C46 1.423(6) . ?
C45 C44 1.429(5) . ?
C42 C41 1.389(5) . ?
C134 C135 1.543(5) . ?
C139 C138 1.378(13) . ?
C139 C141 1.575(19) . ?
C140 C137 1.368(15) . ?
C138 C137 1.575(14) . ?
