#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:35:45 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557834.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_1557834
loop_
_publ_author_name
'Cook, Andrew W.'
'Bocarsly, Joshua D.'
'Lewis, Richard A.'
'Touchton, Alexander J.'
'Morochnik, Simona'
'Hayton, Trevor W.'
_publ_section_title
;
 An iron ketimide single-molecule magnet [Fe4(NCPh2)6] with
 suppressed through-barrier relaxation
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              4753
_journal_page_last               4757
_journal_paper_doi               10.1039/D0SC01578D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C208.5 H180 Fe8 N12'
_chemical_formula_weight         3300.43
_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-2014/7
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.998(4)
_cell_angle_beta                 90.079(3)
_cell_angle_gamma                119.907(3)
_cell_formula_units_Z            2
_cell_length_a                   19.2992(9)
_cell_length_b                   19.3512(13)
_cell_length_c                   27.2060(12)
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.25
_cell_volume                     8348.1(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.108
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_min         1.234
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             3446
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1716
_refine_ls_number_reflns         26427
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.770
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+970.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3659
_refine_ls_wR_factor_ref         0.3992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17842
_reflns_number_total             26427
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01578d2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557834.cif.

 Adding full bibliography for 1557834.cif.
;
_cod_original_cell_volume        8348.0(8)
_cod_original_formula_sum        'C208.50 H180 Fe8 N12'
_cod_database_code               1557834
_shelx_shelxl_version_number     2014/7
_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.
;
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
C1 C 0.0515(9) 0.0254(9) 0.7093(6) 0.023(3) Uani 1 1 d . . . . .
C2 C 0.0490(9) -0.0100(9) 0.6524(6) 0.021(3) Uani 1 1 d . . . . .
C3 C 0.1163(9) -0.0152(10) 0.6348(7) 0.026(3) Uani 1 1 d . . . . .
H3 H 0.1604 0.0013 0.6589 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1169(10) -0.0444(10) 0.5826(7) 0.032(4) Uani 1 1 d . . . . .
H4 H 0.1607 -0.0487 0.5717 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0521(10) -0.0676(10) 0.5462(7) 0.035(4) Uani 1 1 d . . . . .
H5 H 0.0524 -0.0869 0.5110 0.042 Uiso 1 1 calc R U . . .
C6 C -0.0123(9) -0.0615(10) 0.5630(6) 0.026(4) Uani 1 1 d . . . . .
H6 H -0.0564 -0.0785 0.5388 0.032 Uiso 1 1 calc R U . . .
C7 C -0.0129(9) -0.0297(10) 0.6166(7) 0.026(3) Uani 1 1 d . . . . .
H7 H -0.0552 -0.0224 0.6272 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0274(9) -0.0145(10) 0.7286(6) 0.025(4) Uani 1 1 d . . . . .
C9 C -0.0842(10) -0.0970(11) 0.7107(7) 0.031(4) Uani 1 1 d . . . . .
H9 H -0.0738 -0.1321 0.6850 0.037 Uiso 1 1 calc R U . . .
C10 C -0.1569(12) -0.1319(13) 0.7284(8) 0.050(6) Uani 1 1 d . . . . .
H10 H -0.1948 -0.1892 0.7147 0.060 Uiso 1 1 calc R U . . .
C11 C -0.1719(10) -0.0825(13) 0.7654(7) 0.042(5) Uani 1 1 d . . . . .
H11 H -0.2207 -0.1060 0.7777 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1178(10) 0.0019(12) 0.7859(7) 0.032(4) Uani 1 1 d . . . . .
H12 H -0.1297 0.0356 0.8116 0.038 Uiso 1 1 calc R U . . .
C13 C -0.0439(9) 0.0368(11) 0.7673(7) 0.030(4) Uani 1 1 d . . . . .
H13 H -0.0061 0.0941 0.7809 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1314(9) 0.2766(10) 0.8773(6) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.0594(9) 0.2197(11) 0.8977(6) 0.031(4) Uani 1 1 d . . . . .
C16 C 0.0549(10) 0.1500(10) 0.9069(6) 0.026(4) Uani 1 1 d . . . . .
H16 H 0.0985 0.1422 0.9026 0.031 Uiso 1 1 calc R U . . .
C17 C -0.0134(11) 0.0914(13) 0.9226(7) 0.038(4) Uani 1 1 d . . . . .
H17 H -0.0159 0.0446 0.9276 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0769(10) 0.1054(12) 0.9303(7) 0.037(4) Uani 1 1 d . . . . .
H18 H -0.1216 0.0692 0.9423 0.044 Uiso 1 1 calc R U . . .
C19 C -0.0745(10) 0.1726(14) 0.9203(7) 0.043(5) Uani 1 1 d . . . . .
H19 H -0.1189 0.1793 0.9240 0.052 Uiso 1 1 calc R U . . .
C20 C -0.0060(10) 0.2316(12) 0.9048(7) 0.035(4) Uani 1 1 d . . . . .
H20 H -0.0045 0.2777 0.8993 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1569(9) 0.3680(11) 0.8913(7) 0.032(4) Uani 1 1 d . . . . .
C22 C 0.1480(10) 0.4088(13) 0.9387(8) 0.041(5) Uani 1 1 d . . . . .
H22 H 0.1258 0.3806 0.9625 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1728(13) 0.4935(13) 0.9503(9) 0.051(5) Uani 1 1 d . . . . .
H23 H 0.1663 0.5213 0.9821 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2058(12) 0.5360(12) 0.9170(9) 0.052(6) Uani 1 1 d . . . . .
H24 H 0.2219 0.5924 0.9255 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2159(12) 0.4932(13) 0.8682(9) 0.049(5) Uani 1 1 d . . . . .
H25 H 0.2389 0.5218 0.8446 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1918(9) 0.4100(12) 0.8562(8) 0.038(5) Uani 1 1 d . . . . .
H26 H 0.1988 0.3821 0.8247 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2708(9) 0.3213(9) 0.7160(6) 0.022(3) Uani 1 1 d . . . . .
C28 C 0.3087(8) 0.4152(9) 0.7386(6) 0.019(3) Uani 1 1 d . . . . .
C29 C 0.3790(9) 0.4628(9) 0.7755(6) 0.023(4) Uani 1 1 d . . . . .
H29 H 0.4022 0.4364 0.7866 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4139(10) 0.5478(10) 0.7954(6) 0.032(4) Uani 1 1 d . . . . .
H30 H 0.4612 0.5793 0.8198 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3795(10) 0.5875(10) 0.7797(6) 0.031(3) Uani 1 1 d . . . . .
H31 H 0.4043 0.6457 0.7929 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3102(12) 0.5420(11) 0.7454(8) 0.040(5) Uani 1 1 d . . . . .
H32 H 0.2858 0.5688 0.7362 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2749(9) 0.4564(9) 0.7237(6) 0.023(3) Uani 1 1 d . . . . .
H33 H 0.2281 0.4260 0.6989 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2386(9) 0.2821(10) 0.6580(6) 0.022(3) Uani 1 1 d . . . . .
C35 C 0.2785(9) 0.3263(9) 0.6252(6) 0.023(3) Uani 1 1 d . . . . .
H35 H 0.3252 0.3793 0.6378 0.027 Uiso 1 1 calc R U . . .
C36 C 0.2464(11) 0.2888(11) 0.5715(6) 0.033(4) Uani 1 1 d . . . . .
H36 H 0.2722 0.3176 0.5486 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1783(10) 0.2109(10) 0.5531(7) 0.031(3) Uani 1 1 d . . . . .
H37 H 0.1567 0.1876 0.5180 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1417(9) 0.1673(11) 0.5863(7) 0.032(4) Uani 1 1 d . . . . .
H38 H 0.0968 0.1131 0.5733 0.039 Uiso 1 1 calc R U . . .
C39 C 0.1701(9) 0.2017(9) 0.6387(6) 0.023(3) Uani 1 1 d . . . . .
H39 H 0.1439 0.1717 0.6611 0.028 Uiso 1 1 calc R U . . .
C40 C 0.1944(9) 0.0401(10) 0.8741(6) 0.024(2) Uani 1 1 d . . . . .
C41 C 0.2622(9) 0.0370(11) 0.8954(6) 0.028(4) Uani 1 1 d . . . . .
C42 C 0.3387(9) 0.1083(10) 0.9108(6) 0.025(4) Uani 1 1 d . . . . .
H42 H 0.3457 0.1586 0.9088 0.029 Uiso 1 1 calc R U . . .
C43 C 0.4054(10) 0.1074(12) 0.9290(7) 0.033(4) Uani 1 1 d . . . . .
H43 H 0.4559 0.1568 0.9399 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3963(11) 0.0340(12) 0.9309(7) 0.036(4) Uani 1 1 d . . . . .
H44 H 0.4411 0.0327 0.9419 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3199(10) -0.0395(11) 0.9164(6) 0.031(4) Uani 1 1 d . . . . .
H45 H 0.3132 -0.0897 0.9184 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2549(10) -0.0362(10) 0.8991(6) 0.026(4) Uani 1 1 d . . . . .
H46 H 0.2041 -0.0852 0.8895 0.032 Uiso 1 1 calc R U . . .
C47 C 0.1098(9) -0.0171(11) 0.8819(7) 0.027(4) Uani 1 1 d . . . . .
C48 C 0.0947(10) -0.0401(12) 0.9281(6) 0.033(4) Uani 1 1 d . . . . .
H48 H 0.1378 -0.0201 0.9540 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0182(11) -0.0909(14) 0.9342(8) 0.044(5) Uani 1 1 d . . . . .
H49 H 0.0089 -0.1014 0.9657 0.053 Uiso 1 1 calc R U . . .
C50 C -0.0462(12) -0.1273(15) 0.8953(8) 0.048(6) Uani 1 1 d . . . . .
H50 H -0.0981 -0.1645 0.8997 0.058 Uiso 1 1 calc R U . . .
C51 C -0.0339(11) -0.1087(12) 0.8501(7) 0.041(5) Uani 1 1 d . . . . .
H51 H -0.0775 -0.1326 0.8237 0.049 Uiso 1 1 calc R U . . .
C52 C 0.0454(10) -0.0531(13) 0.8436(7) 0.038(5) Uani 1 1 d . . . . .
H52 H 0.0537 -0.0409 0.8126 0.046 Uiso 1 1 calc R U . . .
C53 C 0.4275(9) 0.3417(10) 0.8790(6) 0.025(4) Uani 1 1 d . . . . .
C54 C 0.4489(9) 0.4317(10) 0.8980(6) 0.024(3) Uani 1 1 d . . . . .
C55 C 0.3870(10) 0.4483(10) 0.9109(6) 0.026(4) Uani 1 1 d . . . . .
H55 H 0.3350 0.4043 0.9094 0.031 Uiso 1 1 calc R U . . .
C56 C 0.4033(10) 0.5297(11) 0.9257(7) 0.030(4) Uani 1 1 d . . . . .
H56 H 0.3616 0.5399 0.9333 0.036 Uiso 1 1 calc R U . . .
C57 C 0.4802(11) 0.5962(10) 0.9294(7) 0.034(4) Uani 1 1 d . . . . .
H57 H 0.4913 0.6512 0.9398 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5395(11) 0.5790(12) 0.9172(7) 0.038(5) Uani 1 1 d . . . . .
H58 H 0.5917 0.6238 0.9198 0.046 Uiso 1 1 calc R U . . .
C59 C 0.5267(10) 0.5001(11) 0.9014(7) 0.034(4) Uani 1 1 d . . . . .
H59 H 0.5691 0.4914 0.8930 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4922(8) 0.3234(10) 0.8898(6) 0.021(3) Uani 1 1 d . . . . .
C61 C 0.5424(9) 0.3639(10) 0.9371(7) 0.029(4) Uani 1 1 d . . . . .
H61 H 0.5378 0.4044 0.9622 0.035 Uiso 1 1 calc R U . . .
C62 C 0.6003(11) 0.3441(12) 0.9474(7) 0.037(4) Uani 1 1 d . . . . .
H62 H 0.6347 0.3722 0.9793 0.045 Uiso 1 1 calc R U . . .
C63 C 0.6067(11) 0.2837(13) 0.9110(8) 0.041(5) Uani 1 1 d . . . . .
H63 H 0.6454 0.2711 0.9183 0.049 Uiso 1 1 calc R U . . .
C64 C 0.5558(10) 0.2407(11) 0.8629(7) 0.033(4) Uani 1 1 d . . . . .
H64 H 0.5598 0.1995 0.8380 0.040 Uiso 1 1 calc R U . . .
C65 C 0.4984(9) 0.2618(9) 0.8536(6) 0.019(3) Uani 1 1 d . . . . .
H65 H 0.4635 0.2334 0.8220 0.023 Uiso 1 1 calc R U . . .
C66 C 0.3457(9) 0.0979(9) 0.7158(6) 0.019(3) Uani 1 1 d . . . . .
C67 C 0.3944(9) 0.0678(9) 0.7369(6) 0.023(3) Uani 1 1 d . . . . .
C68 C 0.4672(9) 0.0810(11) 0.7205(7) 0.030(4) Uani 1 1 d . . . . .
H68 H 0.4844 0.1058 0.6946 0.036 Uiso 1 1 calc R U . . .
C69 C 0.5139(11) 0.0583(11) 0.7418(7) 0.034(4) Uani 1 1 d . . . . .
H69 H 0.5634 0.0706 0.7311 0.040 Uiso 1 1 calc R U . . .
C70 C 0.4908(11) 0.0189(10) 0.7776(6) 0.030(4) Uani 1 1 d . . . . .
H70 H 0.5217 0.0013 0.7906 0.037 Uiso 1 1 calc R U . . .
C71 C 0.4177(9) 0.0055(9) 0.7944(6) 0.024(4) Uani 1 1 d . . . . .
H71 H 0.4004 -0.0212 0.8194 0.029 Uiso 1 1 calc R U . . .
C72 C 0.3722(10) 0.0295(9) 0.7759(6) 0.027(4) Uani 1 1 d . . . . .
H72 H 0.3250 0.0208 0.7890 0.032 Uiso 1 1 calc R U . . .
C73 C 0.3425(9) 0.0944(10) 0.6614(6) 0.022(3) Uani 1 1 d . . . . .
C74 C 0.3410(11) 0.1564(11) 0.6467(7) 0.033(4) Uani 1 1 d . . . . .
H74 H 0.3442 0.2019 0.6720 0.040 Uiso 1 1 calc R U . . .
C75 C 0.3349(11) 0.1526(12) 0.5955(7) 0.035(4) Uani 1 1 d . . . . .
H75 H 0.3352 0.1962 0.5871 0.042 Uiso 1 1 calc R U . . .
C76 C 0.3285(11) 0.0868(13) 0.5571(7) 0.039(5) Uani 1 1 d . . . . .
H76 H 0.3224 0.0837 0.5225 0.046 Uiso 1 1 calc R U . . .
C77 C 0.3313(11) 0.0244(14) 0.5707(7) 0.040(5) Uani 1 1 d . . . . .
H77 H 0.3292 -0.0198 0.5448 0.048 Uiso 1 1 calc R U . . .
C78 C 0.3371(8) 0.0256(9) 0.6219(6) 0.018(3) Uani 1 1 d . . . . .
H78 H 0.3375 -0.0179 0.6301 0.022 Uiso 1 1 calc R U . . .
C79 C 0.3953(9) 0.7977(8) 0.7883(6) 0.018(2) Uani 1 1 d . . . . .
C80 C 0.4080(9) 0.8173(9) 0.8472(6) 0.019(3) Uani 1 1 d . . . . .
C81 C 0.4761(9) 0.8903(10) 0.8781(6) 0.026(4) Uani 1 1 d . . . . .
H81 H 0.5134 0.9279 0.8629 0.031 Uiso 1 1 calc R U . . .
C82 C 0.4892(10) 0.9079(11) 0.9307(6) 0.030(4) Uani 1 1 d . . . . .
H82 H 0.5348 0.9580 0.9506 0.036 Uiso 1 1 calc R U . . .
C83 C 0.4368(10) 0.8535(11) 0.9548(7) 0.030(4) Uani 1 1 d . . . . .
H83 H 0.4459 0.8656 0.9905 0.036 Uiso 1 1 calc R U . . .
C84 C 0.3682(12) 0.7784(12) 0.9230(7) 0.040(5) Uani 1 1 d . . . . .
H84 H 0.3328 0.7399 0.9385 0.047 Uiso 1 1 calc R U . . .
C85 C 0.3517(11) 0.7598(11) 0.8708(6) 0.034(4) Uani 1 1 d . . . . .
H85 H 0.3050 0.7109 0.8511 0.041 Uiso 1 1 calc R U . . .
C86 C 0.3091(8) 0.7545(9) 0.7624(6) 0.019(3) Uani 1 1 d . . . . .
C87 C 0.2516(9) 0.7703(10) 0.7855(6) 0.022(3) Uani 1 1 d . . . . .
H87 H 0.2670 0.8092 0.8184 0.027 Uiso 1 1 calc R U . . .
C88 C 0.1734(11) 0.7301(13) 0.7609(8) 0.041(5) Uani 1 1 d . . . . .
H88 H 0.1375 0.7444 0.7766 0.049 Uiso 1 1 calc R U . . .
C89 C 0.1470(9) 0.6685(10) 0.7132(7) 0.033(4) Uani 1 1 d . . . . .
H89 H 0.0930 0.6388 0.6975 0.039 Uiso 1 1 calc R U . . .
C90 C 0.2024(10) 0.6518(10) 0.6893(8) 0.034(4) Uani 1 1 d . . . . .
H90 H 0.1860 0.6127 0.6563 0.041 Uiso 1 1 calc R U . . .
C91 C 0.2842(9) 0.6935(9) 0.7141(6) 0.019(3) Uani 1 1 d . . . . .
H91 H 0.3205 0.6801 0.6982 0.023 Uiso 1 1 calc R U . . .
C92 C 0.6981(8) 1.0398(10) 0.7944(6) 0.020(3) Uani 1 1 d . . . . .
C93 C 0.7009(9) 1.0651(10) 0.8524(6) 0.022(3) Uani 1 1 d . . . . .
C94 C 0.7053(10) 1.0173(10) 0.8805(7) 0.028(3) Uani 1 1 d . . . . .
H94 H 0.7062 0.9689 0.8638 0.034 Uiso 1 1 calc R U . . .
C95 C 0.7084(9) 1.0427(11) 0.9351(7) 0.033(4) Uani 1 1 d . . . . .
H95 H 0.7094 1.0092 0.9536 0.039 Uiso 1 1 calc R U . . .
C96 C 0.7101(10) 1.1138(11) 0.9608(7) 0.033(3) Uani 1 1 d . . . . .
H96 H 0.7115 1.1290 0.9965 0.039 Uiso 1 1 calc R U . . .
C97 C 0.7098(13) 1.1643(13) 0.9332(8) 0.047(5) Uani 1 1 d . . . . .
H97 H 0.7133 1.2149 0.9505 0.056 Uiso 1 1 calc R U . . .
C98 C 0.7040(10) 1.1387(10) 0.8796(7) 0.028(3) Uani 1 1 d . . . . .
H98 H 0.7023 1.1721 0.8614 0.034 Uiso 1 1 calc R U . . .
C99 C 0.7460(9) 1.1057(9) 0.7711(6) 0.020(3) Uani 1 1 d . . . . .
C100 C 0.8222(10) 1.1785(10) 0.7983(8) 0.034(4) Uani 1 1 d . . . . .
H100 H 0.8407 1.1840 0.8316 0.041 Uiso 1 1 calc R U . . .
C101 C 0.8683(11) 1.2396(10) 0.7773(8) 0.035(3) Uani 1 1 d . . . . .
H101 H 0.9180 1.2853 0.7961 0.042 Uiso 1 1 calc R U . . .
C102 C 0.8431(10) 1.2349(11) 0.7296(7) 0.033(3) Uani 1 1 d . . . . .
H102 H 0.8752 1.2770 0.7154 0.039 Uiso 1 1 calc R U . . .
C103 C 0.7679(10) 1.1662(10) 0.7015(8) 0.035(3) Uani 1 1 d . . . . .
H103 H 0.7492 1.1621 0.6687 0.042 Uiso 1 1 calc R U . . .
C104 C 0.7234(9) 1.1059(11) 0.7232(7) 0.029(4) Uani 1 1 d . . . . .
H104 H 0.6736 1.0610 0.7043 0.035 Uiso 1 1 calc R U . . .
C105 C 0.4905(10) 0.9007(9) 0.6260(6) 0.025(4) Uani 1 1 d . . . . .
C106 C 0.5440(9) 0.9664(9) 0.6018(6) 0.020(2) Uani 1 1 d . . . . .
C107 C 0.6201(10) 0.9790(10) 0.5909(6) 0.029(3) Uani 1 1 d . . . . .
H107 H 0.6382 0.9460 0.5985 0.034 Uiso 1 1 calc R U . . .
C108 C 0.6683(10) 1.0410(12) 0.5688(7) 0.037(4) Uani 1 1 d . . . . .
H108 H 0.7191 1.0501 0.5626 0.044 Uiso 1 1 calc R U . . .
C109 C 0.6415(10) 1.0881(12) 0.5562(7) 0.034(4) Uani 1 1 d . . . . .
H109 H 0.6746 1.1294 0.5418 0.041 Uiso 1 1 calc R U . . .
C110 C 0.5666(11) 1.0756(11) 0.5643(7) 0.036(4) Uani 1 1 d . . . . .
H110 H 0.5484 1.1073 0.5551 0.044 Uiso 1 1 calc R U . . .
C111 C 0.5189(10) 1.0150(10) 0.5865(6) 0.029(3) Uani 1 1 d . . . . .
H111 H 0.4677 1.0059 0.5915 0.034 Uiso 1 1 calc R U . . .
C112 C 0.4037(9) 0.8662(9) 0.6152(6) 0.020(2) Uani 1 1 d . . . . .
C113 C 0.3614(9) 0.8366(9) 0.5657(7) 0.027(4) Uani 1 1 d . . . . .
H113 H 0.3897 0.8422 0.5381 0.033 Uiso 1 1 calc R U . . .
C114 C 0.2778(11) 0.7986(12) 0.5563(8) 0.046(5) Uani 1 1 d . . . . .
H114 H 0.2513 0.7796 0.5226 0.056 Uiso 1 1 calc R U . . .
C115 C 0.2334(12) 0.7883(14) 0.5959(9) 0.049(5) Uani 1 1 d . . . . .
H115 H 0.1773 0.7624 0.5896 0.059 Uiso 1 1 calc R U . . .
C116 C 0.2764(11) 0.8188(11) 0.6466(7) 0.034(4) Uani 1 1 d . . . . .
H116 H 0.2480 0.8138 0.6743 0.041 Uiso 1 1 calc R U . . .
C117 C 0.3582(9) 0.8553(10) 0.6559(7) 0.027(4) Uani 1 1 d . . . . .
H117 H 0.3846 0.8733 0.6895 0.033 Uiso 1 1 calc R U . . .
C118 C 0.4070(9) 0.6076(8) 0.6291(6) 0.018(2) Uani 1 1 d . . . . .
C119 C 0.3260(9) 0.5759(9) 0.5989(6) 0.024(2) Uani 1 1 d . . . . .
C120 C 0.3139(11) 0.6282(11) 0.5792(6) 0.031(4) Uani 1 1 d . . . . .
H120 H 0.3552 0.6835 0.5845 0.038 Uiso 1 1 calc R U . . .
C121 C 0.2359(11) 0.5950(12) 0.5503(8) 0.046(5) Uani 1 1 d . . . . .
H121 H 0.2258 0.6289 0.5368 0.055 Uiso 1 1 calc R U . . .
C122 C 0.1767(11) 0.5135(13) 0.5427(7) 0.043(5) Uani 1 1 d . . . . .
H122 H 0.1272 0.4921 0.5225 0.052 Uiso 1 1 calc R U . . .
C123 C 0.1867(9) 0.4631(11) 0.5631(6) 0.029(4) Uani 1 1 d . . . . .
H123 H 0.1439 0.4088 0.5587 0.035 Uiso 1 1 calc R U . . .
C124 C 0.2646(10) 0.4936(10) 0.5920(7) 0.029(4) Uani 1 1 d . . . . .
H124 H 0.2735 0.4591 0.6057 0.035 Uiso 1 1 calc R U . . .
C125 C 0.4324(9) 0.5448(9) 0.6236(6) 0.024(2) Uani 1 1 d . . . . .
C126 C 0.4238(9) 0.4882(10) 0.5743(7) 0.028(3) Uani 1 1 d . . . . .
H126 H 0.4000 0.4876 0.5443 0.034 Uiso 1 1 calc R U . . .
C127 C 0.4526(10) 0.4329(10) 0.5723(8) 0.034(4) Uani 1 1 d . . . . .
H127 H 0.4473 0.3955 0.5404 0.041 Uiso 1 1 calc R U . . .
C128 C 0.4885(9) 0.4332(11) 0.6168(9) 0.039(5) Uani 1 1 d . . . . .
H128 H 0.5051 0.3951 0.6151 0.046 Uiso 1 1 calc R U . . .
C129 C 0.4988(9) 0.4897(11) 0.6625(8) 0.032(4) Uani 1 1 d . . . . .
H129 H 0.5253 0.4911 0.6916 0.039 Uiso 1 1 calc R U . . .
C130 C 0.4720(9) 0.5469(10) 0.6689(7) 0.028(3) Uani 1 1 d . . . . .
H130 H 0.4797 0.5844 0.7013 0.034 Uiso 1 1 calc R U . . .
C131 C 0.6386(9) 0.7463(9) 0.7926(6) 0.024(3) Uani 1 1 d . . . . .
C132 C 0.6665(10) 0.6865(10) 0.7706(6) 0.025(4) Uani 1 1 d . . . . .
C133 C 0.6771(10) 0.6672(12) 0.7190(7) 0.034(3) Uani 1 1 d . . . . .
H133 H 0.6656 0.6917 0.6978 0.041 Uiso 1 1 calc R U . . .
C134 C 0.7036(9) 0.6143(10) 0.6985(7) 0.030(4) Uani 1 1 d . . . . .
H134 H 0.7124 0.6049 0.6644 0.037 Uiso 1 1 calc R U . . .
C135 C 0.7173(11) 0.5747(12) 0.7288(8) 0.040(3) Uani 1 1 d . . . . .
H135 H 0.7344 0.5373 0.7148 0.048 Uiso 1 1 calc R U . . .
C136 C 0.7060(17) 0.5897(16) 0.7795(9) 0.068(7) Uani 1 1 d . . . . .
H136 H 0.7147 0.5621 0.7995 0.081 Uiso 1 1 calc R U . . .
C137 C 0.6805(10) 0.6482(12) 0.8016(7) 0.034(3) Uani 1 1 d . . . . .
H137 H 0.6736 0.6597 0.8361 0.041 Uiso 1 1 calc R U . . .
C138 C 0.6601(9) 0.7895(10) 0.8501(6) 0.022(3) Uani 1 1 d . . . . .
C139 C 0.6001(9) 0.7896(10) 0.8790(6) 0.023(3) Uani 1 1 d . . . . .
H139 H 0.5478 0.7666 0.8621 0.027 Uiso 1 1 calc R U . . .
C140 C 0.6181(10) 0.8239(10) 0.9327(7) 0.029(4) Uani 1 1 d . . . . .
H140 H 0.5777 0.8219 0.9519 0.035 Uiso 1 1 calc R U . . .
C141 C 0.6970(11) 0.8612(12) 0.9575(8) 0.040(3) Uani 1 1 d . . . . .
H141 H 0.7103 0.8847 0.9934 0.048 Uiso 1 1 calc R U . . .
C142 C 0.7549(11) 0.8626(12) 0.9282(6) 0.033(4) Uani 1 1 d . . . . .
H142 H 0.8085 0.8900 0.9441 0.040 Uiso 1 1 calc R U . . .
C143 C 0.7351(10) 0.8245(12) 0.8759(7) 0.037(5) Uani 1 1 d . . . . .
H143 H 0.7749 0.8226 0.8574 0.044 Uiso 1 1 calc R U . . .
C144 C 0.7020(8) 0.8191(9) 0.6242(6) 0.018(3) Uani 1 1 d . . . . .
C145 C 0.7099(9) 0.7460(10) 0.5980(6) 0.022(2) Uani 1 1 d . . . . .
C146 C 0.6449(9) 0.6650(10) 0.5871(6) 0.025(4) Uani 1 1 d . . . . .
H146 H 0.5956 0.6564 0.5966 0.031 Uiso 1 1 calc R U . . .
C147 C 0.6514(10) 0.5963(10) 0.5625(6) 0.027(4) Uani 1 1 d . . . . .
H147 H 0.6070 0.5420 0.5554 0.032 Uiso 1 1 calc R U . . .
C148 C 0.7260(11) 0.6093(12) 0.5483(7) 0.037(4) Uani 1 1 d . . . . .
H148 H 0.7313 0.5637 0.5317 0.045 Uiso 1 1 calc R U . . .
C149 C 0.7891(10) 0.6876(10) 0.5587(7) 0.029(4) Uani 1 1 d . . . . .
H149 H 0.8384 0.6960 0.5493 0.034 Uiso 1 1 calc R U . . .
C150 C 0.7827(10) 0.7553(9) 0.5828(6) 0.023(3) Uani 1 1 d . . . . .
H150 H 0.8277 0.8091 0.5894 0.027 Uiso 1 1 calc R U . . .
C151 C 0.7585(9) 0.9020(10) 0.6144(6) 0.022(2) Uani 1 1 d . . . . .
C152 C 0.7702(10) 0.9012(11) 0.5642(7) 0.031(4) Uani 1 1 d . . . . .
H152 H 0.7444 0.8506 0.5371 0.037 Uiso 1 1 calc R U . . .
C153 C 0.8213(11) 0.9772(12) 0.5539(7) 0.034(4) Uani 1 1 d . . . . .
H153 H 0.8279 0.9772 0.5201 0.040 Uiso 1 1 calc R U . . .
C154 C 0.8614(10) 1.0515(10) 0.5945(8) 0.032(4) Uani 1 1 d . . . . .
H154 H 0.8967 1.1016 0.5882 0.039 Uiso 1 1 calc R U . . .
C155 C 0.8493(8) 1.0518(9) 0.6439(6) 0.021(3) Uani 1 1 d . . . . .
H155 H 0.8754 1.1023 0.6711 0.025 Uiso 1 1 calc R U . . .
C156 C 0.7974(9) 0.9756(10) 0.6543(7) 0.026(4) Uani 1 1 d . . . . .
H156 H 0.7900 0.9759 0.6881 0.031 Uiso 1 1 calc R U . . .
C157 C 0.5150(14) 0.3651(16) 0.7571(10) 0.064(6) Uiso 1 1 d . . . . .
H15A H 0.4948 0.3524 0.7215 0.096 Uiso 1 1 calc R U . . .
H15B H 0.5307 0.4219 0.7760 0.096 Uiso 1 1 calc R U . . .
H15C H 0.4733 0.3273 0.7719 0.096 Uiso 1 1 calc R U . . .
C158 C 0.5893(15) 0.3549(15) 0.7600(9) 0.061(6) Uiso 1 1 d . . . . .
C159 C 0.5905(15) 0.2979(16) 0.7258(10) 0.064(6) Uiso 1 1 d . . . . .
H159 H 0.5476 0.2658 0.6982 0.077 Uiso 1 1 calc R U . . .
C160 C 0.652(2) 0.277(2) 0.7254(15) 0.113(12) Uiso 1 1 d . . . . .
H160 H 0.6528 0.2383 0.6968 0.136 Uiso 1 1 calc R U . . .
C161 C 0.7096(18) 0.3182(18) 0.7694(11) 0.080(8) Uiso 1 1 d . . . . .
H161 H 0.7493 0.3048 0.7719 0.096 Uiso 1 1 calc R U . . .
C162 C 0.7085(18) 0.3776(19) 0.8087(12) 0.082(8) Uiso 1 1 d . . . . .
H162 H 0.7458 0.4035 0.8392 0.099 Uiso 1 1 calc R U . . .
C163 C 0.6498(14) 0.4007(15) 0.8035(9) 0.059(6) Uiso 1 1 d . . . . .
H163 H 0.6520 0.4457 0.8288 0.070 Uiso 1 1 calc R U . . .
C164 C 0.862(3) 0.391(3) 0.6321(17) 0.151(17) Uiso 1 1 d . . . . .
H16A H 0.8045 0.3670 0.6320 0.227 Uiso 1 1 calc R U . . .
H16B H 0.8850 0.4470 0.6301 0.227 Uiso 1 1 calc R U . . .
H16C H 0.8866 0.3933 0.6635 0.227 Uiso 1 1 calc R U . . .
C165 C 0.876(2) 0.338(2) 0.5858(13) 0.096(10) Uiso 1 1 d . . . . .
C166 C 0.853(2) 0.262(2) 0.5785(14) 0.105(11) Uiso 1 1 d . . . . .
H166 H 0.8225 0.2339 0.6004 0.126 Uiso 1 1 calc R U . . .
C167 C 0.8759(19) 0.221(2) 0.5354(12) 0.091(9) Uiso 1 1 d . . . . .
H167 H 0.8599 0.1655 0.5307 0.110 Uiso 1 1 calc R U . . .
C168 C 0.9172(19) 0.255(2) 0.5021(13) 0.092(9) Uiso 1 1 d . . . . .
H168 H 0.9276 0.2260 0.4726 0.110 Uiso 1 1 calc R U . . .
C169 C 0.9455(19) 0.346(2) 0.5167(13) 0.092(9) Uiso 1 1 d . . . . .
H169 H 0.9805 0.3752 0.4966 0.111 Uiso 1 1 calc R U . . .
C170 C 0.9276(17) 0.3892(19) 0.5540(11) 0.081(8) Uiso 1 1 d . . . . .
H170 H 0.9448 0.4456 0.5603 0.097 Uiso 1 1 calc R U . . .
C171 C 0.0490(12) 0.2428(12) 0.7422(8) 0.044(5) Uiso 1 1 d . . . . .
H17A H 0.0072 0.1868 0.7224 0.067 Uiso 1 1 calc R U . . .
H17B H 0.0376 0.2563 0.7768 0.067 Uiso 1 1 calc R U . . .
H17C H 0.1003 0.2461 0.7437 0.067 Uiso 1 1 calc R U . . .
C172 C 0.0519(11) 0.3020(11) 0.7179(7) 0.034(4) Uiso 1 1 d . . . . .
C173 C 0.0422(12) 0.2817(13) 0.6645(8) 0.045(5) Uiso 1 1 d . . . . .
H173 H 0.0307 0.2287 0.6444 0.054 Uiso 1 1 calc R U . . .
C174 C 0.0494(13) 0.3400(14) 0.6399(9) 0.053(5) Uiso 1 1 d . . . . .
H174 H 0.0441 0.3260 0.6040 0.063 Uiso 1 1 calc R U . . .
C175 C 0.0639(13) 0.4154(14) 0.6689(9) 0.053(5) Uiso 1 1 d . . . . .
H175 H 0.0661 0.4517 0.6517 0.064 Uiso 1 1 calc R U . . .
C176 C 0.0756(13) 0.4428(14) 0.7212(8) 0.050(5) Uiso 1 1 d . . . . .
H176 H 0.0880 0.4967 0.7400 0.060 Uiso 1 1 calc R U . . .
C177 C 0.0677(11) 0.3830(11) 0.7460(7) 0.035(4) Uiso 1 1 d . . . . .
H177 H 0.0731 0.3982 0.7819 0.042 Uiso 1 1 calc R U . . .
C178 C 0.131(3) 0.718(3) 0.9028(17) 0.142(15) Uiso 1 1 d . . . . .
H17D H 0.1406 0.7735 0.9135 0.213 Uiso 1 1 calc R U . . .
H17E H 0.1759 0.7176 0.8873 0.213 Uiso 1 1 calc R U . . .
H17F H 0.1262 0.6985 0.9324 0.213 Uiso 1 1 calc R U . . .
C179 C 0.056(3) 0.661(3) 0.8648(17) 0.127(13) Uiso 1 1 d . . . . .
C180 C 0.033(2) 0.577(2) 0.8367(14) 0.106(11) Uiso 1 1 d . . . . .
H180 H 0.0638 0.5540 0.8410 0.127 Uiso 1 1 calc R U . . .
C181 C -0.040(2) 0.531(2) 0.8020(13) 0.098(10) Uiso 1 1 d . . . . .
H181 H -0.0560 0.4753 0.7855 0.117 Uiso 1 1 calc R U . . .
C182 C -0.091(3) 0.551(3) 0.7883(17) 0.137(15) Uiso 1 1 d . . . . .
H182 H -0.1391 0.5150 0.7648 0.165 Uiso 1 1 calc R U . . .
C183 C -0.057(2) 0.644(2) 0.8178(14) 0.111(11) Uiso 1 1 d . . . . .
H183 H -0.0854 0.6690 0.8117 0.133 Uiso 1 1 calc R U . . .
C184 C 0.0112(16) 0.6908(17) 0.8518(10) 0.068(7) Uiso 1 1 d . . . . .
H184 H 0.0291 0.7474 0.8676 0.082 Uiso 1 1 calc R U . . .
C185 C 0.1437(13) 0.8914(13) 0.7312(8) 0.052(5) Uiso 1 1 d . . . . .
H18A H 0.1867 0.8944 0.7125 0.078 Uiso 1 1 calc R U . . .
H18B H 0.1542 0.8884 0.7648 0.078 Uiso 1 1 calc R U . . .
H18C H 0.1406 0.9405 0.7350 0.078 Uiso 1 1 calc R U . . .
C186 C 0.0675(13) 0.8170(13) 0.7029(8) 0.048(5) Uiso 1 1 d . . . . .
C187 C 0.0076(13) 0.7716(13) 0.7289(9) 0.050(5) Uiso 1 1 d . . . . .
H187 H 0.0188 0.7896 0.7649 0.060 Uiso 1 1 calc R U . . .
C188 C -0.0642(19) 0.7047(19) 0.7059(12) 0.089(9) Uiso 1 1 d . . . . .
H188 H -0.1038 0.6787 0.7249 0.106 Uiso 1 1 calc R U . . .
C189 C -0.078(2) 0.674(2) 0.6501(12) 0.091(9) Uiso 1 1 d . . . . .
H189 H -0.1264 0.6244 0.6328 0.109 Uiso 1 1 calc R U . . .
C190 C -0.0199(18) 0.7181(19) 0.6207(12) 0.084(8) Uiso 1 1 d . . . . .
H190 H -0.0288 0.7008 0.5847 0.100 Uiso 1 1 calc R U . . .
C191 C 0.0505(15) 0.7882(16) 0.6506(10) 0.064(6) Uiso 1 1 d . . . . .
H191 H 0.0901 0.8186 0.6330 0.076 Uiso 1 1 calc R U . . .
C192 C 0.2768(11) 0.2763(11) -0.0240(7) 0.037(4) Uiso 1 1 d D . . . .
H19A H 0.2700 0.2799 -0.0580 0.056 Uiso 1 1 calc R U . . .
H19B H 0.2490 0.2183 -0.0256 0.056 Uiso 1 1 calc R U . . .
H19C H 0.3334 0.3023 -0.0114 0.056 Uiso 1 1 calc R U . . .
C193 C 0.2430(11) 0.3198(11) 0.0111(7) 0.034(4) Uiso 1 1 d D . . . .
C194 C 0.1707(11) 0.2736(13) 0.0259(8) 0.046(5) Uiso 1 1 d D . . . .
H194 H 0.1448 0.2153 0.0137 0.055 Uiso 1 1 calc R U . . .
C195 C 0.1343(13) 0.3099(12) 0.0583(9) 0.057(6) Uiso 1 1 d D . . . .
H195 H 0.0853 0.2771 0.0681 0.069 Uiso 1 1 calc R U . . .
C196 C 0.1749(12) 0.3999(10) 0.0761(8) 0.049(5) Uiso 1 1 d D . . . .
H196 H 0.1527 0.4268 0.0981 0.058 Uiso 1 1 calc R U . . .
C197 C 0.2478(11) 0.4467(12) 0.0601(8) 0.047(5) Uiso 1 1 d D . . . .
H197 H 0.2740 0.5051 0.0708 0.057 Uiso 1 1 calc R U . . .
C198 C 0.2808(12) 0.4064(12) 0.0286(7) 0.039(4) Uiso 1 1 d . . . . .
H198 H 0.3300 0.4382 0.0186 0.046 Uiso 1 1 calc R U . . .
C203 C 0.5091(16) 0.7248(17) 0.5306(10) 0.071(7) Uiso 1 1 d . . . . .
H20A H 0.5416 0.7850 0.5450 0.107 Uiso 1 1 calc R U . . .
H20B H 0.5437 0.7023 0.5227 0.107 Uiso 1 1 calc R U . . .
H20C H 0.4767 0.7022 0.5552 0.107 Uiso 1 1 calc R U . . .
C204 C 0.4577(15) 0.7026(16) 0.4846(10) 0.064(6) Uiso 1 1 d . . . . .
C205 C 0.4686(17) 0.7520(18) 0.4558(11) 0.074(7) Uiso 1 1 d . . . . .
H205 H 0.5131 0.8066 0.4660 0.089 Uiso 1 1 calc R U . . .
C206 C 0.414(2) 0.723(2) 0.4101(14) 0.108(11) Uiso 1 1 d . . . . .
H206 H 0.4216 0.7588 0.3913 0.129 Uiso 1 1 calc R U . . .
C207 C 0.347(2) 0.637(2) 0.3927(15) 0.114(12) Uiso 1 1 d . . . . .
H207 H 0.3125 0.6164 0.3614 0.137 Uiso 1 1 calc R U . . .
C208 C 0.3344(17) 0.5908(19) 0.4215(11) 0.077(8) Uiso 1 1 d . . . . .
H208 H 0.2883 0.5373 0.4132 0.092 Uiso 1 1 calc R U . . .
C209 C 0.3932(15) 0.6228(16) 0.4666(10) 0.064(6) Uiso 1 1 d . . . . .
H209 H 0.3867 0.5864 0.4848 0.077 Uiso 1 1 calc R U . . .
Fe1 Fe 0.23017(12) 0.16024(13) 0.73606(8) 0.0174(5) Uani 1 1 d . . . . .
Fe2 Fe 0.15521(13) 0.13677(15) 0.81526(9) 0.0246(6) Uani 1 1 d . . . . .
Fe3 Fe 0.26779(13) 0.28131(13) 0.81752(9) 0.0211(5) Uani 1 1 d . . . . .
Fe4 Fe 0.29590(13) 0.16217(14) 0.81796(9) 0.0213(5) Uani 1 1 d . . . . .
Fe5 Fe 0.46681(12) 0.79340(13) 0.69060(8) 0.0189(5) Uani 1 1 d . . . . .
Fe6 Fe 0.57007(12) 0.85075(13) 0.77115(8) 0.0188(5) Uani 1 1 d . . . . .
Fe7 Fe 0.61955(13) 0.89568(13) 0.69298(9) 0.0197(5) Uani 1 1 d . . . . .
Fe8 Fe 0.56962(12) 0.74513(14) 0.69057(8) 0.0192(5) Uani 1 1 d . . . . .
N1 N 0.1174(7) 0.0843(7) 0.7404(5) 0.020(3) Uani 1 1 d . . . . .
N2 N 0.1711(8) 0.2459(9) 0.8494(5) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.2643(7) 0.2760(7) 0.7447(5) 0.019(3) Uani 1 1 d . . . . .
N4 N 0.2063(7) 0.0909(9) 0.8480(5) 0.030(3) Uani 1 1 d . . . . .
N5 N 0.3594(7) 0.2835(8) 0.8518(5) 0.020(2) Uani 1 1 d . . . . .
N6 N 0.3079(7) 0.1259(8) 0.7459(5) 0.020(2) Uani 1 1 d . . . . .
N7 N 0.4554(7) 0.8143(8) 0.7639(5) 0.021(3) Uani 1 1 d . . . . .
N8 N 0.6505(7) 0.9608(8) 0.7659(5) 0.022(3) Uani 1 1 d . . . . .
N9 N 0.5235(7) 0.8819(7) 0.6587(5) 0.019(3) Uani 1 1 d . . . . .
N10 N 0.4576(8) 0.6846(8) 0.6574(5) 0.025(3) Uani 1 1 d . . . . .
N11 N 0.6014(7) 0.7658(8) 0.7644(5) 0.020(3) Uani 1 1 d . . . . .
N12 N 0.6532(7) 0.8172(8) 0.6566(5) 0.023(3) Uani 1 1 d . . . . .
C301 C 0.025(2) 0.4708(17) 0.0348(11) 0.155(17) Uiso 1 1 d D . . . .
H301 H 0.0507 0.4534 0.0527 0.185 Uiso 1 1 calc R U . . .
C302 C 0.047(3) 0.5570(15) 0.0490(11) 0.23(3) Uiso 1 1 d D . . . .
C303 C 0.040(3) 0.5876(11) 0.0081(15) 0.24(3) Uiso 1 1 d D . . . .
H303 H 0.0752 0.6429 0.0094 0.289 Uiso 1 1 calc R U . . .
C304 C 0.119(3) 0.616(3) 0.0888(17) 0.10(2) Uiso 0.5 1 d D . P . .
H30A H 0.1270 0.5859 0.1091 0.151 Uiso 0.5 1 calc R U P . .
H30B H 0.1118 0.6590 0.1110 0.151 Uiso 0.5 1 calc R U P . .
H30C H 0.1655 0.6406 0.0725 0.151 Uiso 0.5 1 calc R U P . .
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'
N N 0.0061 0.0033 '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'
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
N1 C1 C8 121.3(15) . . ?
N1 C1 C2 122.7(14) . . ?
C8 C1 C2 115.9(13) . . ?
C7 C2 C3 118.8(15) . . ?
C7 C2 C1 121.3(14) . . ?
C3 C2 C1 119.6(14) . . ?
C4 C3 C2 120.8(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.1(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.3(16) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.2(15) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.7(14) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C13 117.4(15) . . ?
C9 C8 C1 124.3(16) . . ?
C13 C8 C1 118.2(14) . . ?
C8 C9 C10 123.3(19) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 118.8(19) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 122.0(17) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 118.6(18) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C8 C13 C12 119.9(16) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N2 C14 C15 119.2(15) . . ?
N2 C14 C21 122.4(14) . . ?
C15 C14 C21 118.3(14) . . ?
C20 C15 C16 118.6(15) . . ?
C20 C15 C14 121.5(16) . . ?
C16 C15 C14 119.7(15) . . ?
C15 C16 C17 122.3(15) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 118.1(17) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C19 C18 C17 120.5(17) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.5(18) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 118.9(18) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C26 121.1(18) . . ?
C22 C21 C14 120.4(16) . . ?
C26 C21 C14 118.4(17) . . ?
C21 C22 C23 118.6(19) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 122(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.9(19) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 119.9(19) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120(2) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
N3 C27 C28 121.4(14) . . ?
N3 C27 C34 121.6(13) . . ?
C28 C27 C34 117.0(13) . . ?
C33 C28 C29 118.3(14) . . ?
C33 C28 C27 121.5(14) . . ?
C29 C28 C27 120.2(14) . . ?
C30 C29 C28 120.3(15) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.4(16) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.0(15) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.6(16) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 120.3(15) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C35 C34 C39 120.8(14) . . ?
C35 C34 C27 119.3(14) . . ?
C39 C34 C27 119.9(13) . . ?
C34 C35 C36 118.0(15) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C37 C36 C35 120.8(16) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.9(16) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 121.2(16) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 119.2(15) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
N4 C40 C41 120.8(14) . . ?
N4 C40 C47 119.5(14) . . ?
C41 C40 C47 119.7(14) . . ?
C42 C41 C46 116.7(15) . . ?
C42 C41 C40 120.2(16) . . ?
C46 C41 C40 123.1(15) . . ?
C41 C42 C43 122.2(16) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C44 C43 C42 119.5(17) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 120.3(17) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 118.6(17) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C41 122.6(16) . . ?
C45 C46 H46 118.7 . . ?
C41 C46 H46 118.7 . . ?
C52 C47 C48 117.6(15) . . ?
C52 C47 C40 120.8(14) . . ?
C48 C47 C40 121.5(15) . . ?
C49 C48 C47 120.2(16) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 121.6(18) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 119.7(18) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 119.7(18) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C47 C52 C51 121.0(16) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
N5 C53 C54 121.5(14) . . ?
N5 C53 C60 120.6(14) . . ?
C54 C53 C60 117.7(13) . . ?
C59 C54 C55 118.0(15) . . ?
C59 C54 C53 123.5(14) . . ?
C55 C54 C53 118.5(13) . . ?
C56 C55 C54 120.2(15) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 121.0(16) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C56 118.0(16) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
C59 C58 C57 123.5(17) . . ?
C59 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
C58 C59 C54 119.3(16) . . ?
C58 C59 H59 120.4 . . ?
C54 C59 H59 120.4 . . ?
C61 C60 C65 119.1(14) . . ?
C61 C60 C53 120.6(14) . . ?
C65 C60 C53 120.2(14) . . ?
C60 C61 C62 120.1(15) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.4(17) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.7(16) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 117.7(16) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
C60 C65 C64 122.0(15) . . ?
C60 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
N6 C66 C73 121.4(14) . . ?
N6 C66 C67 119.3(14) . . ?
C73 C66 C67 119.2(12) . . ?
C68 C67 C72 116.0(15) . . ?
C68 C67 C66 121.1(14) . . ?
C72 C67 C66 122.7(14) . . ?
C69 C68 C67 121.3(17) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C70 C69 C68 122.3(17) . . ?
C70 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?
C69 C70 C71 116.7(16) . . ?
C69 C70 H70 121.6 . . ?
C71 C70 H70 121.6 . . ?
C72 C71 C70 122.6(15) . . ?
C72 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C71 C72 C67 120.9(15) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C74 C73 C78 117.9(15) . . ?
C74 C73 C66 120.7(15) . . ?
C78 C73 C66 121.4(13) . . ?
C73 C74 C75 121.7(17) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C76 C75 C74 121.4(17) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C77 118.1(17) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
C76 C77 C78 122.3(17) . . ?
C76 C77 H77 118.9 . . ?
C78 C77 H77 118.9 . . ?
C77 C78 C73 118.6(14) . . ?
C77 C78 H78 120.7 . . ?
C73 C78 H78 120.7 . . ?
N7 C79 C86 123.8(13) . . ?
N7 C79 C80 120.5(13) . . ?
C86 C79 C80 115.6(13) . . ?
C81 C80 C85 119.0(15) . . ?
C81 C80 C79 120.3(13) . . ?
C85 C80 C79 120.6(14) . . ?
C82 C81 C80 121.1(15) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C81 C82 C83 121.6(16) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C82 C83 C84 117.3(16) . . ?
C82 C83 H83 121.4 . . ?
C84 C83 H83 121.4 . . ?
C85 C84 C83 122.9(17) . . ?
C85 C84 H84 118.5 . . ?
C83 C84 H84 118.5 . . ?
C84 C85 C80 118.2(16) . . ?
C84 C85 H85 120.9 . . ?
C80 C85 H85 120.9 . . ?
C91 C86 C87 118.3(14) . . ?
C91 C86 C79 118.6(13) . . ?
C87 C86 C79 123.1(14) . . ?
C88 C87 C86 121.9(15) . . ?
C88 C87 H87 119.0 . . ?
C86 C87 H87 119.0 . . ?
C87 C88 C89 120.8(17) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C90 C89 C88 118.6(16) . . ?
C90 C89 H89 120.7 . . ?
C88 C89 H89 120.7 . . ?
C89 C90 C91 121.2(17) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C86 C91 C90 119.0(15) . . ?
C86 C91 H91 120.5 . . ?
C90 C91 H91 120.5 . . ?
N8 C92 C99 121.6(14) . . ?
N8 C92 C93 119.8(13) . . ?
C99 C92 C93 118.5(14) . . ?
C98 C93 C94 117.8(15) . . ?
C98 C93 C92 121.7(14) . . ?
C94 C93 C92 120.4(14) . . ?
C93 C94 C95 119.4(15) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C96 C95 C94 121.9(17) . . ?
C96 C95 H95 119.1 . . ?
C94 C95 H95 119.1 . . ?
C95 C96 C97 119.0(18) . . ?
C95 C96 H96 120.5 . . ?
C97 C96 H96 120.5 . . ?
C96 C97 C98 119.6(17) . . ?
C96 C97 H97 120.2 . . ?
C98 C97 H97 120.2 . . ?
C93 C98 C97 122.2(16) . . ?
C93 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
C104 C99 C100 113.7(14) . . ?
C104 C99 C92 125.2(14) . . ?
C100 C99 C92 121.1(14) . . ?
C101 C100 C99 122.3(18) . . ?
C101 C100 H100 118.9 . . ?
C99 C100 H100 118.9 . . ?
C102 C101 C100 120.8(18) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C101 C102 C103 119.5(17) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 118.5(18) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
C103 C104 C99 125.2(17) . . ?
C103 C104 H104 117.4 . . ?
C99 C104 H104 117.4 . . ?
N9 C105 C112 122.8(14) . . ?
N9 C105 C106 119.8(14) . . ?
C112 C105 C106 117.1(13) . . ?
C111 C106 C107 116.6(14) . . ?
C111 C106 C105 121.7(14) . . ?
C107 C106 C105 121.6(13) . . ?
C108 C107 C106 120.0(15) . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C109 C108 C107 120.5(16) . . ?
C109 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C108 C109 C110 121.2(17) . . ?
C108 C109 H109 119.4 . . ?
C110 C109 H109 119.4 . . ?
C109 C110 C111 118.6(17) . . ?
C109 C110 H110 120.7 . . ?
C111 C110 H110 120.7 . . ?
C110 C111 C106 122.9(16) . . ?
C110 C111 H111 118.5 . . ?
C106 C111 H111 118.5 . . ?
C113 C112 C117 117.3(15) . . ?
C113 C112 C105 123.0(15) . . ?
C117 C112 C105 119.5(14) . . ?
C112 C113 C114 121.6(17) . . ?
C112 C113 H113 119.2 . . ?
C114 C113 H113 119.2 . . ?
C115 C114 C113 121.2(19) . . ?
C115 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C114 C115 C116 117.4(17) . . ?
C114 C115 H115 121.3 . . ?
C116 C115 H115 121.3 . . ?
C117 C116 C115 121.5(17) . . ?
C117 C116 H116 119.2 . . ?
C115 C116 H116 119.2 . . ?
C116 C117 C112 121.0(17) . . ?
C116 C117 H117 119.5 . . ?
C112 C117 H117 119.5 . . ?
N10 C118 C125 117.7(13) . . ?
N10 C118 C119 125.9(13) . . ?
C125 C118 C119 116.3(12) . . ?
C120 C119 C124 121.7(16) . . ?
C120 C119 C118 120.1(14) . . ?
C124 C119 C118 118.2(14) . . ?
C119 C120 C121 118.2(17) . . ?
C119 C120 H120 120.9 . . ?
C121 C120 H120 120.9 . . ?
C122 C121 C120 119.7(19) . . ?
C122 C121 H121 120.2 . . ?
C120 C121 H121 120.2 . . ?
C123 C122 C121 122.7(17) . . ?
C123 C122 H122 118.6 . . ?
C121 C122 H122 118.6 . . ?
C122 C123 C124 119.4(16) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C119 C124 C123 118.3(16) . . ?
C119 C124 H124 120.9 . . ?
C123 C124 H124 120.9 . . ?
C126 C125 C130 120.0(14) . . ?
C126 C125 C118 121.7(14) . . ?
C130 C125 C118 118.2(14) . . ?
C127 C126 C125 118.1(16) . . ?
C127 C126 H126 121.0 . . ?
C125 C126 H126 121.0 . . ?
C128 C127 C126 121.6(17) . . ?
C128 C127 H127 119.2 . . ?
C126 C127 H127 119.2 . . ?
C129 C128 C127 118.8(15) . . ?
C129 C128 H128 120.6 . . ?
C127 C128 H128 120.6 . . ?
C128 C129 C130 124.2(17) . . ?
C128 C129 H129 117.9 . . ?
C130 C129 H129 117.9 . . ?
C129 C130 C125 117.2(16) . . ?
C129 C130 H130 121.4 . . ?
C125 C130 H130 121.4 . . ?
N11 C131 C132 123.3(14) . . ?
N11 C131 C138 119.3(14) . . ?
C132 C131 C138 117.3(13) . . ?
C137 C132 C133 118.9(16) . . ?
C137 C132 C131 119.3(14) . . ?
C133 C132 C131 121.8(15) . . ?
C134 C133 C132 122.8(17) . . ?
C134 C133 H133 118.6 . . ?
C132 C133 H133 118.6 . . ?
C133 C134 C135 119.2(17) . . ?
C133 C134 H134 120.4 . . ?
C135 C134 H134 120.4 . . ?
C136 C135 C134 120.6(18) . . ?
C136 C135 H135 119.7 . . ?
C134 C135 H135 119.7 . . ?
C135 C136 C137 120.0(19) . . ?
C135 C136 H136 120.0 . . ?
C137 C136 H136 120.0 . . ?
C132 C137 C136 118.5(17) . . ?
C132 C137 H137 120.8 . . ?
C136 C137 H137 120.8 . . ?
C143 C138 C139 117.9(15) . . ?
C143 C138 C131 122.0(15) . . ?
C139 C138 C131 120.0(14) . . ?
C140 C139 C138 120.4(15) . . ?
C140 C139 H139 119.8 . . ?
C138 C139 H139 119.8 . . ?
C141 C140 C139 119.4(16) . . ?
C141 C140 H140 120.3 . . ?
C139 C140 H140 120.3 . . ?
C142 C141 C140 118.9(18) . . ?
C142 C141 H141 120.6 . . ?
C140 C141 H141 120.6 . . ?
C143 C142 C141 120.8(17) . . ?
C143 C142 H142 119.6 . . ?
C141 C142 H142 119.6 . . ?
C138 C143 C142 122.4(16) . . ?
C138 C143 H143 118.8 . . ?
C142 C143 H143 118.8 . . ?
N12 C144 C145 123.4(14) . . ?
N12 C144 C151 118.7(13) . . ?
C145 C144 C151 117.8(12) . . ?
C146 C145 C150 117.0(15) . . ?
C146 C145 C144 120.8(14) . . ?
C150 C145 C144 122.2(13) . . ?
C145 C146 C147 121.4(15) . . ?
C145 C146 H146 119.3 . . ?
C147 C146 H146 119.3 . . ?
C146 C147 C148 119.2(15) . . ?
C146 C147 H147 120.4 . . ?
C148 C147 H147 120.4 . . ?
C149 C148 C147 119.7(17) . . ?
C149 C148 H148 120.2 . . ?
C147 C148 H148 120.2 . . ?
C148 C149 C150 121.2(16) . . ?
C148 C149 H149 119.4 . . ?
C150 C149 H149 119.4 . . ?
C149 C150 C145 121.6(15) . . ?
C149 C150 H150 119.2 . . ?
C145 C150 H150 119.2 . . ?
C156 C151 C152 120.4(15) . . ?
C156 C151 C144 120.7(14) . . ?
C152 C151 C144 118.9(14) . . ?
C151 C152 C153 120.0(16) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 H152 120.0 . . ?
C154 C153 C152 119.5(16) . . ?
C154 C153 H153 120.2 . . ?
C152 C153 H153 120.2 . . ?
C155 C154 C153 120.0(15) . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
C154 C155 C156 120.6(14) . . ?
C154 C155 H155 119.7 . . ?
C156 C155 H155 119.7 . . ?
C151 C156 C155 119.5(15) . . ?
C151 C156 H156 120.3 . . ?
C155 C156 H156 120.3 . . ?
C158 C157 H15A 109.5 . . ?
C158 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
C158 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C159 C158 C163 119(2) . . ?
C159 C158 C157 119(2) . . ?
C163 C158 C157 121(2) . . ?
C158 C159 C160 126(3) . . ?
C158 C159 H159 117.2 . . ?
C160 C159 H159 117.2 . . ?
C161 C160 C159 117(3) . . ?
C161 C160 H160 121.7 . . ?
C159 C160 H160 121.7 . . ?
C162 C161 C160 120(3) . . ?
C162 C161 H161 120.1 . . ?
C160 C161 H161 120.1 . . ?
C161 C162 C163 120(3) . . ?
C161 C162 H162 120.1 . . ?
C163 C162 H162 120.1 . . ?
C158 C163 C162 119(2) . . ?
C158 C163 H163 120.6 . . ?
C162 C163 H163 120.6 . . ?
C165 C164 H16A 109.5 . . ?
C165 C164 H16B 109.5 . . ?
H16A C164 H16B 109.5 . . ?
C165 C164 H16C 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C166 C165 C170 125(4) . . ?
C166 C165 C164 124(4) . . ?
C170 C165 C164 111(3) . . ?
C165 C166 C167 118(4) . . ?
C165 C166 H166 121.1 . . ?
C167 C166 H166 121.1 . . ?
C168 C167 C166 125(3) . . ?
C168 C167 H167 117.3 . . ?
C166 C167 H167 117.3 . . ?
C167 C168 C169 112(3) . . ?
C167 C168 H168 124.0 . . ?
C169 C168 H168 124.0 . . ?
C170 C169 C168 128(3) . . ?
C170 C169 H169 116.1 . . ?
C168 C169 H169 116.1 . . ?
C169 C170 C165 112(3) . . ?
C169 C170 H170 124.2 . . ?
C165 C170 H170 124.2 . . ?
C172 C171 H17A 109.5 . . ?
C172 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C172 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C173 C172 C177 116.2(17) . . ?
C173 C172 C171 120.1(17) . . ?
C177 C172 C171 123.6(17) . . ?
C172 C173 C174 121(2) . . ?
C172 C173 H173 119.3 . . ?
C174 C173 H173 119.3 . . ?
C175 C174 C173 119(2) . . ?
C175 C174 H174 120.4 . . ?
C173 C174 H174 120.4 . . ?
C174 C175 C176 125(2) . . ?
C174 C175 H175 117.6 . . ?
C176 C175 H175 117.6 . . ?
C175 C176 C177 116(2) . . ?
C175 C176 H176 122.2 . . ?
C177 C176 H176 122.2 . . ?
C172 C177 C176 122.8(18) . . ?
C172 C177 H177 118.6 . . ?
C176 C177 H177 118.6 . . ?
C179 C178 H17D 109.5 . . ?
C179 C178 H17E 109.5 . . ?
H17D C178 H17E 109.5 . . ?
C179 C178 H17F 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C184 C179 C180 117(4) . . ?
C184 C179 C178 120(4) . . ?
C180 C179 C178 122(4) . . ?
C181 C180 C179 115(4) . . ?
C181 C180 H180 122.3 . . ?
C179 C180 H180 122.3 . . ?
C182 C181 C180 133(4) . . ?
C182 C181 H181 113.7 . . ?
C180 C181 H181 113.7 . . ?
C181 C182 C183 108(4) . . ?
C181 C182 H182 126.1 . . ?
C183 C182 H182 126.1 . . ?
C184 C183 C182 123(4) . . ?
C184 C183 H183 118.7 . . ?
C182 C183 H183 118.7 . . ?
C183 C184 C179 124(4) . . ?
C183 C184 H184 118.1 . . ?
C179 C184 H184 118.1 . . ?
C186 C185 H18A 109.5 . . ?
C186 C185 H18B 109.5 . . ?
H18A C185 H18B 109.5 . . ?
C186 C185 H18C 109.5 . . ?
H18A C185 H18C 109.5 . . ?
H18B C185 H18C 109.5 . . ?
C191 C186 C187 117(2) . . ?
C191 C186 C185 122(2) . . ?
C187 C186 C185 121(2) . . ?
C188 C187 C186 125(2) . . ?
C188 C187 H187 117.7 . . ?
C186 C187 H187 117.7 . . ?
C187 C188 C189 117(3) . . ?
C187 C188 H188 121.5 . . ?
C189 C188 H188 121.5 . . ?
C190 C189 C188 121(3) . . ?
C190 C189 H189 119.3 . . ?
C188 C189 H189 119.3 . . ?
C191 C190 C189 114(3) . . ?
C191 C190 H190 122.9 . . ?
C189 C190 H190 122.9 . . ?
C186 C191 C190 126(3) . . ?
C186 C191 H191 116.9 . . ?
C190 C191 H191 116.9 . . ?
C193 C192 H19A 109.5 . . ?
C193 C192 H19B 109.5 . . ?
H19A C192 H19B 109.5 . . ?
C193 C192 H19C 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?
C194 C193 C198 118.6(16) . . ?
C194 C193 C192 119.3(16) . . ?
C198 C193 C192 122.0(17) . . ?
C193 C194 C195 123(2) . . ?
C193 C194 H194 118.6 . . ?
C195 C194 H194 118.6 . . ?
C194 C195 C196 117(2) . . ?
C194 C195 H195 121.3 . . ?
C196 C195 H195 121.3 . . ?
C197 C196 C195 119.5(18) . . ?
C197 C196 H196 120.2 . . ?
C195 C196 H196 120.2 . . ?
C198 C197 C196 119.7(16) . . ?
C198 C197 H197 120.2 . . ?
C196 C197 H197 120.2 . . ?
C197 C198 C193 121.9(18) . . ?
C197 C198 H198 119.1 . . ?
C193 C198 H198 119.1 . . ?
C204 C203 H20A 109.5 . . ?
C204 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C204 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C205 C204 C209 116(3) . . ?
C205 C204 C203 126(3) . . ?
C209 C204 C203 117(2) . . ?
C204 C205 C206 121(3) . . ?
C204 C205 H205 119.4 . . ?
C206 C205 H205 119.4 . . ?
C205 C206 C207 120(3) . . ?
C205 C206 H206 120.0 . . ?
C207 C206 H206 120.0 . . ?
C208 C207 C206 119(4) . . ?
C208 C207 H207 120.7 . . ?
C206 C207 H207 120.7 . . ?
C207 C208 C209 119(3) . . ?
C207 C208 H208 120.6 . . ?
C209 C208 H208 120.6 . . ?
C204 C209 C208 125(3) . . ?
C204 C209 H209 117.7 . . ?
C208 C209 H209 117.7 . . ?
N3 Fe1 N1 117.8(5) . . ?
N3 Fe1 N6 122.1(5) . . ?
N1 Fe1 N6 117.1(5) . . ?
N3 Fe1 Fe3 49.9(4) . . ?
N1 Fe1 Fe3 100.0(4) . . ?
N6 Fe1 Fe3 103.5(4) . . ?
N3 Fe1 Fe4 106.1(4) . . ?
N1 Fe1 Fe4 97.8(4) . . ?
N6 Fe1 Fe4 49.1(4) . . ?
Fe3 Fe1 Fe4 62.31(9) . . ?
N3 Fe1 Fe2 101.4(4) . . ?
N1 Fe1 Fe2 48.1(4) . . ?
N6 Fe1 Fe2 101.3(4) . . ?
Fe3 Fe1 Fe2 58.94(8) . . ?
Fe4 Fe1 Fe2 58.05(8) . . ?
N2 Fe2 N1 120.2(5) . . ?
N2 Fe2 N4 121.0(6) . . ?
N1 Fe2 N4 116.3(6) . . ?
N2 Fe2 Fe4 104.1(4) . . ?
N1 Fe2 Fe4 99.1(4) . . ?
N4 Fe2 Fe4 50.0(4) . . ?
N2 Fe2 Fe3 49.4(4) . . ?
N1 Fe2 Fe3 99.8(4) . . ?
N4 Fe2 Fe3 106.1(4) . . ?
Fe4 Fe2 Fe3 62.79(9) . . ?
N2 Fe2 Fe1 102.1(4) . . ?
N1 Fe2 Fe1 48.0(3) . . ?
N4 Fe2 Fe1 102.5(4) . . ?
Fe4 Fe2 Fe1 59.58(8) . . ?
Fe3 Fe2 Fe1 58.73(8) . . ?
N2 Fe3 N3 121.8(5) . . ?
N2 Fe3 N5 116.5(5) . . ?
N3 Fe3 N5 118.2(5) . . ?
N2 Fe3 Fe1 104.9(4) . . ?
N3 Fe3 Fe1 49.2(3) . . ?
N5 Fe3 Fe1 98.5(4) . . ?
N2 Fe3 Fe2 48.8(4) . . ?
N3 Fe3 Fe2 103.9(4) . . ?
N5 Fe3 Fe2 99.0(4) . . ?
Fe1 Fe3 Fe2 62.34(9) . . ?
N2 Fe3 Fe4 99.4(4) . . ?
N3 Fe3 Fe4 102.8(4) . . ?
N5 Fe3 Fe4 47.7(4) . . ?
Fe1 Fe3 Fe4 59.25(8) . . ?
Fe2 Fe3 Fe4 58.14(8) . . ?
N6 Fe4 N5 114.3(5) . . ?
N6 Fe4 N4 123.1(6) . . ?
N5 Fe4 N4 120.3(6) . . ?
N6 Fe4 Fe2 105.7(4) . . ?
N5 Fe4 Fe2 100.6(4) . . ?
N4 Fe4 Fe2 50.5(4) . . ?
N6 Fe4 Fe1 49.7(4) . . ?
N5 Fe4 Fe1 98.4(4) . . ?
N4 Fe4 Fe1 105.5(4) . . ?
Fe2 Fe4 Fe1 62.38(8) . . ?
N6 Fe4 Fe3 100.5(4) . . ?
N5 Fe4 Fe3 48.5(4) . . ?
N4 Fe4 Fe3 103.1(4) . . ?
Fe2 Fe4 Fe3 59.07(8) . . ?
Fe1 Fe4 Fe3 58.44(8) . . ?
N7 Fe5 N9 124.2(5) . . ?
N7 Fe5 N10 113.8(5) . . ?
N9 Fe5 N10 117.8(5) . . ?
N7 Fe5 Fe6 49.3(4) . . ?
N9 Fe5 Fe6 100.4(4) . . ?
N10 Fe5 Fe6 100.7(4) . . ?
N7 Fe5 Fe8 99.3(4) . . ?
N9 Fe5 Fe8 99.5(4) . . ?
N10 Fe5 Fe8 48.1(4) . . ?
Fe6 Fe5 Fe8 59.71(8) . . ?
N7 Fe5 Fe7 103.7(4) . . ?
N9 Fe5 Fe7 47.8(4) . . ?
N10 Fe5 Fe7 100.7(4) . . ?
Fe6 Fe5 Fe7 59.00(8) . . ?
Fe8 Fe5 Fe7 59.14(8) . . ?
N7 Fe6 N8 120.2(5) . . ?
N7 Fe6 N11 119.0(5) . . ?
N8 Fe6 N11 118.7(5) . . ?
N7 Fe6 Fe7 106.3(4) . . ?
N8 Fe6 Fe7 49.2(4) . . ?
N11 Fe6 Fe7 99.8(4) . . ?
N7 Fe6 Fe5 49.6(4) . . ?
N8 Fe6 Fe5 100.7(4) . . ?
N11 Fe6 Fe5 105.2(4) . . ?
Fe7 Fe6 Fe5 61.55(8) . . ?
N7 Fe6 Fe8 100.5(4) . . ?
N8 Fe6 Fe8 104.5(4) . . ?
N11 Fe6 Fe8 49.6(4) . . ?
Fe7 Fe6 Fe8 60.38(8) . . ?
Fe5 Fe6 Fe8 60.94(8) . . ?
N9 Fe7 N8 114.8(5) . . ?
N9 Fe7 N12 115.8(5) . . ?
N8 Fe7 N12 126.7(5) . . ?
N9 Fe7 Fe6 101.5(4) . . ?
N8 Fe7 Fe6 49.9(4) . . ?
N12 Fe7 Fe6 103.9(4) . . ?
N9 Fe7 Fe8 101.1(4) . . ?
N8 Fe7 Fe8 105.1(4) . . ?
N12 Fe7 Fe8 49.6(4) . . ?
Fe6 Fe7 Fe8 60.23(8) . . ?
N9 Fe7 Fe5 48.6(4) . . ?
N8 Fe7 Fe5 99.5(4) . . ?
N12 Fe7 Fe5 101.4(4) . . ?
Fe6 Fe7 Fe5 59.45(8) . . ?
Fe8 Fe7 Fe5 60.19(8) . . ?
N10 Fe8 N12 118.1(5) . . ?
N10 Fe8 N11 122.7(5) . . ?
N12 Fe8 N11 116.5(5) . . ?
N10 Fe8 Fe6 101.2(4) . . ?
N12 Fe8 Fe6 103.1(4) . . ?
N11 Fe8 Fe6 50.0(4) . . ?
N10 Fe8 Fe7 102.9(4) . . ?
N12 Fe8 Fe7 49.5(4) . . ?
N11 Fe8 Fe7 99.4(4) . . ?
Fe6 Fe8 Fe7 59.39(8) . . ?
N10 Fe8 Fe5 49.1(4) . . ?
N12 Fe8 Fe5 101.7(4) . . ?
N11 Fe8 Fe5 104.2(3) . . ?
Fe6 Fe8 Fe5 59.35(8) . . ?
Fe7 Fe8 Fe5 60.67(8) . . ?
C1 N1 Fe1 138.0(12) . . ?
C1 N1 Fe2 138.0(11) . . ?
Fe1 N1 Fe2 83.9(5) . . ?
C14 N2 Fe2 137.1(12) . . ?
C14 N2 Fe3 140.9(12) . . ?
Fe2 N2 Fe3 81.8(5) . . ?
C27 N3 Fe1 138.2(11) . . ?
C27 N3 Fe3 140.5(10) . . ?
Fe1 N3 Fe3 80.9(5) . . ?
C40 N4 Fe4 136.0(11) . . ?
C40 N4 Fe2 144.5(11) . . ?
Fe4 N4 Fe2 79.5(5) . . ?
C53 N5 Fe4 141.8(11) . . ?
C53 N5 Fe3 134.1(11) . . ?
Fe4 N5 Fe3 83.9(5) . . ?
C66 N6 Fe4 144.1(11) . . ?
C66 N6 Fe1 134.6(11) . . ?
Fe4 N6 Fe1 81.2(5) . . ?
C79 N7 Fe6 143.7(11) . . ?
C79 N7 Fe5 134.5(11) . . ?
Fe6 N7 Fe5 81.1(5) . . ?
C92 N8 Fe7 137.4(11) . . ?
C92 N8 Fe6 141.5(11) . . ?
Fe7 N8 Fe6 80.9(5) . . ?
C105 N9 Fe7 149.1(11) . . ?
C105 N9 Fe5 126.9(11) . . ?
Fe7 N9 Fe5 83.6(5) . . ?
C118 N10 Fe8 134.3(11) . . ?
C118 N10 Fe5 142.9(11) . . ?
Fe8 N10 Fe5 82.8(5) . . ?
C131 N11 Fe8 139.1(11) . . ?
C131 N11 Fe6 139.2(11) . . ?
Fe8 N11 Fe6 80.4(5) . . ?
C144 N12 Fe7 134.6(11) . . ?
C144 N12 Fe8 144.2(11) . . ?
Fe7 N12 Fe8 80.9(5) . . ?
C302 C301 C303 117.2(16) . 2_565 ?
C302 C301 H301 121.4 . . ?
C303 C301 H301 121.4 2_565 . ?
C301 C302 C303 117.2(17) . . ?
C301 C302 C304 115(2) . . ?
C303 C302 C304 115(2) . . ?
C301 C303 C302 117.0(16) 2_565 . ?
C301 C303 H303 121.5 2_565 . ?
C302 C303 H303 121.5 . . ?
C302 C304 H30A 109.5 . . ?
C302 C304 H30B 109.5 . . ?
H30A C304 H30B 109.5 . . ?
C302 C304 H30C 109.5 . . ?
H30A C304 H30C 109.5 . . ?
H30B C304 H30C 109.5 . . ?
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
C1 N1 1.29(2) . ?
C1 C8 1.50(2) . ?
C1 C2 1.50(2) . ?
C2 C7 1.36(2) . ?
C2 C3 1.43(2) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.42(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.35(2) . ?
C8 C13 1.39(2) . ?
C9 C10 1.38(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.33(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.36(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.31(2) . ?
C14 C15 1.51(2) . ?
C14 C21 1.51(2) . ?
C15 C20 1.40(2) . ?
C15 C16 1.40(2) . ?
C16 C17 1.41(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.38(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.41(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.38(3) . ?
C21 C26 1.38(3) . ?
C22 C23 1.39(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.34(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.43(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.37(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N3 1.29(2) . ?
C27 C28 1.51(2) . ?
C27 C34 1.52(2) . ?
C28 C33 1.39(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.36(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.35(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.38(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.37(2) . ?
C34 C39 1.39(2) . ?
C35 C36 1.42(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.36(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N4 1.30(2) . ?
C40 C41 1.47(2) . ?
C40 C47 1.51(2) . ?
C41 C42 1.38(2) . ?
C41 C46 1.38(2) . ?
C42 C43 1.39(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.36(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.40(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.38(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.36(2) . ?
C47 C48 1.43(2) . ?
C48 C49 1.35(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.37(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.36(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.41(2) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 N5 1.27(2) . ?
C53 C54 1.50(2) . ?
C53 C60 1.51(2) . ?
C54 C59 1.40(2) . ?
C54 C55 1.41(2) . ?
C55 C56 1.38(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.38(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.36(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.36(3) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.37(2) . ?
C60 C65 1.38(2) . ?
C61 C62 1.40(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.37(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.40(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.40(2) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 N6 1.284(18) . ?
C66 C73 1.46(2) . ?
C66 C67 1.51(2) . ?
C67 C68 1.39(2) . ?
C67 C72 1.41(2) . ?
C68 C69 1.37(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.34(2) . ?
C69 H69 0.9300 . ?
C70 C71 1.40(2) . ?
C70 H70 0.9300 . ?
C71 C72 1.33(2) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.38(2) . ?
C73 C78 1.42(2) . ?
C74 C75 1.38(2) . ?
C74 H74 0.9300 . ?
C75 C76 1.36(3) . ?
C75 H75 0.9300 . ?
C76 C77 1.38(3) . ?
C76 H76 0.9300 . ?
C77 C78 1.39(2) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 N7 1.280(19) . ?
C79 C86 1.50(2) . ?
C79 C80 1.53(2) . ?
C80 C81 1.39(2) . ?
C80 C85 1.42(2) . ?
C81 C82 1.37(2) . ?
C81 H81 0.9300 . ?
C82 C83 1.37(2) . ?
C82 H82 0.9300 . ?
C83 C84 1.41(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.36(2) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 C91 1.39(2) . ?
C86 C87 1.40(2) . ?
C87 C88 1.37(2) . ?
C87 H87 0.9300 . ?
C88 C89 1.38(3) . ?
C88 H88 0.9300 . ?
C89 C90 1.38(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.42(2) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 N8 1.31(2) . ?
C92 C99 1.47(2) . ?
C92 C93 1.51(2) . ?
C93 C98 1.38(2) . ?
C93 C94 1.38(2) . ?
C94 C95 1.42(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.35(3) . ?
C95 H95 0.9300 . ?
C96 C97 1.39(3) . ?
C96 H96 0.9300 . ?
C97 C98 1.39(3) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C99 C104 1.37(2) . ?
C99 C100 1.43(2) . ?
C100 C101 1.36(2) . ?
C100 H100 0.9300 . ?
C101 C102 1.35(3) . ?
C101 H101 0.9300 . ?
C102 C103 1.40(2) . ?
C102 H102 0.9300 . ?
C103 C104 1.35(2) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 N9 1.32(2) . ?
C105 C112 1.45(2) . ?
C105 C106 1.51(2) . ?
C106 C111 1.40(2) . ?
C106 C107 1.41(2) . ?
C107 C108 1.40(2) . ?
C107 H107 0.9300 . ?
C108 C109 1.36(2) . ?
C108 H108 0.9300 . ?
C109 C110 1.37(2) . ?
C109 H109 0.9300 . ?
C110 C111 1.38(2) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.38(2) . ?
C112 C117 1.41(2) . ?
C113 C114 1.39(2) . ?
C113 H113 0.9300 . ?
C114 C115 1.37(3) . ?
C114 H114 0.9300 . ?
C115 C116 1.41(3) . ?
C115 H115 0.9300 . ?
C116 C117 1.36(2) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 N10 1.296(19) . ?
C118 C125 1.50(2) . ?
C118 C119 1.50(2) . ?
C119 C120 1.38(2) . ?
C119 C124 1.39(2) . ?
C120 C121 1.43(2) . ?
C120 H120 0.9300 . ?
C121 C122 1.36(3) . ?
C121 H121 0.9300 . ?
C122 C123 1.34(3) . ?
C122 H122 0.9300 . ?
C123 C124 1.44(2) . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
C125 C126 1.43(2) . ?
C125 C130 1.43(2) . ?
C126 C127 1.42(2) . ?
C126 H126 0.9300 . ?
C127 C128 1.39(3) . ?
C127 H127 0.9300 . ?
C128 C129 1.35(3) . ?
C128 H128 0.9300 . ?
C129 C130 1.41(2) . ?
C129 H129 0.9300 . ?
C130 H130 0.9300 . ?
C131 N11 1.29(2) . ?
C131 C132 1.49(2) . ?
C131 C138 1.50(2) . ?
C132 C137 1.37(2) . ?
C132 C133 1.39(2) . ?
C133 C134 1.35(2) . ?
C133 H133 0.9300 . ?
C134 C135 1.37(3) . ?
C134 H134 0.9300 . ?
C135 C136 1.37(3) . ?
C135 H135 0.9300 . ?
C136 C137 1.44(3) . ?
C136 H136 0.9300 . ?
C137 H137 0.9300 . ?
C138 C143 1.34(2) . ?
C138 C139 1.40(2) . ?
C139 C140 1.39(2) . ?
C139 H139 0.9300 . ?
C140 C141 1.39(3) . ?
C140 H140 0.9300 . ?
C141 C142 1.37(2) . ?
C141 H141 0.9300 . ?
C142 C143 1.36(3) . ?
C142 H142 0.9300 . ?
C143 H143 0.9300 . ?
C144 N12 1.285(19) . ?
C144 C145 1.48(2) . ?
C144 C151 1.53(2) . ?
C145 C146 1.38(2) . ?
C145 C150 1.40(2) . ?
C146 C147 1.38(2) . ?
C146 H146 0.9300 . ?
C147 C148 1.41(2) . ?
C147 H147 0.9300 . ?
C148 C149 1.33(2) . ?
C148 H148 0.9300 . ?
C149 C150 1.36(2) . ?
C149 H149 0.9300 . ?
C150 H150 0.9300 . ?
C151 C156 1.36(2) . ?
C151 C152 1.38(2) . ?
C152 C153 1.41(2) . ?
C152 H152 0.9300 . ?
C153 C154 1.38(3) . ?
C153 H153 0.9300 . ?
C154 C155 1.36(2) . ?
C154 H154 0.9300 . ?
C155 C156 1.42(2) . ?
C155 H155 0.9300 . ?
C156 H156 0.9300 . ?
C157 C158 1.55(3) . ?
C157 H15A 0.9600 . ?
C157 H15B 0.9600 . ?
C157 H15C 0.9600 . ?
C158 C159 1.24(3) . ?
C158 C163 1.39(3) . ?
C159 C160 1.42(4) . ?
C159 H159 0.9300 . ?
C160 C161 1.38(4) . ?
C160 H160 0.9300 . ?
C161 C162 1.35(4) . ?
C161 H161 0.9300 . ?
C162 C163 1.43(3) . ?
C162 H162 0.9300 . ?
C163 H163 0.9300 . ?
C164 C165 1.52(5) . ?
C164 H16A 0.9600 . ?
C164 H16B 0.9600 . ?
C164 H16C 0.9600 . ?
C165 C166 1.25(4) . ?
C165 C170 1.49(4) . ?
C166 C167 1.43(4) . ?
C166 H166 0.9300 . ?
C167 C168 1.30(4) . ?
C167 H167 0.9300 . ?
C168 C169 1.48(4) . ?
C168 H168 0.9300 . ?
C169 C170 1.30(4) . ?
C169 H169 0.9300 . ?
C170 H170 0.9300 . ?
C171 C172 1.45(3) . ?
C171 H17A 0.9600 . ?
C171 H17B 0.9600 . ?
C171 H17C 0.9600 . ?
C172 C173 1.38(3) . ?
C172 C177 1.41(2) . ?
C173 C174 1.42(3) . ?
C173 H173 0.9300 . ?
C174 C175 1.34(3) . ?
C174 H174 0.9300 . ?
C175 C176 1.35(3) . ?
C175 H175 0.9300 . ?
C176 C177 1.44(3) . ?
C176 H176 0.9300 . ?
C177 H177 0.9300 . ?
C178 C179 1.47(5) . ?
C178 H17D 0.9600 . ?
C178 H17E 0.9600 . ?
C178 H17F 0.9600 . ?
C179 C184 1.35(5) . ?
C179 C180 1.42(5) . ?
C180 C181 1.40(4) . ?
C180 H180 0.9300 . ?
C181 C182 1.30(5) . ?
C181 H181 0.9300 . ?
C182 C183 1.53(5) . ?
C182 H182 0.9300 . ?
C183 C184 1.32(4) . ?
C183 H183 0.9300 . ?
C184 H184 0.9300 . ?
C185 C186 1.45(3) . ?
C185 H18A 0.9600 . ?
C185 H18B 0.9600 . ?
C185 H18C 0.9600 . ?
C186 C191 1.35(3) . ?
C186 C187 1.39(3) . ?
C187 C188 1.32(4) . ?
C187 H187 0.9300 . ?
C188 C189 1.44(4) . ?
C188 H188 0.9300 . ?
C189 C190 1.44(4) . ?
C189 H189 0.9300 . ?
C190 C191 1.38(4) . ?
C190 H190 0.9300 . ?
C191 H191 0.9300 . ?
C192 C193 1.47(2) . ?
C192 H19A 0.9600 . ?
C192 H19B 0.9600 . ?
C192 H19C 0.9600 . ?
C193 C194 1.36(2) . ?
C193 C198 1.38(2) . ?
C194 C195 1.38(3) . ?
C194 H194 0.9300 . ?
C195 C196 1.43(2) . ?
C195 H195 0.9300 . ?
C196 C197 1.39(2) . ?
C196 H196 0.9300 . ?
C197 C198 1.37(3) . ?
C197 H197 0.9300 . ?
C198 H198 0.9300 . ?
C203 C204 1.42(3) . ?
C203 H20A 0.9600 . ?
C203 H20B 0.9600 . ?
C203 H20C 0.9600 . ?
C204 C205 1.33(3) . ?
C204 C209 1.36(3) . ?
C205 C206 1.41(4) . ?
C205 H205 0.9300 . ?
C206 C207 1.44(5) . ?
C206 H206 0.9300 . ?
C207 C208 1.29(4) . ?
C207 H207 0.9300 . ?
C208 C209 1.43(4) . ?
C208 H208 0.9300 . ?
C209 H209 0.9300 . ?
Fe1 N3 1.935(12) . ?
Fe1 N1 1.954(12) . ?
Fe1 N6 1.963(12) . ?
Fe1 Fe3 2.523(3) . ?
Fe1 Fe4 2.544(3) . ?
Fe1 Fe2 2.614(3) . ?
Fe2 N2 1.921(14) . ?
Fe2 N1 1.957(13) . ?
Fe2 N4 1.965(15) . ?
Fe2 Fe4 2.504(3) . ?
Fe2 Fe3 2.528(3) . ?
Fe3 N2 1.940(14) . ?
Fe3 N3 1.954(13) . ?
Fe3 N5 1.974(12) . ?
Fe3 Fe4 2.621(3) . ?
Fe4 N6 1.947(13) . ?
Fe4 N5 1.949(13) . ?
Fe4 N4 1.951(13) . ?
Fe5 N7 1.957(12) . ?
Fe5 N9 1.958(12) . ?
Fe5 N10 1.964(13) . ?
Fe5 Fe6 2.539(3) . ?
Fe5 Fe8 2.580(3) . ?
Fe5 Fe7 2.592(3) . ?
Fe6 N7 1.950(12) . ?
Fe6 N8 1.958(13) . ?
Fe6 N11 1.982(12) . ?
Fe6 Fe7 2.527(3) . ?
Fe6 Fe8 2.549(3) . ?
Fe7 N9 1.933(13) . ?
Fe7 N8 1.936(13) . ?
Fe7 N12 1.966(13) . ?
Fe7 Fe8 2.553(3) . ?
Fe8 N10 1.936(13) . ?
Fe8 N12 1.968(12) . ?
Fe8 N11 1.969(13) . ?
C301 C302 1.43(2) . ?
C301 C303 1.43(2) 2_565 ?
C301 H301 0.9300 . ?
C302 C303 1.43(2) . ?
C302 C304 1.46(2) . ?
C303 C301 1.43(2) 2_565 ?
C303 H303 0.9300 . ?
C304 H30A 0.9600 . ?
C304 H30B 0.9600 . ?
C304 H30C 0.9600 . ?
