#------------------------------------------------------------------------------
#$Date: 2015-08-31 11:59:06 +0300 (Mon, 31 Aug 2015) $
#$Revision: 153827 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117709.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_7117709
loop_
_publ_author_name
'C. Lichtenberg'
'L. Viciu'
'M. Vogt'
'R. E. Rodriguez-Lugo'
'M. Adelhardt'
'J. Sutter'
'M. M. Khusniyarov'
'K. Meyer'
'B. de Bruin'
'E. Billd'
'H. Grutzmacher'
_publ_section_title
;
 Low-valent iron: an Fe(I) ate compound as a building block for a linear
 trinuclear Fe cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              13890
_journal_paper_doi               10.1039/C5cc04908C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '4(C64 H48 Fe N4), 3(C4 H8 O), C6 H14'
_chemical_formula_sum            'C274 H230 Fe4 N16 O3'
_chemical_formula_weight         4018.13
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.9704(3)
_cell_length_b                   17.93806(19)
_cell_length_c                   21.5915(2)
_cell_measurement_reflns_used    34188
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.1060
_cell_measurement_theta_min      3.1480
_cell_volume                     10445.90(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
  1 omega  -95.00  -59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  179.0000   90.0000 36

  2 omega   -6.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -99.0000   60.0000 26

  3 omega  -13.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154    0.0000  -90.0000 108

  4 omega  -21.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154  -77.0000   60.0000 62

  5 omega  -47.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467   38.0000  -60.0000 97

  6 omega  -25.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -99.0000 -150.0000 45

  7 omega  -76.00  -51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  120.0000  111.0000 25

  8 omega  -94.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -38.0000  -60.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0123854000
_diffrn_orient_matrix_UB_12      -0.0321962000
_diffrn_orient_matrix_UB_13      0.0111648000
_diffrn_orient_matrix_UB_21      -0.0073293000
_diffrn_orient_matrix_UB_22      0.0090058000
_diffrn_orient_matrix_UB_23      0.0306549000
_diffrn_orient_matrix_UB_31      -0.0220088000
_diffrn_orient_matrix_UB_32      -0.0211032000
_diffrn_orient_matrix_UB_33      -0.0039202000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            114073
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.719
_diffrn_reflns_theta_min         2.886
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             4228
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 10777 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         29546
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0529
_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)+(0.0627P)²+3.9371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.885
_reflns_friedel_fraction_full    0.994
_reflns_friedel_fraction_max     0.875
_reflns_number_gt                25925
_reflns_number_total             29546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04908c2.cif
_cod_data_source_block           Compound4
_cod_original_cell_volume        10445.89(19)
_cod_database_code               7117709
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         C40H40N2FeO
_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.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C65, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C131) \\sim Ueq, Uanis(C141) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4. Others
 Fixed Sof: C129(0.5) H12A(0.5) H12B(0.5) C130(0.5) H13P(0.5) H13Q(0.5)
 C131(0.5) H13R(0.5) H13S(0.5) C132(0.5) H13T(0.5) H13U(0.5) O1(0.5) C139(0.5)
 H13A(0.5) H13B(0.5) C140(0.5) H14A(0.5) H14B(0.5) C141(0.5) H14C(0.5)
 H14D(0.5) C142(0.5) H14E(0.5) H14F(0.5) H14G(0.5) C137(0.5) H13C(0.5)
 H13D(0.5) H13E(0.5) C138(0.5) H13F(0.5) H13G(0.5)
5.a Ternary CH refined with riding coordinates:
 C97(H97), C65(H65), C112(H112), C80(H80), C48(H48), C33(H33), C16(H16), C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C134(H13H,H13I), C135(H13J,H13K), C136(H13L,H13M), C133(H13N,H13O), C129(H12A,
 H12B), C130(H13P,H13Q), C131(H13R,H13S), C132(H13T,H13U), C139(H13A,H13B),
 C140(H14A,H14B), C141(H14C,H14D), C138(H13F,H13G)
5.c Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C107(H107), C111(H111), C110(H110), C106(H106),
 C73(H73), C101(H101), C74(H74), C100(H100), C108(H108), C109(H109), C75(H75),
 C123(H123), C124(H124), C126(H126), C125(H125), C116(H116), C76(H76),
 C115(H115), C77(H77), C79(H79), C69(H69), C78(H78), C68(H68), C41(H41),
 C55(H55), C40(H40), C58(H58), C72(H72), C43(H43), C42(H42), C57(H57), C56(H56),
  C122(H122), C119(H119), C121(H121), C120(H120), C87(H87), C88(H88), C90(H90),
 C89(H89), C127(H127), C128(H128), C96(H96), C95(H95), C83(H83), C91(H91),
 C92(H92), C84(H84), C94(H94), C93(H93), C62(H62), C28(H28), C60(H60), C59(H59),
  C29(H29), C30(H30), C27(H27), C31(H31), C32(H32), C64(H64), C63(H63),
 C20(H20), C23(H23), C26(H26), C19(H19), C8(H8), C9(H9), C11(H11), C15(H15),
 C5(H5), C4(H4), C13(H13), C12(H12), C14(H14), C10(H10), C47(H47), C46(H46),
 C44(H44), C45(H45), C36(H36), C37(H37), C24(H24), C25(H25), C61(H61), C51(H51),
  C52(H52)
5.d Idealised Me refined as rotating group:
 C142(H14E,H14F,H14G), C137(H13C,H13D,H13E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.09413(2) 0.01020(2) 0.57085(2) 0.01523(8) Uani 1 1 d . . . A 4
Fe2 Fe 0.18765(2) 0.52751(2) 0.53088(2) 0.02112(10) Uani 1 1 d . . . B 4
C103 C 0.13274(16) 0.5393(2) 0.67185(19) 0.0348(8) Uani 1 1 d . . . B 4
C97 C 0.16862(14) 0.47391(19) 0.66673(18) 0.0299(7) Uani 1 1 d . . . B 4
H97 H 0.2005 0.4916 0.6829 0.036 Uiso 1 1 calc R . . B 4
C102 C 0.08332(17) 0.5311(3) 0.6503(2) 0.0450(11) Uani 1 1 d . . . B 4
C104 C 0.14834(19) 0.6071(2) 0.6935(2) 0.0442(10) Uani 1 1 d . . . B 4
H104 H 0.1802 0.6117 0.7095 0.053 Uiso 1 1 calc R . . B 4
C98 C 0.15360(15) 0.4088(2) 0.7070(2) 0.0358(9) Uani 1 1 d . . . B 4
C105 C 0.1172(2) 0.6698(2) 0.6921(2) 0.0547(14) Uani 1 1 d . . . B 4
H105 H 0.1284 0.7155 0.7069 0.066 Uiso 1 1 calc R . . B 4
C107 C 0.0531(2) 0.5946(3) 0.6483(3) 0.0586(14) Uani 1 1 d . . . B 4
H107 H 0.0210 0.5907 0.6329 0.070 Uiso 1 1 calc R . . B 4
C111 C 0.18529(18) 0.3866(3) 0.7546(2) 0.0476(11) Uani 1 1 d . . . B 4
H111 H 0.2140 0.4136 0.7625 0.057 Uiso 1 1 calc R . . B 4
C110 C 0.1743(2) 0.3246(3) 0.7902(3) 0.0678(17) Uani 1 1 d . . . B 4
H110 H 0.1959 0.3098 0.8214 0.081 Uiso 1 1 calc R . . B 4
C106 C 0.0702(2) 0.6628(3) 0.6687(3) 0.0581(14) Uani 1 1 d . . . B 4
H106 H 0.0496 0.7043 0.6665 0.070 Uiso 1 1 calc R . . B 4
C71 C 0.09294(13) 0.5041(2) 0.4217(2) 0.0363(9) Uani 1 1 d . . . B 4
C99 C 0.10994(18) 0.3692(2) 0.6965(2) 0.0474(12) Uani 1 1 d . . . B 4
C73 C 0.08237(16) 0.3775(3) 0.4541(3) 0.0496(12) Uani 1 1 d . . . B 4
H73 H 0.0815 0.3422 0.4856 0.059 Uiso 1 1 calc R . . B 4
C70 C 0.07916(18) 0.4853(3) 0.3614(2) 0.0465(11) Uani 1 1 d . . . B 4
C101 C 0.06104(17) 0.4595(3) 0.6312(3) 0.0545(13) Uani 1 1 d . . . B 4
H101 H 0.0362 0.4622 0.6015 0.065 Uiso 1 1 calc R . . B 4
C74 C 0.0736(2) 0.3569(3) 0.3943(3) 0.0609(15) Uani 1 1 d . . . B 4
H74 H 0.0693 0.3068 0.3845 0.073 Uiso 1 1 calc R . . B 4
C100 C 0.07235(17) 0.3915(3) 0.6515(3) 0.0538(13) Uani 1 1 d . . . B 4
H100 H 0.0537 0.3529 0.6348 0.065 Uiso 1 1 calc R . . B 4
C108 C 0.1006(2) 0.3057(2) 0.7327(3) 0.0604(16) Uani 1 1 d . . . B 4
H108 H 0.0726 0.2771 0.7247 0.072 Uiso 1 1 calc R . . B 4
C109 C 0.1318(2) 0.2850(3) 0.7795(3) 0.0697(18) Uani 1 1 d . . . B 4
H109 H 0.1242 0.2440 0.8041 0.084 Uiso 1 1 calc R . . B 4
C75 C 0.0710(2) 0.4101(3) 0.3482(3) 0.0601(15) Uani 1 1 d . . . B 4
H75 H 0.0637 0.3957 0.3078 0.072 Uiso 1 1 calc R . . B 4
C113 C 0.25568(13) 0.35518(19) 0.40980(17) 0.0270(7) Uani 1 1 d . . . B 4
C114 C 0.30383(13) 0.3521(2) 0.43497(18) 0.0282(7) Uani 1 1 d . . . B 4
C123 C 0.33165(16) 0.2862(2) 0.4264(2) 0.0388(10) Uani 1 1 d . . . B 4
H123 H 0.3629 0.2825 0.4442 0.047 Uiso 1 1 calc R . . B 4
C124 C 0.3137(2) 0.2275(3) 0.3924(3) 0.0533(13) Uani 1 1 d . . . B 4
H124 H 0.3328 0.1848 0.3871 0.064 Uiso 1 1 calc R . . B 4
C126 C 0.23814(17) 0.2949(2) 0.3751(2) 0.0385(9) Uani 1 1 d . . . B 4
H126 H 0.2066 0.2969 0.3579 0.046 Uiso 1 1 calc R . . B 4
C125 C 0.2673(2) 0.2324(3) 0.3662(3) 0.0554(13) Uani 1 1 d . . . B 4
H125 H 0.2554 0.1932 0.3422 0.066 Uiso 1 1 calc R . . B 4
C116 C 0.32072(13) 0.4876(2) 0.45683(18) 0.0295(8) Uani 1 1 d . . . B 4
H116 H 0.3389 0.5201 0.4816 0.035 Uiso 1 1 calc R . . B 4
C66 C 0.06137(13) 0.6328(2) 0.4323(2) 0.0317(8) Uani 1 1 d . . . B 4
C76 C 0.04132(16) 0.6625(2) 0.4863(2) 0.0409(9) Uani 1 1 d . . . B 4
H76 H 0.0562 0.6523 0.5242 0.049 Uiso 1 1 calc R . . B 4
C115 C 0.32748(13) 0.4139(2) 0.46737(18) 0.0307(8) Uani 1 1 d . . . B 4
H115 H 0.3496 0.4014 0.4987 0.037 Uiso 1 1 calc R . . B 4
C67 C 0.03830(18) 0.6463(2) 0.3761(2) 0.0429(10) Uani 1 1 d . . . B 4
C77 C -0.00066(16) 0.7071(3) 0.4843(2) 0.0497(12) Uani 1 1 d . . . B 4
H77 H -0.0136 0.7272 0.5206 0.060 Uiso 1 1 calc R . . B 4
C79 C -0.00398(19) 0.6921(3) 0.3746(3) 0.0542(13) Uani 1 1 d . . . B 4
H79 H -0.0192 0.7028 0.3370 0.065 Uiso 1 1 calc R . . B 4
C69 C 0.0707(2) 0.5400(3) 0.3115(3) 0.0578(13) Uani 1 1 d . . . B 4
H69 H 0.0784 0.5248 0.2715 0.069 Uiso 1 1 calc R . . B 4
C78 C -0.02280(19) 0.7212(3) 0.4286(3) 0.0552(13) Uani 1 1 d . . . B 4
H78 H -0.0510 0.7509 0.4272 0.066 Uiso 1 1 calc R . . B 4
C68 C 0.0529(2) 0.6093(3) 0.3178(2) 0.0568(13) Uani 1 1 d . . . B 4
H68 H 0.0495 0.6371 0.2817 0.068 Uiso 1 1 calc R . . B 4
C39 C 0.22240(11) 0.13740(17) 0.63264(15) 0.0192(6) Uani 1 1 d . . . A 4
C41 C 0.27099(13) 0.24751(19) 0.65773(19) 0.0301(8) Uani 1 1 d . . . A 4
H41 H 0.2787 0.2858 0.6851 0.036 Uiso 1 1 calc R . . A 4
C55 C -0.01909(12) 0.21873(19) 0.45795(16) 0.0236(6) Uani 1 1 d . . . A 4
H55 H -0.0035 0.2005 0.4226 0.028 Uiso 1 1 calc R . . A 4
C38 C 0.24845(12) 0.12983(18) 0.57688(16) 0.0242(6) Uani 1 1 d . . . A 4
C40 C 0.23395(12) 0.19650(18) 0.67207(16) 0.0231(6) Uani 1 1 d . . . A 4
H40 H 0.2164 0.2019 0.7089 0.028 Uiso 1 1 calc R . . A 4
C58 C -0.06514(13) 0.2745(2) 0.56199(18) 0.0299(8) Uani 1 1 d . . . A 4
H58 H -0.0803 0.2942 0.5970 0.036 Uiso 1 1 calc R . . A 4
C72 C 0.09270(15) 0.4522(2) 0.4675(2) 0.0420(10) Uani 1 1 d . . . B 4
H72 H 0.0994 0.4665 0.5080 0.050 Uiso 1 1 calc R . . B 4
C43 C 0.28468(13) 0.1836(2) 0.56199(18) 0.0311(8) Uani 1 1 d . . . A 4
H43 H 0.3011 0.1804 0.5242 0.037 Uiso 1 1 calc R . . A 4
C42 C 0.29634(14) 0.2405(2) 0.6021(2) 0.0333(8) Uani 1 1 d . . . A 4
H42 H 0.3212 0.2744 0.5919 0.040 Uiso 1 1 calc R . . A 4
C65 C 0.10888(14) 0.5850(2) 0.43060(19) 0.0323(8) Uani 1 1 d . U . B 4
H65 H 0.1275 0.5996 0.3935 0.039 Uiso 1 1 calc R . . B 4
C57 C -0.06256(13) 0.3176(2) 0.5088(2) 0.0331(8) Uani 1 1 d . . . A 4
H57 H -0.0759 0.3654 0.5082 0.040 Uiso 1 1 calc R . . A 4
C56 C -0.03993(13) 0.2889(2) 0.45672(18) 0.0291(7) Uani 1 1 d . . . A 4
H56 H -0.0387 0.3170 0.4206 0.035 Uiso 1 1 calc R . . A 4
C54 C -0.02082(11) 0.17442(17) 0.51099(15) 0.0196(6) Uani 1 1 d . . . A 4
C53 C -0.04536(12) 0.20153(18) 0.56452(16) 0.0239(6) Uani 1 1 d . . . A 4
C117 C 0.28838(13) 0.52142(18) 0.41129(17) 0.0243(7) Uani 1 1 d . . . B 4
C118 C 0.24300(13) 0.49093(18) 0.39117(16) 0.0236(6) Uani 1 1 d . . . B 4
C122 C 0.30395(14) 0.58891(19) 0.38400(18) 0.0294(8) Uani 1 1 d . . . B 4
H122 H 0.3330 0.6113 0.3978 0.035 Uiso 1 1 calc R . . B 4
C119 C 0.21698(14) 0.5253(2) 0.34349(17) 0.0288(7) Uani 1 1 d . . . B 4
H119 H 0.1875 0.5041 0.3297 0.035 Uiso 1 1 calc R . . B 4
C121 C 0.27702(16) 0.6226(2) 0.33712(18) 0.0343(8) Uani 1 1 d . . . B 4
H121 H 0.2880 0.6671 0.3199 0.041 Uiso 1 1 calc R . . B 4
C120 C 0.23388(16) 0.5900(2) 0.31600(18) 0.0352(8) Uani 1 1 d . . . B 4
H120 H 0.2163 0.6115 0.2835 0.042 Uiso 1 1 calc R . . B 4
C112 C 0.22227(12) 0.42126(18) 0.42135(16) 0.0232(6) Uani 1 1 d . . . B 4
H112 H 0.1906 0.4105 0.4009 0.028 Uiso 1 1 calc R . . B 4
C86 C 0.29615(11) 0.69892(16) 0.57492(17) 0.0216(6) Uani 1 1 d . . . B 4
C85 C 0.32419(12) 0.74292(18) 0.61645(18) 0.0249(7) Uani 1 1 d . . . B 4
C87 C 0.30309(12) 0.70719(19) 0.51157(17) 0.0264(7) Uani 1 1 d . . . B 4
H87 H 0.2855 0.6769 0.4843 0.032 Uiso 1 1 calc R . . B 4
C88 C 0.33600(14) 0.7602(2) 0.48821(19) 0.0326(8) Uani 1 1 d . . . B 4
H88 H 0.3404 0.7650 0.4457 0.039 Uiso 1 1 calc R . . B 4
C90 C 0.35634(13) 0.79752(19) 0.59188(19) 0.0295(8) Uani 1 1 d . . . B 4
H90 H 0.3739 0.8285 0.6186 0.035 Uiso 1 1 calc R . . B 4
C89 C 0.36207(13) 0.8056(2) 0.5286(2) 0.0354(8) Uani 1 1 d . . . B 4
H89 H 0.3835 0.8416 0.5130 0.042 Uiso 1 1 calc R . . B 4
C127 C 0.19015(12) 0.38723(19) 0.58460(18) 0.0275(7) Uani 1 1 d . . . B 4
H127 H 0.1886 0.3483 0.6130 0.033 Uiso 1 1 calc R . . B 4
C128 C 0.20635(12) 0.37578(17) 0.52420(18) 0.0261(7) Uani 1 1 d . . . B 4
H128 H 0.2136 0.3281 0.5099 0.031 Uiso 1 1 calc R . . B 4
C96 C 0.19332(12) 0.67985(18) 0.5354(2) 0.0290(7) Uani 1 1 d . . . B 4
H96 H 0.2006 0.7284 0.5474 0.035 Uiso 1 1 calc R . . B 4
C95 C 0.15436(14) 0.6652(2) 0.4947(2) 0.0342(8) Uani 1 1 d . . . B 4
H95 H 0.1372 0.7039 0.4757 0.041 Uiso 1 1 calc R . . B 4
C83 C 0.31219(13) 0.6720(2) 0.71649(18) 0.0311(8) Uani 1 1 d . . . B 4
H83 H 0.3101 0.6775 0.7592 0.037 Uiso 1 1 calc R . . B 4
C91 C 0.32288(14) 0.5364(2) 0.7274(2) 0.0360(9) Uani 1 1 d . . . B 4
H91 H 0.3344 0.5447 0.7674 0.043 Uiso 1 1 calc R . . B 4
C92 C 0.32328(15) 0.4643(2) 0.7034(2) 0.0398(10) Uani 1 1 d . . . B 4
H92 H 0.3344 0.4246 0.7275 0.048 Uiso 1 1 calc R . . B 4
C84 C 0.32093(13) 0.7342(2) 0.68357(18) 0.0280(7) Uani 1 1 d . . . B 4
H84 H 0.3255 0.7774 0.7066 0.034 Uiso 1 1 calc R . . B 4
C80 C 0.25784(11) 0.64580(17) 0.60191(16) 0.0201(6) Uani 1 1 d . . . B 4
H80 H 0.2403 0.6734 0.6344 0.024 Uiso 1 1 calc R . . B 4
C82 C 0.30558(12) 0.5965(2) 0.69237(18) 0.0273(7) Uani 1 1 d . . . B 4
C94 C 0.28731(12) 0.51036(18) 0.60906(19) 0.0270(7) Uani 1 1 d . . . B 4
H94 H 0.2760 0.5013 0.5691 0.032 Uiso 1 1 calc R . . B 4
C93 C 0.30702(13) 0.4523(2) 0.6439(2) 0.0347(9) Uani 1 1 d . . . B 4
H93 H 0.3092 0.4048 0.6268 0.042 Uiso 1 1 calc R . . B 4
C81 C 0.28438(11) 0.58214(18) 0.63375(16) 0.0231(6) Uani 1 1 d . . . B 4
C17 C 0.03350(11) -0.14689(17) 0.70543(15) 0.0196(6) Uani 1 1 d . . . A 4
C62 C -0.02994(13) -0.02242(19) 0.48050(17) 0.0249(7) Uani 1 1 d . . . A 4
H62 H -0.0129 -0.0175 0.4433 0.030 Uiso 1 1 calc R . . A 4
C50 C -0.05391(11) 0.02796(18) 0.57986(16) 0.0224(6) Uani 1 1 d . . . A 4
C28 C -0.03875(13) -0.2541(2) 0.73215(18) 0.0283(7) Uani 1 1 d . . . A 4
H28 H -0.0623 -0.2906 0.7405 0.034 Uiso 1 1 calc R . . A 4
C60 C -0.08345(13) -0.0939(2) 0.54630(19) 0.0318(8) Uani 1 1 d . . . A 4
H60 H -0.1021 -0.1366 0.5538 0.038 Uiso 1 1 calc R . . A 4
C59 C -0.08142(12) -0.0380(2) 0.58983(18) 0.0271(7) Uani 1 1 d . . . A 4
H59 H -0.0986 -0.0438 0.6268 0.033 Uiso 1 1 calc R . . A 4
C29 C -0.04225(13) -0.2112(2) 0.67859(18) 0.0280(7) Uani 1 1 d . . . A 4
H29 H -0.0689 -0.2179 0.6518 0.034 Uiso 1 1 calc R . . A 4
C30 C -0.00614(12) -0.15864(18) 0.66510(16) 0.0225(6) Uani 1 1 d . . . A 4
H30 H -0.0084 -0.1309 0.6288 0.027 Uiso 1 1 calc R . . A 4
C18 C 0.03567(12) -0.18678(18) 0.76161(15) 0.0208(6) Uani 1 1 d . . . A 4
C49 C -0.02707(11) 0.03468(16) 0.52435(15) 0.0195(6) Uani 1 1 d . . . A 4
C27 C 0.00004(13) -0.24205(19) 0.77281(16) 0.0252(7) Uani 1 1 d . . . A 4
H27 H 0.0025 -0.2712 0.8083 0.030 Uiso 1 1 calc R . . A 4
C48 C 0.00645(11) 0.10052(17) 0.51059(14) 0.0175(6) Uani 1 1 d . . . A 4
H48 H 0.0184 0.0934 0.4681 0.021 Uiso 1 1 calc R . . A 4
C31 C 0.09663(13) -0.13290(18) 0.52700(17) 0.0258(7) Uani 1 1 d . . . A 4
H31 H 0.0985 -0.1748 0.5018 0.031 Uiso 1 1 calc R . . A 4
C32 C 0.08879(13) -0.14007(19) 0.58970(16) 0.0248(7) Uani 1 1 d . . . A 4
H32 H 0.0887 -0.1869 0.6082 0.030 Uiso 1 1 calc R . . A 4
C64 C 0.07322(11) 0.16133(17) 0.56671(16) 0.0209(6) Uani 1 1 d . . . A 4
H64 H 0.0593 0.2073 0.5571 0.025 Uiso 1 1 calc R . . A 4
C33 C 0.18046(11) 0.08483(17) 0.65013(14) 0.0177(6) Uani 1 1 d . . . A 4
H33 H 0.1682 0.1008 0.6908 0.021 Uiso 1 1 calc R . . A 4
C63 C 0.11836(12) 0.15607(17) 0.59827(16) 0.0219(6) Uani 1 1 d . . . A 4
H63 H 0.1344 0.1984 0.6130 0.026 Uiso 1 1 calc R . . A 4
C22 C 0.06957(12) -0.02544(18) 0.73025(15) 0.0211(6) Uani 1 1 d . . . A 4
C20 C 0.09360(13) -0.1053(2) 0.82186(15) 0.0277(7) Uani 1 1 d . . . A 4
H20 H 0.1177 -0.1048 0.8526 0.033 Uiso 1 1 calc R . . A 4
C16 C 0.07520(11) -0.09392(17) 0.69040(14) 0.0175(6) Uani 1 1 d . . . A 4
H16 H 0.1058 -0.1185 0.7039 0.021 Uiso 1 1 calc R . . A 4
C23 C 0.05344(12) 0.04290(19) 0.70852(15) 0.0229(6) Uani 1 1 d . . . A 4
H23 H 0.0434 0.0473 0.6675 0.028 Uiso 1 1 calc R . . A 4
C26 C 0.08146(14) 0.0308(2) 0.83132(17) 0.0304(8) Uani 1 1 d . . . A 4
H26 H 0.0912 0.0271 0.8725 0.036 Uiso 1 1 calc R . . A 4
C21 C 0.08168(12) -0.0331(2) 0.79355(15) 0.0241(7) Uani 1 1 d . . . A 4
C19 C 0.07386(13) -0.1713(2) 0.80854(16) 0.0269(7) Uani 1 1 d . . . A 4
H19 H 0.0854 -0.2118 0.8312 0.032 Uiso 1 1 calc R . . A 4
C6 C 0.07944(13) 0.02892(19) 0.35184(17) 0.0244(7) Uani 1 1 d . . . A 4
C7 C 0.10291(13) 0.01553(18) 0.40837(15) 0.0233(6) Uani 1 1 d . . . A 4
C8 C 0.12945(13) 0.07207(19) 0.43651(16) 0.0264(7) Uani 1 1 d . . . A 4
H8 H 0.1461 0.0627 0.4734 0.032 Uiso 1 1 calc R . . A 4
C9 C 0.13154(14) 0.1431(2) 0.41028(18) 0.0310(8) Uani 1 1 d . . . A 4
H9 H 0.1502 0.1805 0.4288 0.037 Uiso 1 1 calc R . . A 4
C11 C 0.07964(15) 0.1011(2) 0.32752(18) 0.0310(8) Uani 1 1 d . . . A 4
H11 H 0.0621 0.1111 0.2914 0.037 Uiso 1 1 calc R . . A 4
C1 C 0.09616(12) -0.06191(18) 0.43528(15) 0.0217(6) Uani 1 1 d . . . A 4
H1 H 0.0620 -0.0770 0.4260 0.026 Uiso 1 1 calc R . . A 4
C2 C 0.13016(13) -0.11523(18) 0.39959(14) 0.0226(6) Uani 1 1 d . . . A 4
C15 C 0.17305(14) -0.1457(2) 0.42299(17) 0.0301(7) Uani 1 1 d . . . A 4
H15 H 0.1841 -0.1314 0.4620 0.036 Uiso 1 1 calc R . . A 4
C5 C 0.05546(14) -0.0303(2) 0.31498(18) 0.0309(8) Uani 1 1 d . . . A 4
H5 H 0.0270 -0.0173 0.2931 0.037 Uiso 1 1 calc R . . A 4
C4 C 0.07087(15) -0.1014(2) 0.31001(17) 0.0318(8) Uani 1 1 d . . . A 4
H4 H 0.0524 -0.1320 0.2841 0.038 Uiso 1 1 calc R . . A 4
C3 C 0.11329(14) -0.13611(19) 0.34068(17) 0.0277(7) Uani 1 1 d . . . A 4
C13 C 0.18381(19) -0.2200(2) 0.3323(2) 0.0456(11) Uani 1 1 d . . . A 4
H13 H 0.2016 -0.2553 0.3100 0.055 Uiso 1 1 calc R . . A 4
C12 C 0.14096(17) -0.1899(2) 0.30782(18) 0.0375(9) Uani 1 1 d . . . A 4
H12 H 0.1301 -0.2054 0.2690 0.045 Uiso 1 1 calc R . . A 4
C14 C 0.19995(16) -0.1975(2) 0.3894(2) 0.0407(10) Uani 1 1 d . . . A 4
H14 H 0.2291 -0.2170 0.4056 0.049 Uiso 1 1 calc R . . A 4
C10 C 0.10529(15) 0.15734(19) 0.35599(17) 0.0321(8) Uani 1 1 d . . . A 4
H10 H 0.1052 0.2050 0.3391 0.039 Uiso 1 1 calc R . . A 4
C35 C 0.21674(12) -0.03520(19) 0.60646(18) 0.0272(7) Uani 1 1 d . . . A 4
C47 C 0.19476(12) -0.02845(19) 0.71508(17) 0.0250(7) Uani 1 1 d . . . A 4
H47 H 0.1844 -0.0007 0.7491 0.030 Uiso 1 1 calc R . . A 4
C34 C 0.19818(12) 0.00519(18) 0.65718(16) 0.0214(6) Uani 1 1 d . . . A 4
C46 C 0.20679(13) -0.1036(2) 0.7224(2) 0.0360(9) Uani 1 1 d . . . A 4
H46 H 0.2049 -0.1256 0.7613 0.043 Uiso 1 1 calc R . . A 4
C44 C 0.22678(13) -0.1113(2) 0.6143(2) 0.0351(9) Uani 1 1 d . . . A 4
H44 H 0.2371 -0.1395 0.5805 0.042 Uiso 1 1 calc R . . A 4
C45 C 0.22154(14) -0.1452(2) 0.6717(2) 0.0398(10) Uani 1 1 d . . . A 4
H45 H 0.2280 -0.1958 0.6761 0.048 Uiso 1 1 calc R . . A 4
C36 C 0.22801(13) -0.0018(2) 0.54630(18) 0.0307(8) Uani 1 1 d . . . A 4
H36 H 0.2255 -0.0335 0.5124 0.037 Uiso 1 1 calc R . . A 4
C37 C 0.24149(13) 0.0682(2) 0.53370(17) 0.0299(7) Uani 1 1 d . . . A 4
H37 H 0.2471 0.0790 0.4922 0.036 Uiso 1 1 calc R . . A 4
N4 N 0.05093(9) 0.09770(14) 0.55098(12) 0.0165(5) Uani 1 1 d . . . A 4
N2 N 0.08127(10) -0.07851(14) 0.62388(12) 0.0177(5) Uani 1 1 d . . . A 4
N1 N 0.10148(10) -0.06423(15) 0.50298(12) 0.0204(5) Uani 1 1 d . . . A 4
N3 N 0.13773(9) 0.08810(14) 0.60667(12) 0.0176(5) Uani 1 1 d . . . A 4
N7 N 0.17699(10) 0.45638(16) 0.60002(14) 0.0246(6) Uani 1 1 d . . . B 4
N6 N 0.22012(10) 0.62251(15) 0.55687(13) 0.0224(6) Uani 1 1 d . . . B 4
N8 N 0.21115(10) 0.43529(15) 0.48721(14) 0.0224(5) Uani 1 1 d . . . B 4
N5 N 0.14230(10) 0.59412(16) 0.48381(16) 0.0282(6) Uani 1 1 d . U . B 4
C24 C 0.05200(14) 0.1051(2) 0.74689(18) 0.0305(8) Uani 1 1 d . . . A 4
H24 H 0.0410 0.1506 0.7315 0.037 Uiso 1 1 calc R . . A 4
C25 C 0.06686(15) 0.0993(2) 0.80775(19) 0.0351(9) Uani 1 1 d . . . A 4
H25 H 0.0671 0.1413 0.8330 0.042 Uiso 1 1 calc R . . A 4
C61 C -0.05769(14) -0.0864(2) 0.49131(19) 0.0312(8) Uani 1 1 d . . . A 4
H61 H -0.0589 -0.1240 0.4617 0.037 Uiso 1 1 calc R . . A 4
C51 C -0.05580(12) 0.0855(2) 0.62785(16) 0.0257(7) Uani 1 1 d . . . A 4
H51 H -0.0605 0.0685 0.6681 0.031 Uiso 1 1 calc R . . A 4
C52 C -0.05167(13) 0.1592(2) 0.62128(16) 0.0277(7) Uani 1 1 d . . . A 4
H52 H -0.0530 0.1869 0.6576 0.033 Uiso 1 1 calc R . . A 4
O2 O 0.60455(17) 0.0641(2) 0.1829(2) 0.0717(13) Uani 1 1 d . . . C 4
C134 C 0.6594(3) -0.0288(5) 0.1730(4) 0.096(3) Uani 1 1 d . . . C 4
H13H H 0.6449 -0.0667 0.1994 0.116 Uiso 1 1 calc R . . C 4
H13I H 0.6948 -0.0379 0.1691 0.116 Uiso 1 1 calc R . . C 4
C135 C 0.6359(3) -0.0267(5) 0.1140(5) 0.106(3) Uani 1 1 d . . . C 4
H13J H 0.6289 -0.0763 0.0985 0.127 Uiso 1 1 calc R . . C 4
H13K H 0.6555 0.0005 0.0839 0.127 Uiso 1 1 calc R . . C 4
C136 C 0.5852(3) 0.0181(5) 0.1324(6) 0.142(5) Uani 1 1 d . . . C 4
H13L H 0.5730 0.0482 0.0983 0.170 Uiso 1 1 calc R . . C 4
H13M H 0.5593 -0.0154 0.1463 0.170 Uiso 1 1 calc R . . C 4
C133 C 0.6500(3) 0.0416(4) 0.1950(4) 0.090(3) Uani 1 1 d . . . C 4
H13N H 0.6552 0.0422 0.2394 0.108 Uiso 1 1 calc R . . C 4
H13O H 0.6734 0.0762 0.1765 0.108 Uiso 1 1 calc R . . C 4
C129 C 0.3649(4) 0.0091(7) 0.4312(6) 0.063(3) Uani 0.5 1 d . . P D 1
H12A H 0.3429 0.0462 0.4488 0.076 Uiso 0.5 1 calc R . P D 1
H12B H 0.3468 -0.0373 0.4261 0.076 Uiso 0.5 1 calc R . P D 1
C130 C 0.3879(7) 0.0372(10) 0.3657(9) 0.095(5) Uani 0.5 1 d . . P D 1
H13P H 0.3699 0.0173 0.3305 0.114 Uiso 0.5 1 calc R . P D 1
H13Q H 0.3892 0.0912 0.3630 0.114 Uiso 0.5 1 calc R . P D 1
C131 C 0.4384(16) 0.003(2) 0.372(3) 0.21(2) Uani 0.5 1 d . U P D 1
H13R H 0.4399 -0.0426 0.3484 0.250 Uiso 0.5 1 calc R . P D 1
H13S H 0.4630 0.0373 0.3555 0.250 Uiso 0.5 1 calc R . P D 1
C132 C 0.4485(4) -0.0107(6) 0.4297(6) 0.055(3) Uani 0.5 1 d . . P D 1
H13T H 0.4750 0.0221 0.4433 0.066 Uiso 0.5 1 calc R . P D 1
H13U H 0.4603 -0.0617 0.4333 0.066 Uiso 0.5 1 calc R . P D 1
O1 O 0.4073(3) -0.0010(5) 0.4683(5) 0.068(2) Uani 0.5 1 d . . P D 1
C139 C 0.3501(8) 0.0069(8) 0.3762(8) 0.095(6) Uani 0.5 1 d . . P E 2
H13A H 0.3490 0.0105 0.3314 0.114 Uiso 0.5 1 calc R . P E 2
H13B H 0.3516 0.0572 0.3926 0.114 Uiso 0.5 1 calc R . P E 2
C140 C 0.3948(8) -0.0323(7) 0.3940(9) 0.098(6) Uani 0.5 1 d . . P E 2
H14A H 0.3984 -0.0297 0.4386 0.117 Uiso 0.5 1 calc R . P E 2
H14B H 0.3913 -0.0845 0.3829 0.117 Uiso 0.5 1 calc R . P E 2
C141 C 0.4344(10) -0.0067(17) 0.3688(12) 0.115(12) Uani 0.5 1 d . U P E 2
H14C H 0.4582 -0.0464 0.3758 0.138 Uiso 0.5 1 calc R . P E 2
H14D H 0.4442 0.0328 0.3969 0.138 Uiso 0.5 1 calc R . P E 2
C142 C 0.4485(7) 0.0208(14) 0.3120(10) 0.135(9) Uani 0.5 1 d . . P E 2
H14E H 0.4329 0.0683 0.3053 0.202 Uiso 0.5 1 calc GR . P E 2
H14F H 0.4384 -0.0133 0.2801 0.202 Uiso 0.5 1 calc GR . P E 2
H14G H 0.4838 0.0266 0.3110 0.202 Uiso 0.5 1 calc GR . P E 2
C137 C 0.2548(6) 0.0100(8) 0.3671(7) 0.086(5) Uani 0.5 1 d . . P E 2
H13C H 0.2547 0.0623 0.3768 0.129 Uiso 0.5 1 calc GR . P E 2
H13D H 0.2252 -0.0127 0.3831 0.129 Uiso 0.5 1 calc GR . P E 2
H13E H 0.2560 0.0036 0.3230 0.129 Uiso 0.5 1 calc GR . P E 2
C138 C 0.3030(6) -0.0290(8) 0.3983(8) 0.092(5) Uani 0.5 1 d . . P E 2
H13F H 0.3008 -0.0248 0.4430 0.110 Uiso 0.5 1 calc R . P E 2
H13G H 0.3034 -0.0816 0.3878 0.110 Uiso 0.5 1 calc R . P E 2
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'
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'
O O 0.0106 0.0060 '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
N2 Fe1 N4 130.45(10) . .
N2 Fe1 N1 84.53(11) . .
N1 Fe1 N4 115.20(11) . .
N3 Fe1 N4 82.88(10) . .
N3 Fe1 N2 116.25(11) . .
N3 Fe1 N1 134.43(11) . .
N7 Fe2 N6 113.63(12) . .
N7 Fe2 N8 82.48(12) . .
N7 Fe2 N5 132.96(13) . .
N6 Fe2 N8 134.19(11) . .
N5 Fe2 N6 84.29(11) . .
N5 Fe2 N8 116.70(13) . .
C102 C103 C97 119.4(4) . .
C104 C103 C97 120.9(4) . .
C104 C103 C102 119.6(4) . .
C103 C97 H97 106.3 . .
C98 C97 C103 112.5(3) . .
C98 C97 H97 106.3 . .
N7 C97 C103 109.2(3) . .
N7 C97 H97 106.3 . .
N7 C97 C98 115.7(3) . .
C103 C102 C101 124.4(4) . .
C107 C102 C103 118.1(5) . .
C107 C102 C101 117.5(5) . .
C103 C104 H104 119.3 . .
C103 C104 C105 121.4(5) . .
C105 C104 H104 119.3 . .
C111 C98 C97 118.7(4) . .
C99 C98 C97 121.8(4) . .
C99 C98 C111 119.5(4) . .
C104 C105 H105 120.4 . .
C106 C105 C104 119.2(5) . .
C106 C105 H105 120.4 . .
C102 C107 H107 119.4 . .
C106 C107 C102 121.1(5) . .
C106 C107 H107 119.4 . .
C98 C111 H111 119.8 . .
C110 C111 C98 120.5(5) . .
C110 C111 H111 119.8 . .
C111 C110 H110 119.9 . .
C109 C110 C111 120.3(6) . .
C109 C110 H110 119.9 . .
C105 C106 C107 120.5(5) . .
C105 C106 H106 119.7 . .
C107 C106 H106 119.7 . .
C70 C71 C65 115.0(4) . .
C72 C71 C70 120.8(4) . .
C72 C71 C65 124.1(4) . .
C98 C99 C100 123.8(4) . .
C98 C99 C108 118.3(5) . .
C108 C99 C100 117.9(5) . .
C74 C73 H73 120.3 . .
C74 C73 C72 119.3(5) . .
C72 C73 H73 120.3 . .
C71 C70 C69 124.1(4) . .
C75 C70 C71 117.8(5) . .
C75 C70 C69 118.0(5) . .
C102 C101 H101 116.2 . .
C100 C101 C102 127.7(5) . .
C100 C101 H101 116.2 . .
C73 C74 H74 119.9 . .
C73 C74 C75 120.2(4) . .
C75 C74 H74 119.9 . .
C99 C100 H100 115.5 . .
C101 C100 C99 129.0(5) . .
C101 C100 H100 115.5 . .
C99 C108 H108 119.3 . .
C109 C108 C99 121.5(5) . .
C109 C108 H108 119.3 . .
C110 C109 C108 119.9(5) . .
C110 C109 H109 120.0 . .
C108 C109 H109 120.0 . .
C70 C75 H75 119.6 . .
C74 C75 C70 120.9(5) . .
C74 C75 H75 119.6 . .
C114 C113 C112 121.2(3) . .
C126 C113 C114 119.2(3) . .
C126 C113 C112 119.6(3) . .
C113 C114 C123 118.1(4) . .
C113 C114 C115 123.9(3) . .
C123 C114 C115 117.9(4) . .
C114 C123 H123 119.1 . .
C124 C123 C114 121.7(4) . .
C124 C123 H123 119.1 . .
C123 C124 H124 120.3 . .
C123 C124 C125 119.5(4) . .
C125 C124 H124 120.3 . .
C113 C126 H126 119.7 . .
C125 C126 C113 120.6(4) . .
C125 C126 H126 119.7 . .
C124 C125 C126 120.7(5) . .
C124 C125 H125 119.6 . .
C126 C125 H125 119.6 . .
C115 C116 H116 116.4 . .
C115 C116 C117 127.2(3) . .
C117 C116 H116 116.4 . .
C76 C66 C65 123.8(4) . .
C67 C66 C76 119.5(4) . .
C67 C66 C65 116.7(4) . .
C66 C76 H76 119.6 . .
C77 C76 C66 120.9(4) . .
C77 C76 H76 119.6 . .
C114 C115 H115 116.4 . .
C116 C115 C114 127.1(3) . .
C116 C115 H115 116.4 . .
C66 C67 C79 119.2(4) . .
C66 C67 C68 123.2(4) . .
C79 C67 C68 117.3(5) . .
C76 C77 H77 120.3 . .
C78 C77 C76 119.3(4) . .
C78 C77 H77 120.3 . .
C67 C79 H79 120.0 . .
C78 C79 C67 120.1(5) . .
C78 C79 H79 120.0 . .
C70 C69 H69 116.6 . .
C68 C69 C70 126.8(5) . .
C68 C69 H69 116.6 . .
C77 C78 C79 121.0(4) . .
C77 C78 H78 119.5 . .
C79 C78 H78 119.5 . .
C67 C68 H68 116.6 . .
C69 C68 C67 126.8(5) . .
C69 C68 H68 116.6 . .
C38 C39 C33 121.8(3) . .
C40 C39 C38 119.1(3) . .
C40 C39 C33 119.1(3) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
C42 C41 C40 119.2(3) . .
C56 C55 H55 119.3 . .
C56 C55 C54 121.5(3) . .
C54 C55 H55 119.3 . .
C39 C38 C43 118.5(3) . .
C39 C38 C37 124.0(3) . .
C43 C38 C37 117.5(3) . .
C39 C40 H40 119.2 . .
C41 C40 C39 121.7(3) . .
C41 C40 H40 119.2 . .
C57 C58 H58 119.0 . .
C57 C58 C53 121.9(3) . .
C53 C58 H58 119.0 . .
C71 C72 C73 120.4(5) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C38 C43 H43 119.2 . .
C42 C43 C38 121.5(3) . .
C42 C43 H43 119.2 . .
C41 C42 H42 120.0 . .
C43 C42 C41 119.9(3) . .
C43 C42 H42 120.0 . .
C71 C65 C66 107.3(3) . .
C71 C65 H65 107.2 . .
C66 C65 H65 107.2 . .
N5 C65 C71 112.2(3) . .
N5 C65 C66 115.4(3) . .
N5 C65 H65 107.2 . .
C58 C57 H57 120.3 . .
C56 C57 C58 119.3(3) . .
C56 C57 H57 120.3 . .
C55 C56 C57 120.4(3) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C55 C54 C53 119.3(3) . .
C55 C54 C48 118.5(3) . .
C53 C54 C48 122.1(3) . .
C58 C53 C54 117.5(3) . .
C58 C53 C52 118.2(3) . .
C54 C53 C52 124.3(3) . .
C118 C117 C116 124.7(3) . .
C118 C117 C122 117.6(3) . .
C122 C117 C116 117.7(3) . .
C117 C118 C112 120.5(3) . .
C119 C118 C117 119.7(3) . .
C119 C118 C112 119.8(3) . .
C117 C122 H122 119.2 . .
C121 C122 C117 121.6(4) . .
C121 C122 H122 119.2 . .
C118 C119 H119 119.2 . .
C120 C119 C118 121.6(4) . .
C120 C119 H119 119.2 . .
C122 C121 H121 120.0 . .
C120 C121 C122 119.9(3) . .
C120 C121 H121 120.0 . .
C119 C120 H120 120.2 . .
C121 C120 C119 119.5(4) . .
C121 C120 H120 120.2 . .
C113 C112 C118 110.9(3) . .
C113 C112 H112 106.9 . .
C118 C112 H112 106.9 . .
N8 C112 C113 114.5(3) . .
N8 C112 C118 110.4(3) . .
N8 C112 H112 106.9 . .
C85 C86 C80 118.0(3) . .
C87 C86 C85 119.5(3) . .
C87 C86 C80 122.4(3) . .
C86 C85 C84 122.5(3) . .
C90 C85 C86 118.5(3) . .
C90 C85 C84 119.0(3) . .
C86 C87 H87 119.5 . .
C86 C87 C88 121.0(3) . .
C88 C87 H87 119.5 . .
C87 C88 H88 120.1 . .
C89 C88 C87 119.8(4) . .
C89 C88 H88 120.1 . .
C85 C90 H90 119.6 . .
C89 C90 C85 120.8(3) . .
C89 C90 H90 119.6 . .
C88 C89 H89 119.9 . .
C90 C89 C88 120.2(3) . .
C90 C89 H89 119.9 . .
C128 C127 H127 121.5 . .
N7 C127 H127 121.5 . .
N7 C127 C128 117.1(3) . .
C127 C128 H128 120.9 . .
N8 C128 C127 118.2(3) . .
N8 C128 H128 120.9 . .
C95 C96 H96 120.7 . .
N6 C96 H96 120.7 . .
N6 C96 C95 118.7(3) . .
C96 C95 H95 120.8 . .
N5 C95 C96 118.3(3) . .
N5 C95 H95 120.8 . .
C84 C83 H83 116.5 . .
C84 C83 C82 127.0(4) . .
C82 C83 H83 116.5 . .
C92 C91 H91 119.4 . .
C92 C91 C82 121.2(4) . .
C82 C91 H91 119.4 . .
C91 C92 H92 120.4 . .
C93 C92 C91 119.3(4) . .
C93 C92 H92 120.4 . .
C85 C84 H84 115.7 . .
C83 C84 C85 128.7(3) . .
C83 C84 H84 115.7 . .
C86 C80 H80 106.5 . .
C81 C80 C86 109.0(2) . .
C81 C80 H80 106.5 . .
N6 C80 C86 113.3(3) . .
N6 C80 H80 106.5 . .
N6 C80 C81 114.5(3) . .
C91 C82 C83 118.8(4) . .
C91 C82 C81 118.7(3) . .
C81 C82 C83 122.5(3) . .
C93 C94 H94 119.8 . .
C93 C94 C81 120.4(4) . .
C81 C94 H94 119.8 . .
C92 C93 C94 120.7(4) . .
C92 C93 H93 119.6 . .
C94 C93 H93 119.6 . .
C82 C81 C80 117.5(3) . .
C94 C81 C80 123.3(3) . .
C94 C81 C82 119.2(3) . .
C30 C17 C18 119.5(3) . .
C30 C17 C16 122.2(3) . .
C18 C17 C16 118.3(3) . .
C49 C62 H62 119.3 . .
C61 C62 H62 119.3 . .
C61 C62 C49 121.4(3) . .
C59 C50 C51 117.7(3) . .
C49 C50 C59 118.2(3) . .
C49 C50 C51 124.2(3) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C27 C28 C29 119.5(3) . .
C59 C60 H60 120.1 . .
C59 C60 C61 119.7(3) . .
C61 C60 H60 120.1 . .
C50 C59 H59 119.1 . .
C60 C59 C50 121.8(3) . .
C60 C59 H59 119.1 . .
C28 C29 H29 119.9 . .
C30 C29 C28 120.2(3) . .
C30 C29 H29 119.9 . .
C17 C30 H30 119.7 . .
C29 C30 C17 120.7(3) . .
C29 C30 H30 119.7 . .
C17 C18 C19 121.7(3) . .
C27 C18 C17 118.6(3) . .
C27 C18 C19 119.6(3) . .
C62 C49 C50 119.1(3) . .
C62 C49 C48 118.1(3) . .
C50 C49 C48 122.7(3) . .
C28 C27 C18 121.3(3) . .
C28 C27 H27 119.3 . .
C18 C27 H27 119.3 . .
C54 C48 C49 113.0(2) . .
C54 C48 H48 106.2 . .
C49 C48 H48 106.2 . .
N4 C48 C54 114.7(2) . .
N4 C48 C49 109.9(2) . .
N4 C48 H48 106.2 . .
C32 C31 H31 120.6 . .
N1 C31 H31 120.6 . .
N1 C31 C32 118.7(3) . .
C31 C32 H32 120.4 . .
N2 C32 C31 119.1(3) . .
N2 C32 H32 120.4 . .
C63 C64 H64 121.3 . .
N4 C64 H64 121.3 . .
N4 C64 C63 117.3(3) . .
C39 C33 H33 107.0 . .
C34 C33 C39 112.1(3) . .
C34 C33 H33 107.0 . .
N3 C33 C39 113.3(2) . .
N3 C33 H33 107.0 . .
N3 C33 C34 110.2(2) . .
C64 C63 H63 121.1 . .
N3 C63 C64 117.9(3) . .
N3 C63 H63 121.1 . .
C23 C22 C16 124.1(3) . .
C23 C22 C21 119.2(3) . .
C21 C22 C16 116.7(3) . .
C21 C20 H20 116.3 . .
C19 C20 H20 116.3 . .
C19 C20 C21 127.4(3) . .
C17 C16 H16 106.3 . .
C22 C16 C17 108.4(2) . .
C22 C16 H16 106.3 . .
N2 C16 C17 114.3(3) . .
N2 C16 C22 114.5(3) . .
N2 C16 H16 106.3 . .
C22 C23 H23 119.4 . .
C22 C23 C24 121.2(3) . .
C24 C23 H23 119.4 . .
C21 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C25 C26 C21 120.7(3) . .
C22 C21 C20 122.7(3) . .
C26 C21 C22 118.7(3) . .
C26 C21 C20 118.6(3) . .
C18 C19 H19 116.7 . .
C20 C19 C18 126.7(3) . .
C20 C19 H19 116.7 . .
C7 C6 C11 119.1(3) . .
C7 C6 C5 123.1(3) . .
C11 C6 C5 117.8(3) . .
C6 C7 C1 116.0(3) . .
C8 C7 C6 119.5(3) . .
C8 C7 C1 124.5(3) . .
C7 C8 H8 119.6 . .
C7 C8 C9 120.8(3) . .
C9 C8 H8 119.6 . .
C8 C9 H9 120.4 . .
C10 C9 C8 119.2(4) . .
C10 C9 H9 120.4 . .
C6 C11 H11 119.5 . .
C10 C11 C6 121.1(3) . .
C10 C11 H11 119.5 . .
C7 C1 H1 106.7 . .
C7 C1 C2 107.9(3) . .
C2 C1 H1 106.7 . .
N1 C1 C7 113.3(3) . .
N1 C1 H1 106.7 . .
N1 C1 C2 115.1(3) . .
C15 C2 C1 124.5(3) . .
C15 C2 C3 120.0(3) . .
C3 C2 C1 115.4(3) . .
C2 C15 H15 119.5 . .
C2 C15 C14 121.0(4) . .
C14 C15 H15 119.5 . .
C6 C5 H5 116.9 . .
C4 C5 C6 126.1(4) . .
C4 C5 H5 116.9 . .
C5 C4 H4 116.2 . .
C5 C4 C3 127.5(4) . .
C3 C4 H4 116.2 . .
C2 C3 C4 123.5(3) . .
C2 C3 C12 117.8(3) . .
C12 C3 C4 118.5(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C14 C13 C12 119.7(4) . .
C3 C12 H12 119.4 . .
C13 C12 C3 121.2(4) . .
C13 C12 H12 119.4 . .
C15 C14 H14 119.9 . .
C13 C14 C15 120.2(4) . .
C13 C14 H14 119.9 . .
C9 C10 H10 120.0 . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C34 C35 C36 123.7(3) . .
C44 C35 C34 118.5(4) . .
C44 C35 C36 117.7(4) . .
C34 C47 H47 119.8 . .
C34 C47 C46 120.4(4) . .
C46 C47 H47 119.8 . .
C35 C34 C33 121.4(3) . .
C47 C34 C33 118.6(3) . .
C47 C34 C35 120.0(3) . .
C47 C46 H46 120.1 . .
C45 C46 C47 119.9(4) . .
C45 C46 H46 120.1 . .
C35 C44 H44 119.5 . .
C45 C44 C35 121.0(4) . .
C45 C44 H44 119.5 . .
C46 C45 C44 120.0(3) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C35 C36 H36 115.8 . .
C37 C36 C35 128.5(3) . .
C37 C36 H36 115.8 . .
C38 C37 H37 115.9 . .
C36 C37 C38 128.2(3) . .
C36 C37 H37 115.9 . .
C48 N4 Fe1 128.56(19) . .
C64 N4 Fe1 110.7(2) . .
C64 N4 C48 119.0(2) . .
C32 N2 Fe1 108.4(2) . .
C32 N2 C16 113.5(3) . .
C16 N2 Fe1 136.9(2) . .
C31 N1 Fe1 108.7(2) . .
C31 N1 C1 113.6(3) . .
C1 N1 Fe1 134.7(2) . .
C33 N3 Fe1 132.7(2) . .
C63 N3 Fe1 111.0(2) . .
C63 N3 C33 115.1(3) . .
C97 N7 Fe2 127.8(2) . .
C127 N7 Fe2 111.8(2) . .
C127 N7 C97 118.6(3) . .
C96 N6 Fe2 108.7(2) . .
C96 N6 C80 112.6(3) . .
C80 N6 Fe2 137.1(2) . .
C112 N8 Fe2 131.1(2) . .
C128 N8 Fe2 110.3(2) . .
C128 N8 C112 117.3(3) . .
C65 N5 Fe2 135.2(2) . .
C95 N5 Fe2 109.5(2) . .
C95 N5 C65 113.2(3) . .
C23 C24 H24 120.0 . .
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 C26 119.9(3) . .
C24 C25 H25 120.0 . .
C62 C61 H61 120.2 . .
C60 C61 C62 119.7(3) . .
C60 C61 H61 120.2 . .
C50 C51 H51 115.8 . .
C52 C51 C50 128.3(3) . .
C52 C51 H51 115.8 . .
C53 C52 H52 115.9 . .
C51 C52 C53 128.2(3) . .
C51 C52 H52 115.9 . .
C133 O2 C136 107.8(7) . .
H13H C134 H13I 109.3 . .
C135 C134 H13H 111.4 . .
C135 C134 H13I 111.4 . .
C133 C134 H13H 111.4 . .
C133 C134 H13I 111.4 . .
C133 C134 C135 101.7(7) . .
C134 C135 H13J 111.8 . .
C134 C135 H13K 111.8 . .
C134 C135 C136 99.8(7) . .
H13J C135 H13K 109.5 . .
C136 C135 H13J 111.8 . .
C136 C135 H13K 111.8 . .
O2 C136 C135 99.2(5) . .
O2 C136 H13L 111.9 . .
O2 C136 H13M 111.9 . .
C135 C136 H13L 111.9 . .
C135 C136 H13M 111.9 . .
H13L C136 H13M 109.6 . .
O2 C133 C134 112.7(7) . .
O2 C133 H13N 109.1 . .
O2 C133 H13O 109.1 . .
C134 C133 H13N 109.1 . .
C134 C133 H13O 109.1 . .
H13N C133 H13O 107.8 . .
H12A C129 H12B 109.1 . .
C130 C129 H12A 111.2 . .
C130 C129 H12B 111.2 . .
O1 C129 H12A 111.2 . .
O1 C129 H12B 111.2 . .
O1 C129 C130 103.0(10) . .
C129 C130 H13P 112.1 . .
C129 C130 H13Q 112.1 . .
H13P C130 H13Q 109.8 . .
C131 C130 C129 98(2) . .
C131 C130 H13P 112.1 . .
C131 C130 H13Q 112.1 . .
C130 C131 H13R 109.4 . .
C130 C131 H13S 109.4 . .
H13R C131 H13S 108.0 . .
C132 C131 C130 111(4) . .
C132 C131 H13R 109.4 . .
C132 C131 H13S 109.4 . .
C131 C132 H13T 109.2 . .
C131 C132 H13U 109.2 . .
C131 C132 O1 112(2) . .
H13T C132 H13U 107.9 . .
O1 C132 H13T 109.2 . .
O1 C132 H13U 109.2 . .
C132 O1 C129 108.8(10) . .
H13A C139 H13B 107.6 . .
C140 C139 H13A 108.7 . .
C140 C139 H13B 108.7 . .
C140 C139 C138 114.3(13) . .
C138 C139 H13A 108.7 . .
C138 C139 H13B 108.7 . .
C139 C140 H14A 108.7 . .
C139 C140 H14B 108.7 . .
H14A C140 H14B 107.6 . .
C141 C140 C139 114.0(16) . .
C141 C140 H14A 108.7 . .
C141 C140 H14B 108.7 . .
C140 C141 H14C 102.8 . .
C140 C141 H14D 102.8 . .
C140 C141 C142 137(3) . .
H14C C141 H14D 105.0 . .
C142 C141 H14C 102.8 . .
C142 C141 H14D 102.8 . .
C141 C142 H14E 109.5 . .
C141 C142 H14F 109.5 . .
C141 C142 H14G 109.5 . .
H14E C142 H14F 109.5 . .
H14E C142 H14G 109.5 . .
H14F C142 H14G 109.5 . .
H13C C137 H13D 109.5 . .
H13C C137 H13E 109.5 . .
H13D C137 H13E 109.5 . .
C138 C137 H13C 109.5 . .
C138 C137 H13D 109.5 . .
C138 C137 H13E 109.5 . .
C139 C138 C137 111.1(13) . .
C139 C138 H13F 109.4 . .
C139 C138 H13G 109.4 . .
C137 C138 H13F 109.4 . .
C137 C138 H13G 109.4 . .
H13F C138 H13G 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 2.001(3) .
Fe1 N2 1.991(3) .
Fe1 N1 1.992(3) .
Fe1 N3 1.983(3) .
Fe2 N7 1.985(3) .
Fe2 N6 1.997(3) .
Fe2 N8 2.007(3) .
Fe2 N5 1.989(3) .
C103 C97 1.525(5) .
C103 C102 1.420(7) .
C103 C104 1.369(6) .
C97 H97 0.9800 .
C97 C98 1.512(5) .
C97 N7 1.491(5) .
C102 C107 1.402(6) .
C102 C101 1.476(7) .
C104 H104 0.9300 .
C104 C105 1.403(7) .
C98 C111 1.395(7) .
C98 C99 1.393(6) .
C105 H105 0.9300 .
C105 C106 1.373(9) .
C107 H107 0.9300 .
C107 C106 1.379(8) .
C111 H111 0.9300 .
C111 C110 1.383(7) .
C110 H110 0.9300 .
C110 C109 1.367(9) .
C106 H106 0.9300 .
C71 C70 1.396(7) .
C71 C72 1.358(7) .
C71 C65 1.526(5) .
C99 C100 1.459(8) .
C99 C108 1.405(7) .
C73 H73 0.9300 .
C73 C74 1.364(8) .
C73 C72 1.399(6) .
C70 C75 1.395(6) .
C70 C69 1.475(8) .
C101 H101 0.9300 .
C101 C100 1.332(8) .
C74 H74 0.9300 .
C74 C75 1.380(9) .
C100 H100 0.9300 .
C108 H108 0.9300 .
C108 C109 1.367(9) .
C109 H109 0.9300 .
C75 H75 0.9300 .
C113 C114 1.409(5) .
C113 C126 1.397(5) .
C113 C112 1.510(5) .
C114 C123 1.413(5) .
C114 C115 1.459(6) .
C123 H123 0.9300 .
C123 C124 1.370(7) .
C124 H124 0.9300 .
C124 C125 1.377(8) .
C126 H126 0.9300 .
C126 C125 1.384(6) .
C125 H125 0.9300 .
C116 H116 0.9300 .
C116 C115 1.352(5) .
C116 C117 1.448(5) .
C66 C76 1.390(6) .
C66 C67 1.385(6) .
C66 C65 1.543(5) .
C76 H76 0.9300 .
C76 C77 1.387(6) .
C115 H115 0.9300 .
C67 C79 1.406(7) .
C67 C68 1.476(7) .
C77 H77 0.9300 .
C77 C78 1.367(7) .
C79 H79 0.9300 .
C79 C78 1.375(8) .
C69 H69 0.9300 .
C69 C68 1.340(8) .
C78 H78 0.9300 .
C68 H68 0.9300 .
C39 C38 1.400(5) .
C39 C40 1.395(5) .
C39 C33 1.520(4) .
C41 H41 0.9300 .
C41 C40 1.390(5) .
C41 C42 1.388(6) .
C55 H55 0.9300 .
C55 C56 1.378(5) .
C55 C54 1.395(5) .
C38 C43 1.410(5) .
C38 C37 1.458(5) .
C40 H40 0.9300 .
C58 H58 0.9300 .
C58 C57 1.386(5) .
C58 C53 1.415(5) .
C72 H72 0.9300 .
C43 H43 0.9300 .
C43 C42 1.375(6) .
C42 H42 0.9300 .
C65 H65 0.9800 .
C65 N5 1.469(5) .
C57 H57 0.9300 .
C57 C56 1.379(6) .
C56 H56 0.9300 .
C54 C53 1.418(5) .
C54 C48 1.516(4) .
C53 C52 1.452(5) .
C117 C118 1.409(5) .
C117 C122 1.410(5) .
C118 C119 1.390(5) .
C118 C112 1.516(5) .
C122 H122 0.9300 .
C122 C121 1.385(6) .
C119 H119 0.9300 .
C119 C120 1.382(5) .
C121 H121 0.9300 .
C121 C120 1.380(6) .
C120 H120 0.9300 .
C112 H112 0.9800 .
C112 N8 1.475(5) .
C86 C85 1.414(5) .
C86 C87 1.389(5) .
C86 C80 1.521(4) .
C85 C90 1.411(5) .
C85 C84 1.460(5) .
C87 H87 0.9300 .
C87 C88 1.395(5) .
C88 H88 0.9300 .
C88 C89 1.385(6) .
C90 H90 0.9300 .
C90 C89 1.384(6) .
C89 H89 0.9300 .
C127 H127 0.9300 .
C127 C128 1.391(5) .
C127 N7 1.332(4) .
C128 H128 0.9300 .
C128 N8 1.339(4) .
C96 H96 0.9300 .
C96 C95 1.394(5) .
C96 N6 1.340(4) .
C95 H95 0.9300 .
C95 N5 1.337(5) .
C83 H83 0.9300 .
C83 C84 1.344(5) .
C83 C82 1.462(5) .
C91 H91 0.9300 .
C91 C92 1.393(6) .
C91 C82 1.397(5) .
C92 H92 0.9300 .
C92 C93 1.375(7) .
C84 H84 0.9300 .
C80 H80 0.9800 .
C80 C81 1.513(4) .
C80 N6 1.468(4) .
C82 C81 1.412(5) .
C94 H94 0.9300 .
C94 C93 1.391(5) .
C94 C81 1.396(5) .
C93 H93 0.9300 .
C17 C30 1.395(5) .
C17 C18 1.410(4) .
C17 C16 1.507(4) .
C62 H62 0.9300 .
C62 C49 1.397(5) .
C62 C61 1.390(5) .
C50 C59 1.413(5) .
C50 C49 1.405(5) .
C50 C51 1.463(5) .
C28 H28 0.9300 .
C28 C29 1.392(5) .
C28 C27 1.383(5) .
C60 H60 0.9300 .
C60 C59 1.375(6) .
C60 C61 1.382(6) .
C59 H59 0.9300 .
C29 H29 0.9300 .
C29 C30 1.387(5) .
C30 H30 0.9300 .
C18 C27 1.402(5) .
C18 C19 1.471(5) .
C49 C48 1.517(4) .
C27 H27 0.9300 .
C48 H48 0.9800 .
C48 N4 1.484(4) .
C31 H31 0.9300 .
C31 C32 1.376(5) .
C31 N1 1.343(4) .
C32 H32 0.9300 .
C32 N2 1.343(4) .
C64 H64 0.9300 .
C64 C63 1.398(5) .
C64 N4 1.334(4) .
C33 H33 0.9800 .
C33 C34 1.514(4) .
C33 N3 1.487(4) .
C63 H63 0.9300 .
C63 N3 1.339(4) .
C22 C16 1.507(4) .
C22 C23 1.383(5) .
C22 C21 1.412(5) .
C20 H20 0.9300 .
C20 C21 1.467(5) .
C20 C19 1.330(5) .
C16 H16 0.9800 .
C16 N2 1.472(4) .
C23 H23 0.9300 .
C23 C24 1.390(5) .
C26 H26 0.9300 .
C26 C21 1.407(5) .
C26 C25 1.388(6) .
C19 H19 0.9300 .
C6 C7 1.396(5) .
C6 C11 1.398(5) .
C6 C5 1.477(5) .
C7 C8 1.382(5) .
C7 C1 1.517(4) .
C8 H8 0.9300 .
C8 C9 1.395(5) .
C9 H9 0.9300 .
C9 C10 1.393(6) .
C11 H11 0.9300 .
C11 C10 1.369(6) .
C1 H1 0.9800 .
C1 C2 1.533(4) .
C1 N1 1.469(4) .
C2 C15 1.376(5) .
C2 C3 1.402(5) .
C15 H15 0.9300 .
C15 C14 1.384(5) .
C5 H5 0.9300 .
C5 C4 1.346(5) .
C4 H4 0.9300 .
C4 C3 1.461(5) .
C3 C12 1.412(5) .
C13 H13 0.9300 .
C13 C12 1.380(6) .
C13 C14 1.368(7) .
C12 H12 0.9300 .
C14 H14 0.9300 .
C10 H10 0.9300 .
C35 C34 1.405(5) .
C35 C44 1.402(5) .
C35 C36 1.462(6) .
C47 H47 0.9300 .
C47 C34 1.391(5) .
C47 C46 1.395(5) .
C46 H46 0.9300 .
C46 C45 1.384(7) .
C44 H44 0.9300 .
C44 C45 1.387(7) .
C45 H45 0.9300 .
C36 H36 0.9300 .
C36 C37 1.336(5) .
C37 H37 0.9300 .
C24 H24 0.9300 .
C24 C25 1.378(6) .
C25 H25 0.9300 .
C61 H61 0.9300 .
C51 H51 0.9300 .
C51 C52 1.334(5) .
C52 H52 0.9300 .
O2 C136 1.464(12) .
O2 C133 1.317(8) .
C134 H13H 0.9700 .
C134 H13I 0.9700 .
C134 C135 1.423(12) .
C134 C133 1.373(11) .
C135 H13J 0.9700 .
C135 H13K 0.9700 .
C135 C136 1.634(14) .
C136 H13L 0.9700 .
C136 H13M 0.9700 .
C133 H13N 0.9700 .
C133 H13O 0.9700 .
C129 H12A 0.9700 .
C129 H12B 0.9700 .
C129 C130 1.62(2) .
C129 O1 1.409(15) .
C130 H13P 0.9700 .
C130 H13Q 0.9700 .
C130 C131 1.50(4) .
C131 H13R 0.9700 .
C131 H13S 0.9700 .
C131 C132 1.30(6) .
C132 H13T 0.9700 .
C132 H13U 0.9700 .
C132 O1 1.400(14) .
C139 H13A 0.9700 .
C139 H13B 0.9700 .
C139 C140 1.45(3) .
C139 C138 1.50(2) .
C140 H14A 0.9700 .
C140 H14B 0.9700 .
C140 C141 1.28(3) .
C141 H14C 0.9700 .
C141 H14D 0.9700 .
C141 C142 1.37(3) .
C142 H14E 0.9600 .
C142 H14F 0.9600 .
C142 H14G 0.9600 .
C137 H13C 0.9600 .
C137 H13D 0.9600 .
C137 H13E 0.9600 .
C137 C138 1.62(2) .
C138 H13F 0.9700 .
C138 H13G 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C103 C97 C98 C111 -117.3(4) . . . .
C103 C97 C98 C99 64.8(5) . . . .
C103 C97 N7 Fe2 42.6(4) . . . .
C103 C97 N7 C127 -154.1(3) . . . .
C103 C102 C107 C106 -2.3(8) . . . .
C103 C102 C101 C100 28.8(8) . . . .
C103 C104 C105 C106 0.2(7) . . . .
C97 C103 C102 C107 -172.0(4) . . . .
C97 C103 C102 C101 9.6(7) . . . .
C97 C103 C104 C105 172.9(4) . . . .
C97 C98 C111 C110 -176.2(4) . . . .
C97 C98 C99 C100 -7.5(6) . . . .
C97 C98 C99 C108 174.9(4) . . . .
C102 C103 C97 C98 -65.6(5) . . . .
C102 C103 C97 N7 64.2(5) . . . .
C102 C103 C104 C105 -3.2(7) . . . .
C102 C107 C106 C105 -0.7(8) . . . .
C102 C101 C100 C99 -1.5(9) . . . .
C104 C103 C97 C98 118.3(4) . . . .
C104 C103 C97 N7 -111.9(4) . . . .
C104 C103 C102 C107 4.1(7) . . . .
C104 C103 C102 C101 -174.3(5) . . . .
C104 C105 C106 C107 1.8(8) . . . .
C98 C97 N7 Fe2 170.7(3) . . . .
C98 C97 N7 C127 -26.1(5) . . . .
C98 C111 C110 C109 -0.9(8) . . . .
C98 C99 C100 C101 -28.3(8) . . . .
C98 C99 C108 C109 3.7(7) . . . .
C107 C102 C101 C100 -149.7(5) . . . .
C111 C98 C99 C100 174.6(4) . . . .
C111 C98 C99 C108 -3.1(6) . . . .
C111 C110 C109 C108 1.4(8) . . . .
C71 C70 C75 C74 3.8(8) . . . .
C71 C70 C69 C68 -32.1(9) . . . .
C71 C65 N5 Fe2 22.8(5) . . . .
C71 C65 N5 C95 -176.2(3) . . . .
C99 C98 C111 C110 1.8(7) . . . .
C99 C108 C109 C110 -2.9(8) . . . .
C73 C74 C75 C70 2.4(8) . . . .
C70 C71 C72 C73 5.0(6) . . . .
C70 C71 C65 C66 77.3(4) . . . .
C70 C71 C65 N5 -154.9(3) . . . .
C70 C69 C68 C67 0.4(10) . . . .
C101 C102 C107 C106 176.2(5) . . . .
C74 C73 C72 C71 1.4(7) . . . .
C100 C99 C108 C109 -174.1(5) . . . .
C108 C99 C100 C101 149.4(5) . . . .
C75 C70 C69 C68 145.1(6) . . . .
C113 C114 C123 C124 2.7(6) . . . .
C113 C114 C115 C116 -31.5(6) . . . .
C113 C126 C125 C124 1.4(7) . . . .
C113 C112 N8 Fe2 159.2(2) . . . .
C113 C112 N8 C128 -35.3(4) . . . .
C114 C113 C126 C125 0.9(6) . . . .
C114 C113 C112 C118 65.9(4) . . . .
C114 C113 C112 N8 -59.8(4) . . . .
C114 C123 C124 C125 -0.5(7) . . . .
C123 C114 C115 C116 146.0(4) . . . .
C123 C124 C125 C126 -1.7(8) . . . .
C126 C113 C114 C123 -2.9(5) . . . .
C126 C113 C114 C115 174.6(4) . . . .
C126 C113 C112 C118 -116.0(4) . . . .
C126 C113 C112 N8 118.3(4) . . . .
C116 C117 C118 C119 -174.7(3) . . . .
C116 C117 C118 C112 5.6(5) . . . .
C116 C117 C122 C121 175.6(3) . . . .
C66 C76 C77 C78 0.8(7) . . . .
C66 C67 C79 C78 -1.9(7) . . . .
C66 C67 C68 C69 32.9(9) . . . .
C66 C65 N5 Fe2 146.1(3) . . . .
C66 C65 N5 C95 -52.9(5) . . . .
C76 C66 C67 C79 2.3(6) . . . .
C76 C66 C67 C68 -171.7(5) . . . .
C76 C66 C65 C71 104.2(5) . . . .
C76 C66 C65 N5 -21.7(6) . . . .
C76 C77 C78 C79 -0.3(8) . . . .
C115 C114 C123 C124 -174.9(4) . . . .
C115 C116 C117 C118 32.0(6) . . . .
C115 C116 C117 C122 -146.4(4) . . . .
C67 C66 C76 C77 -1.8(6) . . . .
C67 C66 C65 C71 -76.1(5) . . . .
C67 C66 C65 N5 158.0(4) . . . .
C67 C79 C78 C77 0.9(8) . . . .
C79 C67 C68 C69 -141.3(6) . . . .
C69 C70 C75 C74 -173.6(5) . . . .
C68 C67 C79 C78 172.5(5) . . . .
C39 C38 C43 C42 3.1(5) . . . .
C39 C38 C37 C36 -29.9(6) . . . .
C39 C33 C34 C35 -65.0(4) . . . .
C39 C33 C34 C47 116.4(3) . . . .
C39 C33 N3 Fe1 139.5(2) . . . .
C39 C33 N3 C63 -55.1(4) . . . .
C55 C54 C53 C58 -2.8(5) . . . .
C55 C54 C53 C52 176.9(3) . . . .
C55 C54 C48 C49 -122.8(3) . . . .
C55 C54 C48 N4 110.2(3) . . . .
C38 C39 C40 C41 -0.7(5) . . . .
C38 C39 C33 C34 62.7(4) . . . .
C38 C39 C33 N3 -62.7(4) . . . .
C38 C43 C42 C41 -2.2(6) . . . .
C40 C39 C38 C43 -1.5(5) . . . .
C40 C39 C38 C37 176.6(3) . . . .
C40 C39 C33 C34 -119.8(3) . . . .
C40 C39 C33 N3 114.7(3) . . . .
C40 C41 C42 C43 -0.1(5) . . . .
C58 C57 C56 C55 -1.5(6) . . . .
C58 C53 C52 C51 149.6(4) . . . .
C72 C71 C70 C75 -7.5(6) . . . .
C72 C71 C70 C69 169.7(4) . . . .
C72 C71 C65 C66 -104.1(4) . . . .
C72 C71 C65 N5 23.7(5) . . . .
C72 C73 C74 C75 -5.1(8) . . . .
C43 C38 C37 C36 148.2(4) . . . .
C42 C41 C40 C39 1.6(5) . . . .
C65 C71 C70 C75 171.1(4) . . . .
C65 C71 C70 C69 -11.6(6) . . . .
C65 C71 C72 C73 -173.5(4) . . . .
C65 C66 C76 C77 177.9(4) . . . .
C65 C66 C67 C79 -177.4(4) . . . .
C65 C66 C67 C68 8.6(6) . . . .
C57 C58 C53 C54 2.4(5) . . . .
C57 C58 C53 C52 -177.3(3) . . . .
C56 C55 C54 C53 1.2(5) . . . .
C56 C55 C54 C48 -175.1(3) . . . .
C54 C55 C56 C57 1.0(5) . . . .
C54 C53 C52 C51 -30.1(6) . . . .
C54 C48 N4 Fe1 173.9(2) . . . .
C54 C48 N4 C64 -22.5(4) . . . .
C53 C58 C57 C56 -0.2(6) . . . .
C53 C54 C48 C49 61.0(4) . . . .
C53 C54 C48 N4 -66.1(4) . . . .
C117 C116 C115 C114 0.3(6) . . . .
C117 C118 C119 C120 -1.6(5) . . . .
C117 C118 C112 C113 -64.7(4) . . . .
C117 C118 C112 N8 63.2(4) . . . .
C117 C122 C121 C120 -0.1(6) . . . .
C118 C117 C122 C121 -2.9(5) . . . .
C118 C119 C120 C121 -1.5(6) . . . .
C118 C112 N8 Fe2 33.2(4) . . . .
C118 C112 N8 C128 -161.3(3) . . . .
C122 C117 C118 C119 3.7(5) . . . .
C122 C117 C118 C112 -176.0(3) . . . .
C122 C121 C120 C119 2.3(6) . . . .
C119 C118 C112 C113 115.6(4) . . . .
C119 C118 C112 N8 -116.5(3) . . . .
C112 C113 C114 C123 175.2(3) . . . .
C112 C113 C114 C115 -7.3(5) . . . .
C112 C113 C126 C125 -177.2(4) . . . .
C112 C118 C119 C120 178.1(3) . . . .
C86 C85 C90 C89 -2.9(5) . . . .
C86 C85 C84 C83 32.2(5) . . . .
C86 C87 C88 C89 -0.3(5) . . . .
C86 C80 C81 C82 76.5(4) . . . .
C86 C80 C81 C94 -105.7(4) . . . .
C86 C80 N6 Fe2 134.1(3) . . . .
C86 C80 N6 C96 -62.0(4) . . . .
C85 C86 C87 C88 -2.4(5) . . . .
C85 C86 C80 C81 -70.9(4) . . . .
C85 C86 C80 N6 160.4(3) . . . .
C85 C90 C89 C88 0.3(6) . . . .
C87 C86 C85 C90 3.9(4) . . . .
C87 C86 C85 C84 -176.4(3) . . . .
C87 C86 C80 C81 111.3(3) . . . .
C87 C86 C80 N6 -17.3(4) . . . .
C87 C88 C89 C90 1.3(6) . . . .
C90 C85 C84 C83 -148.1(4) . . . .
C127 C128 N8 Fe2 -4.2(4) . . . .
C127 C128 N8 C112 -172.6(3) . . . .
C128 C127 N7 Fe2 -2.8(4) . . . .
C128 C127 N7 C97 -168.6(3) . . . .
C96 C95 N5 Fe2 -1.2(5) . . . .
C96 C95 N5 C65 -167.1(4) . . . .
C95 C96 N6 Fe2 -8.1(5) . . . .
C95 C96 N6 C80 -176.6(3) . . . .
C83 C82 C81 C80 -13.6(5) . . . .
C83 C82 C81 C94 168.6(3) . . . .
C91 C92 C93 C94 -4.2(6) . . . .
C91 C82 C81 C80 169.4(3) . . . .
C91 C82 C81 C94 -8.5(5) . . . .
C92 C91 C82 C83 -171.8(4) . . . .
C92 C91 C82 C81 5.3(6) . . . .
C84 C85 C90 C89 177.3(3) . . . .
C84 C83 C82 C91 145.8(4) . . . .
C84 C83 C82 C81 -31.3(6) . . . .
C80 C86 C85 C90 -173.9(3) . . . .
C80 C86 C85 C84 5.8(4) . . . .
C80 C86 C87 C88 175.4(3) . . . .
C82 C83 C84 C85 2.5(6) . . . .
C82 C91 C92 C93 1.0(6) . . . .
C93 C94 C81 C80 -172.2(3) . . . .
C93 C94 C81 C82 5.5(5) . . . .
C81 C80 N6 Fe2 8.4(5) . . . .
C81 C80 N6 C96 172.3(3) . . . .
C81 C94 C93 C92 0.9(6) . . . .
C17 C18 C27 C28 -4.7(5) . . . .
C17 C18 C19 C20 34.3(5) . . . .
C17 C16 N2 Fe1 137.2(3) . . . .
C17 C16 N2 C32 -57.3(4) . . . .
C62 C49 C48 C54 122.3(3) . . . .
C62 C49 C48 N4 -108.1(3) . . . .
C50 C49 C48 C54 -59.7(4) . . . .
C50 C49 C48 N4 69.9(3) . . . .
C50 C51 C52 C53 1.6(6) . . . .
C28 C29 C30 C17 -1.3(5) . . . .
C59 C50 C49 C62 2.2(4) . . . .
C59 C50 C49 C48 -175.8(3) . . . .
C59 C50 C51 C52 -150.0(4) . . . .
C59 C60 C61 C62 0.0(5) . . . .
C29 C28 C27 C18 0.8(5) . . . .
C30 C17 C18 C27 5.5(5) . . . .
C30 C17 C18 C19 -173.9(3) . . . .
C30 C17 C16 C22 106.9(3) . . . .
C30 C17 C16 N2 -22.1(4) . . . .
C18 C17 C30 C29 -2.6(5) . . . .
C18 C17 C16 C22 -74.5(3) . . . .
C18 C17 C16 N2 156.4(3) . . . .
C49 C62 C61 C60 0.5(5) . . . .
C49 C50 C59 C60 -1.7(5) . . . .
C49 C50 C51 C52 29.1(5) . . . .
C49 C48 N4 Fe1 45.2(3) . . . .
C49 C48 N4 C64 -151.1(3) . . . .
C27 C28 C29 C30 2.3(5) . . . .
C27 C18 C19 C20 -145.1(4) . . . .
C48 C54 C53 C58 173.4(3) . . . .
C48 C54 C53 C52 -7.0(5) . . . .
C31 C32 N2 Fe1 -8.3(4) . . . .
C31 C32 N2 C16 -177.9(3) . . . .
C32 C31 N1 Fe1 -0.9(4) . . . .
C32 C31 N1 C1 -164.3(3) . . . .
C64 C63 N3 Fe1 -0.7(4) . . . .
C64 C63 N3 C33 -169.2(3) . . . .
C33 C39 C38 C43 175.9(3) . . . .
C33 C39 C38 C37 -6.0(5) . . . .
C33 C39 C40 C41 -178.3(3) . . . .
C63 C64 N4 Fe1 -5.9(4) . . . .
C63 C64 N4 C48 -172.3(3) . . . .
C22 C16 N2 Fe1 11.3(4) . . . .
C22 C16 N2 C32 176.7(3) . . . .
C22 C23 C24 C25 0.1(5) . . . .
C16 C17 C30 C29 175.9(3) . . . .
C16 C17 C18 C27 -173.0(3) . . . .
C16 C17 C18 C19 7.6(5) . . . .
C16 C22 C23 C24 -175.9(3) . . . .
C16 C22 C21 C20 -7.0(5) . . . .
C16 C22 C21 C26 174.1(3) . . . .
C23 C22 C16 C17 -106.3(3) . . . .
C23 C22 C16 N2 22.7(4) . . . .
C23 C22 C21 C20 172.9(3) . . . .
C23 C22 C21 C26 -6.0(5) . . . .
C23 C24 C25 C26 -2.4(6) . . . .
C21 C22 C16 C17 73.6(3) . . . .
C21 C22 C16 N2 -157.5(3) . . . .
C21 C22 C23 C24 4.2(5) . . . .
C21 C20 C19 C18 0.6(6) . . . .
C21 C26 C25 C24 0.5(6) . . . .
C19 C18 C27 C28 174.7(3) . . . .
C19 C20 C21 C22 -35.6(5) . . . .
C19 C20 C21 C26 143.2(4) . . . .
C6 C7 C8 C9 2.4(5) . . . .
C6 C7 C1 C2 76.8(4) . . . .
C6 C7 C1 N1 -154.6(3) . . . .
C6 C11 C10 C9 -0.3(6) . . . .
C6 C5 C4 C3 1.7(7) . . . .
C7 C6 C11 C10 4.6(5) . . . .
C7 C6 C5 C4 -34.8(6) . . . .
C7 C8 C9 C10 1.8(5) . . . .
C7 C1 C2 C15 107.1(4) . . . .
C7 C1 C2 C3 -76.8(4) . . . .
C7 C1 N1 Fe1 23.7(4) . . . .
C7 C1 N1 C31 -178.6(3) . . . .
C8 C7 C1 C2 -104.4(4) . . . .
C8 C7 C1 N1 24.2(5) . . . .
C8 C9 C10 C11 -2.9(5) . . . .
C11 C6 C7 C8 -5.6(5) . . . .
C11 C6 C7 C1 173.3(3) . . . .
C11 C6 C5 C4 143.2(4) . . . .
C1 C7 C8 C9 -176.4(3) . . . .
C1 C2 C15 C14 175.5(3) . . . .
C1 C2 C3 C4 9.7(5) . . . .
C1 C2 C3 C12 -174.8(3) . . . .
C2 C1 N1 Fe1 148.5(3) . . . .
C2 C1 N1 C31 -53.8(4) . . . .
C2 C15 C14 C13 -0.9(6) . . . .
C2 C3 C12 C13 -1.3(6) . . . .
C15 C2 C3 C4 -174.0(4) . . . .
C15 C2 C3 C12 1.5(5) . . . .
C5 C6 C7 C8 172.4(3) . . . .
C5 C6 C7 C1 -8.7(5) . . . .
C5 C6 C11 C10 -173.5(4) . . . .
C5 C4 C3 C2 31.9(6) . . . .
C5 C4 C3 C12 -143.6(4) . . . .
C4 C3 C12 C13 174.4(4) . . . .
C3 C2 C15 C14 -0.4(6) . . . .
C12 C13 C14 C15 1.1(7) . . . .
C14 C13 C12 C3 0.1(7) . . . .
C35 C44 C45 C46 -0.8(5) . . . .
C35 C36 C37 C38 0.0(6) . . . .
C47 C46 C45 C44 3.3(5) . . . .
C34 C33 N3 Fe1 13.0(4) . . . .
C34 C33 N3 C63 178.4(3) . . . .
C34 C35 C44 C45 -4.0(5) . . . .
C34 C35 C36 C37 27.9(6) . . . .
C34 C47 C46 C45 -0.9(5) . . . .
C46 C47 C34 C33 174.6(3) . . . .
C46 C47 C34 C35 -4.0(5) . . . .
C44 C35 C34 C33 -172.3(3) . . . .
C44 C35 C34 C47 6.3(5) . . . .
C44 C35 C36 C37 -149.7(4) . . . .
C36 C35 C34 C33 10.1(5) . . . .
C36 C35 C34 C47 -171.3(3) . . . .
C36 C35 C44 C45 173.8(3) . . . .
C37 C38 C43 C42 -175.2(3) . . . .
N4 C64 C63 N3 4.6(5) . . . .
N1 C31 C32 N2 6.6(5) . . . .
N1 C1 C2 C15 -20.5(5) . . . .
N1 C1 C2 C3 155.6(3) . . . .
N3 C33 C34 C35 62.1(4) . . . .
N3 C33 C34 C47 -116.5(3) . . . .
N7 C97 C98 C111 116.3(4) . . . .
N7 C97 C98 C99 -61.6(5) . . . .
N7 C127 C128 N8 4.9(5) . . . .
N6 C96 C95 N5 6.6(6) . . . .
N6 C80 C81 C82 -155.5(3) . . . .
N6 C80 C81 C94 22.3(4) . . . .
C25 C26 C21 C22 3.7(5) . . . .
C25 C26 C21 C20 -175.2(3) . . . .
C61 C62 C49 C50 -1.7(5) . . . .
C61 C62 C49 C48 176.4(3) . . . .
C61 C60 C59 C50 0.6(5) . . . .
C51 C50 C59 C60 177.4(3) . . . .
C51 C50 C49 C62 -176.9(3) . . . .
C51 C50 C49 C48 5.1(5) . . . .
C134 C135 C136 O2 30.6(9) . . . .
C135 C134 C133 O2 41.4(9) . . . .
C136 O2 C133 C134 -19.4(9) . . . .
C133 O2 C136 C135 -8.0(8) . . . .
C133 C134 C135 C136 -41.3(9) . . . .
C129 C130 C131 C132 -21(4) . . . .
C130 C129 O1 C132 -22.1(13) . . . .
C130 C131 C132 O1 9(4) . . . .
C131 C132 O1 C129 10(3) . . . .
O1 C129 C130 C131 25(3) . . . .
C139 C140 C141 C142 -39(4) . . . .
C140 C139 C138 C137 -170.4(14) . . . .
C138 C139 C140 C141 172(2) . . . .
