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#$Date: 2021-02-04 02:49:14 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135595.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_4135595
loop_
_publ_author_name
'Keilwerth, Martin'
'Grunwald, Liam'
'Mao, Weiqing'
'Heinemann, Frank W.'
'Sutter, Jörg'
'Bill, Eckhard'
'Meyer, Karsten'
_publ_section_title
;
 Ligand Tailoring Toward an Air-Stable Iron(V) Nitrido Complex.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1458
_journal_page_last               1465
_journal_paper_doi               10.1021/jacs.0c11141
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C39 H45 Fe N8, F6 P, 0.93(C6 H6)'
_chemical_formula_sum            'C44.56 H50.56 F6 Fe N8 P'
_chemical_formula_weight         899.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.670(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   46.429(2)
_cell_length_b                   16.3087(7)
_cell_length_c                   23.2775(13)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.40
_cell_volume                     17589.5(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            194053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.753
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.9218.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       platelet
_exptl_crystal_F_000             7503
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         17984
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0549P)²+67.5152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11968
_reflns_number_total             17984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11141_si_002.cif
_cod_data_source_block           wm2008
_cod_database_code               4135595
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.924
_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. Uiso/Uaniso restraints and constraints
F31 \\sim F32 \\sim F33 \\sim F31A \\sim F32A \\sim F33A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C201 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C211 \\sim
C212 \\sim C213: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Same fragment restrains
{C201, C202, C203} sigma for 1-2: 0.02, 1-3: 0.04
as
{C211, C212, C213}
4. Others
 Sof(F31A)=Sof(F32A)=Sof(F33A)=1-FVAR(1)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(1)
 Sof(C211)=Sof(H211)=Sof(C212)=Sof(H212)=Sof(C213)=Sof(H213)=1-FVAR(2)
 Sof(C201)=Sof(H201)=Sof(C202)=Sof(H202)=Sof(C203)=Sof(H203)=Sof(C204)=
 Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=Sof(H206)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B), C40(H40A,H40B), C44(H44A,H44B),
 C48(H48A,H48B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C17(H17),
 C24(H24), C26(H26), C33(H33), C35(H35), C42(H42), C43(H43), C46(H46), C47(H47),
  C50(H50), C51(H51), C54(H54), C56(H56), C63(H63), C65(H65), C72(H72),
 C74(H74), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C201(H201), C202(H202), C203(H203), C204(H204), C205(H205),
 C206(H206), C211(H211), C212(H212), C213(H213)
5.c Fitted hexagon refined as free rotating group:
 C201(C202,C203,C204,C205,C206)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
;
_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'
'-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 0.44401(2) 0.25635(3) 0.52716(2) 0.01641(12) Uani 1 1 d . . . . .
N1 N 0.47157(6) 0.24843(18) 0.61892(12) 0.0191(6) Uani 1 1 d . . . . .
N2 N 0.43385(6) 0.15566(18) 0.62543(12) 0.0203(7) Uani 1 1 d . . . . .
N3 N 0.41471(6) 0.09193(18) 0.55246(13) 0.0222(7) Uani 1 1 d . . . . .
N4 N 0.50360(6) 0.20979(18) 0.55110(12) 0.0192(6) Uani 1 1 d . . . . .
N5 N 0.49916(6) 0.24601(19) 0.46308(12) 0.0216(6) Uani 1 1 d . . . . .
N6 N 0.45850(6) 0.38575(18) 0.60896(12) 0.0196(6) Uani 1 1 d . . . . .
N7 N 0.42215(6) 0.42728(18) 0.55658(12) 0.0195(6) Uani 1 1 d . . . . .
N8 N 0.42616(6) 0.26152(18) 0.46990(12) 0.0209(6) Uani 1 1 d . . . . .
C1 C 0.45049(8) 0.2174(2) 0.65781(15) 0.0208(8) Uani 1 1 d . . . . .
H1A H 0.460401 0.193012 0.692661 0.025 Uiso 1 1 calc R . . . .
H1B H 0.437790 0.262214 0.669725 0.025 Uiso 1 1 calc R . . . .
C2 C 0.42927(8) 0.1624(2) 0.56682(15) 0.0197(8) Uani 1 1 d . . . . .
C3 C 0.42257(8) 0.0845(2) 0.64615(17) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.423179 0.067437 0.685236 0.033 Uiso 1 1 calc R . . . .
C4 C 0.41062(9) 0.0438(2) 0.60103(16) 0.0279(9) Uani 1 1 d . . . . .
H4 H 0.401154 -0.007813 0.601717 0.034 Uiso 1 1 calc R . . . .
C5 C 0.49514(8) 0.1918(2) 0.60921(14) 0.0199(8) Uani 1 1 d . . . . .
H5A H 0.488604 0.134285 0.612035 0.024 Uiso 1 1 calc R . . . .
H5B H 0.511526 0.200872 0.637856 0.024 Uiso 1 1 calc R . . . .
C6 C 0.48379(8) 0.2384(2) 0.51075(15) 0.0194(7) Uani 1 1 d . . . . .
C7 C 0.53038(8) 0.1991(2) 0.52939(16) 0.0247(8) Uani 1 1 d . . . . .
H7 H 0.547423 0.179498 0.549651 0.030 Uiso 1 1 calc R . . . .
C8 C 0.52749(8) 0.2215(2) 0.47480(16) 0.0254(8) Uani 1 1 d . . . . .
H8 H 0.542227 0.220968 0.448301 0.030 Uiso 1 1 calc R . . . .
C9 C 0.48121(8) 0.3317(2) 0.63295(16) 0.0231(8) Uani 1 1 d . . . . .
H9A H 0.483945 0.338949 0.675173 0.028 Uiso 1 1 calc R . . . .
H9B H 0.499703 0.343474 0.615663 0.028 Uiso 1 1 calc R . . . .
C10 C 0.43988(7) 0.3617(2) 0.56487(14) 0.0176(7) Uani 1 1 d . . . . .
C11 C 0.45263(8) 0.4640(2) 0.62778(16) 0.0254(9) Uani 1 1 d . . . . .
H11 H 0.462761 0.493103 0.658126 0.030 Uiso 1 1 calc R . . . .
C12 C 0.42998(8) 0.4906(2) 0.59502(16) 0.0237(8) Uani 1 1 d . . . . .
H12 H 0.420886 0.542626 0.597300 0.028 Uiso 1 1 calc R . . . .
C13 C 0.40824(8) 0.0600(2) 0.49555(16) 0.0240(8) Uani 1 1 d . . . . .
C14 C 0.37963(9) 0.0583(2) 0.47364(16) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.37360(9) 0.0177(2) 0.42150(18) 0.0323(10) Uani 1 1 d . . . . .
H15 H 0.354134 0.014531 0.406403 0.039 Uiso 1 1 calc R . . . .
C16 C 0.39485(10) -0.0183(2) 0.39093(17) 0.0329(10) Uani 1 1 d . . . . .
C17 C 0.42314(10) -0.0137(2) 0.41374(18) 0.0337(10) Uani 1 1 d . . . . .
H17 H 0.437992 -0.037159 0.392794 0.040 Uiso 1 1 calc R . . . .
C18 C 0.43055(9) 0.0242(2) 0.46654(17) 0.0269(9) Uani 1 1 d . . . . .
C19 C 0.35609(9) 0.0977(3) 0.50531(18) 0.0349(10) Uani 1 1 d . . . . .
H19A H 0.353985 0.068637 0.541667 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.337879 0.094922 0.481647 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.361026 0.155145 0.513298 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.38792(11) -0.0622(3) 0.33483(19) 0.0446(12) Uani 1 1 d . . . . .
H20A H 0.369337 -0.090343 0.336252 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.403075 -0.102376 0.328486 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.386840 -0.022326 0.303245 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.46094(9) 0.0226(3) 0.49217(18) 0.0319(9) Uani 1 1 d . . . . .
H21A H 0.468052 0.078871 0.497198 0.048 Uiso 1 1 calc GR . . . .
H21B H 0.473172 -0.007203 0.466452 0.048 Uiso 1 1 calc GR . . . .
H21C H 0.461501 -0.004946 0.529649 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.48892(8) 0.2843(2) 0.41005(15) 0.0199(8) Uani 1 1 d . . . . .
C23 C 0.48279(8) 0.2351(2) 0.36182(16) 0.0240(8) Uani 1 1 d . . . . .
C24 C 0.47443(8) 0.2754(2) 0.31071(16) 0.0270(9) Uani 1 1 d . . . . .
H24 H 0.470439 0.243648 0.276918 0.032 Uiso 1 1 calc R . . . .
C25 C 0.47172(8) 0.3592(3) 0.30715(16) 0.0261(9) Uani 1 1 d . . . . .
C26 C 0.47765(8) 0.4055(2) 0.35629(16) 0.0255(8) Uani 1 1 d . . . . .
H26 H 0.475334 0.463365 0.354560 0.031 Uiso 1 1 calc R . . . .
C27 C 0.48693(8) 0.3690(2) 0.40800(16) 0.0232(8) Uani 1 1 d . . . . .
C28 C 0.48505(10) 0.1440(2) 0.36640(17) 0.0356(10) Uani 1 1 d . . . . .
H28A H 0.470233 0.123434 0.390865 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.504198 0.129098 0.383370 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.482207 0.119651 0.327962 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.46202(9) 0.4026(3) 0.25197(17) 0.0345(10) Uani 1 1 d . . . . .
H29A H 0.468977 0.372487 0.219151 0.052 Uiso 1 1 calc GR . . . .
H29B H 0.469902 0.458338 0.252515 0.052 Uiso 1 1 calc GR . . . .
H29C H 0.440894 0.405073 0.248440 0.052 Uiso 1 1 calc GR . . . .
C30 C 0.49467(9) 0.4208(2) 0.46027(16) 0.0284(9) Uani 1 1 d . . . . .
H30A H 0.480412 0.412167 0.488946 0.043 Uiso 1 1 calc GR . . . .
H30B H 0.494807 0.478731 0.449184 0.043 Uiso 1 1 calc GR . . . .
H30C H 0.513848 0.405106 0.476702 0.043 Uiso 1 1 calc GR . . . .
C31 C 0.39510(8) 0.4287(2) 0.52295(15) 0.0198(8) Uani 1 1 d . . . . .
C32 C 0.39223(8) 0.4777(2) 0.47390(16) 0.0232(8) Uani 1 1 d . . . . .
C33 C 0.36488(8) 0.4829(2) 0.44592(16) 0.0276(9) Uani 1 1 d . . . . .
H33 H 0.362281 0.515980 0.412391 0.033 Uiso 1 1 calc R . . . .
C34 C 0.34131(8) 0.4414(2) 0.46533(17) 0.0280(9) Uani 1 1 d . . . . .
C35 C 0.34517(8) 0.3939(2) 0.51427(17) 0.0277(9) Uani 1 1 d . . . . .
H35 H 0.329143 0.365017 0.527676 0.033 Uiso 1 1 calc R . . . .
C36 C 0.37173(8) 0.3871(2) 0.54431(16) 0.0230(8) Uani 1 1 d . . . . .
C37 C 0.41780(9) 0.5227(3) 0.45205(17) 0.0306(9) Uani 1 1 d . . . . .
H37A H 0.431706 0.482972 0.438683 0.046 Uiso 1 1 calc GR . . . .
H37B H 0.427020 0.555777 0.483225 0.046 Uiso 1 1 calc GR . . . .
H37C H 0.411242 0.558660 0.420087 0.046 Uiso 1 1 calc GR . . . .
C38 C 0.31192(9) 0.4477(3) 0.43450(19) 0.0401(11) Uani 1 1 d . . . . .
H38A H 0.311828 0.492501 0.406452 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.297484 0.458567 0.462467 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.307287 0.396004 0.414479 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.37510(9) 0.3387(3) 0.59986(18) 0.0321(9) Uani 1 1 d . . . . .
H39A H 0.386302 0.288876 0.593674 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.356008 0.323614 0.612125 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.385187 0.372236 0.629735 0.048 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.64907(2) 0.73957(3) 0.75381(2) 0.02169(13) Uani 1 1 d . . . . .
N9 N 0.62074(7) 0.73434(19) 0.66248(13) 0.0246(7) Uani 1 1 d . . . . .
N10 N 0.59967(7) 0.83632(19) 0.71558(13) 0.0230(7) Uani 1 1 d . . . . .
N11 N 0.60378(7) 0.84413(19) 0.80769(13) 0.0231(7) Uani 1 1 d . . . . .
N12 N 0.61668(7) 0.60420(19) 0.70270(14) 0.0259(7) Uani 1 1 d . . . . .
N13 N 0.64683(7) 0.55453(19) 0.76726(14) 0.0273(7) Uani 1 1 d . . . . .
N14 N 0.66793(7) 0.7648(2) 0.63955(14) 0.0301(8) Uani 1 1 d . . . . .
N15 N 0.69981(7) 0.8187(2) 0.69858(15) 0.0322(8) Uani 1 1 d . . . . .
N16 N 0.66654(7) 0.74138(19) 0.81029(15) 0.0296(8) Uani 1 1 d . . . . .
C40 C 0.60616(9) 0.8135(2) 0.65737(16) 0.0272(9) Uani 1 1 d . . . . .
H40A H 0.618823 0.854878 0.640806 0.033 Uiso 1 1 calc R . . . .
H40B H 0.588183 0.808903 0.632297 0.033 Uiso 1 1 calc R . . . .
C41 C 0.61630(8) 0.8094(2) 0.76191(16) 0.0220(8) Uani 1 1 d . . . . .
C42 C 0.57758(8) 0.8870(2) 0.73130(17) 0.0273(9) Uani 1 1 d . . . . .
H42 H 0.563585 0.913603 0.706201 0.033 Uiso 1 1 calc R . . . .
C43 C 0.57985(8) 0.8912(2) 0.78906(17) 0.0272(9) Uani 1 1 d . . . . .
H43 H 0.567509 0.920649 0.812739 0.033 Uiso 1 1 calc R . . . .
C44 C 0.60130(8) 0.6642(2) 0.66749(18) 0.0281(9) Uani 1 1 d . . . . .
H44A H 0.583527 0.681398 0.685552 0.034 Uiso 1 1 calc R . . . .
H44B H 0.595813 0.641228 0.628983 0.034 Uiso 1 1 calc R . . . .
C45 C 0.63822(8) 0.6263(2) 0.74176(16) 0.0251(8) Uani 1 1 d . . . . .
C46 C 0.61152(9) 0.5209(2) 0.70436(19) 0.0325(10) Uani 1 1 d . . . . .
H46 H 0.597380 0.491581 0.681291 0.039 Uiso 1 1 calc R . . . .
C47 C 0.63011(9) 0.4893(2) 0.74442(19) 0.0343(10) Uani 1 1 d . . . . .
H47 H 0.631718 0.433300 0.755386 0.041 Uiso 1 1 calc R . . . .
C48 C 0.64198(9) 0.7214(3) 0.61922(17) 0.0290(9) Uani 1 1 d . . . . .
H48A H 0.646049 0.662200 0.615002 0.035 Uiso 1 1 calc R . . . .
H48B H 0.634598 0.743184 0.581395 0.035 Uiso 1 1 calc R . . . .
C49 C 0.67401(8) 0.7791(2) 0.69663(17) 0.0252(8) Uani 1 1 d . . . . .
C50 C 0.69006(9) 0.7923(3) 0.6069(2) 0.0373(11) Uani 1 1 d . . . . .
H50 H 0.690837 0.788110 0.566303 0.045 Uiso 1 1 calc R . . . .
C51 C 0.70999(10) 0.8258(3) 0.6436(2) 0.0399(11) Uani 1 1 d . . . . .
H51 H 0.727710 0.849874 0.634103 0.048 Uiso 1 1 calc R . . . .
C52 C 0.61079(8) 0.8250(2) 0.86733(16) 0.0262(9) Uani 1 1 d . . . . .
C53 C 0.63288(9) 0.8664(2) 0.89745(17) 0.0290(9) Uani 1 1 d . . . . .
C54 C 0.63687(10) 0.8502(3) 0.95657(19) 0.0400(11) Uani 1 1 d . . . . .
H54 H 0.651539 0.878658 0.978783 0.048 Uiso 1 1 calc R . . . .
C55 C 0.61989(11) 0.7934(3) 0.98354(19) 0.0414(11) Uani 1 1 d . . . . .
C56 C 0.59915(10) 0.7511(3) 0.95066(18) 0.0369(10) Uani 1 1 d . . . . .
H56 H 0.588029 0.710641 0.968511 0.044 Uiso 1 1 calc R . . . .
C57 C 0.59400(9) 0.7659(2) 0.89206(18) 0.0318(9) Uani 1 1 d . . . . .
C58 C 0.65252(9) 0.9244(3) 0.86830(19) 0.0346(10) Uani 1 1 d . . . . .
H58A H 0.666573 0.892939 0.847629 0.052 Uiso 1 1 calc GR . . . .
H58B H 0.662730 0.959162 0.897293 0.052 Uiso 1 1 calc GR . . . .
H58C H 0.641054 0.958890 0.841001 0.052 Uiso 1 1 calc GR . . . .
C59 C 0.62328(14) 0.7797(4) 1.0479(2) 0.0658(17) Uani 1 1 d . . . . .
H59A H 0.642908 0.794548 1.062129 0.099 Uiso 1 1 calc GR . . . .
H59B H 0.619786 0.721764 1.056346 0.099 Uiso 1 1 calc GR . . . .
H59C H 0.609344 0.813742 1.066923 0.099 Uiso 1 1 calc GR . . . .
C60 C 0.57202(9) 0.7177(3) 0.85688(18) 0.0354(10) Uani 1 1 d . . . . .
H60A H 0.557741 0.755102 0.838384 0.053 Uiso 1 1 calc GR . . . .
H60B H 0.562356 0.679493 0.881822 0.053 Uiso 1 1 calc GR . . . .
H60C H 0.581527 0.686861 0.827316 0.053 Uiso 1 1 calc GR . . . .
C61 C 0.67170(9) 0.5430(2) 0.80613(17) 0.0271(9) Uani 1 1 d . . . . .
C62 C 0.66906(9) 0.5522(2) 0.86500(18) 0.0308(9) Uani 1 1 d . . . . .
C63 C 0.69299(10) 0.5373(3) 0.90138(18) 0.0340(10) Uani 1 1 d . . . . .
H63 H 0.691467 0.543350 0.941671 0.041 Uiso 1 1 calc R . . . .
C64 C 0.71915(10) 0.5140(3) 0.88149(19) 0.0361(10) Uani 1 1 d . . . . .
C65 C 0.72113(10) 0.5070(3) 0.82242(19) 0.0387(11) Uani 1 1 d . . . . .
H65 H 0.739039 0.492093 0.807837 0.046 Uiso 1 1 calc R . . . .
C66 C 0.69750(9) 0.5214(3) 0.78429(18) 0.0335(10) Uani 1 1 d . . . . .
C67 C 0.64109(10) 0.5807(3) 0.8887(2) 0.0442(12) Uani 1 1 d . . . . .
H67A H 0.641460 0.568541 0.929982 0.066 Uiso 1 1 calc GR . . . .
H67B H 0.624819 0.552099 0.868724 0.066 Uiso 1 1 calc GR . . . .
H67C H 0.638928 0.639944 0.882770 0.066 Uiso 1 1 calc GR . . . .
C68 C 0.74462(11) 0.4965(3) 0.9231(2) 0.0495(13) Uani 1 1 d . . . . .
H68A H 0.745533 0.537817 0.953746 0.074 Uiso 1 1 calc GR . . . .
H68B H 0.762416 0.498366 0.902674 0.074 Uiso 1 1 calc GR . . . .
H68C H 0.742463 0.441963 0.939971 0.074 Uiso 1 1 calc GR . . . .
C69 C 0.70055(11) 0.5161(3) 0.71999(19) 0.0476(13) Uani 1 1 d . . . . .
H69A H 0.685439 0.480262 0.702588 0.071 Uiso 1 1 calc GR . . . .
H69B H 0.719538 0.493498 0.712753 0.071 Uiso 1 1 calc GR . . . .
H69C H 0.698625 0.570941 0.703032 0.071 Uiso 1 1 calc GR . . . .
C70 C 0.71218(8) 0.8599(3) 0.7495(2) 0.0356(10) Uani 1 1 d . . . . .
C71 C 0.72906(10) 0.8153(3) 0.7894(2) 0.0490(13) Uani 1 1 d . . . . .
C72 C 0.73866(10) 0.8576(4) 0.8399(2) 0.0560(14) Uani 1 1 d . . . . .
H72 H 0.750252 0.829055 0.868432 0.067 Uiso 1 1 calc R . . . .
C73 C 0.73206(10) 0.9374(4) 0.8494(2) 0.0519(13) Uani 1 1 d . . . . .
C74 C 0.71592(9) 0.9797(3) 0.8075(2) 0.0462(12) Uani 1 1 d . . . . .
H74 H 0.711788 1.036037 0.813357 0.055 Uiso 1 1 calc R . . . .
C75 C 0.70552(9) 0.9415(3) 0.7568(2) 0.0369(10) Uani 1 1 d . . . . .
C76 C 0.73620(12) 0.7270(3) 0.7800(3) 0.0628(16) Uani 1 1 d . . . . .
H76A H 0.719385 0.693049 0.787113 0.094 Uiso 1 1 calc GR . . . .
H76B H 0.752463 0.711035 0.806593 0.094 Uiso 1 1 calc GR . . . .
H76C H 0.741435 0.719209 0.740285 0.094 Uiso 1 1 calc GR . . . .
C77 C 0.74091(12) 0.9788(4) 0.9062(3) 0.078(2) Uani 1 1 d . . . . .
H77A H 0.748076 1.034083 0.898781 0.117 Uiso 1 1 calc GR . . . .
H77B H 0.756179 0.946722 0.926651 0.117 Uiso 1 1 calc GR . . . .
H77C H 0.724197 0.982350 0.929699 0.117 Uiso 1 1 calc GR . . . .
C78 C 0.68646(11) 0.9872(3) 0.7137(2) 0.0492(13) Uani 1 1 d . . . . .
H78A H 0.695830 0.990640 0.677267 0.074 Uiso 1 1 calc GR . . . .
H78B H 0.683039 1.042605 0.728101 0.074 Uiso 1 1 calc GR . . . .
H78C H 0.668013 0.958325 0.707599 0.074 Uiso 1 1 calc GR . . . .
P1 P 0.56553(2) 0.31854(6) 0.69676(4) 0.0228(2) Uani 1 1 d . . . . .
F11 F 0.57367(5) 0.36366(15) 0.75601(10) 0.0401(6) Uani 1 1 d . . . . .
F12 F 0.57773(5) 0.23488(14) 0.72364(12) 0.0439(6) Uani 1 1 d . . . . .
F13 F 0.55726(6) 0.2737(2) 0.63736(11) 0.0623(9) Uani 1 1 d . . . . .
F14 F 0.55292(6) 0.40215(17) 0.67020(12) 0.0540(8) Uani 1 1 d . . . . .
F15 F 0.59639(5) 0.34074(14) 0.67465(10) 0.0333(5) Uani 1 1 d . . . . .
F16 F 0.53431(5) 0.29675(15) 0.71837(9) 0.0322(5) Uani 1 1 d . . . . .
P2 P 0.500000 0.03405(9) 0.750000 0.0252(3) Uani 1 2 d S T P . .
F21 F 0.48562(6) 0.03341(15) 0.68610(11) 0.0504(7) Uani 1 1 d . . . . .
F22 F 0.46909(6) 0.03331(18) 0.77517(14) 0.0594(8) Uani 1 1 d . . . . .
F23 F 0.500000 0.13173(18) 0.750000 0.0364(8) Uani 1 2 d S T P . .
F24 F 0.500000 -0.0637(2) 0.750000 0.0526(11) Uani 1 2 d S T P . .
P3 P 0.750000 0.750000 0.500000 0.0369(4) Uani 1 2 d S T P . .
F31 F 0.72172(11) 0.7000(4) 0.4859(4) 0.084(2) Uani 0.694(10) 1 d . U . A 1
F32 F 0.74878(13) 0.7227(6) 0.5648(2) 0.077(2) Uani 0.694(10) 1 d . U . A 1
F33 F 0.72958(14) 0.8272(4) 0.5082(3) 0.0559(17) Uani 0.694(10) 1 d . U . A 1
F31A F 0.7210(5) 0.7980(16) 0.4964(10) 0.108(6) Uani 0.306(10) 1 d . U . A 2
F32A F 0.7285(4) 0.6811(8) 0.5229(7) 0.074(4) Uani 0.306(10) 1 d . U . A 2
F33A F 0.7562(2) 0.7836(11) 0.5613(5) 0.064(4) Uani 0.306(10) 1 d . U . A 2
C101 C 0.69739(12) 0.2604(4) 0.8284(3) 0.0701(18) Uani 1 1 d . . . . .
H101 H 0.715182 0.283756 0.842633 0.084 Uiso 1 1 calc R . . . .
C102 C 0.68555(12) 0.1965(4) 0.8561(2) 0.0560(14) Uani 1 1 d . . . . .
H102 H 0.695314 0.174022 0.889616 0.067 Uiso 1 1 calc R . . . .
C103 C 0.65942(13) 0.1643(3) 0.8357(2) 0.0550(14) Uani 1 1 d . . . . .
H103 H 0.650957 0.120564 0.855637 0.066 Uiso 1 1 calc R . . . .
C104 C 0.64570(12) 0.1953(3) 0.7868(2) 0.0543(14) Uani 1 1 d . . . . .
H104 H 0.627806 0.172574 0.772632 0.065 Uiso 1 1 calc R . . . .
C105 C 0.65721(13) 0.2573(3) 0.7590(2) 0.0592(15) Uani 1 1 d . . . . .
H105 H 0.647485 0.278443 0.724997 0.071 Uiso 1 1 calc R . . . .
C106 C 0.68306(15) 0.2907(4) 0.7790(3) 0.0729(18) Uani 1 1 d . . . . .
H106 H 0.691142 0.334832 0.758885 0.087 Uiso 1 1 calc R . . . .
C201 C 0.69997(13) 0.7246(4) 0.0043(2) 0.078(2) Uani 0.706(5) 1 d D U . B 1
H201 H 0.701438 0.710804 -0.035076 0.094 Uiso 0.706(5) 1 calc R . . B 1
C202 C 0.68700(11) 0.6704(3) 0.0408(3) 0.065(2) Uani 0.706(5) 1 d DG U . B 1
H202 H 0.679588 0.619584 0.026394 0.078 Uiso 0.706(5) 1 calc R . . B 1
C203 C 0.68485(11) 0.6905(3) 0.0984(2) 0.064(2) Uani 0.706(5) 1 d DG U . B 1
H203 H 0.675984 0.653505 0.123346 0.077 Uiso 0.706(5) 1 calc R . . B 1
C204 C 0.69569(12) 0.7649(3) 0.1195(2) 0.070(2) Uani 0.706(5) 1 d G U . B 1
H204 H 0.694231 0.778646 0.158830 0.084 Uiso 0.706(5) 1 calc R . . B 1
C205 C 0.70867(12) 0.8191(3) 0.0830(3) 0.080(3) Uani 0.706(5) 1 d G U . B 1
H205 H 0.716081 0.869867 0.097361 0.096 Uiso 0.706(5) 1 calc R . . B 1
C206 C 0.71081(13) 0.7989(3) 0.0254(3) 0.089(3) Uani 0.706(5) 1 d G U . B 1
H206 H 0.719685 0.835947 0.000408 0.107 Uiso 0.706(5) 1 calc R . . B 1
C211 C 0.7221(5) 0.7529(16) -0.0197(13) 0.098(4) Uani 0.294(5) 1 d D U . B 2
H211 H 0.702898 0.758180 -0.035701 0.117 Uiso 0.294(5) 1 calc R . . B 2
C212 C 0.7421(6) 0.7183(17) -0.0524(12) 0.113(5) Uani 0.294(5) 1 d D U . B 2
H212 H 0.735756 0.692742 -0.087679 0.135 Uiso 0.294(5) 1 calc R . . B 2
C213 C 0.7715(6) 0.7191(19) -0.0360(15) 0.117(7) Uani 0.294(5) 1 d D U . B 2
H213 H 0.785914 0.702087 -0.060679 0.140 Uiso 0.294(5) 1 calc R . . B 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N8 Fe1 N1 178.99(13) . . ?
N8 Fe1 C2 105.74(15) . . ?
N8 Fe1 C6 107.95(15) . . ?
N8 Fe1 C10 106.36(15) . . ?
C2 Fe1 N1 73.76(12) . . ?
C2 Fe1 C10 115.86(14) . . ?
C6 Fe1 N1 73.06(12) . . ?
C6 Fe1 C2 110.22(15) . . ?
C6 Fe1 C10 110.26(14) . . ?
C10 Fe1 N1 73.19(12) . . ?
C1 N1 Fe1 103.1(2) . . ?
C5 N1 Fe1 104.8(2) . . ?
C5 N1 C1 114.5(3) . . ?
C9 N1 Fe1 106.5(2) . . ?
C9 N1 C1 113.0(3) . . ?
C9 N1 C5 113.6(3) . . ?
C2 N2 C1 120.3(3) . . ?
C2 N2 C3 112.2(3) . . ?
C3 N2 C1 127.3(3) . . ?
C2 N3 C4 111.4(3) . . ?
C2 N3 C13 127.0(3) . . ?
C4 N3 C13 120.7(3) . . ?
C6 N4 C5 120.0(3) . . ?
C6 N4 C7 112.1(3) . . ?
C7 N4 C5 127.9(3) . . ?
C6 N5 C8 110.7(3) . . ?
C6 N5 C22 125.2(3) . . ?
C8 N5 C22 123.5(3) . . ?
C10 N6 C9 121.7(3) . . ?
C10 N6 C11 112.2(3) . . ?
C11 N6 C9 126.1(3) . . ?
C10 N7 C12 111.2(3) . . ?
C10 N7 C31 126.3(3) . . ?
C12 N7 C31 121.2(3) . . ?
N1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
N2 C1 N1 105.9(3) . . ?
N2 C1 H1A 110.6 . . ?
N2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N2 C2 Fe1 120.0(2) . . ?
N3 C2 Fe1 137.3(3) . . ?
N3 C2 N2 102.7(3) . . ?
N2 C3 H3 126.5 . . ?
C4 C3 N2 107.0(3) . . ?
C4 C3 H3 126.5 . . ?
N3 C4 H4 126.7 . . ?
C3 C4 N3 106.6(3) . . ?
C3 C4 H4 126.7 . . ?
N1 C5 N4 105.4(3) . . ?
N1 C5 H5A 110.7 . . ?
N1 C5 H5B 110.7 . . ?
N4 C5 H5A 110.7 . . ?
N4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
N4 C6 Fe1 122.0(2) . . ?
N4 C6 N5 103.2(3) . . ?
N5 C6 Fe1 134.8(3) . . ?
N4 C7 H7 126.9 . . ?
C8 C7 N4 106.2(3) . . ?
C8 C7 H7 126.9 . . ?
N5 C8 H8 126.1 . . ?
C7 C8 N5 107.8(3) . . ?
C7 C8 H8 126.1 . . ?
N1 C9 H9A 110.6 . . ?
N1 C9 H9B 110.6 . . ?
N6 C9 N1 105.8(3) . . ?
N6 C9 H9A 110.6 . . ?
N6 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N6 C10 Fe1 121.3(2) . . ?
N7 C10 Fe1 135.2(3) . . ?
N7 C10 N6 103.4(3) . . ?
N6 C11 H11 126.8 . . ?
C12 C11 N6 106.5(3) . . ?
C12 C11 H11 126.8 . . ?
N7 C12 H12 126.6 . . ?
C11 C12 N7 106.8(3) . . ?
C11 C12 H12 126.6 . . ?
C14 C13 N3 118.9(3) . . ?
C14 C13 C18 122.2(4) . . ?
C18 C13 N3 118.6(3) . . ?
C13 C14 C15 117.5(4) . . ?
C13 C14 C19 121.3(3) . . ?
C15 C14 C19 121.2(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(4) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 118.0(4) . . ?
C15 C16 C20 121.9(4) . . ?
C17 C16 C20 120.1(4) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.3(4) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C21 121.5(3) . . ?
C17 C18 C13 117.4(4) . . ?
C17 C18 C21 121.0(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N5 118.8(3) . . ?
C27 C22 N5 118.7(3) . . ?
C27 C22 C23 122.4(3) . . ?
C22 C23 C28 120.3(3) . . ?
C24 C23 C22 116.6(4) . . ?
C24 C23 C28 123.0(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.7(4) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 C29 122.6(4) . . ?
C26 C25 C29 118.7(4) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 118.3(3) . . ?
C22 C27 C30 121.3(3) . . ?
C26 C27 C30 120.4(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N7 119.3(3) . . ?
C32 C31 C36 122.3(3) . . ?
C36 C31 N7 118.0(3) . . ?
C31 C32 C37 121.2(3) . . ?
C33 C32 C31 117.0(4) . . ?
C33 C32 C37 121.7(3) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(4) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C38 121.5(4) . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 C38 119.9(4) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C39 121.1(3) . . ?
C35 C36 C31 118.0(4) . . ?
C35 C36 C39 120.9(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N16 Fe2 N9 179.11(15) . . ?
N16 Fe2 C41 106.85(17) . . ?
N16 Fe2 C45 105.51(17) . . ?
N16 Fe2 C49 106.44(17) . . ?
C41 Fe2 N9 73.65(13) . . ?
C41 Fe2 C45 112.39(16) . . ?
C41 Fe2 C49 112.57(16) . . ?
C45 Fe2 N9 73.60(14) . . ?
C49 Fe2 N9 73.94(14) . . ?
C49 Fe2 C45 112.47(16) . . ?
C40 N9 Fe2 105.2(2) . . ?
C40 N9 C44 114.3(3) . . ?
C40 N9 C48 113.6(3) . . ?
C44 N9 Fe2 105.0(2) . . ?
C44 N9 C48 112.7(3) . . ?
C48 N9 Fe2 104.8(2) . . ?
C41 N10 C40 121.0(3) . . ?
C41 N10 C42 112.1(3) . . ?
C42 N10 C40 126.9(3) . . ?
C41 N11 C43 110.8(3) . . ?
C41 N11 C52 125.4(3) . . ?
C43 N11 C52 123.0(3) . . ?
C45 N12 C44 121.3(3) . . ?
C45 N12 C46 111.3(3) . . ?
C46 N12 C44 127.3(3) . . ?
C45 N13 C47 110.3(3) . . ?
C45 N13 C61 126.2(3) . . ?
C47 N13 C61 123.0(3) . . ?
C49 N14 C48 121.2(3) . . ?
C49 N14 C50 111.3(4) . . ?
C50 N14 C48 127.3(4) . . ?
C49 N15 C51 111.0(4) . . ?
C49 N15 C70 123.4(3) . . ?
C51 N15 C70 124.8(4) . . ?
N9 C40 H40A 110.6 . . ?
N9 C40 H40B 110.6 . . ?
N10 C40 N9 105.9(3) . . ?
N10 C40 H40A 110.6 . . ?
N10 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
N10 C41 Fe2 121.9(3) . . ?
N10 C41 N11 103.6(3) . . ?
N11 C41 Fe2 134.5(3) . . ?
N10 C42 H42 126.8 . . ?
C43 C42 N10 106.4(3) . . ?
C43 C42 H42 126.8 . . ?
N11 C43 H43 126.5 . . ?
C42 C43 N11 107.0(3) . . ?
C42 C43 H43 126.5 . . ?
N9 C44 H44A 110.3 . . ?
N9 C44 H44B 110.3 . . ?
N12 C44 N9 106.9(3) . . ?
N12 C44 H44A 110.3 . . ?
N12 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
N12 C45 Fe2 121.7(3) . . ?
N12 C45 N13 104.4(3) . . ?
N13 C45 Fe2 133.9(3) . . ?
N12 C46 H46 126.4 . . ?
C47 C46 N12 107.1(4) . . ?
C47 C46 H46 126.4 . . ?
N13 C47 H47 126.6 . . ?
C46 C47 N13 106.9(4) . . ?
C46 C47 H47 126.6 . . ?
N9 C48 H48A 110.4 . . ?
N9 C48 H48B 110.4 . . ?
N14 C48 N9 106.6(3) . . ?
N14 C48 H48A 110.4 . . ?
N14 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
N14 C49 Fe2 121.3(3) . . ?
N15 C49 Fe2 134.6(3) . . ?
N15 C49 N14 104.0(3) . . ?
N14 C50 H50 126.6 . . ?
C51 C50 N14 106.8(4) . . ?
C51 C50 H50 126.6 . . ?
N15 C51 H51 126.5 . . ?
C50 C51 N15 106.9(4) . . ?
C50 C51 H51 126.5 . . ?
C53 C52 N11 119.9(3) . . ?
C53 C52 C57 123.2(4) . . ?
C57 C52 N11 116.9(3) . . ?
C52 C53 C54 116.9(4) . . ?
C52 C53 C58 122.0(4) . . ?
C54 C53 C58 121.0(4) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.7(4) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C59 121.3(5) . . ?
C56 C55 C54 118.6(4) . . ?
C56 C55 C59 120.1(5) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.9(4) . . ?
C57 C56 H56 119.0 . . ?
C52 C57 C56 117.5(4) . . ?
C52 C57 C60 121.4(4) . . ?
C56 C57 C60 121.0(4) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N13 119.3(4) . . ?
C66 C61 N13 119.0(4) . . ?
C66 C61 C62 121.6(4) . . ?
C61 C62 C67 121.5(4) . . ?
C63 C62 C61 118.0(4) . . ?
C63 C62 C67 120.5(4) . . ?
C62 C63 H63 118.8 . . ?
C62 C63 C64 122.4(4) . . ?
C64 C63 H63 118.8 . . ?
C63 C64 C65 118.0(4) . . ?
C63 C64 C68 120.5(4) . . ?
C65 C64 C68 121.5(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.4(4) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 118.6(4) . . ?
C61 C66 C69 121.2(4) . . ?
C65 C66 C69 120.2(4) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N15 118.9(4) . . ?
C75 C70 N15 117.9(4) . . ?
C75 C70 C71 123.1(5) . . ?
C70 C71 C72 116.0(5) . . ?
C70 C71 C76 122.0(5) . . ?
C72 C71 C76 122.0(5) . . ?
C71 C72 H72 118.6 . . ?
C73 C72 C71 122.8(5) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 C74 118.9(5) . . ?
C72 C73 C77 121.2(5) . . ?
C74 C73 C77 119.9(5) . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.3(5) . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 117.8(5) . . ?
C70 C75 C78 121.8(4) . . ?
C74 C75 C78 120.3(4) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
F11 P1 F12 89.83(15) . . ?
F11 P1 F13 179.7(2) . . ?
F11 P1 F14 90.09(16) . . ?
F11 P1 F15 90.37(13) . . ?
F11 P1 F16 89.99(13) . . ?
F12 P1 F14 179.26(15) . . ?
F12 P1 F15 90.98(13) . . ?
F12 P1 F16 89.58(13) . . ?
F13 P1 F12 90.45(17) . . ?
F13 P1 F14 89.63(18) . . ?
F13 P1 F15 89.75(14) . . ?
F13 P1 F16 89.88(14) . . ?
F14 P1 F15 89.76(14) . . ?
F14 P1 F16 89.68(13) . . ?
F15 P1 F16 179.34(14) . . ?
F21 P2 F21 179.3(2) . 2_656 ?
F21 P2 F23 90.37(10) 2_656 . ?
F21 P2 F23 90.37(10) . . ?
F21 P2 F24 89.63(10) 2_656 . ?
F21 P2 F24 89.63(10) . . ?
F22 P2 F21 89.43(16) . 2_656 ?
F22 P2 F21 90.56(16) . . ?
F22 P2 F21 90.56(16) 2_656 2_656 ?
F22 P2 F21 89.43(16) 2_656 . ?
F22 P2 F22 179.1(2) 2_656 . ?
F22 P2 F23 90.43(12) . . ?
F22 P2 F23 90.43(12) 2_656 . ?
F22 P2 F24 89.57(12) 2_656 . ?
F22 P2 F24 89.57(12) . . ?
F23 P2 F24 180.0 . . ?
F31 P3 F31 180.0 . 7_666 ?
F31 P3 F32 88.5(3) . . ?
F31 P3 F32 91.5(3) 7_666 . ?
F31 P3 F32 91.5(3) . 7_666 ?
F31 P3 F32 88.5(3) 7_666 7_666 ?
F31 P3 F33 93.5(3) . 7_666 ?
F31 P3 F33 93.5(3) 7_666 . ?
F31 P3 F33 86.5(3) 7_666 7_666 ?
F31 P3 F33 86.5(3) . . ?
F31 P3 F32A 145.2(6) . 7_666 ?
F31 P3 F32A 34.8(6) 7_666 7_666 ?
F32 P3 F32 180.0 7_666 . ?
F32 P3 F33 87.1(4) 7_666 . ?
F32 P3 F33 87.1(4) . 7_666 ?
F32 P3 F33 92.9(4) . . ?
F32 P3 F33 92.9(4) 7_666 7_666 ?
F32 P3 F32A 125.0(6) . 7_666 ?
F32 P3 F32A 55.0(6) 7_666 7_666 ?
F33 P3 F33 180.0 7_666 . ?
F33 P3 F32A 97.2(5) 7_666 7_666 ?
F33 P3 F32A 82.8(5) . 7_666 ?
F31A P3 F32A 100.6(10) 7_666 . ?
F31A P3 F32A 79.4(10) . . ?
F32A P3 F32A 180.0 7_666 . ?
F33A P3 F31A 88.9(10) . . ?
F33A P3 F31A 91.1(10) 7_666 . ?
F33A P3 F32A 88.6(7) 7_666 . ?
F33A P3 F32A 91.4(7) . . ?
F33A P3 F33A 180.0 7_666 . ?
C102 C101 H101 120.6 . . ?
C102 C101 C106 118.7(5) . . ?
C106 C101 H101 120.6 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.1(5) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0(5) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 119.8 . . ?
C105 C104 C103 120.5(5) . . ?
C105 C104 H104 119.8 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.3(5) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 H106 119.8 . . ?
C105 C106 C101 120.4(5) . . ?
C105 C106 H106 119.8 . . ?
C202 C201 H201 120.0 . . ?
C202 C201 C206 120.0 . . ?
C206 C201 H201 120.0 . . ?
C201 C202 H202 120.0 . . ?
C201 C202 C203 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C204 C205 C206 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 H206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C212 C211 H211 118.3 . . ?
C212 C211 C213 123(3) . 7_665 ?
C213 C211 H211 118.3 7_665 . ?
C211 C212 H212 118.9 . . ?
C211 C212 C213 122(2) . . ?
C213 C212 H212 118.9 . . ?
C211 C213 C212 114(3) 7_665 . ?
C211 C213 H213 123.1 7_665 . ?
C212 C213 H213 123.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.422(3) . ?
Fe1 N8 1.526(3) . ?
Fe1 C2 1.937(4) . ?
Fe1 C6 1.932(4) . ?
Fe1 C10 1.945(3) . ?
N1 C1 1.465(4) . ?
N1 C5 1.460(4) . ?
N1 C9 1.460(5) . ?
N2 C1 1.450(4) . ?
N2 C2 1.372(4) . ?
N2 C3 1.374(5) . ?
N3 C2 1.363(5) . ?
N3 C4 1.399(5) . ?
N3 C13 1.437(5) . ?
N4 C5 1.462(4) . ?
N4 C6 1.355(4) . ?
N4 C7 1.383(5) . ?
N5 C6 1.363(4) . ?
N5 C8 1.385(5) . ?
N5 C22 1.437(4) . ?
N6 C9 1.458(5) . ?
N6 C10 1.357(4) . ?
N6 C11 1.382(5) . ?
N7 C10 1.356(4) . ?
N7 C12 1.400(4) . ?
N7 C31 1.437(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.333(5) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.321(5) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.332(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(5) . ?
C13 C18 1.400(5) . ?
C14 C15 1.395(5) . ?
C14 C19 1.501(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 C17 1.387(6) . ?
C16 C20 1.506(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(5) . ?
C18 C21 1.497(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.394(5) . ?
C22 C27 1.385(5) . ?
C23 C24 1.392(5) . ?
C23 C28 1.493(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(6) . ?
C25 C26 1.384(5) . ?
C25 C29 1.510(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 C30 1.506(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.394(5) . ?
C31 C36 1.398(5) . ?
C32 C33 1.392(5) . ?
C32 C37 1.511(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 C35 1.380(6) . ?
C34 C38 1.504(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(5) . ?
C36 C39 1.515(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Fe2 N9 2.429(3) . ?
Fe2 N16 1.500(3) . ?
Fe2 C41 1.919(4) . ?
Fe2 C45 1.931(4) . ?
Fe2 C49 1.930(4) . ?
N9 C40 1.458(5) . ?
N9 C44 1.466(5) . ?
N9 C48 1.469(4) . ?
N10 C40 1.455(5) . ?
N10 C41 1.359(5) . ?
N10 C42 1.385(5) . ?
N11 C41 1.369(5) . ?
N11 C43 1.397(5) . ?
N11 C52 1.440(5) . ?
N12 C44 1.437(5) . ?
N12 C45 1.357(5) . ?
N12 C46 1.381(5) . ?
N13 C45 1.360(5) . ?
N13 C47 1.401(5) . ?
N13 C61 1.433(5) . ?
N14 C48 1.450(5) . ?
N14 C49 1.361(5) . ?
N14 C50 1.391(5) . ?
N15 C49 1.359(5) . ?
N15 C51 1.398(5) . ?
N15 C70 1.448(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.344(5) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C47 1.333(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C51 1.335(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(6) . ?
C52 C57 1.387(6) . ?
C53 C54 1.402(6) . ?
C53 C58 1.506(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(7) . ?
C55 C56 1.376(6) . ?
C55 C59 1.513(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(6) . ?
C57 C60 1.491(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.392(5) . ?
C61 C66 1.377(6) . ?
C62 C63 1.375(6) . ?
C62 C67 1.516(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(6) . ?
C64 C65 1.389(6) . ?
C64 C68 1.507(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(6) . ?
C66 C69 1.515(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.383(6) . ?
C70 C75 1.380(6) . ?
C71 C72 1.410(7) . ?
C71 C76 1.496(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.358(7) . ?
C73 C74 1.376(7) . ?
C73 C77 1.517(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.394(6) . ?
C75 C78 1.492(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
P1 F11 1.587(2) . ?
P1 F12 1.590(3) . ?
P1 F13 1.589(3) . ?
P1 F14 1.593(3) . ?
P1 F15 1.595(2) . ?
P1 F16 1.604(2) . ?
P2 F21 1.591(2) 2_656 ?
P2 F21 1.591(2) . ?
P2 F22 1.584(3) . ?
P2 F22 1.584(3) 2_656 ?
P2 F23 1.593(3) . ?
P2 F24 1.594(4) . ?
P3 F31 1.562(5) 7_666 ?
P3 F31 1.562(5) . ?
P3 F32 1.578(5) 7_666 ?
P3 F32 1.578(5) . ?
P3 F33 1.594(7) 7_666 ?
P3 F33 1.595(7) . ?
P3 F31A 1.56(2) . ?
P3 F31A 1.56(2) 7_666 ?
P3 F32A 1.616(12) 7_666 ?
P3 F32A 1.616(12) . ?
P3 F33A 1.539(9) 7_666 ?
P3 F33A 1.539(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.361(8) . ?
C101 C106 1.381(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.378(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.365(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.331(8) . ?
C105 H105 0.9500 . ?
C105 C106 1.373(8) . ?
C106 H106 0.9500 . ?
C201 H201 0.9500 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 H202 0.9500 . ?
C202 C203 1.3900 . ?
C203 H203 0.9500 . ?
C203 C204 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 H206 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.358(18) . ?
C211 C213 1.39(4) 7_665 ?
C212 H212 0.9500 . ?
C212 C213 1.396(18) . ?
C213 H213 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 N2 40.0(3) . . . . ?
Fe1 N1 C5 N4 37.8(3) . . . . ?
Fe1 N1 C9 N6 32.7(3) . . . . ?
N2 C3 C4 N3 -0.3(4) . . . . ?
N3 C13 C14 C15 -172.1(3) . . . . ?
N3 C13 C14 C19 7.1(5) . . . . ?
N3 C13 C18 C17 173.7(3) . . . . ?
N3 C13 C18 C21 -3.3(5) . . . . ?
N4 C7 C8 N5 0.1(4) . . . . ?
N5 C22 C23 C24 -176.6(3) . . . . ?
N5 C22 C23 C28 3.9(5) . . . . ?
N5 C22 C27 C26 178.5(3) . . . . ?
N5 C22 C27 C30 -1.3(5) . . . . ?
N6 C11 C12 N7 0.5(4) . . . . ?
N7 C31 C32 C33 -174.2(3) . . . . ?
N7 C31 C32 C37 6.2(5) . . . . ?
N7 C31 C36 C35 175.0(3) . . . . ?
N7 C31 C36 C39 -2.7(5) . . . . ?
C1 N1 C5 N4 150.1(3) . . . . ?
C1 N1 C9 N6 -79.8(3) . . . . ?
C1 N2 C2 Fe1 -1.9(4) . . . . ?
C1 N2 C2 N3 176.4(3) . . . . ?
C1 N2 C3 C4 -176.0(3) . . . . ?
C2 N2 C1 N1 -30.8(4) . . . . ?
C2 N2 C3 C4 0.3(4) . . . . ?
C2 N3 C4 C3 0.3(4) . . . . ?
C2 N3 C13 C14 -112.0(4) . . . . ?
C2 N3 C13 C18 74.4(5) . . . . ?
C3 N2 C1 N1 145.2(3) . . . . ?
C3 N2 C2 Fe1 -178.5(3) . . . . ?
C3 N2 C2 N3 -0.1(4) . . . . ?
C4 N3 C2 Fe1 177.9(3) . . . . ?
C4 N3 C2 N2 -0.1(4) . . . . ?
C4 N3 C13 C14 79.5(5) . . . . ?
C4 N3 C13 C18 -94.1(4) . . . . ?
C5 N1 C1 N2 -73.2(3) . . . . ?
C5 N1 C9 N6 147.6(3) . . . . ?
C5 N4 C6 Fe1 -0.2(4) . . . . ?
C5 N4 C6 N5 -178.8(3) . . . . ?
C5 N4 C7 C8 178.4(3) . . . . ?
C6 N4 C5 N1 -29.8(4) . . . . ?
C6 N4 C7 C8 0.3(4) . . . . ?
C6 N5 C8 C7 -0.5(4) . . . . ?
C6 N5 C22 C23 -109.2(4) . . . . ?
C6 N5 C22 C27 74.2(5) . . . . ?
C7 N4 C5 N1 152.3(3) . . . . ?
C7 N4 C6 Fe1 178.0(3) . . . . ?
C7 N4 C6 N5 -0.6(4) . . . . ?
C8 N5 C6 Fe1 -177.6(3) . . . . ?
C8 N5 C6 N4 0.6(4) . . . . ?
C8 N5 C22 C23 79.7(4) . . . . ?
C8 N5 C22 C27 -97.0(4) . . . . ?
C9 N1 C1 N2 154.7(3) . . . . ?
C9 N1 C5 N4 -78.1(3) . . . . ?
C9 N6 C10 Fe1 -4.5(4) . . . . ?
C9 N6 C10 N7 178.5(3) . . . . ?
C9 N6 C11 C12 -178.7(3) . . . . ?
C10 N6 C9 N1 -23.2(4) . . . . ?
C10 N6 C11 C12 -0.3(4) . . . . ?
C10 N7 C12 C11 -0.5(4) . . . . ?
C10 N7 C31 C32 -115.7(4) . . . . ?
C10 N7 C31 C36 70.8(5) . . . . ?
C11 N6 C9 N1 155.1(3) . . . . ?
C11 N6 C10 Fe1 177.0(3) . . . . ?
C11 N6 C10 N7 0.0(4) . . . . ?
C12 N7 C10 Fe1 -176.1(3) . . . . ?
C12 N7 C10 N6 0.3(4) . . . . ?
C12 N7 C31 C32 78.6(4) . . . . ?
C12 N7 C31 C36 -94.8(4) . . . . ?
C13 N3 C2 Fe1 8.5(6) . . . . ?
C13 N3 C2 N2 -169.5(3) . . . . ?
C13 N3 C4 C3 170.4(3) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C13 C18 C17 0.4(6) . . . . ?
C14 C13 C18 C21 -176.7(4) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C14 C15 C16 C20 179.8(4) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C17 C18 C13 -1.7(6) . . . . ?
C16 C17 C18 C21 175.3(4) . . . . ?
C18 C13 C14 C15 1.3(6) . . . . ?
C18 C13 C14 C19 -179.6(4) . . . . ?
C19 C14 C15 C16 179.1(4) . . . . ?
C20 C16 C17 C18 -178.0(4) . . . . ?
C22 N5 C6 Fe1 10.2(6) . . . . ?
C22 N5 C6 N4 -171.5(3) . . . . ?
C22 N5 C8 C7 171.8(3) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C22 C27 C26 2.0(5) . . . . ?
C23 C22 C27 C30 -177.8(3) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C23 C24 C25 C29 -178.6(4) . . . . ?
C24 C25 C26 C27 1.7(6) . . . . ?
C25 C26 C27 C22 -2.8(5) . . . . ?
C25 C26 C27 C30 177.0(3) . . . . ?
C27 C22 C23 C24 -0.1(5) . . . . ?
C27 C22 C23 C28 -179.5(4) . . . . ?
C28 C23 C24 C25 178.4(4) . . . . ?
C29 C25 C26 C27 -179.3(3) . . . . ?
C31 N7 C10 Fe1 17.0(6) . . . . ?
C31 N7 C10 N6 -166.6(3) . . . . ?
C31 N7 C12 C11 167.2(3) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
C32 C31 C36 C39 -176.0(4) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C38 -179.9(4) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C34 C35 C36 C31 -1.4(6) . . . . ?
C34 C35 C36 C39 176.3(4) . . . . ?
C36 C31 C32 C33 -1.0(5) . . . . ?
C36 C31 C32 C37 179.4(3) . . . . ?
C37 C32 C33 C34 179.5(4) . . . . ?
C38 C34 C35 C36 -179.3(4) . . . . ?
Fe2 N9 C40 N10 -34.7(3) . . . . ?
Fe2 N9 C44 N12 -33.3(3) . . . . ?
Fe2 N9 C48 N14 -34.0(3) . . . . ?
N10 C42 C43 N11 1.2(4) . . . . ?
N11 C52 C53 C54 174.3(3) . . . . ?
N11 C52 C53 C58 -7.5(6) . . . . ?
N11 C52 C57 C56 -175.4(3) . . . . ?
N11 C52 C57 C60 6.9(5) . . . . ?
N12 C46 C47 N13 -0.1(5) . . . . ?
N13 C61 C62 C63 177.3(4) . . . . ?
N13 C61 C62 C67 -5.0(6) . . . . ?
N13 C61 C66 C65 -177.3(4) . . . . ?
N13 C61 C66 C69 4.7(6) . . . . ?
N14 C50 C51 N15 -0.2(5) . . . . ?
N15 C70 C71 C72 -175.5(4) . . . . ?
N15 C70 C71 C76 3.3(7) . . . . ?
N15 C70 C75 C74 176.0(4) . . . . ?
N15 C70 C75 C78 -0.7(6) . . . . ?
C40 N9 C44 N12 -148.2(3) . . . . ?
C40 N9 C48 N14 80.3(4) . . . . ?
C40 N10 C41 Fe2 -0.3(5) . . . . ?
C40 N10 C41 N11 179.2(3) . . . . ?
C40 N10 C42 C43 -179.7(4) . . . . ?
C41 N10 C40 N9 27.8(5) . . . . ?
C41 N10 C42 C43 -1.2(4) . . . . ?
C41 N11 C43 C42 -0.9(4) . . . . ?
C41 N11 C52 C53 87.6(5) . . . . ?
C41 N11 C52 C57 -94.0(5) . . . . ?
C42 N10 C40 N9 -153.8(3) . . . . ?
C42 N10 C41 Fe2 -178.9(3) . . . . ?
C42 N10 C41 N11 0.6(4) . . . . ?
C43 N11 C41 Fe2 179.6(3) . . . . ?
C43 N11 C41 N10 0.2(4) . . . . ?
C43 N11 C52 C53 -103.3(4) . . . . ?
C43 N11 C52 C57 75.0(5) . . . . ?
C44 N9 C40 N10 80.0(4) . . . . ?
C44 N9 C48 N14 -147.7(3) . . . . ?
C44 N12 C45 Fe2 1.3(5) . . . . ?
C44 N12 C45 N13 178.4(3) . . . . ?
C44 N12 C46 C47 -177.7(4) . . . . ?
C45 N12 C44 N9 25.8(5) . . . . ?
C45 N12 C46 C47 -0.6(5) . . . . ?
C45 N13 C47 C46 0.9(5) . . . . ?
C45 N13 C61 C62 90.5(5) . . . . ?
C45 N13 C61 C66 -90.9(5) . . . . ?
C46 N12 C44 N9 -157.3(4) . . . . ?
C46 N12 C45 Fe2 -176.0(3) . . . . ?
C46 N12 C45 N13 1.1(4) . . . . ?
C47 N13 C45 Fe2 175.4(3) . . . . ?
C47 N13 C45 N12 -1.2(4) . . . . ?
C47 N13 C61 C62 -98.4(5) . . . . ?
C47 N13 C61 C66 80.2(5) . . . . ?
C48 N9 C40 N10 -148.7(3) . . . . ?
C48 N9 C44 N12 80.2(4) . . . . ?
C48 N14 C49 Fe2 2.0(5) . . . . ?
C48 N14 C49 N15 178.7(3) . . . . ?
C48 N14 C50 C51 -177.6(4) . . . . ?
C49 N14 C48 N9 26.0(5) . . . . ?
C49 N14 C50 C51 -1.2(5) . . . . ?
C49 N15 C51 C50 1.6(5) . . . . ?
C49 N15 C70 C71 87.4(5) . . . . ?
C49 N15 C70 C75 -90.1(5) . . . . ?
C50 N14 C48 N9 -158.0(4) . . . . ?
C50 N14 C49 Fe2 -174.6(3) . . . . ?
C50 N14 C49 N15 2.1(4) . . . . ?
C51 N15 C49 Fe2 173.8(3) . . . . ?
C51 N15 C49 N14 -2.2(4) . . . . ?
C51 N15 C70 C71 -103.9(5) . . . . ?
C51 N15 C70 C75 78.7(5) . . . . ?
C52 N11 C41 Fe2 -10.2(6) . . . . ?
C52 N11 C41 N10 170.4(3) . . . . ?
C52 N11 C43 C42 -171.4(3) . . . . ?
C52 C53 C54 C55 1.7(6) . . . . ?
C53 C52 C57 C56 2.9(6) . . . . ?
C53 C52 C57 C60 -174.8(4) . . . . ?
C53 C54 C55 C56 1.5(7) . . . . ?
C53 C54 C55 C59 -176.7(4) . . . . ?
C54 C55 C56 C57 -2.6(7) . . . . ?
C55 C56 C57 C52 0.5(6) . . . . ?
C55 C56 C57 C60 178.2(4) . . . . ?
C57 C52 C53 C54 -3.9(6) . . . . ?
C57 C52 C53 C58 174.2(4) . . . . ?
C58 C53 C54 C55 -176.5(4) . . . . ?
C59 C55 C56 C57 175.6(4) . . . . ?
C61 N13 C45 Fe2 -12.6(6) . . . . ?
C61 N13 C45 N12 170.9(3) . . . . ?
C61 N13 C47 C46 -171.5(3) . . . . ?
C61 C62 C63 C64 0.1(6) . . . . ?
C62 C61 C66 C65 1.3(6) . . . . ?
C62 C61 C66 C69 -176.7(4) . . . . ?
C62 C63 C64 C65 1.2(7) . . . . ?
C62 C63 C64 C68 -178.6(4) . . . . ?
C63 C64 C65 C66 -1.2(7) . . . . ?
C64 C65 C66 C61 0.0(7) . . . . ?
C64 C65 C66 C69 178.0(4) . . . . ?
C66 C61 C62 C63 -1.4(6) . . . . ?
C66 C61 C62 C67 176.4(4) . . . . ?
C67 C62 C63 C64 -177.8(4) . . . . ?
C68 C64 C65 C66 178.6(4) . . . . ?
C70 N15 C49 Fe2 -16.1(6) . . . . ?
C70 N15 C49 N14 167.9(4) . . . . ?
C70 N15 C51 C50 -168.4(4) . . . . ?
C70 C71 C72 C73 -0.2(8) . . . . ?
C71 C70 C75 C74 -1.4(6) . . . . ?
C71 C70 C75 C78 -178.0(4) . . . . ?
C71 C72 C73 C74 -1.7(8) . . . . ?
C71 C72 C73 C77 175.3(5) . . . . ?
C72 C73 C74 C75 2.2(7) . . . . ?
C73 C74 C75 C70 -0.7(6) . . . . ?
C73 C74 C75 C78 176.0(4) . . . . ?
C75 C70 C71 C72 1.8(7) . . . . ?
C75 C70 C71 C76 -179.3(5) . . . . ?
C76 C71 C72 C73 -179.1(5) . . . . ?
C77 C73 C74 C75 -174.9(5) . . . . ?
C101 C102 C103 C104 1.5(8) . . . . ?
C102 C101 C106 C105 0.7(10) . . . . ?
C102 C103 C104 C105 -0.8(8) . . . . ?
C103 C104 C105 C106 0.0(9) . . . . ?
C104 C105 C106 C101 0.0(10) . . . . ?
C106 C101 C102 C103 -1.4(9) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C211 C212 C213 C211 9(5) . . . 7_665 ?
C213 C211 C212 C213 -10(6) 7_665 . . . ?
