#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:09:30 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126738.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_7126738
loop_
_publ_author_name
'Hatzis, Gregory P.'
'Thomas, Christine M.'
_publ_section_title
;
 Metal-ligand cooperativity across two sites of a square planar iron(ii)
 complex ligated by a tetradentate PNNP ligand.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8611
_journal_page_last               8614
_journal_paper_doi               10.1039/d0cc02152k
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C41 H41 Fe N2 P3, 1(C6 H6)'
_chemical_formula_sum            'C47 H47 Fe N2 P3'
_chemical_formula_weight         788.62
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.046(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3592(13)
_cell_length_b                   16.4666(12)
_cell_length_c                   14.4482(11)
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.788
_cell_measurement_theta_min      2.768
_cell_volume                     3969.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  MoSource_OSU
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            110238
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.787
_diffrn_reflns_theta_min         2.759
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0653 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.9176. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane, benzene'
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 7197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16891
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0448
_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)+(0.0458P)²+5.4590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15698
_reflns_number_total             16891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02152k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126735--7126738.cif.'
_cod_database_code               7126738
_shelx_shelxl_version_number     2018/1
_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   0.944
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.629(17)
 0.371(17)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C90A) = Uanis(C90) = Uanis(C89) = Uanis(C89A) = Uanis(C94) = Uanis(C94A)
= Uanis(C93) = Uanis(C93A) = Uanis(C92A) = Uanis(C92) = Uanis(C91A) = Uanis(C91)
Uanis(C88A) = Uanis(C85) = Uanis(C83A) = Uanis(C84A) = Uanis(C86) = Uanis(C87)
= Uanis(C85A) = Uanis(C88) = Uanis(C86A) = Uanis(C83) = Uanis(C84) = Uanis(C87A)
4. Others
 Sof(C91A)=Sof(H91A)=Sof(C90A)=Sof(H90A)=Sof(C89A)=Sof(H89A)=Sof(C94A)=
 Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(C92A)=Sof(H92A)=1-FVAR(1)
 Sof(C89)=Sof(H89)=Sof(C94)=Sof(H94)=Sof(C93)=Sof(H93)=Sof(C92)=Sof(H92)=
 Sof(C91)=Sof(H91)=Sof(C90)=Sof(H90)=FVAR(1)
 Sof(C88A)=Sof(H88A)=Sof(C87A)=Sof(H87A)=Sof(C86A)=Sof(H86A)=Sof(C85A)=
 Sof(H85A)=Sof(C84A)=Sof(H84A)=Sof(C83A)=Sof(H83A)=1-FVAR(2)
 Sof(C85)=Sof(H85)=Sof(C84)=Sof(H84)=Sof(C83)=Sof(H83)=Sof(C88)=Sof(H88)=
 Sof(C87)=Sof(H87)=Sof(C86)=Sof(H86)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C42(H42A,H42B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C45(H45), C46(H46), C47(H47),
  C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76),
 C77(H77), C78(H78), C79(H79), C85(H85), C84(H84), C83(H83), C88(H88), C87(H87),
  C86(H86), C89(H89), C94(H94), C93(H93), C92(H92), C91(H91), C90(H90),
 C88A(H88A), C87A(H87A), C86A(H86A), C85A(H85A), C84A(H84A), C83A(H83A),
 C91A(H91A), C90A(H90A), C89A(H89A), C94A(H94A), C93A(H93A), C92A(H92A)
5.c Fitted hexagon refined as free rotating group:
 C85(C84,C83,C88,C87,C86), C89(C94,C93,C92,C91,C90), C88A(C87A,C86A,C85A,C84A,
 C83A), C91A(C90A,C89A,C94A,C93A,C92A)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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 0.77384(4) 0.58355(4) 0.25646(4) 0.01920(15) Uani 1 1 d . . . . .
P1 P 0.90376(8) 0.61015(8) 0.28995(9) 0.0208(3) Uani 1 1 d . . . . .
P2 P 0.71430(7) 0.69987(7) 0.27217(9) 0.0203(2) Uani 1 1 d . . . . .
P3 P 0.74961(8) 0.58702(8) 0.10195(9) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.8094(3) 0.4734(3) 0.2799(3) 0.0246(9) Uani 1 1 d . . . . .
N2 N 0.6750(2) 0.5376(3) 0.2637(3) 0.0239(8) Uani 1 1 d . . . . .
C1 C 0.7476(3) 0.4113(3) 0.2702(4) 0.0270(11) Uani 1 1 d . . . . .
H1A H 0.760659 0.376491 0.328325 0.032 Uiso 1 1 calc R . . . .
H1B H 0.746285 0.376453 0.213887 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6667(3) 0.4495(3) 0.2574(4) 0.0324(12) Uani 1 1 d . . . . .
H2A H 0.630614 0.434110 0.193952 0.039 Uiso 1 1 calc R . . . .
H2B H 0.642905 0.429534 0.308015 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8871(3) 0.4477(3) 0.2953(4) 0.0246(11) Uani 1 1 d . . . . .
C4 C 0.9134(4) 0.3656(3) 0.3068(4) 0.0311(12) Uani 1 1 d . . . . .
H4 H 0.875491 0.322884 0.300220 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9934(4) 0.3484(4) 0.3272(4) 0.0349(13) Uani 1 1 d . . . . .
H5 H 1.009834 0.293146 0.334499 0.042 Uiso 1 1 calc R . . . .
C6 C 1.0509(4) 0.4072(4) 0.3377(4) 0.0350(13) Uani 1 1 d . . . . .
H6 H 1.106156 0.393187 0.354324 0.042 Uiso 1 1 calc R . . . .
C7 C 1.0269(3) 0.4885(4) 0.3234(4) 0.0296(12) Uani 1 1 d . . . . .
H7 H 1.065824 0.530100 0.328665 0.036 Uiso 1 1 calc R . . . .
C8 C 0.9457(3) 0.5083(3) 0.3013(3) 0.0238(10) Uani 1 1 d . . . . .
C9 C 0.9567(3) 0.6534(3) 0.4085(4) 0.0244(10) Uani 1 1 d . . . . .
C10 C 0.9637(4) 0.6042(4) 0.4889(4) 0.0363(13) Uani 1 1 d . . . . .
H10 H 0.943737 0.550183 0.480409 0.044 Uiso 1 1 calc R . . . .
C11 C 0.9987(5) 0.6324(4) 0.5799(5) 0.0472(16) Uani 1 1 d . . . . .
H11 H 1.001990 0.597907 0.633579 0.057 Uiso 1 1 calc R . . . .
C12 C 1.0291(4) 0.7098(5) 0.5948(5) 0.0482(17) Uani 1 1 d . . . . .
H12 H 1.053838 0.729082 0.658015 0.058 Uiso 1 1 calc R . . . .
C13 C 1.0229(5) 0.7579(5) 0.5168(5) 0.0544(19) Uani 1 1 d . . . . .
H13 H 1.043331 0.811667 0.526043 0.065 Uiso 1 1 calc R . . . .
C14 C 0.9873(4) 0.7304(4) 0.4237(4) 0.0458(16) Uani 1 1 d . . . . .
H14 H 0.984226 0.765328 0.370442 0.055 Uiso 1 1 calc R . . . .
C15 C 0.9489(3) 0.6624(3) 0.2054(4) 0.0231(10) Uani 1 1 d . . . . .
C16 C 0.9331(3) 0.7450(3) 0.1862(4) 0.0293(11) Uani 1 1 d . . . . .
H16 H 0.904612 0.774682 0.222486 0.035 Uiso 1 1 calc R . . . .
C17 C 0.9587(4) 0.7840(4) 0.1148(4) 0.0367(13) Uani 1 1 d . . . . .
H17 H 0.948745 0.840362 0.103490 0.044 Uiso 1 1 calc R . . . .
C18 C 0.9988(4) 0.7407(4) 0.0598(4) 0.0404(14) Uani 1 1 d . . . . .
H18 H 1.015753 0.767157 0.010378 0.048 Uiso 1 1 calc R . . . .
C19 C 1.0137(4) 0.6593(4) 0.0771(4) 0.0380(14) Uani 1 1 d . . . . .
H19 H 1.041234 0.629577 0.039660 0.046 Uiso 1 1 calc R . . . .
C20 C 0.9889(3) 0.6204(4) 0.1490(4) 0.0297(11) Uani 1 1 d . . . . .
H20 H 0.999415 0.564084 0.159955 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6053(3) 0.5810(3) 0.2525(3) 0.0247(10) Uani 1 1 d . . . . .
C22 C 0.5286(3) 0.5471(4) 0.2392(4) 0.0339(12) Uani 1 1 d . . . . .
H22 H 0.522170 0.489801 0.236415 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4620(3) 0.5968(4) 0.2300(4) 0.0376(13) Uani 1 1 d . . . . .
H23 H 0.410476 0.572954 0.219609 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4697(3) 0.6802(4) 0.2357(4) 0.0378(13) Uani 1 1 d . . . . .
H24 H 0.424194 0.713374 0.231883 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5444(3) 0.7151(3) 0.2472(4) 0.0307(11) Uani 1 1 d . . . . .
H25 H 0.549802 0.772479 0.250176 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6116(3) 0.6665(3) 0.2544(4) 0.0262(10) Uani 1 1 d . . . . .
C27 C 0.7376(3) 0.7452(3) 0.3927(4) 0.0233(10) Uani 1 1 d . . . . .
C28 C 0.7862(3) 0.7019(3) 0.4696(4) 0.0293(11) Uani 1 1 d . . . . .
H28 H 0.808686 0.651639 0.457765 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8023(4) 0.7306(4) 0.5630(4) 0.0406(14) Uani 1 1 d . . . . .
H29 H 0.836421 0.700704 0.614521 0.049 Uiso 1 1 calc R . . . .
C30 C 0.7684(4) 0.8036(4) 0.5814(5) 0.0438(15) Uani 1 1 d . . . . .
H30 H 0.778074 0.823117 0.645471 0.053 Uiso 1 1 calc R . . . .
C31 C 0.7206(4) 0.8470(4) 0.5056(5) 0.0421(14) Uani 1 1 d . . . . .
H31 H 0.697931 0.897050 0.517601 0.050 Uiso 1 1 calc R . . . .
C32 C 0.7052(3) 0.8185(3) 0.4115(4) 0.0354(12) Uani 1 1 d . . . . .
H32 H 0.672337 0.849276 0.359962 0.042 Uiso 1 1 calc R . . . .
C33 C 0.7064(3) 0.7901(3) 0.1956(4) 0.0291(11) Uani 1 1 d . . . . .
C34 C 0.7661(4) 0.8500(3) 0.2194(5) 0.0395(14) Uani 1 1 d . . . . .
H34 H 0.806310 0.847406 0.279238 0.047 Uiso 1 1 calc R . . . .
C35 C 0.7665(5) 0.9131(4) 0.1556(6) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.806458 0.953985 0.172723 0.067 Uiso 1 1 calc R . . . .
C36 C 0.7099(6) 0.9169(4) 0.0683(6) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.711740 0.959062 0.024064 0.080 Uiso 1 1 calc R . . . .
C37 C 0.6510(5) 0.8597(5) 0.0454(5) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.611241 0.863062 -0.014739 0.066 Uiso 1 1 calc R . . . .
C38 C 0.6477(4) 0.7959(4) 0.1087(4) 0.0387(13) Uani 1 1 d . . . . .
H38 H 0.605626 0.757163 0.092065 0.046 Uiso 1 1 calc R . . . .
C39 C 0.7943(5) 0.5016(4) 0.0548(4) 0.0429(15) Uani 1 1 d . . . . .
H39A H 0.852685 0.508300 0.072156 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.773162 0.499715 -0.015421 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.781187 0.450839 0.082531 0.064 Uiso 1 1 calc GR . . . .
C40 C 0.6440(4) 0.5715(4) 0.0402(4) 0.0426(15) Uani 1 1 d . . . . .
H40A H 0.624848 0.522321 0.065104 0.064 Uiso 1 1 calc GR . . . .
H40B H 0.637269 0.565360 -0.029040 0.064 Uiso 1 1 calc GR . . . .
H40C H 0.612931 0.618371 0.051357 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.7745(4) 0.6705(3) 0.0320(4) 0.0325(12) Uani 1 1 d . . . . .
H41A H 0.770541 0.722173 0.064116 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.736935 0.670739 -0.032639 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.829232 0.663473 0.027035 0.049 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.41112(4) 0.91400(4) 0.65052(4) 0.02220(16) Uani 1 1 d . . . . .
P4 P 0.47517(8) 0.79881(7) 0.69824(9) 0.0222(2) Uani 1 1 d . . . . .
P5 P 0.28177(8) 0.88429(8) 0.61270(10) 0.0251(3) Uani 1 1 d . . . . .
P6 P 0.42208(9) 0.91167(9) 0.50561(10) 0.0313(3) Uani 1 1 d . . . . .
N3 N 0.5119(3) 0.9615(2) 0.7166(3) 0.0274(9) Uani 1 1 d . . . . .
N4 N 0.3745(3) 1.0222(3) 0.6566(3) 0.0288(10) Uani 1 1 d . . . . .
C42 C 0.5173(4) 1.0502(3) 0.7145(5) 0.0376(13) Uani 1 1 d . . . . .
H42A H 0.547817 1.066732 0.669005 0.045 Uiso 1 1 calc R . . . .
H42B H 0.545952 1.070631 0.779298 0.045 Uiso 1 1 calc R . . . .
C43 C 0.4343(4) 1.0860(3) 0.6834(4) 0.0352(12) Uani 1 1 d . . . . .
H43A H 0.424523 1.118453 0.736794 0.042 Uiso 1 1 calc R . . . .
H43B H 0.429801 1.122682 0.627879 0.042 Uiso 1 1 calc R . . . .
C44 C 0.2965(4) 1.0457(3) 0.6288(4) 0.0283(12) Uani 1 1 d . . . . .
C45 C 0.2681(4) 1.1271(4) 0.6267(4) 0.0393(14) Uani 1 1 d . . . . .
H45 H 0.305587 1.170276 0.644559 0.047 Uiso 1 1 calc R . . . .
C46 C 0.1875(5) 1.1443(4) 0.5993(5) 0.0444(16) Uani 1 1 d . . . . .
H46 H 0.170203 1.198973 0.599774 0.053 Uiso 1 1 calc R . . . .
C47 C 0.1306(4) 1.0828(4) 0.5709(5) 0.0380(14) Uani 1 1 d . . . . .
H47 H 0.074883 1.094879 0.552503 0.046 Uiso 1 1 calc R . . . .
C48 C 0.1572(4) 1.0038(4) 0.5703(4) 0.0362(13) Uani 1 1 d . . . . .
H48 H 0.119086 0.961522 0.549569 0.043 Uiso 1 1 calc R . . . .
C49 C 0.2384(4) 0.9844(3) 0.5991(4) 0.0311(12) Uani 1 1 d . . . . .
C50 C 0.2446(3) 0.8391(4) 0.7096(4) 0.0300(12) Uani 1 1 d . . . . .
C51 C 0.2095(5) 0.8866(4) 0.7663(5) 0.0460(16) Uani 1 1 d . . . . .
H51 H 0.201142 0.942813 0.752201 0.055 Uiso 1 1 calc R . . . .
C52 C 0.1867(5) 0.8541(5) 0.8423(5) 0.058(2) Uani 1 1 d . . . . .
H52 H 0.163087 0.888261 0.879889 0.069 Uiso 1 1 calc R . . . .
C53 C 0.1974(4) 0.7737(5) 0.8645(5) 0.0495(18) Uani 1 1 d . . . . .
H53 H 0.181020 0.751558 0.916741 0.059 Uiso 1 1 calc R . . . .
C54 C 0.2318(5) 0.7257(5) 0.8107(6) 0.0552(19) Uani 1 1 d . . . . .
H54 H 0.239186 0.669438 0.825223 0.066 Uiso 1 1 calc R . . . .
C55 C 0.2563(5) 0.7580(4) 0.7348(5) 0.0499(18) Uani 1 1 d . . . . .
H55 H 0.281675 0.723611 0.699279 0.060 Uiso 1 1 calc R . . . .
C56 C 0.2259(4) 0.8306(4) 0.5028(4) 0.0337(13) Uani 1 1 d . . . . .
C57 C 0.1907(4) 0.8735(4) 0.4199(4) 0.0421(14) Uani 1 1 d . . . . .
H57 H 0.190128 0.931144 0.421556 0.050 Uiso 1 1 calc R . . . .
C58 C 0.1556(4) 0.8329(5) 0.3331(5) 0.0528(18) Uani 1 1 d . . . . .
H58 H 0.131651 0.863791 0.276937 0.063 Uiso 1 1 calc R . . . .
C59 C 0.1550(5) 0.7516(6) 0.3274(5) 0.062(2) Uani 1 1 d . . . . .
H59 H 0.132547 0.724882 0.267746 0.074 Uiso 1 1 calc R . . . .
C60 C 0.1873(7) 0.7088(5) 0.4086(7) 0.080(3) Uani 1 1 d . . . . .
H60 H 0.185074 0.651124 0.406155 0.096 Uiso 1 1 calc R . . . .
C61 C 0.2236(6) 0.7470(4) 0.4958(6) 0.068(3) Uani 1 1 d . . . . .
H61 H 0.247219 0.715027 0.551102 0.082 Uiso 1 1 calc R . . . .
C62 C 0.5817(3) 0.9195(3) 0.7507(4) 0.0289(11) Uani 1 1 d . . . . .
C63 C 0.6585(4) 0.9545(4) 0.7878(5) 0.0410(14) Uani 1 1 d . . . . .
H63 H 0.664307 1.011877 0.788361 0.049 Uiso 1 1 calc R . . . .
C64 C 0.7247(4) 0.9064(4) 0.8230(5) 0.0465(16) Uani 1 1 d . . . . .
H64 H 0.775844 0.931203 0.846003 0.056 Uiso 1 1 calc R . . . .
C65 C 0.7186(4) 0.8223(4) 0.8258(5) 0.0396(13) Uani 1 1 d . . . . .
H65 H 0.764784 0.790031 0.852286 0.048 Uiso 1 1 calc R . . . .
C66 C 0.6446(3) 0.7864(3) 0.7894(4) 0.0319(11) Uani 1 1 d . . . . .
H66 H 0.639490 0.729074 0.791377 0.038 Uiso 1 1 calc R . . . .
C67 C 0.5773(3) 0.8344(3) 0.7499(4) 0.0259(10) Uani 1 1 d . . . . .
C68 C 0.4561(3) 0.7474(3) 0.8031(4) 0.0264(10) Uani 1 1 d . . . . .
C69 C 0.4377(6) 0.7967(4) 0.8708(5) 0.060(2) Uani 1 1 d . . . . .
H69 H 0.432019 0.853624 0.860405 0.072 Uiso 1 1 calc R . . . .
C70 C 0.4276(7) 0.7627(5) 0.9538(6) 0.080(3) Uani 1 1 d . . . . .
H70 H 0.416509 0.797298 1.001082 0.096 Uiso 1 1 calc R . . . .
C71 C 0.4330(4) 0.6808(5) 0.9704(5) 0.057(2) Uani 1 1 d . . . . .
H71 H 0.424484 0.658458 1.027387 0.068 Uiso 1 1 calc R . . . .
C72 C 0.4509(5) 0.6327(5) 0.9039(6) 0.061(2) Uani 1 1 d . . . . .
H72 H 0.455309 0.575708 0.914003 0.074 Uiso 1 1 calc R . . . .
C73 C 0.4627(4) 0.6655(4) 0.8212(5) 0.0483(17) Uani 1 1 d . . . . .
H73 H 0.475739 0.630490 0.775511 0.058 Uiso 1 1 calc R . . . .
C74 C 0.4852(3) 0.7154(3) 0.6184(4) 0.0304(11) Uani 1 1 d . . . . .
C75 C 0.4254(4) 0.6579(4) 0.5887(5) 0.0497(16) Uani 1 1 d . . . . .
H75 H 0.380948 0.658314 0.615054 0.060 Uiso 1 1 calc R . . . .
C76 C 0.4294(6) 0.5992(5) 0.5205(6) 0.065(2) Uani 1 1 d . . . . .
H76 H 0.389175 0.558602 0.502747 0.078 Uiso 1 1 calc R . . . .
C77 C 0.4922(6) 0.6003(5) 0.4788(5) 0.061(2) Uani 1 1 d . . . . .
H77 H 0.493369 0.562919 0.429158 0.073 Uiso 1 1 calc R . . . .
C78 C 0.5529(5) 0.6563(4) 0.5100(4) 0.0515(18) Uani 1 1 d . . . . .
H78 H 0.597355 0.655728 0.483566 0.062 Uiso 1 1 calc R . . . .
C79 C 0.5499(4) 0.7130(4) 0.5790(4) 0.0379(13) Uani 1 1 d . . . . .
H79 H 0.592422 0.750917 0.599984 0.045 Uiso 1 1 calc R . . . .
C80 C 0.5243(4) 0.9282(5) 0.5020(5) 0.0547(19) Uani 1 1 d . . . . .
H80A H 0.544447 0.979014 0.535317 0.082 Uiso 1 1 calc GR . . . .
H80B H 0.525920 0.931657 0.434836 0.082 Uiso 1 1 calc GR . . . .
H80C H 0.557966 0.882937 0.533888 0.082 Uiso 1 1 calc GR . . . .
C81 C 0.3693(5) 0.9971(4) 0.4326(5) 0.0514(17) Uani 1 1 d . . . . .
H81A H 0.312212 0.994647 0.429206 0.077 Uiso 1 1 calc GR . . . .
H81B H 0.375903 0.993622 0.367540 0.077 Uiso 1 1 calc GR . . . .
H81C H 0.391865 1.048480 0.462395 0.077 Uiso 1 1 calc GR . . . .
C82 C 0.3922(4) 0.8256(4) 0.4224(4) 0.0426(15) Uani 1 1 d . . . . .
H82A H 0.413188 0.775098 0.455761 0.064 Uiso 1 1 calc GR . . . .
H82B H 0.413775 0.833128 0.367107 0.064 Uiso 1 1 calc GR . . . .
H82C H 0.333533 0.822753 0.399992 0.064 Uiso 1 1 calc GR . . . .
C85 C 0.2199(8) 0.5510(9) 0.0405(9) 0.101(2) Uani 0.629(14) 1 d . . P A 1
H85 H 0.219266 0.551930 -0.025448 0.121 Uiso 0.629(14) 1 calc R . P A 1
C84 C 0.2525(8) 0.6158(7) 0.1002(12) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H84 H 0.274024 0.661016 0.075054 0.121 Uiso 0.629(14) 1 calc R . P A 1
C83 C 0.2535(9) 0.6144(8) 0.1967(11) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H83 H 0.275688 0.658649 0.237530 0.121 Uiso 0.629(14) 1 calc R . P A 1
C88 C 0.2219(9) 0.5482(10) 0.2335(9) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H88 H 0.222596 0.547198 0.299506 0.121 Uiso 0.629(14) 1 calc R . P A 1
C87 C 0.1894(8) 0.4834(8) 0.1738(11) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H87 H 0.167838 0.438111 0.199007 0.121 Uiso 0.629(14) 1 calc R . P A 1
C86 C 0.1884(8) 0.4848(7) 0.0773(10) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H86 H 0.166173 0.440476 0.036530 0.121 Uiso 0.629(14) 1 calc R . P A 1
C89 C -0.0209(9) 0.9265(11) 0.6993(12) 0.129(3) Uani 0.606(14) 1 d . . P B 1
H89 H -0.012088 0.908863 0.640457 0.154 Uiso 0.606(14) 1 calc R . P B 1
C94 C 0.0022(10) 1.0042(10) 0.7337(15) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H94 H 0.026746 1.039582 0.698350 0.154 Uiso 0.606(14) 1 calc R . P B 1
C93 C -0.0107(10) 1.0300(7) 0.8198(15) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H93 H 0.005097 1.083110 0.843293 0.154 Uiso 0.606(14) 1 calc R . P B 1
C92 C -0.0466(10) 0.9782(11) 0.8715(12) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H92 H -0.055388 0.995921 0.930342 0.154 Uiso 0.606(14) 1 calc R . P B 1
C91 C -0.0697(8) 0.9006(10) 0.8371(14) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H91 H -0.094223 0.865202 0.872451 0.154 Uiso 0.606(14) 1 calc R . P B 1
C90 C -0.0568(9) 0.8747(8) 0.7510(15) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H90 H -0.072574 0.821672 0.727509 0.154 Uiso 0.606(14) 1 calc R . P B 1
C88A C 0.2570(14) 0.5592(16) 0.0245(16) 0.101(2) Uani 0.371(14) 1 d . . P A 2
H88A H 0.272437 0.562482 -0.033562 0.121 Uiso 0.371(14) 1 calc R . P A 2
C87A C 0.2578(14) 0.6285(13) 0.080(2) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H87A H 0.273784 0.679125 0.059381 0.121 Uiso 0.371(14) 1 calc R . P A 2
C86A C 0.2352(16) 0.6238(14) 0.165(2) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H86A H 0.235773 0.671129 0.202388 0.121 Uiso 0.371(14) 1 calc R . P A 2
C85A C 0.2118(14) 0.5497(17) 0.1944(16) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H85A H 0.196414 0.546489 0.252452 0.121 Uiso 0.371(14) 1 calc R . P A 2
C84A C 0.2110(13) 0.4804(13) 0.1392(18) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H84A H 0.195066 0.429846 0.159511 0.121 Uiso 0.371(14) 1 calc R . P A 2
C83A C 0.2336(15) 0.4852(13) 0.0542(17) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H83A H 0.233077 0.437841 0.016504 0.121 Uiso 0.371(14) 1 calc R . P A 2
C91A C -0.0745(13) 0.9484(16) 0.9089(19) 0.129(3) Uani 0.394(14) 1 d . . P B 2
H91A H -0.100339 0.935668 0.957007 0.154 Uiso 0.394(14) 1 calc R . P B 2
C90A C -0.0566(14) 0.8870(11) 0.852(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H90A H -0.070253 0.832365 0.861347 0.154 Uiso 0.394(14) 1 calc R . P B 2
C89A C -0.0187(15) 0.9057(14) 0.782(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H89A H -0.006532 0.863733 0.742728 0.154 Uiso 0.394(14) 1 calc R . P B 2
C94A C 0.0012(15) 0.9857(16) 0.768(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H94A H 0.027103 0.998403 0.719768 0.154 Uiso 0.394(14) 1 calc R . P B 2
C93A C -0.0166(16) 1.0470(11) 0.825(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H93A H -0.002981 1.101705 0.815428 0.154 Uiso 0.394(14) 1 calc R . P B 2
C92A C -0.0545(16) 1.0284(14) 0.895(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H92A H -0.066703 1.070340 0.934047 0.154 Uiso 0.394(14) 1 calc R . P 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'
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
P1 Fe1 P2 106.38(5) . . ?
P3 Fe1 P1 96.68(5) . . ?
P3 Fe1 P2 96.90(5) . . ?
N1 Fe1 P1 83.68(14) . . ?
N1 Fe1 P2 159.42(14) . . ?
N1 Fe1 P3 99.73(13) . . ?
N2 Fe1 P1 160.86(14) . . ?
N2 Fe1 P2 83.40(13) . . ?
N2 Fe1 P3 98.43(13) . . ?
N2 Fe1 N1 82.26(19) . . ?
C8 P1 Fe1 101.26(18) . . ?
C8 P1 C9 100.8(2) . . ?
C8 P1 C15 105.0(2) . . ?
C9 P1 Fe1 119.61(17) . . ?
C15 P1 Fe1 122.85(17) . . ?
C15 P1 C9 104.0(2) . . ?
C26 P2 Fe1 101.02(17) . . ?
C26 P2 C27 102.0(2) . . ?
C26 P2 C33 104.7(2) . . ?
C27 P2 Fe1 117.49(16) . . ?
C27 P2 C33 101.7(2) . . ?
C33 P2 Fe1 126.63(17) . . ?
C39 P3 Fe1 112.6(2) . . ?
C39 P3 C41 100.6(3) . . ?
C40 P3 Fe1 112.7(2) . . ?
C40 P3 C39 100.6(3) . . ?
C40 P3 C41 101.2(3) . . ?
C41 P3 Fe1 125.76(19) . . ?
C1 N1 Fe1 117.0(3) . . ?
C3 N1 Fe1 125.1(3) . . ?
C3 N1 C1 117.6(4) . . ?
C2 N2 Fe1 117.8(3) . . ?
C21 N2 Fe1 124.3(3) . . ?
C21 N2 C2 116.2(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(4) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 109.7(4) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 125.5(5) . . ?
N1 C3 C8 116.9(5) . . ?
C8 C3 C4 117.6(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(6) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 P1 112.6(4) . . ?
C7 C8 P1 126.2(4) . . ?
C7 C8 C3 121.0(5) . . ?
C10 C9 P1 117.1(4) . . ?
C14 C9 P1 125.3(4) . . ?
C14 C9 C10 117.6(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(6) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(6) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 120.3(6) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 119.4(4) . . ?
C20 C15 P1 122.0(4) . . ?
C20 C15 C16 117.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
N2 C21 C22 125.3(5) . . ?
N2 C21 C26 117.0(4) . . ?
C22 C21 C26 117.7(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 P2 111.9(4) . . ?
C25 C26 P2 127.3(4) . . ?
C25 C26 C21 120.7(5) . . ?
C28 C27 P2 118.4(4) . . ?
C32 C27 P2 122.9(4) . . ?
C32 C27 C28 118.5(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.3(6) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P2 119.6(4) . . ?
C38 C33 P2 121.1(4) . . ?
C38 C33 C34 118.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(7) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 119.4(7) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
P3 C39 H39A 109.5 . . ?
P3 C39 H39B 109.5 . . ?
P3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P3 C40 H40A 109.5 . . ?
P3 C40 H40B 109.5 . . ?
P3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P3 C41 H41A 109.5 . . ?
P3 C41 H41B 109.5 . . ?
P3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P4 Fe2 P5 106.01(6) . . ?
P6 Fe2 P4 96.66(6) . . ?
P6 Fe2 P5 96.44(6) . . ?
N3 Fe2 P4 83.30(14) . . ?
N3 Fe2 P5 159.80(14) . . ?
N3 Fe2 P6 100.28(14) . . ?
N4 Fe2 P4 159.27(15) . . ?
N4 Fe2 P5 83.62(15) . . ?
N4 Fe2 P6 100.49(14) . . ?
N4 Fe2 N3 82.3(2) . . ?
C67 P4 Fe2 101.59(17) . . ?
C67 P4 C68 100.8(2) . . ?
C67 P4 C74 104.4(2) . . ?
C68 P4 Fe2 117.47(17) . . ?
C74 P4 Fe2 125.04(18) . . ?
C74 P4 C68 104.0(2) . . ?
C49 P5 Fe2 100.9(2) . . ?
C49 P5 C50 103.2(3) . . ?
C49 P5 C56 103.9(3) . . ?
C50 P5 Fe2 116.31(19) . . ?
C56 P5 Fe2 125.1(2) . . ?
C56 P5 C50 104.4(3) . . ?
C80 P6 Fe2 112.1(2) . . ?
C80 P6 C81 101.8(4) . . ?
C80 P6 C82 101.5(3) . . ?
C81 P6 Fe2 112.3(2) . . ?
C82 P6 Fe2 124.4(2) . . ?
C82 P6 C81 102.0(3) . . ?
C42 N3 Fe2 116.9(4) . . ?
C62 N3 Fe2 124.9(3) . . ?
C62 N3 C42 117.2(5) . . ?
C43 N4 Fe2 117.8(4) . . ?
C44 N4 Fe2 125.0(4) . . ?
C44 N4 C43 116.9(5) . . ?
N3 C42 H42A 109.7 . . ?
N3 C42 H42B 109.7 . . ?
N3 C42 C43 109.6(5) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
N4 C43 C42 110.5(4) . . ?
N4 C43 H43A 109.6 . . ?
N4 C43 H43B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N4 C44 C45 125.9(6) . . ?
N4 C44 C49 117.2(5) . . ?
C49 C44 C45 116.9(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.8 . . ?
C48 C47 C46 118.3(6) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(6) . . ?
C49 C48 H48 119.1 . . ?
C44 C49 P5 112.4(4) . . ?
C48 C49 P5 126.9(5) . . ?
C48 C49 C44 120.6(5) . . ?
C51 C50 P5 121.4(5) . . ?
C55 C50 P5 122.0(5) . . ?
C55 C50 C51 116.4(6) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.5(6) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(7) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(6) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(7) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 121.5(7) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C57 C56 P5 120.3(5) . . ?
C57 C56 C61 116.7(6) . . ?
C61 C56 P5 122.6(5) . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(6) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.6(7) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118.3(7) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.6(8) . . ?
C61 C60 H60 119.2 . . ?
C56 C61 C60 120.9(7) . . ?
C56 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
N3 C62 C63 125.5(5) . . ?
N3 C62 C67 117.6(5) . . ?
C67 C62 C63 116.9(5) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.5(6) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119.1(6) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(5) . . ?
C67 C66 H66 120.0 . . ?
C62 C67 P4 111.6(4) . . ?
C66 C67 P4 126.7(4) . . ?
C66 C67 C62 121.6(5) . . ?
C69 C68 P4 116.3(4) . . ?
C73 C68 P4 125.7(4) . . ?
C73 C68 C69 117.9(5) . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.3(7) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 118.8 . . ?
C71 C70 C69 122.3(7) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 H71 120.9 . . ?
C72 C71 C70 118.2(6) . . ?
C72 C71 H71 120.9 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.5(7) . . ?
C73 C72 H72 119.7 . . ?
C68 C73 C72 121.8(7) . . ?
C68 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C75 C74 P4 121.0(5) . . ?
C75 C74 C79 118.3(6) . . ?
C79 C74 P4 120.4(4) . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.9(7) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.9(8) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.3(6) . . ?
C78 C77 H77 120.3 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.7(7) . . ?
C79 C78 H78 119.7 . . ?
C74 C79 H79 119.6 . . ?
C78 C79 C74 120.7(6) . . ?
C78 C79 H79 119.6 . . ?
P6 C80 H80A 109.5 . . ?
P6 C80 H80B 109.5 . . ?
P6 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
P6 C81 H81A 109.5 . . ?
P6 C81 H81B 109.5 . . ?
P6 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
P6 C82 H82A 109.5 . . ?
P6 C82 H82B 109.5 . . ?
P6 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C88 120.0 . . ?
C88 C83 H83 120.0 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C94 C89 H89 120.0 . . ?
C94 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C94 H94 120.0 . . ?
C89 C94 C93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C87A C88A C83A 120.0 . . ?
C83A C88A H88A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C88A C83A H83A 120.0 . . ?
C84A C83A C88A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C90A C89A C94A 120.0 . . ?
C94A C89A H89A 120.0 . . ?
C89A C94A H94A 120.0 . . ?
C89A C94A C93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A C91A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
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 P1 2.2156(15) . ?
Fe1 P2 2.2176(14) . ?
Fe1 P3 2.1552(14) . ?
Fe1 N1 1.915(4) . ?
Fe1 N2 1.905(4) . ?
P1 C8 1.817(5) . ?
P1 C9 1.848(5) . ?
P1 C15 1.837(5) . ?
P2 C26 1.815(5) . ?
P2 C27 1.834(5) . ?
P2 C33 1.835(5) . ?
P3 C39 1.827(6) . ?
P3 C40 1.822(6) . ?
P3 C41 1.827(5) . ?
N1 C1 1.461(6) . ?
N1 C3 1.373(7) . ?
N2 C2 1.459(7) . ?
N2 C21 1.376(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.502(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.422(8) . ?
C3 C8 1.409(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(8) . ?
C9 C10 1.394(7) . ?
C9 C14 1.370(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(8) . ?
C15 C20 1.392(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(7) . ?
C21 C26 1.411(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(7) . ?
C27 C28 1.391(7) . ?
C27 C32 1.391(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C33 C38 1.384(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(9) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Fe2 P4 2.2103(14) . ?
Fe2 P5 2.2140(16) . ?
Fe2 P6 2.1544(14) . ?
Fe2 N3 1.913(5) . ?
Fe2 N4 1.902(4) . ?
P4 C67 1.820(5) . ?
P4 C68 1.844(5) . ?
P4 C74 1.832(5) . ?
P5 C49 1.801(6) . ?
P5 C50 1.852(6) . ?
P5 C56 1.842(6) . ?
P6 C80 1.811(7) . ?
P6 C81 1.843(7) . ?
P6 C82 1.838(6) . ?
N3 C42 1.465(6) . ?
N3 C62 1.363(7) . ?
N4 C43 1.453(7) . ?
N4 C44 1.357(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.506(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.425(8) . ?
C44 C49 1.408(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(9) . ?
C50 C51 1.389(9) . ?
C50 C55 1.385(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.356(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(8) . ?
C56 C61 1.381(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.403(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.341(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.351(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.416(8) . ?
C62 C67 1.404(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.371(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.395(8) . ?
C68 C69 1.375(8) . ?
C68 C73 1.372(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.345(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.376(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(9) . ?
C74 C79 1.394(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.380(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(8) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C84 1.3900 . ?
C85 C86 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C89 H89 0.9500 . ?
C89 C94 1.3900 . ?
C89 C90 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C88A H88A 0.9500 . ?
C88A C87A 1.3900 . ?
C88A C83A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C91A H91A 0.9500 . ?
C91A C90A 1.3900 . ?
C91A C92A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.629(17)
2 0.371(17)
