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#$Date: 2025-09-04 12:50:03 +0300 (Thu, 04 Sep 2025) $
#$Revision: 302004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/55/1575598.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_1575598
loop_
_publ_author_name
'Karnbrock, Simon B. H.'
'Köster, Jan F'
'Becker, Isabelle'
'Golz, Christopher'
'Meyer, Franc'
'Gimferrer, Martí'
'Alcarazo, Manuel'
_publ_section_title
;
 Bis(amidophenolate)-supported pnictoranides: Lewis acid-induced
 electromerism in a bismuth complex.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14178
_journal_page_last               14185
_journal_paper_doi               10.1039/d5sc03374h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C41 H49 Fe N2 O4 P'
_chemical_formula_sum            'C41 H49 Fe N2 O4 P'
_chemical_formula_weight         720.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-18
_audit_creation_method
;FinalCif V151 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.942(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2137(10)
_cell_length_b                   22.3307(12)
_cell_length_c                   15.4939(15)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.470
_cell_measurement_theta_min      2.202
_cell_volume                     3730.6(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            107045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_min         2.097
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8954.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         11366
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0350
_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)+(0.0505P)²+1.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10201
_reflns_number_total             11366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03374h3.cif
_cod_data_source_block           mo_1238_cg_0m
_cod_database_code               1575598
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.937
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C31 \\sim C23-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 C23-C32 \\sim C23-C32A
 with sigma of 0.04
 C23-C33 \\sim C23-C33A
 with sigma of 0.04
 C23-C34 \\sim C23-C34A
 with sigma of 0.04
3. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C31A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F), C32A(H32D,H32E,H32F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.54499(2) 0.26162(2) 0.13686(2) 0.02025(5) Uani 1 1 d . . . . .
P1 P 0.51766(3) 0.25245(2) 0.27505(2) 0.01737(6) Uani 1 1 d . . . . .
O1 O 0.54319(8) 0.17754(4) 0.29765(6) 0.02174(16) Uani 1 1 d . . . . .
O2 O 0.65863(8) 0.25985(3) 0.35012(6) 0.01948(15) Uani 1 1 d . . . . .
O3 O 0.75161(11) 0.17822(6) 0.18382(8) 0.0443(3) Uani 1 1 d . . . . .
O4 O 0.70574(12) 0.36658(6) 0.18173(9) 0.0509(3) Uani 1 1 d . . . . .
N1 N 0.36299(9) 0.23827(4) 0.27423(7) 0.01859(18) Uani 1 1 d . . . . .
N2 N 0.48661(9) 0.32681(4) 0.30673(7) 0.02099(18) Uani 1 1 d . . . . .
C1 C 0.44447(10) 0.14526(5) 0.30755(7) 0.01852(19) Uani 1 1 d . . . . .
C2 C 0.45025(10) 0.08571(5) 0.33485(8) 0.0196(2) Uani 1 1 d . . . . .
C3 C 0.33963(11) 0.06179(5) 0.34658(8) 0.0229(2) Uani 1 1 d . . . . .
H3 H 0.338963 0.020947 0.363604 0.027 Uiso 1 1 calc R U . . .
C4 C 0.23081(10) 0.09505(5) 0.33447(8) 0.0225(2) Uani 1 1 d . . . . .
C5 C 0.23003(10) 0.15534(5) 0.30841(8) 0.0212(2) Uani 1 1 d . . . . .
H5 H 0.157546 0.179068 0.300729 0.025 Uiso 1 1 calc R U . . .
C6 C 0.33680(10) 0.17964(5) 0.29408(7) 0.01828(19) Uani 1 1 d . . . . .
C7 C 0.11431(11) 0.06820(6) 0.35303(9) 0.0292(3) Uani 1 1 d . . . . .
C8 C 0.11539(14) -0.00109(7) 0.35067(13) 0.0423(4) Uani 1 1 d . . . . .
H8A H 0.121077 -0.014631 0.291771 0.063 Uiso 1 1 calc R U . . .
H8B H 0.038828 -0.016466 0.361357 0.063 Uiso 1 1 calc R U . . .
H8C H 0.186942 -0.016045 0.397402 0.063 Uiso 1 1 calc R U . . .
C9 C 0.10991(15) 0.08846(9) 0.44634(12) 0.0439(4) Uani 1 1 d . . . . .
H9A H 0.183752 0.073848 0.491301 0.066 Uiso 1 1 calc R U . . .
H9B H 0.035417 0.072218 0.459193 0.066 Uiso 1 1 calc R U . . .
H9C H 0.107759 0.132299 0.448360 0.066 Uiso 1 1 calc R U . . .
C10 C -0.00248(13) 0.08874(8) 0.28226(12) 0.0418(4) Uani 1 1 d . . . . .
H10A H -0.011600 0.132204 0.286530 0.063 Uiso 1 1 calc R U . . .
H10B H -0.075163 0.068749 0.292540 0.063 Uiso 1 1 calc R U . . .
H10C H 0.004490 0.078446 0.222349 0.063 Uiso 1 1 calc R U . . .
C11 C 0.57150(11) 0.05021(5) 0.35433(9) 0.0238(2) Uani 1 1 d . . . . .
C12 C 0.55304(13) -0.01595(5) 0.37509(10) 0.0289(3) Uani 1 1 d . . . . .
H12A H 0.490452 -0.033847 0.324724 0.043 Uiso 1 1 calc R U . . .
H12B H 0.525209 -0.018686 0.429643 0.043 Uiso 1 1 calc R U . . .
H12C H 0.631680 -0.037468 0.384132 0.043 Uiso 1 1 calc R U . . .
C13 C 0.66482(13) 0.07816(6) 0.43586(11) 0.0356(3) Uani 1 1 d . . . . .
H13A H 0.632630 0.075183 0.488455 0.053 Uiso 1 1 calc R U . . .
H13B H 0.677458 0.120382 0.423532 0.053 Uiso 1 1 calc R U . . .
H13C H 0.743976 0.056765 0.447665 0.053 Uiso 1 1 calc R U . . .
C14 C 0.62589(15) 0.05234(6) 0.27343(12) 0.0368(3) Uani 1 1 d . . . . .
H14A H 0.702973 0.029125 0.286947 0.055 Uiso 1 1 calc R U . . .
H14B H 0.643220 0.094000 0.261041 0.055 Uiso 1 1 calc R U . . .
H14C H 0.566130 0.035262 0.220742 0.055 Uiso 1 1 calc R U . . .
C15 C 0.28837(10) 0.28910(5) 0.26683(8) 0.01846(19) Uani 1 1 d . . . . .
C16 C 0.36175(10) 0.34130(5) 0.28633(8) 0.0196(2) Uani 1 1 d . . . . .
C17 C 0.30557(11) 0.39717(5) 0.27986(9) 0.0248(2) Uani 1 1 d . . . . .
H17 H 0.354322 0.432473 0.293942 0.030 Uiso 1 1 calc R U . . .
C18 C 0.17639(11) 0.40064(6) 0.25236(9) 0.0273(2) Uani 1 1 d . . . . .
H18 H 0.137232 0.438656 0.248369 0.033 Uiso 1 1 calc R U . . .
C19 C 0.10436(11) 0.34955(6) 0.23078(9) 0.0257(2) Uani 1 1 d . . . . .
H19 H 0.016595 0.352935 0.210953 0.031 Uiso 1 1 calc R U . . .
C20 C 0.15996(10) 0.29292(5) 0.23798(8) 0.0220(2) Uani 1 1 d . . . . .
H20 H 0.110728 0.257795 0.223384 0.026 Uiso 1 1 calc R U . . .
C21 C 0.59056(10) 0.35708(5) 0.35744(9) 0.0228(2) Uani 1 1 d . . . . .
C22 C 0.60669(11) 0.41645(6) 0.38576(11) 0.0307(3) Uani 1 1 d . . . . .
H22 H 0.539782 0.444032 0.369051 0.037 Uiso 1 1 calc R U . . .
C23 C 0.72277(12) 0.43494(6) 0.43914(12) 0.0372(3) Uani 1 1 d D . . . .
C24 C 0.81843(12) 0.39288(6) 0.46357(12) 0.0367(3) Uani 1 1 d . . . . .
H24 H 0.896586 0.405818 0.500401 0.044 Uiso 1 1 calc R U . . .
C25 C 0.80566(11) 0.33259(6) 0.43681(10) 0.0276(3) Uani 1 1 d . . . . .
C26 C 0.68965(10) 0.31681(5) 0.38225(9) 0.0221(2) Uani 1 1 d . . . . .
C27 C 0.91196(11) 0.28725(6) 0.46453(10) 0.0296(3) Uani 1 1 d . . . . .
C28 C 0.87580(12) 0.23550(6) 0.51684(10) 0.0281(2) Uani 1 1 d . . . . .
H28A H 0.800825 0.216069 0.479715 0.042 Uiso 1 1 calc R U . . .
H28B H 0.859782 0.250948 0.571797 0.042 Uiso 1 1 calc R U . . .
H28C H 0.943616 0.206325 0.532528 0.042 Uiso 1 1 calc R U . . .
C29 C 1.03009(14) 0.31551(8) 0.52452(17) 0.0579(6) Uani 1 1 d . . . . .
H29A H 1.093712 0.284564 0.544276 0.087 Uiso 1 1 calc R U . . .
H29B H 1.011934 0.333758 0.577037 0.087 Uiso 1 1 calc R U . . .
H29C H 1.060284 0.346326 0.490689 0.087 Uiso 1 1 calc R U . . .
C30 C 0.94051(17) 0.26198(9) 0.37988(13) 0.0502(5) Uani 1 1 d . . . . .
H30A H 0.958498 0.295041 0.343792 0.075 Uiso 1 1 calc R U . . .
H30B H 0.868631 0.239475 0.344463 0.075 Uiso 1 1 calc R U . . .
H30C H 1.012581 0.235336 0.397521 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7516(8) 0.5005(4) 0.4511(4) 0.0254(14) Uani 0.398(4) 1 d D . P A 1
C32 C 0.7943(5) 0.50247(18) 0.5533(3) 0.0375(9) Uani 0.398(4) 1 d D . P A 1
H32A H 0.816544 0.543654 0.573193 0.056 Uiso 0.398(4) 1 calc R U P A 1
H32B H 0.866825 0.476470 0.574950 0.056 Uiso 0.398(4) 1 calc R U P A 1
H32C H 0.727168 0.488533 0.577525 0.056 Uiso 0.398(4) 1 calc R U P A 1
C33 C 0.6402(4) 0.54106(15) 0.4185(3) 0.0416(11) Uani 0.398(4) 1 d D . P A 1
H33A H 0.571559 0.525916 0.440018 0.062 Uiso 0.398(4) 1 calc R U P A 1
H33B H 0.615202 0.541863 0.352685 0.062 Uiso 0.398(4) 1 calc R U P A 1
H33C H 0.661765 0.581668 0.441485 0.062 Uiso 0.398(4) 1 calc R U P A 1
C34 C 0.8522(4) 0.52140(16) 0.4088(3) 0.0357(9) Uani 0.398(4) 1 d D . P A 1
H34A H 0.880172 0.561545 0.430916 0.053 Uiso 0.398(4) 1 calc R U P A 1
H34B H 0.818620 0.522496 0.343407 0.053 Uiso 0.398(4) 1 calc R U P A 1
H34C H 0.922350 0.493555 0.424999 0.053 Uiso 0.398(4) 1 calc R U P A 1
C35 C 0.67050(13) 0.21103(6) 0.16771(9) 0.0301(3) Uani 1 1 d . . . . .
C36 C 0.64281(12) 0.32573(6) 0.16806(9) 0.0288(3) Uani 1 1 d . . . . .
C37 C 0.46754(15) 0.20924(7) 0.02258(11) 0.0369(3) Uani 1 1 d . . . . .
H37 H 0.499184 0.171792 0.009840 0.044 Uiso 1 1 calc R U . . .
C38 C 0.37939(13) 0.21773(7) 0.07203(10) 0.0339(3) Uani 1 1 d . . . . .
H38 H 0.342872 0.187148 0.098990 0.041 Uiso 1 1 calc R U . . .
C39 C 0.35564(12) 0.27991(7) 0.07397(9) 0.0290(3) Uani 1 1 d . . . . .
H39 H 0.299690 0.298437 0.101974 0.035 Uiso 1 1 calc R U . . .
C40 C 0.42997(13) 0.30958(7) 0.02682(9) 0.0295(3) Uani 1 1 d . . . . .
H40 H 0.432340 0.351587 0.017706 0.035 Uiso 1 1 calc R U . . .
C41 C 0.50035(14) 0.26614(7) -0.00457(9) 0.0325(3) Uani 1 1 d . . . . .
H41 H 0.558641 0.273744 -0.037640 0.039 Uiso 1 1 calc R U . . .
C34A C 0.7680(3) 0.53590(10) 0.39525(18) 0.0385(7) Uani 0.602(4) 1 d D . P A 2
H34D H 0.693975 0.533362 0.344009 0.058 Uiso 0.602(4) 1 calc R U P A 2
H34E H 0.838870 0.518405 0.378825 0.058 Uiso 0.602(4) 1 calc R U P A 2
H34F H 0.785470 0.577964 0.412015 0.058 Uiso 0.602(4) 1 calc R U P A 2
C31A C 0.7452(6) 0.5009(2) 0.4760(3) 0.0284(10) Uani 0.602(4) 1 d D . P A 2
C33A C 0.6336(2) 0.52936(12) 0.4996(2) 0.0447(8) Uani 0.602(4) 1 d D . P A 2
H33D H 0.653538 0.570749 0.519331 0.067 Uiso 0.602(4) 1 calc R U P A 2
H33E H 0.614169 0.506441 0.547940 0.067 Uiso 0.602(4) 1 calc R U P A 2
H33F H 0.561785 0.529032 0.446536 0.067 Uiso 0.602(4) 1 calc R U P A 2
C32A C 0.8573(3) 0.51049(12) 0.55762(18) 0.0344(6) Uani 0.602(4) 1 d D . P A 2
H32D H 0.932937 0.497675 0.542896 0.052 Uiso 0.602(4) 1 calc R U P A 2
H32E H 0.846599 0.486872 0.608292 0.052 Uiso 0.602(4) 1 calc R U P A 2
H32F H 0.863865 0.553018 0.573837 0.052 Uiso 0.602(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C35 Fe1 P1 89.48(4) . . ?
C35 Fe1 C36 93.15(7) . . ?
C35 Fe1 C37 89.21(7) . . ?
C35 Fe1 C38 111.47(7) . . ?
C35 Fe1 C39 150.67(7) . . ?
C35 Fe1 C40 143.46(6) . . ?
C35 Fe1 C41 104.82(6) . . ?
C36 Fe1 P1 92.83(4) . . ?
C36 Fe1 C37 139.01(6) . . ?
C36 Fe1 C38 154.31(6) . . ?
C36 Fe1 C39 115.66(6) . . ?
C36 Fe1 C40 90.31(6) . . ?
C36 Fe1 C41 101.26(6) . . ?
C37 Fe1 P1 128.13(5) . . ?
C37 Fe1 C39 65.77(6) . . ?
C37 Fe1 C40 65.47(6) . . ?
C37 Fe1 C41 39.35(6) . . ?
C38 Fe1 P1 94.53(4) . . ?
C38 Fe1 C37 39.55(6) . . ?
C38 Fe1 C39 39.25(6) . . ?
C38 Fe1 C40 65.69(6) . . ?
C38 Fe1 C41 66.35(6) . . ?
C39 Fe1 P1 94.23(4) . . ?
C39 Fe1 C40 38.97(5) . . ?
C40 Fe1 P1 126.68(4) . . ?
C41 Fe1 P1 159.17(4) . . ?
C41 Fe1 C39 65.89(5) . . ?
C41 Fe1 C40 39.12(5) . . ?
O1 P1 Fe1 102.92(3) . . ?
O1 P1 N1 86.27(4) . . ?
O1 P1 N2 151.73(5) . . ?
O2 P1 Fe1 107.38(3) . . ?
O2 P1 O1 83.28(4) . . ?
O2 P1 N1 139.00(5) . . ?
O2 P1 N2 86.36(4) . . ?
N1 P1 Fe1 113.60(4) . . ?
N1 P1 N2 84.47(4) . . ?
N2 P1 Fe1 105.27(4) . . ?
C1 O1 P1 116.27(7) . . ?
C26 O2 P1 115.74(7) . . ?
C6 N1 P1 115.74(7) . . ?
C6 N1 C15 128.58(9) . . ?
C15 N1 P1 114.93(7) . . ?
C16 N2 P1 114.44(8) . . ?
C16 N2 C21 130.80(10) . . ?
C21 N2 P1 114.18(8) . . ?
O1 C1 C2 124.58(10) . . ?
O1 C1 C6 112.79(9) . . ?
C2 C1 C6 122.45(10) . . ?
C1 C2 C3 115.65(10) . . ?
C1 C2 C11 121.30(10) . . ?
C3 C2 C11 123.00(10) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.33(11) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 118.98(10) . . ?
C3 C4 C7 121.63(11) . . ?
C5 C4 C7 119.33(11) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.92(10) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C1 108.85(9) . . ?
C5 C6 N1 130.25(10) . . ?
C5 C6 C1 120.64(10) . . ?
C4 C7 C8 111.93(12) . . ?
C9 C7 C4 108.17(11) . . ?
C9 C7 C8 108.71(13) . . ?
C9 C7 C10 110.22(13) . . ?
C10 C7 C4 110.72(11) . . ?
C10 C7 C8 107.08(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C12 112.05(10) . . ?
C2 C11 C13 108.65(10) . . ?
C2 C11 C14 110.66(11) . . ?
C13 C11 C12 108.61(11) . . ?
C13 C11 C14 108.96(12) . . ?
C14 C11 C12 107.85(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 110.67(9) . . ?
C20 C15 N1 128.44(10) . . ?
C20 C15 C16 120.70(10) . . ?
N2 C16 C15 110.43(9) . . ?
N2 C16 C17 129.49(11) . . ?
C17 C16 C15 120.02(10) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.97(11) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.06(11) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.48(11) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 118.74(11) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N2 C21 C22 131.12(11) . . ?
N2 C21 C26 108.82(10) . . ?
C22 C21 C26 120.05(11) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.10(11) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C31 119.7(3) . . ?
C22 C23 C31A 121.3(2) . . ?
C24 C23 C22 118.83(13) . . ?
C24 C23 C31 119.9(3) . . ?
C24 C23 C31A 119.8(3) . . ?
C23 C24 H24 118.1 . . ?
C23 C24 C25 123.77(13) . . ?
C25 C24 H24 118.1 . . ?
C24 C25 C27 122.84(12) . . ?
C26 C25 C24 115.19(11) . . ?
C26 C25 C27 121.97(11) . . ?
O2 C26 C21 113.09(10) . . ?
O2 C26 C25 123.83(10) . . ?
C25 C26 C21 123.03(11) . . ?
C25 C27 C30 109.33(12) . . ?
C28 C27 C25 110.41(10) . . ?
C28 C27 C29 107.53(13) . . ?
C28 C27 C30 108.78(12) . . ?
C29 C27 C25 112.00(12) . . ?
C29 C27 C30 108.71(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 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 . . ?
C23 C31 C32 98.7(5) . . ?
C23 C31 C33 114.4(5) . . ?
C23 C31 C34 113.9(5) . . ?
C32 C31 C34 112.3(6) . . ?
C33 C31 C32 109.0(5) . . ?
C33 C31 C34 108.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 Fe1 177.01(13) . . ?
O4 C36 Fe1 175.05(13) . . ?
Fe1 C37 H37 125.0 . . ?
C38 C37 Fe1 70.05(8) . . ?
C38 C37 H37 125.8 . . ?
C41 C37 Fe1 70.75(8) . . ?
C41 C37 H37 125.8 . . ?
C41 C37 C38 108.43(13) . . ?
Fe1 C38 H38 123.9 . . ?
C37 C38 Fe1 70.40(8) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 Fe1 71.23(8) . . ?
C39 C38 C37 107.78(13) . . ?
C39 C38 H38 126.1 . . ?
Fe1 C39 H39 125.3 . . ?
C38 C39 Fe1 69.51(8) . . ?
C38 C39 H39 126.1 . . ?
C40 C39 Fe1 70.71(7) . . ?
C40 C39 C38 107.90(12) . . ?
C40 C39 H39 126.1 . . ?
Fe1 C40 H40 125.6 . . ?
C39 C40 Fe1 70.32(7) . . ?
C39 C40 H40 125.7 . . ?
C39 C40 C41 108.60(13) . . ?
C41 C40 Fe1 69.99(8) . . ?
C41 C40 H40 125.7 . . ?
Fe1 C41 H41 124.5 . . ?
C37 C41 Fe1 69.90(8) . . ?
C37 C41 H41 126.4 . . ?
C40 C41 Fe1 70.89(7) . . ?
C40 C41 C37 107.27(13) . . ?
C40 C41 H41 126.4 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
C34A C31A C23 102.9(3) . . ?
C33A C31A C23 114.4(4) . . ?
C33A C31A C34A 108.0(4) . . ?
C32A C31A C23 116.2(4) . . ?
C32A C31A C34A 108.4(4) . . ?
C32A C31A C33A 106.5(3) . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2540(4) . ?
Fe1 C35 1.7651(13) . ?
Fe1 C36 1.7875(14) . ?
Fe1 C37 2.1007(15) . ?
Fe1 C38 2.0961(14) . ?
Fe1 C39 2.1187(13) . ?
Fe1 C40 2.1237(13) . ?
Fe1 C41 2.1120(14) . ?
P1 O1 1.7170(8) . ?
P1 O2 1.6938(9) . ?
P1 N1 1.7597(10) . ?
P1 N2 1.7925(10) . ?
O1 C1 1.3645(13) . ?
O2 C26 1.3754(14) . ?
O3 C35 1.1409(16) . ?
O4 C36 1.1370(18) . ?
N1 C6 1.3943(14) . ?
N1 C15 1.3961(13) . ?
N2 C16 1.3863(14) . ?
N2 C21 1.3891(15) . ?
C1 C2 1.3915(15) . ?
C1 C6 1.3974(15) . ?
C2 C3 1.4075(16) . ?
C2 C11 1.5307(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3964(17) . ?
C4 C5 1.4049(16) . ?
C4 C7 1.5347(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3869(15) . ?
C7 C8 1.548(2) . ?
C7 C9 1.529(2) . ?
C7 C10 1.5295(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5381(17) . ?
C11 C13 1.5343(19) . ?
C11 C14 1.5380(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4110(15) . ?
C15 C20 1.3881(15) . ?
C16 C17 1.3888(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3953(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3846(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.4009(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3927(17) . ?
C21 C26 1.3988(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3991(18) . ?
C23 C24 1.3974(18) . ?
C23 C31 1.501(8) . ?
C23 C31A 1.576(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.4044(19) . ?
C25 C26 1.3882(17) . ?
C25 C27 1.5328(17) . ?
C27 C28 1.5287(18) . ?
C27 C29 1.530(2) . ?
C27 C30 1.540(2) . ?
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 1.523(7) . ?
C31 C33 1.513(9) . ?
C31 C34 1.524(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.420(2) . ?
C37 C41 1.419(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.416(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.4150(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.418(2) . ?
C41 H41 0.9500 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C34A C31A 1.554(5) . ?
C31A C33A 1.534(6) . ?
C31A C32A 1.533(6) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
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 P1 O1 C1 -115.92(8) . . . . ?
Fe1 P1 O2 C26 92.89(8) . . . . ?
Fe1 P1 N1 C6 104.93(8) . . . . ?
Fe1 P1 N1 C15 -84.08(8) . . . . ?
Fe1 P1 N2 C16 92.98(8) . . . . ?
Fe1 P1 N2 C21 -94.78(8) . . . . ?
Fe1 C37 C38 C39 61.78(10) . . . . ?
Fe1 C37 C41 C40 -61.38(10) . . . . ?
Fe1 C38 C39 C40 60.57(9) . . . . ?
Fe1 C39 C40 C41 59.75(10) . . . . ?
Fe1 C40 C41 C37 60.74(10) . . . . ?
P1 O1 C1 C2 -173.18(9) . . . . ?
P1 O1 C1 C6 2.10(13) . . . . ?
P1 O2 C26 C21 9.38(13) . . . . ?
P1 O2 C26 C25 -173.13(10) . . . . ?
P1 N1 C6 C1 -1.81(12) . . . . ?
P1 N1 C6 C5 172.24(10) . . . . ?
P1 N1 C15 C16 -16.18(12) . . . . ?
P1 N1 C15 C20 158.83(10) . . . . ?
P1 N2 C16 C15 15.35(12) . . . . ?
P1 N2 C16 C17 -161.85(11) . . . . ?
P1 N2 C21 C22 172.00(13) . . . . ?
P1 N2 C21 C26 -9.46(13) . . . . ?
O1 P1 O2 C26 -165.63(8) . . . . ?
O1 P1 N1 C6 2.46(9) . . . . ?
O1 P1 N1 C15 173.45(9) . . . . ?
O1 P1 N2 C16 -91.45(12) . . . . ?
O1 P1 N2 C21 80.79(12) . . . . ?
O1 C1 C2 C3 175.95(11) . . . . ?
O1 C1 C2 C11 -1.56(18) . . . . ?
O1 C1 C6 N1 -0.14(13) . . . . ?
O1 C1 C6 C5 -174.87(10) . . . . ?
O2 P1 O1 C1 137.73(9) . . . . ?
O2 P1 N1 C6 -72.84(11) . . . . ?
O2 P1 N1 C15 98.14(9) . . . . ?
O2 P1 N2 C16 -159.99(9) . . . . ?
O2 P1 N2 C21 12.25(9) . . . . ?
N1 P1 O1 C1 -2.55(9) . . . . ?
N1 P1 O2 C26 -89.24(10) . . . . ?
N1 P1 N2 C16 -20.01(9) . . . . ?
N1 P1 N2 C21 152.23(9) . . . . ?
N1 C15 C16 N2 0.28(13) . . . . ?
N1 C15 C16 C17 177.79(11) . . . . ?
N1 C15 C20 C19 -176.20(11) . . . . ?
N2 P1 O1 C1 68.47(13) . . . . ?
N2 P1 O2 C26 -11.98(8) . . . . ?
N2 P1 N1 C6 -150.80(9) . . . . ?
N2 P1 N1 C15 20.18(9) . . . . ?
N2 C16 C17 C18 175.81(12) . . . . ?
N2 C21 C22 C23 178.31(14) . . . . ?
N2 C21 C26 O2 0.45(14) . . . . ?
N2 C21 C26 C25 -177.06(12) . . . . ?
C1 C2 C3 C4 -1.69(18) . . . . ?
C1 C2 C11 C12 -174.85(11) . . . . ?
C1 C2 C11 C13 65.15(15) . . . . ?
C1 C2 C11 C14 -54.45(15) . . . . ?
C2 C1 C6 N1 175.25(10) . . . . ?
C2 C1 C6 C5 0.53(18) . . . . ?
C2 C3 C4 C5 0.64(19) . . . . ?
C2 C3 C4 C7 -176.54(12) . . . . ?
C3 C2 C11 C12 7.83(17) . . . . ?
C3 C2 C11 C13 -112.17(13) . . . . ?
C3 C2 C11 C14 128.24(12) . . . . ?
C3 C4 C5 C6 1.07(18) . . . . ?
C3 C4 C7 C8 -21.16(18) . . . . ?
C3 C4 C7 C9 98.58(15) . . . . ?
C3 C4 C7 C10 -140.55(14) . . . . ?
C4 C5 C6 N1 -175.09(12) . . . . ?
C4 C5 C6 C1 -1.64(17) . . . . ?
C5 C4 C7 C8 161.67(12) . . . . ?
C5 C4 C7 C9 -78.59(15) . . . . ?
C5 C4 C7 C10 42.28(18) . . . . ?
C6 N1 C15 C16 153.42(11) . . . . ?
C6 N1 C15 C20 -31.57(19) . . . . ?
C6 C1 C2 C3 1.10(17) . . . . ?
C6 C1 C2 C11 -176.41(11) . . . . ?
C7 C4 C5 C6 178.31(11) . . . . ?
C11 C2 C3 C4 175.77(11) . . . . ?
C15 N1 C6 C1 -171.34(11) . . . . ?
C15 N1 C6 C5 2.7(2) . . . . ?
C15 C16 C17 C18 -1.16(18) . . . . ?
C16 N2 C21 C22 -17.3(2) . . . . ?
C16 N2 C21 C26 161.20(12) . . . . ?
C16 C15 C20 C19 -1.63(18) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C18 C19 C20 C15 -0.19(19) . . . . ?
C20 C15 C16 N2 -175.17(11) . . . . ?
C20 C15 C16 C17 2.33(17) . . . . ?
C21 N2 C16 C15 -155.29(12) . . . . ?
C21 N2 C16 C17 27.5(2) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C21 C22 C23 C31 164.8(3) . . . . ?
C21 C22 C23 C31A -177.8(2) . . . . ?
C22 C21 C26 O2 179.18(12) . . . . ?
C22 C21 C26 C25 1.7(2) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C31 C32 127.6(4) . . . . ?
C22 C23 C31 C33 12.0(6) . . . . ?
C22 C23 C31 C34 -113.2(5) . . . . ?
C22 C23 C31A C34A -82.3(4) . . . . ?
C22 C23 C31A C33A 34.6(4) . . . . ?
C22 C23 C31A C32A 159.4(3) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C23 C24 C25 C27 -179.96(15) . . . . ?
C24 C23 C31 C32 -66.8(5) . . . . ?
C24 C23 C31 C33 177.6(3) . . . . ?
C24 C23 C31 C34 52.4(6) . . . . ?
C24 C23 C31A C34A 101.0(3) . . . . ?
C24 C23 C31A C33A -142.1(3) . . . . ?
C24 C23 C31A C32A -17.3(5) . . . . ?
C24 C25 C26 O2 -179.17(13) . . . . ?
C24 C25 C26 C21 -1.9(2) . . . . ?
C24 C25 C27 C28 120.47(15) . . . . ?
C24 C25 C27 C29 0.7(2) . . . . ?
C24 C25 C27 C30 -119.88(17) . . . . ?
C26 C21 C22 C23 -0.1(2) . . . . ?
C26 C25 C27 C28 -60.27(18) . . . . ?
C26 C25 C27 C29 179.94(15) . . . . ?
C26 C25 C27 C30 59.38(17) . . . . ?
C27 C25 C26 O2 1.5(2) . . . . ?
C27 C25 C26 C21 178.76(12) . . . . ?
C31 C23 C24 C25 -165.0(3) . . . . ?
C37 C38 C39 Fe1 -61.25(10) . . . . ?
C37 C38 C39 C40 -0.68(16) . . . . ?
C38 C37 C41 Fe1 60.18(10) . . . . ?
C38 C37 C41 C40 -1.20(17) . . . . ?
C38 C39 C40 Fe1 -59.82(9) . . . . ?
C38 C39 C40 C41 -0.07(15) . . . . ?
C39 C40 C41 Fe1 -59.96(9) . . . . ?
C39 C40 C41 C37 0.78(16) . . . . ?
C41 C37 C38 Fe1 -60.62(10) . . . . ?
C41 C37 C38 C39 1.17(17) . . . . ?
C31A C23 C24 C25 177.5(2) . . . . ?
