#------------------------------------------------------------------------------
#$Date: 2020-05-20 01:43:33 +0300 (Wed, 20 May 2020) $
#$Revision: 252178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135002.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_4135002
loop_
_publ_author_name
'Arnett, Charles H.'
'Agapie, Theodor'
_publ_section_title
;
 Activation of an Open Shell, Carbyne-Bridged Diiron Complex Toward
 Binding of Dinitrogen.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01896
_journal_year                    2020
_chemical_formula_moiety         'C55 H78 Fe2 N4 P6'
_chemical_formula_sum            'C55 H78 Fe2 N4 P6'
_chemical_formula_weight         1092.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.123(3)
_cell_length_b                   17.599(3)
_cell_length_c                   18.209(2)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      79.36
_cell_measurement_theta_min      2.51
_cell_volume                     5519.4(15)
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.69
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.705
_diffrn_reflns_theta_min         3.004
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS HB'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1228 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.6463.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         11649
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0633
_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)+(0.1135P)²+0.3246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8711
_reflns_number_total             11649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01896_si_001.cif
_cod_data_source_block           v19456
_cod_original_cell_volume        5519.0(15)
_cod_database_code               4135002
_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   0.642
_shelx_estimated_absorpt_t_min   0.301
_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
 Fe2-H3 \\sim Fe2-H2
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C47(H47), C44(H44), C50(H50), C21(H21), C18(H18), C53(H53), C28(H28), C24(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C35(H35), C30(H30), C8(H8), C14(H14), C36(H36), C34(H34), C7(H7),
 C5(H5), C42(H42), C39(H39), C33(H33), C13(H13), C10(H10), C41(H41), C9(H9),
 C15(H15), C16(H16), C4(H4)
3.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C46(H46A,H46B,H46C), C23(H23A,H23B,H23C), C51(H51A,
 H51B,H51C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C54(H54A,H54B,H54C),
 C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe2 Fe 0.22119(3) 0.34356(3) 0.64547(3) 0.03439(16) Uani 1 1 d D . . . .
Fe1 Fe 0.30741(3) 0.22609(3) 0.38071(3) 0.03462(16) Uani 1 1 d . . . . .
P5 P 0.28019(5) 0.43097(5) 0.72524(5) 0.0335(2) Uani 1 1 d . . . . .
P6 P 0.11591(5) 0.29310(5) 0.56799(5) 0.0342(2) Uani 1 1 d . . . . .
P4 P 0.22235(5) 0.42124(5) 0.55266(5) 0.0308(2) Uani 1 1 d . . . . .
P1 P 0.37374(5) 0.31554(5) 0.35586(5) 0.0314(2) Uani 1 1 d . . . . .
P3 P 0.24126(6) 0.22887(6) 0.25578(5) 0.0400(2) Uani 1 1 d . . . . .
P2 P 0.42055(6) 0.16710(5) 0.42904(5) 0.0365(2) Uani 1 1 d . . . . .
N1 N 0.2502(2) 0.15243(18) 0.40786(19) 0.0432(8) Uani 1 1 d . . . . .
N3 N 0.3002(2) 0.27692(17) 0.66349(19) 0.0409(7) Uani 1 1 d . . . . .
C31 C 0.29366(19) 0.43700(19) 0.49995(18) 0.0316(7) Uani 1 1 d . . . . .
C40 C 0.0367(2) 0.4516(2) 0.3540(2) 0.0404(8) Uani 1 1 d . . . . .
H40 H 0.022513 0.483568 0.309719 0.049 Uiso 1 1 calc R U . . .
N2 N 0.2161(2) 0.1058(2) 0.4230(2) 0.0574(10) Uani 1 1 d . . . . .
C2 C 0.31091(19) 0.37961(18) 0.45289(18) 0.0293(7) Uani 1 1 d . . . . .
C32 C 0.2186(2) 0.51767(19) 0.5934(2) 0.0327(7) Uani 1 1 d . . . . .
C37 C 0.2503(2) 0.5225(2) 0.6746(2) 0.0345(7) Uani 1 1 d . . . . .
N4 N 0.3510(3) 0.2377(2) 0.6828(2) 0.0574(10) Uani 1 1 d . . . . .
C38 C 0.1303(2) 0.41202(19) 0.47325(19) 0.0322(7) Uani 1 1 d . . . . .
C35 C 0.2204(2) 0.6563(2) 0.6682(2) 0.0387(8) Uani 1 1 d . . . . .
H35 H 0.221231 0.703510 0.693747 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3340(2) 0.50591(19) 0.50731(19) 0.0328(7) Uani 1 1 d . . . . .
H30 H 0.321914 0.545320 0.537343 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2585(2) 0.4458(2) 0.8178(2) 0.0424(9) Uani 1 1 d . . . . .
H47 H 0.284172 0.493980 0.841935 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6092(2) 0.3175(2) 0.3816(2) 0.0453(9) Uani 1 1 d . . . . .
H8 H 0.646809 0.349292 0.370654 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3357(3) 0.4280(3) 0.1463(2) 0.0558(11) Uani 1 1 d . . . . .
H14 H 0.355267 0.469819 0.125042 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2504(2) 0.5913(2) 0.7104(2) 0.0375(8) Uani 1 1 d . . . . .
H36 H 0.271442 0.594584 0.765000 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3666(2) 0.39656(19) 0.41521(18) 0.0319(7) Uani 1 1 d . . . . .
C12 C 0.3392(2) 0.3481(2) 0.2550(2) 0.0373(8) Uani 1 1 d . . . . .
C43 C 0.0794(2) 0.3564(2) 0.4828(2) 0.0343(7) Uani 1 1 d . . . . .
C34 C 0.1894(2) 0.6514(2) 0.5887(2) 0.0384(8) Uani 1 1 d . . . . .
H34 H 0.168282 0.695422 0.559417 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5325(2) 0.3409(2) 0.3620(2) 0.0394(8) Uani 1 1 d . . . . .
H7 H 0.517883 0.389253 0.338884 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3909(2) 0.5189(2) 0.4725(2) 0.0350(8) Uani 1 1 d . . . . .
H5 H 0.418747 0.565496 0.480891 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3893(2) 0.4329(2) 0.7589(2) 0.0379(8) Uani 1 1 d . . . . .
H44 H 0.406864 0.383970 0.786718 0.045 Uiso 1 1 calc R U . . .
C42 C 0.0061(2) 0.3511(2) 0.4281(2) 0.0401(8) Uani 1 1 d . . . . .
H42 H -0.029524 0.314021 0.434532 0.048 Uiso 1 1 calc R U . . .
C39 C 0.1088(2) 0.4575(2) 0.40742(19) 0.0354(8) Uani 1 1 d . . . . .
H39 H 0.144847 0.493302 0.399446 0.042 Uiso 1 1 calc R U . . .
C50 C 0.1210(2) 0.2003(2) 0.5193(2) 0.0394(8) Uani 1 1 d . . . . .
H50 H 0.151946 0.210516 0.483455 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4770(2) 0.2940(2) 0.3760(2) 0.0344(7) Uani 1 1 d . . . . .
C33 C 0.1889(2) 0.5823(2) 0.5516(2) 0.0355(8) Uani 1 1 d . . . . .
H33 H 0.167960 0.579531 0.496899 0.043 Uiso 1 1 calc R U . . .
C1 C 0.2787(2) 0.3019(2) 0.4418(2) 0.0345(8) Uani 1 1 d . . . . .
C13 C 0.3678(3) 0.4099(2) 0.2244(2) 0.0463(9) Uani 1 1 d . . . . .
H13 H 0.409100 0.439565 0.256562 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5760(2) 0.2012(3) 0.4310(2) 0.0487(10) Uani 1 1 d . . . . .
H10 H 0.591323 0.153385 0.455231 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4469(2) 0.0679(2) 0.4099(2) 0.0445(9) Uani 1 1 d . . . . .
H21 H 0.495419 0.053423 0.451606 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2792(2) 0.3047(2) 0.2082(2) 0.0411(9) Uani 1 1 d . . . . .
C52 C 0.1673(3) 0.1418(2) 0.5771(2) 0.0455(9) Uani 1 1 d . . . . .
H52A H 0.215929 0.164704 0.609178 0.068 Uiso 1 1 calc R U . . .
H52B H 0.178971 0.098102 0.549163 0.068 Uiso 1 1 calc R U . . .
H52C H 0.136802 0.124890 0.610017 0.068 Uiso 1 1 calc R U . . .
C55 C 0.0023(3) 0.3618(3) 0.6202(3) 0.0513(10) Uani 1 1 d . . . . .
H55A H 0.042938 0.382837 0.664495 0.077 Uiso 1 1 calc R U . . .
H55B H -0.045786 0.356050 0.633602 0.077 Uiso 1 1 calc R U . . .
H55C H -0.006794 0.396223 0.575988 0.077 Uiso 1 1 calc R U . . .
C41 C -0.0156(2) 0.3986(2) 0.3649(2) 0.0424(9) Uani 1 1 d . . . . .
H41 H -0.066280 0.395048 0.328831 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6310(2) 0.2484(3) 0.4170(3) 0.0506(10) Uani 1 1 d . . . . .
H9 H 0.683892 0.233184 0.431785 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4980(2) 0.2231(2) 0.4097(2) 0.0385(8) Uani 1 1 d . . . . .
C45 C 0.4207(2) 0.4343(2) 0.6904(2) 0.0429(9) Uani 1 1 d . . . . .
H45A H 0.397639 0.392599 0.655120 0.064 Uiso 1 1 calc R U . . .
H45B H 0.477272 0.428410 0.708990 0.064 Uiso 1 1 calc R U . . .
H45C H 0.407406 0.482882 0.663150 0.064 Uiso 1 1 calc R U . . .
C48 C 0.2928(3) 0.3796(2) 0.8734(2) 0.0508(11) Uani 1 1 d . . . . .
H48A H 0.272028 0.331405 0.848610 0.076 Uiso 1 1 calc R U . . .
H48B H 0.278600 0.385732 0.920852 0.076 Uiso 1 1 calc R U . . .
H48C H 0.349431 0.379701 0.886203 0.076 Uiso 1 1 calc R U . . .
C49 C 0.1716(3) 0.4531(3) 0.8048(2) 0.0517(10) Uani 1 1 d . . . . .
H49A H 0.150284 0.493350 0.766908 0.078 Uiso 1 1 calc R U . . .
H49B H 0.162640 0.465865 0.853694 0.078 Uiso 1 1 calc R U . . .
H49C H 0.146041 0.404832 0.785321 0.078 Uiso 1 1 calc R U . . .
C46 C 0.4271(2) 0.4967(2) 0.8154(2) 0.0478(10) Uani 1 1 d . . . . .
H46A H 0.410877 0.546048 0.790655 0.072 Uiso 1 1 calc R U . . .
H46B H 0.483681 0.492234 0.829855 0.072 Uiso 1 1 calc R U . . .
H46C H 0.410777 0.492655 0.861767 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2755(3) 0.3849(3) 0.1001(2) 0.0570(12) Uani 1 1 d . . . . .
H15 H 0.253359 0.397424 0.047064 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2472(3) 0.3240(3) 0.1302(2) 0.0533(11) Uani 1 1 d . . . . .
H16 H 0.205632 0.294881 0.097764 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4622(3) 0.0609(3) 0.3320(3) 0.0582(12) Uani 1 1 d . . . . .
H23A H 0.415703 0.076328 0.290386 0.087 Uiso 1 1 calc R U . . .
H23B H 0.474998 0.008112 0.323988 0.087 Uiso 1 1 calc R U . . .
H23C H 0.505736 0.093911 0.331825 0.087 Uiso 1 1 calc R U . . .
C51 C 0.0448(3) 0.1650(2) 0.4694(3) 0.0542(11) Uani 1 1 d . . . . .
H51A H 0.012965 0.151238 0.502175 0.081 Uiso 1 1 calc R U . . .
H51B H 0.055883 0.119428 0.443834 0.081 Uiso 1 1 calc R U . . .
H51C H 0.016602 0.201827 0.430349 0.081 Uiso 1 1 calc R U . . .
C18 C 0.4598(3) 0.1702(2) 0.5380(2) 0.0477(10) Uani 1 1 d . . . . .
H18 H 0.514011 0.150013 0.553393 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4071(2) 0.4640(2) 0.42553(19) 0.0353(8) Uani 1 1 d . . . . .
H4 H 0.445421 0.472560 0.400809 0.042 Uiso 1 1 calc R U . . .
C53 C 0.0279(2) 0.2843(2) 0.5993(2) 0.0428(9) Uani 1 1 d . . . . .
H53 H -0.014913 0.264014 0.554606 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4640(2) 0.2510(2) 0.5665(2) 0.0473(10) Uani 1 1 d . . . . .
H20A H 0.496300 0.281050 0.543027 0.071 Uiso 1 1 calc R U . . .
H20B H 0.486827 0.251803 0.622828 0.071 Uiso 1 1 calc R U . . .
H20C H 0.411607 0.272643 0.552027 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3832(3) 0.0125(2) 0.4120(3) 0.0574(11) Uani 1 1 d . . . . .
H22A H 0.376331 0.013651 0.463319 0.086 Uiso 1 1 calc R U . . .
H22B H 0.397757 -0.038930 0.401172 0.086 Uiso 1 1 calc R U . . .
H22C H 0.334473 0.027056 0.372966 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1396(3) 0.2648(4) 0.2349(3) 0.0690(16) Uani 1 1 d . . . . .
H28 H 0.113226 0.259033 0.178097 0.083 Uiso 1 1 calc R U . . .
C54 C 0.0388(3) 0.2296(3) 0.6668(3) 0.0584(12) Uani 1 1 d . . . . .
H54A H 0.044980 0.177817 0.649922 0.088 Uiso 1 1 calc R U . . .
H54B H -0.006792 0.231902 0.684820 0.088 Uiso 1 1 calc R U . . .
H54C H 0.085184 0.244061 0.709054 0.088 Uiso 1 1 calc R U . . .
C19 C 0.4139(4) 0.1208(3) 0.5770(3) 0.0688(15) Uani 1 1 d . . . . .
H19A H 0.358486 0.132666 0.555512 0.103 Uiso 1 1 calc R U . . .
H19B H 0.431246 0.130883 0.632683 0.103 Uiso 1 1 calc R U . . .
H19C H 0.422434 0.067148 0.567821 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2262(3) 0.1499(3) 0.1841(2) 0.0618(13) Uani 1 1 d . . . . .
H24 H 0.178944 0.161204 0.139548 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2949(4) 0.1427(3) 0.1546(3) 0.0845(19) Uani 1 1 d . . . . .
H26A H 0.294410 0.184721 0.119110 0.127 Uiso 1 1 calc R U . . .
H26B H 0.291832 0.094286 0.127183 0.127 Uiso 1 1 calc R U . . .
H26C H 0.342967 0.144398 0.198150 0.127 Uiso 1 1 calc R U . . .
C29 C 0.1382(4) 0.3500(4) 0.2545(3) 0.098(2) Uani 1 1 d . . . . .
H29A H 0.167024 0.358035 0.309165 0.146 Uiso 1 1 calc R U . . .
H29B H 0.084302 0.366556 0.244371 0.146 Uiso 1 1 calc R U . . .
H29C H 0.162292 0.379479 0.222406 0.146 Uiso 1 1 calc R U . . .
C25 C 0.2129(5) 0.0764(3) 0.2221(3) 0.114(3) Uani 1 1 d . . . . .
H25A H 0.257028 0.067028 0.268562 0.170 Uiso 1 1 calc R U . . .
H25B H 0.207963 0.034129 0.185841 0.170 Uiso 1 1 calc R U . . .
H25C H 0.165241 0.080649 0.236406 0.170 Uiso 1 1 calc R U . . .
C27 C 0.0932(3) 0.2197(6) 0.2764(4) 0.120(3) Uani 1 1 d . . . . .
H27A H 0.091311 0.166197 0.260910 0.180 Uiso 1 1 calc R U . . .
H27B H 0.040297 0.239965 0.262802 0.180 Uiso 1 1 calc R U . . .
H27C H 0.118041 0.223725 0.332385 0.180 Uiso 1 1 calc R U . . .
H1 H 0.245(2) 0.292(2) 0.467(2) 0.040(11) Uiso 1 1 d . . . . .
H3 H 0.199(2) 0.302(2) 0.709(2) 0.048(11) Uiso 1 1 d D . . . .
H2 H 0.155(2) 0.399(2) 0.645(3) 0.069(15) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
P5 Fe2 P6 151.36(5) . . ?
P5 Fe2 P4 87.28(4) . . ?
P5 Fe2 H3 91.1(15) . . ?
P5 Fe2 H2 77.1(18) . . ?
P6 Fe2 P4 88.36(4) . . ?
P6 Fe2 H3 85.0(15) . . ?
P6 Fe2 H2 74.3(18) . . ?
P4 Fe2 H3 163.0(16) . . ?
P4 Fe2 H2 78.0(17) . . ?
N3 Fe2 P5 98.19(11) . . ?
N3 Fe2 P6 109.83(11) . . ?
N3 Fe2 P4 110.55(11) . . ?
N3 Fe2 H3 86.4(16) . . ?
N3 Fe2 H2 170.2(17) . . ?
H3 Fe2 H2 85(2) . . ?
P1 Fe1 P3 85.75(4) . . ?
P1 Fe1 P2 85.22(4) . . ?
P3 Fe1 P2 123.68(5) . . ?
N1 Fe1 P1 176.20(11) . . ?
N1 Fe1 P3 97.04(11) . . ?
N1 Fe1 P2 95.32(11) . . ?
N1 Fe1 C1 93.34(16) . . ?
C1 Fe1 P1 83.13(12) . . ?
C1 Fe1 P3 115.09(11) . . ?
C1 Fe1 P2 118.72(11) . . ?
C37 P5 Fe2 106.17(12) . . ?
C37 P5 C47 102.53(17) . . ?
C37 P5 C44 105.15(17) . . ?
C47 P5 Fe2 120.59(14) . . ?
C47 P5 C44 101.46(18) . . ?
C44 P5 Fe2 118.93(12) . . ?
C43 P6 Fe2 108.01(12) . . ?
C43 P6 C50 100.63(16) . . ?
C43 P6 C53 100.92(17) . . ?
C50 P6 Fe2 119.97(13) . . ?
C53 P6 Fe2 119.81(14) . . ?
C53 P6 C50 104.25(18) . . ?
C31 P4 Fe2 132.20(11) . . ?
C31 P4 C32 100.80(15) . . ?
C32 P4 Fe2 104.63(11) . . ?
C38 P4 Fe2 109.17(12) . . ?
C38 P4 C31 102.32(15) . . ?
C38 P4 C32 104.86(16) . . ?
C3 P1 Fe1 107.85(12) . . ?
C3 P1 C12 106.52(16) . . ?
C3 P1 C6 107.50(16) . . ?
C12 P1 Fe1 114.00(13) . . ?
C6 P1 Fe1 114.66(13) . . ?
C6 P1 C12 105.86(17) . . ?
C17 P3 Fe1 109.71(12) . . ?
C17 P3 C28 98.5(2) . . ?
C17 P3 C24 101.9(2) . . ?
C28 P3 Fe1 113.58(15) . . ?
C24 P3 Fe1 127.96(17) . . ?
C24 P3 C28 100.9(2) . . ?
C21 P2 Fe1 128.31(14) . . ?
C21 P2 C18 100.86(18) . . ?
C11 P2 Fe1 109.87(12) . . ?
C11 P2 C21 102.14(18) . . ?
C11 P2 C18 97.22(18) . . ?
C18 P2 Fe1 113.69(14) . . ?
N2 N1 Fe1 177.7(3) . . ?
N4 N3 Fe2 172.4(3) . . ?
C2 C31 P4 121.7(3) . . ?
C30 C31 P4 120.5(3) . . ?
C30 C31 C2 117.8(3) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C31 C2 C1 126.1(3) . . ?
C3 C2 C31 117.8(3) . . ?
C3 C2 C1 116.1(3) . . ?
C37 C32 P4 114.7(2) . . ?
C33 C32 P4 126.0(3) . . ?
C33 C32 C37 119.3(3) . . ?
C32 C37 P5 115.5(2) . . ?
C36 C37 P5 125.0(3) . . ?
C36 C37 C32 119.2(3) . . ?
C43 C38 P4 115.9(3) . . ?
C39 C38 P4 124.5(3) . . ?
C39 C38 C43 119.6(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(3) . . ?
C31 C30 H30 118.7 . . ?
C5 C30 C31 122.6(3) . . ?
C5 C30 H30 118.7 . . ?
P5 C47 H47 108.4 . . ?
C48 C47 P5 109.4(3) . . ?
C48 C47 H47 108.4 . . ?
C49 C47 P5 111.7(3) . . ?
C49 C47 H47 108.4 . . ?
C49 C47 C48 110.6(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C2 C3 P1 108.4(2) . . ?
C4 C3 P1 128.6(3) . . ?
C4 C3 C2 123.0(3) . . ?
C13 C12 P1 126.1(3) . . ?
C17 C12 P1 113.6(3) . . ?
C17 C12 C13 120.2(3) . . ?
C38 C43 P6 116.7(3) . . ?
C38 C43 C42 118.6(3) . . ?
C42 C43 P6 124.7(3) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C30 C5 H5 120.0 . . ?
C4 C5 C30 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
P5 C44 H44 106.6 . . ?
C45 C44 P5 110.9(2) . . ?
C45 C44 H44 106.6 . . ?
C45 C44 C46 109.6(3) . . ?
C46 C44 P5 116.0(3) . . ?
C46 C44 H44 106.6 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.2(4) . . ?
C41 C42 H42 119.4 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
P6 C50 H50 105.8 . . ?
C52 C50 P6 111.1(3) . . ?
C52 C50 H50 105.8 . . ?
C52 C50 C51 109.7(3) . . ?
C51 C50 P6 117.8(3) . . ?
C51 C50 H50 105.8 . . ?
C7 C6 P1 126.5(3) . . ?
C7 C6 C11 120.2(3) . . ?
C11 C6 P1 113.3(3) . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
Fe1 C1 H1 121(3) . . ?
C2 C1 Fe1 124.0(3) . . ?
C2 C1 H1 115(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
P2 C21 H21 108.2 . . ?
C23 C21 P2 112.2(3) . . ?
C23 C21 H21 108.2 . . ?
C22 C21 P2 110.8(3) . . ?
C22 C21 H21 108.2 . . ?
C22 C21 C23 109.2(4) . . ?
C12 C17 P3 116.7(3) . . ?
C12 C17 C16 119.2(4) . . ?
C16 C17 P3 123.9(3) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C6 C11 P2 116.5(3) . . ?
C6 C11 C10 118.9(4) . . ?
C10 C11 P2 124.5(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C18 H18 107.4 . . ?
C20 C18 P2 110.5(3) . . ?
C20 C18 H18 107.4 . . ?
C20 C18 C19 110.8(4) . . ?
C19 C18 P2 113.0(3) . . ?
C19 C18 H18 107.4 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
P6 C53 H53 107.6 . . ?
C55 C53 P6 111.1(3) . . ?
C55 C53 H53 107.6 . . ?
C54 C53 P6 113.0(3) . . ?
C54 C53 C55 109.6(4) . . ?
C54 C53 H53 107.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 C28 H28 107.5 . . ?
C29 C28 P3 111.6(4) . . ?
C29 C28 H28 107.5 . . ?
C27 C28 P3 112.6(4) . . ?
C27 C28 H28 107.5 . . ?
C27 C28 C29 109.9(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P3 C24 H24 108.7 . . ?
C26 C24 P3 110.8(4) . . ?
C26 C24 H24 108.7 . . ?
C26 C24 C25 110.9(5) . . ?
C25 C24 P3 108.9(3) . . ?
C25 C24 H24 108.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Fe2 P5 2.1570(10) . ?
Fe2 P6 2.1781(11) . ?
Fe2 P4 2.1788(10) . ?
Fe2 N3 1.800(3) . ?
Fe2 H3 1.53(3) . ?
Fe2 H2 1.54(3) . ?
Fe1 P1 2.1132(11) . ?
Fe1 P3 2.2174(11) . ?
Fe1 P2 2.2211(11) . ?
Fe1 N1 1.821(3) . ?
Fe1 C1 1.911(4) . ?
P5 C37 1.850(4) . ?
P5 C47 1.865(4) . ?
P5 C44 1.879(4) . ?
P6 C43 1.856(4) . ?
P6 C50 1.874(4) . ?
P6 C53 1.859(4) . ?
P4 C31 1.855(4) . ?
P4 C32 1.862(3) . ?
P4 C38 1.843(3) . ?
P1 C3 1.818(3) . ?
P1 C12 1.838(4) . ?
P1 C6 1.832(4) . ?
P3 C17 1.837(4) . ?
P3 C28 1.871(5) . ?
P3 C24 1.867(4) . ?
P2 C21 1.870(4) . ?
P2 C11 1.836(4) . ?
P2 C18 1.889(4) . ?
N1 N2 1.113(5) . ?
N3 N4 1.115(5) . ?
C31 C2 1.421(5) . ?
C31 C30 1.401(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.370(5) . ?
C40 C41 1.388(6) . ?
C2 C3 1.417(5) . ?
C2 C1 1.475(5) . ?
C32 C37 1.413(5) . ?
C32 C33 1.382(5) . ?
C37 C36 1.375(5) . ?
C38 C43 1.393(5) . ?
C38 C39 1.393(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C35 C34 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C5 1.388(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.541(5) . ?
C47 C49 1.522(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(5) . ?
C8 C9 1.375(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.395(6) . ?
C14 C15 1.380(7) . ?
C36 H36 0.9500 . ?
C3 C4 1.377(5) . ?
C12 C13 1.394(6) . ?
C12 C17 1.384(5) . ?
C43 C42 1.394(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(5) . ?
C44 H44 1.0000 . ?
C44 C45 1.524(5) . ?
C44 C46 1.532(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(5) . ?
C39 H39 0.9500 . ?
C50 H50 1.0000 . ?
C50 C52 1.524(5) . ?
C50 C51 1.529(5) . ?
C6 C11 1.391(5) . ?
C33 H33 0.9500 . ?
C1 H1 0.89(4) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.381(6) . ?
C10 C11 1.399(5) . ?
C21 H21 1.0000 . ?
C21 C23 1.533(6) . ?
C21 C22 1.521(6) . ?
C17 C16 1.400(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C53 1.526(6) . ?
C41 H41 0.9500 . ?
C9 H9 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(7) . ?
C16 H16 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C20 1.507(6) . ?
C18 C19 1.522(7) . ?
C4 H4 0.9500 . ?
C53 H53 1.0000 . ?
C53 C54 1.525(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.544(8) . ?
C28 C27 1.519(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C26 1.506(8) . ?
C24 C25 1.521(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Fe2 P5 C37 C32 -18.5(3) . . . . ?
Fe2 P5 C37 C36 155.3(3) . . . . ?
Fe2 P5 C47 C48 71.9(3) . . . . ?
Fe2 P5 C47 C49 -50.9(3) . . . . ?
Fe2 P5 C44 C45 54.2(3) . . . . ?
Fe2 P5 C44 C46 179.9(2) . . . . ?
Fe2 P6 C43 C38 13.9(3) . . . . ?
Fe2 P6 C43 C42 -167.2(3) . . . . ?
Fe2 P6 C50 C52 48.6(3) . . . . ?
Fe2 P6 C50 C51 176.3(3) . . . . ?
Fe2 P6 C53 C55 57.8(3) . . . . ?
Fe2 P6 C53 C54 -65.8(3) . . . . ?
Fe2 P4 C31 C2 64.3(3) . . . . ?
Fe2 P4 C31 C30 -113.9(3) . . . . ?
Fe2 P4 C32 C37 27.3(3) . . . . ?
Fe2 P4 C32 C33 -153.3(3) . . . . ?
Fe2 P4 C38 C43 -3.7(3) . . . . ?
Fe2 P4 C38 C39 174.6(3) . . . . ?
Fe1 P1 C3 C2 -7.6(2) . . . . ?
Fe1 P1 C3 C4 171.5(3) . . . . ?
Fe1 P1 C12 C13 174.4(3) . . . . ?
Fe1 P1 C12 C17 -5.7(3) . . . . ?
Fe1 P1 C6 C7 177.1(3) . . . . ?
Fe1 P1 C6 C11 -4.0(3) . . . . ?
Fe1 P3 C17 C12 -1.5(3) . . . . ?
Fe1 P3 C17 C16 -176.3(3) . . . . ?
Fe1 P3 C28 C29 67.9(4) . . . . ?
Fe1 P3 C28 C27 -56.2(5) . . . . ?
Fe1 P3 C24 C26 -82.5(4) . . . . ?
Fe1 P3 C24 C25 39.8(6) . . . . ?
Fe1 P2 C21 C23 77.9(3) . . . . ?
Fe1 P2 C21 C22 -44.4(4) . . . . ?
Fe1 P2 C11 C6 5.7(3) . . . . ?
Fe1 P2 C11 C10 -178.5(3) . . . . ?
Fe1 P2 C18 C20 -54.0(3) . . . . ?
Fe1 P2 C18 C19 70.8(3) . . . . ?
P5 C37 C36 C35 -174.0(3) . . . . ?
P6 C43 C42 C41 -177.7(3) . . . . ?
P4 C31 C2 C3 -179.6(2) . . . . ?
P4 C31 C2 C1 -2.5(5) . . . . ?
P4 C31 C30 C5 176.4(3) . . . . ?
P4 C32 C37 P5 -5.9(4) . . . . ?
P4 C32 C37 C36 179.9(3) . . . . ?
P4 C32 C33 C34 180.0(3) . . . . ?
P4 C38 C43 P6 -6.6(4) . . . . ?
P4 C38 C43 C42 174.4(3) . . . . ?
P4 C38 C39 C40 -174.4(3) . . . . ?
P1 C3 C4 C5 178.6(3) . . . . ?
P1 C12 C13 C14 -180.0(3) . . . . ?
P1 C12 C17 P3 4.4(4) . . . . ?
P1 C12 C17 C16 179.4(3) . . . . ?
P1 C6 C11 P2 -1.3(4) . . . . ?
P1 C6 C11 C10 -177.3(3) . . . . ?
P3 C17 C16 C15 175.4(4) . . . . ?
C31 P4 C32 C37 -111.9(3) . . . . ?
C31 P4 C32 C33 67.6(3) . . . . ?
C31 P4 C38 C43 139.8(3) . . . . ?
C31 P4 C38 C39 -41.9(3) . . . . ?
C31 C2 C3 P1 -177.3(2) . . . . ?
C31 C2 C3 C4 3.5(5) . . . . ?
C31 C2 C1 Fe1 -177.5(3) . . . . ?
C31 C30 C5 C4 3.1(5) . . . . ?
C2 C31 C30 C5 -1.9(5) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C32 P4 C31 C2 -174.4(3) . . . . ?
C32 P4 C31 C30 7.4(3) . . . . ?
C32 P4 C38 C43 -115.3(3) . . . . ?
C32 P4 C38 C39 63.0(3) . . . . ?
C32 C37 C36 C35 -0.4(6) . . . . ?
C37 P5 C47 C48 -170.5(3) . . . . ?
C37 P5 C47 C49 66.7(3) . . . . ?
C37 P5 C44 C45 -64.5(3) . . . . ?
C37 P5 C44 C46 61.3(3) . . . . ?
C37 C32 C33 C34 -0.6(5) . . . . ?
C38 P4 C31 C2 -66.4(3) . . . . ?
C38 P4 C31 C30 115.4(3) . . . . ?
C38 P4 C32 C37 142.1(3) . . . . ?
C38 P4 C32 C33 -38.4(4) . . . . ?
C38 C43 C42 C41 1.3(6) . . . . ?
C35 C34 C33 C32 0.6(6) . . . . ?
C30 C31 C2 C3 -1.3(5) . . . . ?
C30 C31 C2 C1 175.8(3) . . . . ?
C30 C5 C4 C3 -0.9(5) . . . . ?
C47 P5 C37 C32 -145.9(3) . . . . ?
C47 P5 C37 C36 27.9(4) . . . . ?
C47 P5 C44 C45 -171.0(3) . . . . ?
C47 P5 C44 C46 -45.3(3) . . . . ?
C8 C7 C6 P1 178.8(3) . . . . ?
C8 C7 C6 C11 -0.1(5) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C36 C35 C34 C33 -0.5(6) . . . . ?
C3 P1 C12 C13 55.6(4) . . . . ?
C3 P1 C12 C17 -124.5(3) . . . . ?
C3 P1 C6 C7 -63.0(4) . . . . ?
C3 P1 C6 C11 115.9(3) . . . . ?
C3 C2 C1 Fe1 -0.3(4) . . . . ?
C12 P1 C3 C2 115.2(2) . . . . ?
C12 P1 C3 C4 -65.7(4) . . . . ?
C12 P1 C6 C7 50.5(4) . . . . ?
C12 P1 C6 C11 -130.6(3) . . . . ?
C12 C17 C16 C15 0.7(7) . . . . ?
C43 P6 C50 C52 166.7(3) . . . . ?
C43 P6 C50 C51 -65.6(3) . . . . ?
C43 P6 C53 C55 -60.4(3) . . . . ?
C43 P6 C53 C54 175.9(3) . . . . ?
C43 C38 C39 C40 3.9(5) . . . . ?
C43 C42 C41 C40 1.6(6) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C7 C6 C11 P2 177.7(3) . . . . ?
C7 C6 C11 C10 1.7(5) . . . . ?
C44 P5 C37 C32 108.4(3) . . . . ?
C44 P5 C37 C36 -77.8(4) . . . . ?
C44 P5 C47 C48 -62.0(3) . . . . ?
C44 P5 C47 C49 175.2(3) . . . . ?
C39 C40 C41 C42 -1.7(6) . . . . ?
C39 C38 C43 P6 175.1(3) . . . . ?
C39 C38 C43 C42 -4.0(5) . . . . ?
C50 P6 C43 C38 -112.7(3) . . . . ?
C50 P6 C43 C42 66.3(4) . . . . ?
C50 P6 C53 C55 -164.5(3) . . . . ?
C50 P6 C53 C54 71.8(3) . . . . ?
C6 P1 C3 C2 -131.7(2) . . . . ?
C6 P1 C3 C4 47.4(4) . . . . ?
C6 P1 C12 C13 -58.6(4) . . . . ?
C6 P1 C12 C17 121.3(3) . . . . ?
C33 C32 C37 P5 174.7(3) . . . . ?
C33 C32 C37 C36 0.5(5) . . . . ?
C1 C2 C3 P1 5.3(4) . . . . ?
C1 C2 C3 C4 -173.9(3) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C13 C12 C17 P3 -175.8(3) . . . . ?
C13 C12 C17 C16 -0.7(6) . . . . ?
C21 P2 C11 C6 144.4(3) . . . . ?
C21 P2 C11 C10 -39.8(4) . . . . ?
C21 P2 C18 C20 165.3(3) . . . . ?
C21 P2 C18 C19 -69.8(4) . . . . ?
C17 P3 C28 C29 -48.0(4) . . . . ?
C17 P3 C28 C27 -172.2(4) . . . . ?
C17 P3 C24 C26 44.5(4) . . . . ?
C17 P3 C24 C25 166.7(5) . . . . ?
C17 C12 C13 C14 0.2(6) . . . . ?
C41 C40 C39 C38 -1.0(6) . . . . ?
C9 C8 C7 C6 -1.7(6) . . . . ?
C9 C10 C11 P2 -177.2(3) . . . . ?
C9 C10 C11 C6 -1.5(6) . . . . ?
C11 P2 C21 C23 -49.9(3) . . . . ?
C11 P2 C21 C22 -172.2(3) . . . . ?
C11 P2 C18 C20 61.4(3) . . . . ?
C11 P2 C18 C19 -173.7(3) . . . . ?
C11 C10 C9 C8 -0.2(6) . . . . ?
C15 C14 C13 C12 0.4(7) . . . . ?
C18 P2 C21 C23 -149.8(3) . . . . ?
C18 P2 C21 C22 87.8(3) . . . . ?
C18 P2 C11 C6 -112.8(3) . . . . ?
C18 P2 C11 C10 63.0(4) . . . . ?
C53 P6 C43 C38 140.4(3) . . . . ?
C53 P6 C43 C42 -40.7(4) . . . . ?
C53 P6 C50 C52 -89.0(3) . . . . ?
C53 P6 C50 C51 38.7(4) . . . . ?
C28 P3 C17 C12 117.4(3) . . . . ?
C28 P3 C17 C16 -57.4(4) . . . . ?
C28 P3 C24 C26 145.7(4) . . . . ?
C28 P3 C24 C25 -92.1(5) . . . . ?
C24 P3 C17 C12 -139.5(3) . . . . ?
C24 P3 C17 C16 45.7(4) . . . . ?
C24 P3 C28 C29 -152.0(4) . . . . ?
C24 P3 C28 C27 83.9(5) . . . . ?
