#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:46:39 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303778 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719358.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_7719358
loop_
_publ_author_name
'Pandey, Dilip K.'
'Gridneva, Tatiana'
'Khaskin, Eugene'
'Fayzullin, Robert R.'
'Vasylevskyi, Serhii'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Distinct reactivity of iron dihydride vs.
 iron(hydride)(borohydride) bearing the same bulky PNP ligand in
 hydrogenation of alkenes and alkynes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14809
_journal_page_last               14820
_journal_paper_doi               10.1039/d5dt01350j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C39 H53 Fe N P2, 1.5(C5 H12)'
_chemical_formula_sum            'C42.75 H62 Fe N P2'
_chemical_formula_weight         707.72
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.3880(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.84234(10)
_cell_length_b                   20.10737(11)
_cell_length_c                   23.79615(14)
_cell_measurement_reflns_used    40891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2280
_cell_measurement_theta_min      2.9670
_cell_volume                     8002.36(8)
_computing_cell_refinement       'CrysAlisPro 1.171.44.97a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.97a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.97a (Rigaku OD, 2025)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.519
_diffrn_reflns_theta_min         2.959
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.97a (Rigaku Oxford Diffraction, 2025).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       prism
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         16854
_refine_ls_number_restraints     1264
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0461
_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)+(0.0842P)²+4.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15171
_reflns_number_total             16854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01350j5.cif
_cod_data_source_block           rjk1485
_cod_depositor_comments
'Adding full bibliography for 7719355--7719358.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719358
_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   0.618
_shelx_estimated_absorpt_t_max   0.785
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
Fe1A Fe 0.61467(2) 0.36023(2) 0.72871(2) 0.03025(9) Uani 1 1 d . . . . .
P1A P 0.64549(3) 0.26629(3) 0.69346(3) 0.03404(12) Uani 1 1 d D . . . .
C21A C 0.56757(15) 0.22046(13) 0.63328(13) 0.0523(6) Uani 1 1 d D . . . .
H21A H 0.552109 0.250000 0.597229 0.063 Uiso 1 1 calc R U . . .
C22A C 0.49232(16) 0.21241(15) 0.64953(17) 0.0660(9) Uani 1 1 d D . . . .
H22A H 0.504692 0.185176 0.685797 0.099 Uiso 1 1 calc R U . . .
H22B H 0.450494 0.190611 0.616406 0.099 Uiso 1 1 calc R U . . .
H22C H 0.473553 0.256271 0.656809 0.099 Uiso 1 1 calc R U . . .
C23A C 0.5923(2) 0.15407(16) 0.61337(18) 0.0737(9) Uani 1 1 d D . . . .
H23A H 0.634037 0.161831 0.596143 0.111 Uiso 1 1 calc R U . . .
H23B H 0.545781 0.133494 0.583182 0.111 Uiso 1 1 calc R U . . .
H23C H 0.612830 0.124418 0.648060 0.111 Uiso 1 1 calc R U . . .
P2A P 0.61557(4) 0.46133(3) 0.76774(3) 0.04004(13) Uani 1 1 d D . . . .
C41A C 0.58878(17) 0.53455(12) 0.71690(12) 0.0500(6) Uani 1 1 d D U . . .
H41A H 0.608759 0.575335 0.741652 0.060 Uiso 0.840(6) 1 calc R U P A 1
H41B H 0.532663 0.525892 0.689727 0.060 Uiso 0.160(6) 1 calc R U P A 2
C42A C 0.4969(2) 0.54149(17) 0.68573(16) 0.0586(10) Uani 0.840(6) 1 d D U P A 1
H42A H 0.474198 0.498465 0.668851 0.088 Uiso 0.840(6) 1 calc R U P A 1
H42B H 0.485371 0.574506 0.653533 0.088 Uiso 0.840(6) 1 calc R U P A 1
H42C H 0.473106 0.555872 0.715141 0.088 Uiso 0.840(6) 1 calc R U P A 1
C43A C 0.6289(5) 0.5311(4) 0.6696(4) 0.0527(18) Uani 0.840(6) 1 d D U P A 1
H43A H 0.687088 0.529431 0.689565 0.079 Uiso 0.840(6) 1 calc R U P A 1
H43B H 0.614485 0.570547 0.643918 0.079 Uiso 0.840(6) 1 calc R U P A 1
H43C H 0.610860 0.491056 0.645137 0.079 Uiso 0.840(6) 1 calc R U P A 1
C42' C 0.639(3) 0.5338(14) 0.6754(18) 0.042(5) Uani 0.160(6) 1 d D U P A 2
H42D H 0.638647 0.488812 0.659586 0.062 Uiso 0.160(6) 1 calc R U P A 2
H42E H 0.615260 0.564814 0.642149 0.062 Uiso 0.160(6) 1 calc R U P A 2
H42F H 0.693651 0.547262 0.698225 0.062 Uiso 0.160(6) 1 calc R U P A 2
C43' C 0.5860(12) 0.6024(5) 0.7431(8) 0.061(5) Uani 0.160(6) 1 d D U P A 2
H43D H 0.550342 0.601254 0.766404 0.091 Uiso 0.160(6) 1 calc R U P A 2
H43E H 0.566046 0.634947 0.710586 0.091 Uiso 0.160(6) 1 calc R U P A 2
H43F H 0.639899 0.615178 0.769242 0.091 Uiso 0.160(6) 1 calc R U P A 2
N1A N 0.72824(10) 0.38731(9) 0.73219(9) 0.0353(4) Uani 1 1 d . . . . .
C11A C 0.71896(13) 0.29775(12) 0.65842(11) 0.0399(5) Uani 1 1 d . . . . .
C111 C 0.67259(16) 0.32407(14) 0.59461(11) 0.0495(6) Uani 1 1 d . . . . .
H11A H 0.651187 0.286466 0.567568 0.074 Uiso 1 1 calc R U . . .
H11B H 0.708768 0.349966 0.580175 0.074 Uiso 1 1 calc R U . . .
H11C H 0.628446 0.352437 0.595684 0.074 Uiso 1 1 calc R U . . .
C112 C 0.77920(16) 0.24469(14) 0.65301(13) 0.0527(6) Uani 1 1 d . . . . .
H11D H 0.816293 0.233250 0.693083 0.079 Uiso 1 1 calc R U . . .
H11E H 0.809300 0.262547 0.628920 0.079 Uiso 1 1 calc R U . . .
H11F H 0.750079 0.204769 0.633622 0.079 Uiso 1 1 calc R U . . .
C12A C 0.76247(13) 0.35601(12) 0.69648(11) 0.0393(5) Uani 1 1 d . . . . .
C13A C 0.83496(15) 0.37816(14) 0.69309(14) 0.0523(7) Uani 1 1 d . . . . .
H13A H 0.857682 0.356793 0.667200 0.063 Uiso 1 1 calc R U . . .
C14A C 0.87296(16) 0.43119(16) 0.72765(15) 0.0620(8) Uani 1 1 d . . . . .
H14A H 0.922675 0.446394 0.726218 0.074 Uiso 1 1 calc R U . . .
C15A C 0.83873(16) 0.46246(14) 0.76457(14) 0.0583(7) Uani 1 1 d . . . . .
H15A H 0.864813 0.499181 0.788546 0.070 Uiso 1 1 calc R U . . .
C16A C 0.76588(14) 0.43985(12) 0.76641(11) 0.0436(5) Uani 1 1 d . . . . .
C17A C 0.72680(16) 0.47035(12) 0.80789(12) 0.0471(6) Uani 1 1 d . . . . .
C171 C 0.7567(2) 0.54229(14) 0.82515(16) 0.0696(9) Uani 1 1 d . . . . .
H17A H 0.752508 0.567337 0.788851 0.104 Uiso 1 1 calc R U . . .
H17B H 0.812602 0.541326 0.852044 0.104 Uiso 1 1 calc R U . . .
H17C H 0.723893 0.563774 0.845480 0.104 Uiso 1 1 calc R U . . .
C172 C 0.75203(18) 0.42801(14) 0.86590(12) 0.0541(6) Uani 1 1 d . . . . .
H17D H 0.733539 0.449607 0.895628 0.081 Uiso 1 1 calc R U . . .
H17E H 0.810412 0.423994 0.882013 0.081 Uiso 1 1 calc R U . . .
H17F H 0.728096 0.383659 0.856750 0.081 Uiso 1 1 calc R U . . .
C31A C 0.70356(13) 0.20201(11) 0.74749(11) 0.0398(5) Uani 1 1 d . . . . .
H31A H 0.728360 0.171485 0.725730 0.048 Uiso 1 1 calc R U . . .
C32A C 0.65065(15) 0.16011(12) 0.77265(13) 0.0485(6) Uani 1 1 d . . . . .
H32A H 0.619038 0.189593 0.788521 0.073 Uiso 1 1 calc R U . . .
H32B H 0.684434 0.131498 0.804878 0.073 Uiso 1 1 calc R U . . .
H32C H 0.614665 0.132486 0.740636 0.073 Uiso 1 1 calc R U . . .
C33A C 0.77100(14) 0.23474(12) 0.79863(11) 0.0432(5) Uani 1 1 d . . . . .
H33A H 0.803981 0.261741 0.781980 0.065 Uiso 1 1 calc R U . . .
H33B H 0.804150 0.200250 0.824722 0.065 Uiso 1 1 calc R U . . .
H33C H 0.748060 0.263186 0.821931 0.065 Uiso 1 1 calc R U . . .
C51A C 0.56727(19) 0.47432(14) 0.82434(13) 0.0552(7) Uani 1 1 d . . . . .
H51A H 0.592495 0.441356 0.856929 0.066 Uiso 1 1 calc R U . . .
C52A C 0.4787(2) 0.4558(2) 0.79861(16) 0.0749(10) Uani 1 1 d . . . . .
H52A H 0.449651 0.489463 0.769326 0.112 Uiso 1 1 calc R U . . .
H52B H 0.456885 0.453754 0.831103 0.112 Uiso 1 1 calc R U . . .
H52C H 0.472738 0.412339 0.778905 0.112 Uiso 1 1 calc R U . . .
C53A C 0.5788(3) 0.54174(19) 0.8548(2) 0.1055(16) Uani 1 1 d . . . . .
H53A H 0.635407 0.547885 0.878920 0.158 Uiso 1 1 calc R U . . .
H53B H 0.546713 0.544139 0.880790 0.158 Uiso 1 1 calc R U . . .
H53C H 0.561810 0.576766 0.824317 0.158 Uiso 1 1 calc R U . . .
C61A C 0.53098(12) 0.38021(11) 0.65151(10) 0.0358(4) Uani 1 1 d D . . . .
C62A C 0.47696(12) 0.39249(11) 0.60487(10) 0.0370(5) Uani 1 1 d D . . . .
C63A C 0.41294(12) 0.41211(11) 0.55138(10) 0.0367(4) Uani 1 1 d D . . . .
C64A C 0.34595(15) 0.37168(15) 0.52562(11) 0.0504(6) Uani 1 1 d D . . . .
H64A H 0.342984 0.329598 0.542873 0.060 Uiso 1 1 calc R U . . .
C65A C 0.28384(17) 0.3925(2) 0.47510(12) 0.0724(10) Uani 1 1 d D . . . .
H65A H 0.238585 0.364567 0.458362 0.087 Uiso 1 1 calc R U . . .
C66A C 0.2865(2) 0.4519(2) 0.44921(14) 0.0842(13) Uani 1 1 d D . . . .
H66A H 0.243888 0.465262 0.414193 0.101 Uiso 1 1 calc R U . . .
C67A C 0.3510(2) 0.4925(2) 0.47395(15) 0.0800(11) Uani 1 1 d D . . . .
H67A H 0.352645 0.534649 0.456363 0.096 Uiso 1 1 calc R U . . .
C68A C 0.41408(18) 0.47295(14) 0.52439(12) 0.0563(7) Uani 1 1 d D . . . .
H68A H 0.458710 0.501660 0.540675 0.068 Uiso 1 1 calc R U . . .
C71A C 0.59185(12) 0.31897(10) 0.79560(10) 0.0345(4) Uani 1 1 d D . . . .
C72A C 0.56804(12) 0.29623(11) 0.83364(10) 0.0383(5) Uani 1 1 d D U . . .
C73A C 0.5368(3) 0.2713(2) 0.8782(2) 0.0419(10) Uani 0.722(9) 1 d D U P B 1
C74A C 0.5410(4) 0.2043(2) 0.8933(2) 0.0594(12) Uani 0.722(9) 1 d D U P B 1
H74A H 0.565468 0.173983 0.874332 0.071 Uiso 0.722(9) 1 calc R U P B 1
C75A C 0.5098(4) 0.1808(3) 0.9361(2) 0.0715(15) Uani 0.722(9) 1 d D U P B 1
H75A H 0.512257 0.134642 0.945044 0.086 Uiso 0.722(9) 1 calc R U P B 1
C76A C 0.4763(6) 0.2229(3) 0.9647(3) 0.0638(13) Uani 0.722(9) 1 d D U P B 1
H76A H 0.455930 0.206539 0.994039 0.077 Uiso 0.722(9) 1 calc R U P B 1
C77A C 0.4718(3) 0.2897(3) 0.9513(2) 0.0667(13) Uani 0.722(9) 1 d D U P B 1
H77A H 0.448421 0.319605 0.971329 0.080 Uiso 0.722(9) 1 calc R U P B 1
C78A C 0.5013(3) 0.3131(3) 0.9084(2) 0.0631(13) Uani 0.722(9) 1 d D U P B 1
H78A H 0.497279 0.359233 0.899237 0.076 Uiso 0.722(9) 1 calc R U P B 1
C73' C 0.5402(9) 0.2748(5) 0.8805(5) 0.045(2) Uani 0.278(9) 1 d D U P B 2
C74' C 0.5057(7) 0.2126(5) 0.8783(5) 0.049(2) Uani 0.278(9) 1 d D U P B 2
H74' H 0.499988 0.183570 0.845592 0.058 Uiso 0.278(9) 1 calc R U P B 2
C75' C 0.4792(7) 0.1931(6) 0.9247(5) 0.053(2) Uani 0.278(9) 1 d D U P B 2
H75' H 0.459118 0.149359 0.924725 0.064 Uiso 0.278(9) 1 calc R U P B 2
C76' C 0.4815(19) 0.2351(8) 0.9694(10) 0.062(3) Uani 0.278(9) 1 d D U P B 2
H76' H 0.459694 0.222181 0.998922 0.075 Uiso 0.278(9) 1 calc R U P B 2
C77' C 0.5157(12) 0.2967(6) 0.9721(5) 0.075(2) Uani 0.278(9) 1 d D U P B 2
H77' H 0.522729 0.324752 1.005654 0.090 Uiso 0.278(9) 1 calc R U P B 2
C78' C 0.5400(10) 0.3178(6) 0.9260(5) 0.063(2) Uani 0.278(9) 1 d D U P B 2
H78' H 0.556759 0.362590 0.925355 0.076 Uiso 0.278(9) 1 calc R U P B 2
Fe1B Fe 0.10347(2) 0.37191(2) 0.71053(2) 0.02453(8) Uani 1 1 d . . . . .
P1B P 0.12074(3) 0.46551(2) 0.66605(2) 0.02633(11) Uani 1 1 d . . . . .
P2B P 0.11646(3) 0.27266(3) 0.75449(2) 0.03120(12) Uani 1 1 d . . . . .
N1B N 0.21754(10) 0.35055(8) 0.71057(8) 0.0306(3) Uani 1 1 d . . . . .
C11B C 0.19399(12) 0.43466(11) 0.63025(10) 0.0341(4) Uani 1 1 d . . . . .
C211 C 0.24450(15) 0.48995(12) 0.61535(12) 0.0444(5) Uani 1 1 d . . . . .
H21C H 0.209691 0.527181 0.595865 0.067 Uiso 1 1 calc R U . . .
H21D H 0.270349 0.472202 0.588320 0.067 Uiso 1 1 calc R U . . .
H21E H 0.285440 0.505481 0.652424 0.067 Uiso 1 1 calc R U . . .
C212 C 0.14775(15) 0.39768(13) 0.57150(10) 0.0433(5) Uani 1 1 d . . . . .
H21F H 0.109470 0.366830 0.578603 0.065 Uiso 1 1 calc R U . . .
H21G H 0.185470 0.372767 0.557903 0.065 Uiso 1 1 calc R U . . .
H21H H 0.118966 0.429991 0.540711 0.065 Uiso 1 1 calc R U . . .
C12B C 0.24730(12) 0.38405(11) 0.67340(10) 0.0346(4) Uani 1 1 d . . . . .
C13B C 0.32427(15) 0.37107(14) 0.67373(13) 0.0495(6) Uani 1 1 d . . . . .
H13B H 0.344467 0.394295 0.647270 0.059 Uiso 1 1 calc R U . . .
C14B C 0.37081(16) 0.32421(16) 0.71280(15) 0.0600(7) Uani 1 1 d . . . . .
H14B H 0.423502 0.315269 0.713717 0.072 Uiso 1 1 calc R U . . .
C15B C 0.34062(15) 0.29071(14) 0.75021(14) 0.0530(6) Uani 1 1 d . . . . .
H15B H 0.372435 0.258582 0.777410 0.064 Uiso 1 1 calc R U . . .
C16B C 0.26303(12) 0.30381(11) 0.74834(11) 0.0373(5) Uani 1 1 d . . . . .
C17B C 0.22942(13) 0.26903(11) 0.79103(10) 0.0375(5) Uani 1 1 d . . . . .
C271 C 0.25548(13) 0.30970(13) 0.84971(11) 0.0442(5) Uani 1 1 d . . . . .
H27A H 0.227736 0.352626 0.842485 0.066 Uiso 1 1 calc R U . . .
H27B H 0.313359 0.317134 0.863468 0.066 Uiso 1 1 calc R U . . .
H27C H 0.241896 0.285153 0.880437 0.066 Uiso 1 1 calc R U . . .
C272 C 0.26428(16) 0.19825(13) 0.80581(13) 0.0530(6) Uani 1 1 d . . . . .
H27D H 0.234845 0.173857 0.827155 0.080 Uiso 1 1 calc R U . . .
H27E H 0.320825 0.201077 0.831116 0.080 Uiso 1 1 calc R U . . .
H27F H 0.259300 0.174897 0.768530 0.080 Uiso 1 1 calc R U . . .
C21B C 0.17510(12) 0.53654(10) 0.71277(9) 0.0302(4) Uani 1 1 d . . . . .
H21B H 0.194584 0.565953 0.686866 0.036 Uiso 1 1 calc R U . . .
C22B C 0.24836(12) 0.51133(10) 0.76436(10) 0.0335(4) Uani 1 1 d . . . . .
H22D H 0.230914 0.481636 0.790070 0.050 Uiso 1 1 calc R U . . .
H22E H 0.277243 0.549222 0.787992 0.050 Uiso 1 1 calc R U . . .
H22F H 0.283722 0.487029 0.747968 0.050 Uiso 1 1 calc R U . . .
C23B C 0.12124(12) 0.57838(11) 0.73713(10) 0.0347(4) Uani 1 1 d . . . . .
H23D H 0.082877 0.603320 0.704194 0.052 Uiso 1 1 calc R U . . .
H23E H 0.154176 0.609520 0.767363 0.052 Uiso 1 1 calc R U . . .
H23F H 0.092280 0.549026 0.755377 0.052 Uiso 1 1 calc R U . . .
C31B C 0.03593(12) 0.50282(11) 0.60401(9) 0.0355(4) Uani 1 1 d . . . . .
H31B H 0.019908 0.468765 0.571348 0.043 Uiso 1 1 calc R U . . .
C32B C 0.05349(16) 0.56635(13) 0.57542(12) 0.0499(6) Uani 1 1 d . . . . .
H32D H 0.075620 0.600098 0.606520 0.075 Uiso 1 1 calc R U . . .
H32E H 0.003882 0.583025 0.545679 0.075 Uiso 1 1 calc R U . . .
H32F H 0.092231 0.556614 0.555756 0.075 Uiso 1 1 calc R U . . .
C33B C -0.03704(12) 0.51204(12) 0.62338(11) 0.0398(5) Uani 1 1 d . . . . .
H33D H -0.049765 0.469725 0.638432 0.060 Uiso 1 1 calc R U . . .
H33E H -0.082905 0.526640 0.588941 0.060 Uiso 1 1 calc R U . . .
H33F H -0.024984 0.545639 0.655138 0.060 Uiso 1 1 calc R U . . .
C41B C 0.07660(13) 0.25985(12) 0.81605(10) 0.0401(5) Uani 1 1 d . . . . .
H41C H 0.106172 0.291698 0.848472 0.048 Uiso 1 1 calc R U . . .
C42B C 0.08934(17) 0.19084(15) 0.84517(13) 0.0572(7) Uani 1 1 d . . . . .
H42G H 0.068922 0.156812 0.814075 0.086 Uiso 1 1 calc R U . . .
H42H H 0.060689 0.188000 0.873527 0.086 Uiso 1 1 calc R U . . .
H42I H 0.146558 0.183559 0.866521 0.086 Uiso 1 1 calc R U . . .
C43B C -0.01135(14) 0.28031(14) 0.79609(12) 0.0498(6) Uani 1 1 d . . . . .
H43G H -0.018514 0.323262 0.775409 0.075 Uiso 1 1 calc R U . . .
H43H H -0.027622 0.284183 0.831265 0.075 Uiso 1 1 calc R U . . .
H43I H -0.044284 0.246614 0.768793 0.075 Uiso 1 1 calc R U . . .
C51B C 0.09241(15) 0.19567(11) 0.70819(11) 0.0436(5) Uani 1 1 d . . . . .
H51B H 0.120054 0.157633 0.734271 0.052 Uiso 1 1 calc R U . . .
C52B C 0.12469(16) 0.20067(12) 0.65647(12) 0.0489(6) Uani 1 1 d . . . . .
H52D H 0.099330 0.238280 0.630657 0.073 Uiso 1 1 calc R U . . .
H52E H 0.112680 0.159480 0.633002 0.073 Uiso 1 1 calc R U . . .
H52F H 0.182698 0.207446 0.672703 0.073 Uiso 1 1 calc R U . . .
C53B C 0.00248(16) 0.18042(13) 0.68380(12) 0.0507(6) Uani 1 1 d . . . . .
H53D H -0.015317 0.168585 0.717094 0.076 Uiso 1 1 calc R U . . .
H53E H -0.007817 0.143195 0.655534 0.076 Uiso 1 1 calc R U . . .
H53F H -0.026829 0.219749 0.663212 0.076 Uiso 1 1 calc R U . . .
C61B C 0.09816(12) 0.41693(10) 0.78175(9) 0.0311(4) Uani 1 1 d D . . . .
C62B C 0.09150(13) 0.44688(11) 0.82421(9) 0.0373(5) Uani 1 1 d D . . . .
C63B C 0.08465(15) 0.48871(12) 0.87111(10) 0.0434(5) Uani 1 1 d D . . . .
C64B C 0.1440(2) 0.53576(14) 0.89891(12) 0.0590(7) Uani 1 1 d D . . . .
H64B H 0.188966 0.539900 0.886515 0.071 Uiso 1 1 calc R U . . .
C65B C 0.1379(3) 0.57626(16) 0.94416(13) 0.0750(10) Uani 1 1 d D . . . .
H65B H 0.179240 0.607208 0.963143 0.090 Uiso 1 1 calc R U . . .
C66B C 0.0723(3) 0.57190(17) 0.96184(13) 0.0770(11) Uani 1 1 d D . . . .
H66B H 0.068154 0.599955 0.992762 0.092 Uiso 1 1 calc R U . . .
C67B C 0.0127(2) 0.52678(17) 0.93453(13) 0.0686(9) Uani 1 1 d D . . . .
H67B H -0.033137 0.524459 0.946081 0.082 Uiso 1 1 calc R U . . .
C68B C 0.01911(17) 0.48456(15) 0.89015(11) 0.0534(6) Uani 1 1 d D . . . .
H68B H -0.021505 0.452565 0.872617 0.064 Uiso 1 1 calc R U . . .
C71B C 0.01257(12) 0.34727(10) 0.63931(9) 0.0306(4) Uani 1 1 d D . . . .
C72B C -0.04686(13) 0.33617(11) 0.59605(9) 0.0352(4) Uani 1 1 d D U . . .
C73B C -0.1199(3) 0.3235(3) 0.5458(2) 0.0395(13) Uani 0.647(15) 1 d D U P C 1
C74B C -0.1737(6) 0.3741(4) 0.5196(6) 0.0414(14) Uani 0.647(15) 1 d D U P C 1
H74B H -0.162576 0.418300 0.534191 0.050 Uiso 0.647(15) 1 calc R U P C 1
C75B C -0.2441(5) 0.3603(4) 0.4719(4) 0.0531(18) Uani 0.647(15) 1 d D U P C 1
H75B H -0.280381 0.395406 0.454516 0.064 Uiso 0.647(15) 1 calc R U P C 1
C76B C -0.2620(4) 0.2966(4) 0.4496(3) 0.0622(19) Uani 0.647(15) 1 d D U P C 1
H76B H -0.308782 0.288328 0.415842 0.075 Uiso 0.647(15) 1 calc R U P C 1
C77B C -0.2111(5) 0.2449(3) 0.4767(2) 0.0616(17) Uani 0.647(15) 1 d D U P C 1
H77B H -0.223657 0.200648 0.462620 0.074 Uiso 0.647(15) 1 calc R U P C 1
C78B C -0.1418(4) 0.2581(3) 0.5247(2) 0.0493(13) Uani 0.647(15) 1 d D U P C 1
H78B H -0.108013 0.222202 0.543976 0.059 Uiso 0.647(15) 1 calc R U P C 1
C73" C -0.1144(6) 0.3184(5) 0.5443(4) 0.047(3) Uani 0.353(15) 1 d D U P C 2
C74" C -0.1766(11) 0.3623(7) 0.5184(10) 0.036(2) Uani 0.353(15) 1 d D U P C 2
H74" H -0.174863 0.405721 0.534496 0.043 Uiso 0.353(15) 1 calc R U P C 2
C75" C -0.2418(8) 0.3429(7) 0.4686(7) 0.042(2) Uani 0.353(15) 1 d D U P C 2
H75" H -0.285544 0.372365 0.451522 0.050 Uiso 0.353(15) 1 calc R U P C 2
C76" C -0.2420(8) 0.2805(7) 0.4444(6) 0.056(3) Uani 0.353(15) 1 d D U P C 2
H76" H -0.287875 0.265669 0.412522 0.068 Uiso 0.353(15) 1 calc R U P C 2
C77" C -0.1765(9) 0.2397(5) 0.4661(5) 0.068(3) Uani 0.353(15) 1 d D U P C 2
H77" H -0.175888 0.198508 0.446721 0.081 Uiso 0.353(15) 1 calc R U P C 2
C78" C -0.1116(9) 0.2575(5) 0.5156(5) 0.063(3) Uani 0.353(15) 1 d D U P C 2
H78" H -0.066158 0.229342 0.530076 0.076 Uiso 0.353(15) 1 calc R U P C 2
C11 C 0.2938(3) 0.1601(4) 0.5221(2) 0.120(2) Uani 0.745(5) 1 d D U P D 1
H11G H 0.327653 0.121909 0.521661 0.181 Uiso 0.745(5) 1 calc R U P D 1
H11H H 0.304925 0.196575 0.498779 0.181 Uiso 0.745(5) 1 calc R U P D 1
H11I H 0.305176 0.174766 0.563522 0.181 Uiso 0.745(5) 1 calc R U P D 1
C12 C 0.2067(3) 0.1403(3) 0.4947(3) 0.1065(17) Uani 0.745(5) 1 d D U P D 1
H12A H 0.194942 0.103394 0.517882 0.128 Uiso 0.745(5) 1 calc R U P D 1
H12B H 0.194690 0.125280 0.452906 0.128 Uiso 0.745(5) 1 calc R U P D 1
C13 C 0.1549(3) 0.2020(3) 0.4961(4) 0.0969(19) Uani 0.745(5) 1 d D U P D 1
H13C H 0.167830 0.217160 0.538029 0.116 Uiso 0.745(5) 1 calc R U P D 1
H13D H 0.166995 0.238695 0.472937 0.116 Uiso 0.745(5) 1 calc R U P D 1
C14 C 0.0669(3) 0.1845(3) 0.4696(3) 0.1126(19) Uani 0.745(5) 1 d D U P D 1
H14C H 0.055961 0.146437 0.492009 0.135 Uiso 0.745(5) 1 calc R U P D 1
H14D H 0.054445 0.170131 0.427473 0.135 Uiso 0.745(5) 1 calc R U P D 1
C15 C 0.0113(4) 0.2424(4) 0.4710(3) 0.120(2) Uani 0.745(5) 1 d D U P D 1
H15C H -0.044470 0.228036 0.453268 0.180 Uiso 0.745(5) 1 calc R U P D 1
H15D H 0.022321 0.256185 0.512589 0.180 Uiso 0.745(5) 1 calc R U P D 1
H15E H 0.020803 0.279897 0.448004 0.180 Uiso 0.745(5) 1 calc R U P D 1
C21 C 0.2825(6) 0.1927(7) 0.5573(7) 0.085(4) Uani 0.255(5) 1 d D U P D 2
H21I H 0.324837 0.217746 0.587346 0.128 Uiso 0.255(5) 1 calc R U P D 2
H21J H 0.278766 0.148059 0.572690 0.128 Uiso 0.255(5) 1 calc R U P D 2
H21K H 0.294908 0.189101 0.520414 0.128 Uiso 0.255(5) 1 calc R U P D 2
C22 C 0.2039(6) 0.2282(6) 0.5441(6) 0.080(3) Uani 0.255(5) 1 d D U P D 2
H22G H 0.208506 0.273577 0.529483 0.096 Uiso 0.255(5) 1 calc R U P D 2
H22H H 0.192369 0.232549 0.581740 0.096 Uiso 0.255(5) 1 calc R U P D 2
C23 C 0.1345(6) 0.1924(8) 0.4976(9) 0.087(3) Uani 0.255(5) 1 d D U P D 2
H23G H 0.147651 0.184081 0.461065 0.104 Uiso 0.255(5) 1 calc R U P D 2
H23H H 0.125536 0.148878 0.513727 0.104 Uiso 0.255(5) 1 calc R U P D 2
C24 C 0.0592(6) 0.2344(8) 0.4819(6) 0.081(3) Uani 0.255(5) 1 d D U P D 2
H24A H 0.068803 0.277608 0.465706 0.098 Uiso 0.255(5) 1 calc R U P D 2
H24B H 0.047480 0.243343 0.518918 0.098 Uiso 0.255(5) 1 calc R U P D 2
C25 C -0.0134(9) 0.2013(12) 0.4362(12) 0.178(8) Uani 0.255(5) 1 d D U P D 2
H25A H -0.060009 0.230440 0.427778 0.267 Uiso 0.255(5) 1 calc R U P D 2
H25B H -0.002752 0.193152 0.399023 0.267 Uiso 0.255(5) 1 calc R U P D 2
H25C H -0.024086 0.158869 0.452262 0.267 Uiso 0.255(5) 1 calc R U P D 2
C31 C 0.6455(7) 0.5284(9) 1.0631(7) 0.107(5) Uani 0.275(4) 1 d D U P E -1
H31C H 0.669401 0.563537 1.092346 0.160 Uiso 0.275(4) 1 calc R U P E -1
H31D H 0.660132 0.484839 1.082283 0.160 Uiso 0.275(4) 1 calc R U P E -1
H31E H 0.665323 0.532012 1.029596 0.160 Uiso 0.275(4) 1 calc R U P E -1
C32 C 0.5549(7) 0.5357(5) 1.0397(5) 0.074(3) Uani 0.275(4) 1 d D U P E -1
H32G H 0.535658 0.533127 1.073917 0.088 Uiso 0.275(4) 1 calc R U P E -1
H32H H 0.540844 0.580254 1.021281 0.088 Uiso 0.275(4) 1 calc R U P E -1
C33 C 0.5120(6) 0.4833(9) 0.9938(9) 0.087(4) Uani 0.275(4) 1 d D U P E -1
H33G H 0.532046 0.438586 1.009257 0.104 Uiso 0.275(4) 1 calc R U P E -1
H33H H 0.523087 0.490635 0.956257 0.104 Uiso 0.275(4) 1 calc R U P E -1
C34 C 0.4222(7) 0.4869(9) 0.9808(5) 0.107(4) Uani 0.275(4) 1 d D U P E -1
H34A H 0.409582 0.464373 1.013409 0.128 Uiso 0.275(4) 1 calc R U P E -1
H34B H 0.405966 0.534082 0.980036 0.128 Uiso 0.275(4) 1 calc R U P E -1
C35 C 0.3750(6) 0.4545(7) 0.9213(5) 0.062(3) Uani 0.275(4) 1 d D U P E -1
H35A H 0.317672 0.457771 0.914521 0.092 Uiso 0.275(4) 1 calc R U P E -1
H35B H 0.386571 0.477251 0.888850 0.092 Uiso 0.275(4) 1 calc R U P E -1
H35C H 0.390186 0.407579 0.922205 0.092 Uiso 0.275(4) 1 calc R U P E -1
C41 C 0.6623(8) 0.4701(9) 1.0166(6) 0.085(4) Uani 0.225(4) 1 d D U P E -2
H41D H 0.700183 0.438820 1.009429 0.127 Uiso 0.225(4) 1 calc R U P E -2
H41E H 0.671840 0.514796 1.004158 0.127 Uiso 0.225(4) 1 calc R U P E -2
H41F H 0.669790 0.470387 1.059413 0.127 Uiso 0.225(4) 1 calc R U P E -2
C42 C 0.5778(8) 0.4488(7) 0.9809(6) 0.091(3) Uani 0.225(4) 1 d D U P E -2
H42J H 0.569342 0.403126 0.993076 0.110 Uiso 0.225(4) 1 calc R U P E -2
H42K H 0.571390 0.447482 0.937886 0.110 Uiso 0.225(4) 1 calc R U P E -2
C43 C 0.5138(8) 0.4941(12) 0.9888(10) 0.088(4) Uani 0.225(4) 1 d D U P E -2
H43J H 0.513887 0.489790 1.030260 0.106 Uiso 0.225(4) 1 calc R U P E -2
H43K H 0.526681 0.540898 0.982792 0.106 Uiso 0.225(4) 1 calc R U P E -2
C44 C 0.4312(8) 0.4773(9) 0.9449(6) 0.092(4) Uani 0.225(4) 1 d D U P E -2
H44A H 0.425751 0.428349 0.941813 0.110 Uiso 0.225(4) 1 calc R U P E -2
H44B H 0.426705 0.494457 0.904830 0.110 Uiso 0.225(4) 1 calc R U P E -2
C45 C 0.3626(9) 0.5052(11) 0.9615(10) 0.115(5) Uani 0.225(4) 1 d D U P E -2
H45A H 0.311684 0.492250 0.931058 0.172 Uiso 0.225(4) 1 calc R U P E -2
H45B H 0.365492 0.487645 1.000589 0.172 Uiso 0.225(4) 1 calc R U P E -2
H45C H 0.366448 0.553868 0.963541 0.172 Uiso 0.225(4) 1 calc R U P E -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C71A Fe1A C61A 122.77(9) . . ?
C71A Fe1A N1A 123.77(8) . . ?
C61A Fe1A N1A 113.46(8) . . ?
C71A Fe1A P1A 95.51(6) . . ?
C61A Fe1A P1A 91.63(7) . . ?
N1A Fe1A P1A 82.57(6) . . ?
C71A Fe1A P2A 91.21(7) . . ?
C61A Fe1A P2A 95.50(7) . . ?
N1A Fe1A P2A 83.04(6) . . ?
P1A Fe1A P2A 165.53(3) . . ?
C21A P1A C31A 105.96(12) . . ?
C21A P1A C11A 105.90(12) . . ?
C31A P1A C11A 103.42(10) . . ?
C21A P1A Fe1A 119.87(8) . . ?
C31A P1A Fe1A 118.86(8) . . ?
C11A P1A Fe1A 100.58(8) . . ?
C22A C21A C23A 111.0(2) . . ?
C22A C21A P1A 110.2(2) . . ?
C23A C21A P1A 116.9(2) . . ?
C22A C21A H21A 106.0 . . ?
C23A C21A H21A 106.0 . . ?
P1A C21A H21A 106.0 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C51A P2A C41A 106.39(12) . . ?
C51A P2A C17A 106.95(14) . . ?
C41A P2A C17A 103.88(12) . . ?
C51A P2A Fe1A 119.53(9) . . ?
C41A P2A Fe1A 119.17(9) . . ?
C17A P2A Fe1A 98.74(8) . . ?
C43' C41A C42' 112.5(12) . . ?
C43A C41A C42A 109.8(4) . . ?
C43' C41A P2A 119.1(7) . . ?
C43A C41A P2A 111.2(3) . . ?
C42' C41A P2A 109.5(9) . . ?
C42A C41A P2A 111.8(2) . . ?
C43A C41A H41A 107.9 . . ?
C42A C41A H41A 107.9 . . ?
P2A C41A H41A 107.9 . . ?
C43' C41A H41B 104.8 . . ?
C42' C41A H41B 104.8 . . ?
P2A C41A H41B 104.8 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C42' H42D 109.5 . . ?
C41A C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41A C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41A C43' H43D 109.5 . . ?
C41A C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C41A C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C16A N1A C12A 119.84(19) . . ?
C16A N1A Fe1A 120.02(16) . . ?
C12A N1A Fe1A 119.92(15) . . ?
C12A C11A C111 108.0(2) . . ?
C12A C11A C112 110.8(2) . . ?
C111 C11A C112 107.6(2) . . ?
C12A C11A P1A 106.50(15) . . ?
C111 C11A P1A 109.34(16) . . ?
C112 C11A P1A 114.41(16) . . ?
C11A C111 H11A 109.5 . . ?
C11A C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C11A C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C11A C112 H11D 109.5 . . ?
C11A C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C11A C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N1A C12A C13A 121.0(2) . . ?
N1A C12A C11A 118.81(18) . . ?
C13A C12A C11A 120.2(2) . . ?
C14A C13A C12A 119.2(3) . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A H13A 120.4 . . ?
C13A C14A C15A 119.9(2) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A C16A 119.7(3) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
N1A C16A C15A 120.4(3) . . ?
N1A C16A C17A 117.3(2) . . ?
C15A C16A C17A 122.2(2) . . ?
C16A C17A C171 110.8(2) . . ?
C16A C17A C172 107.4(2) . . ?
C171 C17A C172 108.1(2) . . ?
C16A C17A P2A 105.75(17) . . ?
C171 C17A P2A 115.4(2) . . ?
C172 C17A P2A 109.04(18) . . ?
C17A C171 H17A 109.5 . . ?
C17A C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17A C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17A C172 H17D 109.5 . . ?
C17A C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17A C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C33A C31A C32A 110.2(2) . . ?
C33A C31A P1A 110.16(15) . . ?
C32A C31A P1A 112.36(16) . . ?
C33A C31A H31A 108.0 . . ?
C32A C31A H31A 108.0 . . ?
P1A C31A H31A 108.0 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C53A C51A C52A 111.0(3) . . ?
C53A C51A P2A 116.9(2) . . ?
C52A C51A P2A 110.6(2) . . ?
C53A C51A H51A 105.8 . . ?
C52A C51A H51A 105.8 . . ?
P2A C51A H51A 105.8 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C53A H53A 109.5 . . ?
C51A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C62A C61A Fe1A 177.39(18) . . ?
C61A C62A C63A 175.6(2) . . ?
C68A C63A C64A 117.3(2) . . ?
C68A C63A C62A 121.2(2) . . ?
C64A C63A C62A 121.5(2) . . ?
C65A C64A C63A 120.5(3) . . ?
C65A C64A H64A 119.7 . . ?
C63A C64A H64A 119.7 . . ?
C66A C65A C64A 121.2(3) . . ?
C66A C65A H65A 119.4 . . ?
C64A C65A H65A 119.4 . . ?
C65A C66A C67A 119.3(3) . . ?
C65A C66A H66A 120.4 . . ?
C67A C66A H66A 120.4 . . ?
C66A C67A C68A 120.8(3) . . ?
C66A C67A H67A 119.6 . . ?
C68A C67A H67A 119.6 . . ?
C63A C68A C67A 120.9(3) . . ?
C63A C68A H68A 119.6 . . ?
C67A C68A H68A 119.6 . . ?
C72A C71A Fe1A 171.85(17) . . ?
C71A C72A C73' 175.3(5) . . ?
C71A C72A C73A 177.4(3) . . ?
C74A C73A C78A 116.5(3) . . ?
C74A C73A C72A 121.6(4) . . ?
C78A C73A C72A 121.9(4) . . ?
C73A C74A C75A 121.0(4) . . ?
C73A C74A H74A 119.5 . . ?
C75A C74A H74A 119.5 . . ?
C76A C75A C74A 120.9(4) . . ?
C76A C75A H75A 119.6 . . ?
C74A C75A H75A 119.6 . . ?
C75A C76A C77A 119.6(4) . . ?
C75A C76A H76A 120.2 . . ?
C77A C76A H76A 120.2 . . ?
C76A C77A C78A 119.8(4) . . ?
C76A C77A H77A 120.1 . . ?
C78A C77A H77A 120.1 . . ?
C77A C78A C73A 122.2(4) . . ?
C77A C78A H78A 118.9 . . ?
C73A C78A H78A 118.9 . . ?
C78' C73' C74' 118.1(7) . . ?
C78' C73' C72A 121.0(7) . . ?
C74' C73' C72A 120.7(7) . . ?
C73' C74' C75' 119.3(7) . . ?
C73' C74' H74' 120.3 . . ?
C75' C74' H74' 120.3 . . ?
C76' C75' C74' 121.4(9) . . ?
C76' C75' H75' 119.3 . . ?
C74' C75' H75' 119.3 . . ?
C75' C76' C77' 119.5(9) . . ?
C75' C76' H76' 120.2 . . ?
C77' C76' H76' 120.2 . . ?
C76' C77' C78' 120.0(8) . . ?
C76' C77' H77' 120.0 . . ?
C78' C77' H77' 120.0 . . ?
C77' C78' C73' 121.0(8) . . ?
C77' C78' H78' 119.5 . . ?
C73' C78' H78' 119.5 . . ?
C61B Fe1B C71B 126.34(8) . . ?
C61B Fe1B N1B 116.03(8) . . ?
C71B Fe1B N1B 117.61(8) . . ?
C61B Fe1B P2B 92.08(6) . . ?
C71B Fe1B P2B 95.68(6) . . ?
N1B Fe1B P2B 82.71(5) . . ?
C61B Fe1B P1B 94.43(6) . . ?
C71B Fe1B P1B 90.71(6) . . ?
N1B Fe1B P1B 82.97(5) . . ?
P2B Fe1B P1B 165.68(2) . . ?
C21B P1B C31B 105.93(10) . . ?
C21B P1B C11B 102.83(9) . . ?
C31B P1B C11B 105.81(10) . . ?
C21B P1B Fe1B 119.52(7) . . ?
C31B P1B Fe1B 120.44(7) . . ?
C11B P1B Fe1B 99.66(7) . . ?
C41B P2B C51B 106.21(11) . . ?
C41B P2B C17B 105.71(10) . . ?
C51B P2B C17B 103.19(11) . . ?
C41B P2B Fe1B 119.29(8) . . ?
C51B P2B Fe1B 120.15(8) . . ?
C17B P2B Fe1B 99.77(7) . . ?
C16B N1B C12B 119.70(18) . . ?
C16B N1B Fe1B 120.18(14) . . ?
C12B N1B Fe1B 120.12(14) . . ?
C12B C11B C212 107.47(18) . . ?
C12B C11B C211 110.98(18) . . ?
C212 C11B C211 107.96(18) . . ?
C12B C11B P1B 106.40(14) . . ?
C212 C11B P1B 109.25(14) . . ?
C211 C11B P1B 114.54(15) . . ?
C11B C211 H21C 109.5 . . ?
C11B C211 H21D 109.5 . . ?
H21C C211 H21D 109.5 . . ?
C11B C211 H21E 109.5 . . ?
H21C C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C11B C212 H21F 109.5 . . ?
C11B C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
C11B C212 H21H 109.5 . . ?
H21F C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
N1B C12B C13B 120.7(2) . . ?
N1B C12B C11B 118.49(17) . . ?
C13B C12B C11B 120.8(2) . . ?
C14B C13B C12B 119.4(2) . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C15B C14B C13B 119.6(2) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C14B C15B C16B 119.9(2) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
N1B C16B C15B 120.7(2) . . ?
N1B C16B C17B 118.53(18) . . ?
C15B C16B C17B 120.7(2) . . ?
C16B C17B C271 107.25(19) . . ?
C16B C17B C272 110.8(2) . . ?
C271 C17B C272 108.2(2) . . ?
C16B C17B P2B 106.24(14) . . ?
C271 C17B P2B 109.35(15) . . ?
C272 C17B P2B 114.77(16) . . ?
C17B C271 H27A 109.5 . . ?
C17B C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C17B C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C17B C272 H27D 109.5 . . ?
C17B C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C17B C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C22B C21B C23B 110.48(17) . . ?
C22B C21B P1B 110.23(14) . . ?
C23B C21B P1B 112.44(13) . . ?
C22B C21B H21B 107.8 . . ?
C23B C21B H21B 107.8 . . ?
P1B C21B H21B 107.8 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C32B C31B C33B 111.03(19) . . ?
C32B C31B P1B 116.91(16) . . ?
C33B C31B P1B 110.49(15) . . ?
C32B C31B H31B 105.9 . . ?
C33B C31B H31B 105.9 . . ?
P1B C31B H31B 105.9 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C43B C41B C42B 111.0(2) . . ?
C43B C41B P2B 110.57(16) . . ?
C42B C41B P2B 116.45(19) . . ?
C43B C41B H41C 106.0 . . ?
C42B C41B H41C 106.0 . . ?
P2B C41B H41C 106.0 . . ?
C41B C42B H42G 109.5 . . ?
C41B C42B H42H 109.5 . . ?
H42G C42B H42H 109.5 . . ?
C41B C42B H42I 109.5 . . ?
H42G C42B H42I 109.5 . . ?
H42H C42B H42I 109.5 . . ?
C41B C43B H43G 109.5 . . ?
C41B C43B H43H 109.5 . . ?
H43G C43B H43H 109.5 . . ?
C41B C43B H43I 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
C52B C51B C53B 110.2(2) . . ?
C52B C51B P2B 110.30(16) . . ?
C53B C51B P2B 112.63(18) . . ?
C52B C51B H51B 107.8 . . ?
C53B C51B H51B 107.8 . . ?
P2B C51B H51B 107.8 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C62B C61B Fe1B 176.6(2) . . ?
C61B C62B C63B 173.8(2) . . ?
C68B C63B C64B 117.9(2) . . ?
C68B C63B C62B 121.7(2) . . ?
C64B C63B C62B 120.5(2) . . ?
C65B C64B C63B 120.9(3) . . ?
C65B C64B H64B 119.6 . . ?
C63B C64B H64B 119.6 . . ?
C66B C65B C64B 120.3(3) . . ?
C66B C65B H65B 119.8 . . ?
C64B C65B H65B 119.8 . . ?
C67B C66B C65B 119.8(3) . . ?
C67B C66B H66B 120.1 . . ?
C65B C66B H66B 120.1 . . ?
C66B C67B C68B 120.4(3) . . ?
C66B C67B H67B 119.8 . . ?
C68B C67B H67B 119.8 . . ?
C67B C68B C63B 120.7(3) . . ?
C67B C68B H68B 119.7 . . ?
C63B C68B H68B 119.7 . . ?
C72B C71B Fe1B 174.97(19) . . ?
C71B C72B C73" 175.6(5) . . ?
C71B C72B C73B 177.7(4) . . ?
C74B C73B C78B 117.3(4) . . ?
C74B C73B C72B 121.6(4) . . ?
C78B C73B C72B 120.9(4) . . ?
C73B C74B C75B 120.4(5) . . ?
C73B C74B H74B 119.8 . . ?
C75B C74B H74B 119.8 . . ?
C76B C75B C74B 121.3(5) . . ?
C76B C75B H75B 119.4 . . ?
C74B C75B H75B 119.4 . . ?
C75B C76B C77B 119.4(4) . . ?
C75B C76B H76B 120.3 . . ?
C77B C76B H76B 120.3 . . ?
C76B C77B C78B 119.5(4) . . ?
C76B C77B H77B 120.2 . . ?
C78B C77B H77B 120.2 . . ?
C77B C78B C73B 121.9(4) . . ?
C77B C78B H78B 119.1 . . ?
C73B C78B H78B 119.1 . . ?
C74" C73" C78" 119.7(7) . . ?
C74" C73" C72B 121.7(7) . . ?
C78" C73" C72B 118.1(7) . . ?
C73" C74" C75" 120.2(8) . . ?
C73" C74" H74" 119.9 . . ?
C75" C74" H74" 119.9 . . ?
C76" C75" C74" 119.1(8) . . ?
C76" C75" H75" 120.4 . . ?
C74" C75" H75" 120.4 . . ?
C77" C76" C75" 120.6(7) . . ?
C77" C76" H76" 119.7 . . ?
C75" C76" H76" 119.7 . . ?
C76" C77" C78" 121.1(7) . . ?
C76" C77" H77" 119.5 . . ?
C78" C77" H77" 119.5 . . ?
C77" C78" C73" 118.5(7) . . ?
C77" C78" H78" 120.7 . . ?
C73" C78" H78" 120.7 . . ?
C12 C11 H11G 109.5 . . ?
C12 C11 H11H 109.5 . . ?
H11G C11 H11H 109.5 . . ?
C12 C11 H11I 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
C11 C12 C13 108.1(4) . . ?
C11 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C12 110.1(4) . . ?
C14 C13 H13C 109.6 . . ?
C12 C13 H13C 109.6 . . ?
C14 C13 H13D 109.6 . . ?
C12 C13 H13D 109.6 . . ?
H13C C13 H13D 108.2 . . ?
C13 C14 C15 113.4(5) . . ?
C13 C14 H14C 108.9 . . ?
C15 C14 H14C 108.9 . . ?
C13 C14 H14D 108.9 . . ?
C15 C14 H14D 108.9 . . ?
H14C C14 H14D 107.7 . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C22 C21 H21I 109.5 . . ?
C22 C21 H21J 109.5 . . ?
H21I C21 H21J 109.5 . . ?
C22 C21 H21K 109.5 . . ?
H21I C21 H21K 109.5 . . ?
H21J C21 H21K 109.5 . . ?
C21 C22 C23 112.9(6) . . ?
C21 C22 H22G 109.0 . . ?
C23 C22 H22G 109.0 . . ?
C21 C22 H22H 109.0 . . ?
C23 C22 H22H 109.0 . . ?
H22G C22 H22H 107.8 . . ?
C24 C23 C22 109.9(6) . . ?
C24 C23 H23G 109.7 . . ?
C22 C23 H23G 109.7 . . ?
C24 C23 H23H 109.7 . . ?
C22 C23 H23H 109.7 . . ?
H23G C23 H23H 108.2 . . ?
C23 C24 C25 113.0(6) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C32 C31 H31D 109.5 . . ?
H31C C31 H31D 109.5 . . ?
C32 C31 H31E 109.5 . . ?
H31C C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C33 C32 C31 113.6(6) . . ?
C33 C32 H32G 108.8 . . ?
C31 C32 H32G 108.8 . . ?
C33 C32 H32H 108.8 . . ?
C31 C32 H32H 108.8 . . ?
H32G C32 H32H 107.7 . . ?
C32 C33 C34 110.1(6) . . ?
C32 C33 H33G 109.6 . . ?
C34 C33 H33G 109.6 . . ?
C32 C33 H33H 109.6 . . ?
C34 C33 H33H 109.6 . . ?
H33G C33 H33H 108.2 . . ?
C35 C34 C33 111.8(6) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C42 C41 H41D 109.5 . . ?
C42 C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C42 C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C41 C42 C43 113.9(6) . . ?
C41 C42 H42J 108.8 . . ?
C43 C42 H42J 108.8 . . ?
C41 C42 H42K 108.8 . . ?
C43 C42 H42K 108.8 . . ?
H42J C42 H42K 107.7 . . ?
C44 C43 C42 111.8(6) . . ?
C44 C43 H43J 109.3 . . ?
C42 C43 H43J 109.3 . . ?
C44 C43 H43K 109.3 . . ?
C42 C43 H43K 109.3 . . ?
H43J C43 H43K 107.9 . . ?
C43 C44 C45 114.6(7) . . ?
C43 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Fe1A C71A 1.959(2) . ?
Fe1A C61A 1.963(2) . ?
Fe1A N1A 2.0719(17) . ?
Fe1A P1A 2.2127(6) . ?
Fe1A P2A 2.2326(7) . ?
P1A C21A 1.856(3) . ?
P1A C31A 1.863(2) . ?
P1A C11A 1.891(2) . ?
C21A C22A 1.530(4) . ?
C21A C23A 1.532(4) . ?
C21A H21A 1.0000 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
P2A C51A 1.853(3) . ?
P2A C41A 1.859(2) . ?
P2A C17A 1.888(3) . ?
C41A C43' 1.508(8) . ?
C41A C43A 1.531(5) . ?
C41A C42' 1.541(9) . ?
C41A C42A 1.553(4) . ?
C41A H41A 1.0000 . ?
C41A H41B 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
N1A C16A 1.360(3) . ?
N1A C12A 1.361(3) . ?
C11A C12A 1.518(4) . ?
C11A C111 1.547(3) . ?
C11A C112 1.551(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C12A C13A 1.397(3) . ?
C13A C14A 1.373(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.522(4) . ?
C17A C171 1.547(4) . ?
C17A C172 1.549(4) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C31A C33A 1.530(4) . ?
C31A C32A 1.534(3) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C51A C53A 1.517(4) . ?
C51A C52A 1.529(5) . ?
C51A H51A 1.0000 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C61A C62A 1.215(3) . ?
C62A C63A 1.438(3) . ?
C63A C68A 1.385(3) . ?
C63A C64A 1.398(3) . ?
C64A C65A 1.386(4) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.352(5) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.366(5) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.386(4) . ?
C67A H67A 0.9500 . ?
C68A H68A 0.9500 . ?
C71A C72A 1.215(3) . ?
C72A C73' 1.436(6) . ?
C72A C73A 1.449(4) . ?
C73A C74A 1.390(5) . ?
C73A C78A 1.392(5) . ?
C74A C75A 1.402(5) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.350(7) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.376(7) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.384(5) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C73' C78' 1.386(7) . ?
C73' C74' 1.386(7) . ?
C74' C75' 1.401(7) . ?
C74' H74' 0.9500 . ?
C75' C76' 1.347(8) . ?
C75' H75' 0.9500 . ?
C76' C77' 1.372(9) . ?
C76' H76' 0.9500 . ?
C77' C78' 1.379(8) . ?
C77' H77' 0.9500 . ?
C78' H78' 0.9500 . ?
Fe1B C61B 1.953(2) . ?
Fe1B C71B 1.958(2) . ?
Fe1B N1B 2.0798(16) . ?
Fe1B P2B 2.2276(6) . ?
Fe1B P1B 2.2326(5) . ?
P1B C21B 1.862(2) . ?
P1B C31B 1.864(2) . ?
P1B C11B 1.896(2) . ?
P2B C41B 1.856(2) . ?
P2B C51B 1.862(2) . ?
P2B C17B 1.898(2) . ?
N1B C16B 1.357(3) . ?
N1B C12B 1.358(3) . ?
C11B C12B 1.521(3) . ?
C11B C212 1.544(3) . ?
C11B C211 1.548(3) . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C12B C13B 1.395(3) . ?
C13B C14B 1.380(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.367(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.395(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.518(3) . ?
C17B C271 1.543(3) . ?
C17B C272 1.544(3) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C21B C22B 1.534(3) . ?
C21B C23B 1.535(3) . ?
C21B H21B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C31B C32B 1.530(3) . ?
C31B C33B 1.536(3) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C41B C43B 1.529(3) . ?
C41B C42B 1.532(3) . ?
C41B H41C 1.0000 . ?
C42B H42G 0.9800 . ?
C42B H42H 0.9800 . ?
C42B H42I 0.9800 . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C51B C52B 1.533(4) . ?
C51B C53B 1.535(3) . ?
C51B H51B 1.0000 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C61B C62B 1.217(3) . ?
C62B C63B 1.436(3) . ?
C63B C68B 1.396(3) . ?
C63B C64B 1.402(4) . ?
C64B C65B 1.384(4) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.379(5) . ?
C65B H65B 0.9500 . ?
C66B C67B 1.376(5) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.390(4) . ?
C67B H67B 0.9500 . ?
C68B H68B 0.9500 . ?
C71B C72B 1.214(3) . ?
C72B C73" 1.436(6) . ?
C72B C73B 1.451(4) . ?
C73B C74B 1.389(5) . ?
C73B C78B 1.413(5) . ?
C74B C75B 1.396(5) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.381(6) . ?
C75B H75B 0.9500 . ?
C76B C77B 1.382(7) . ?
C76B H76B 0.9500 . ?
C77B C78B 1.386(5) . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
C73" C74" 1.384(7) . ?
C73" C78" 1.410(7) . ?
C74" C75" 1.397(7) . ?
C74" H74" 0.9500 . ?
C75" C76" 1.379(8) . ?
C75" H75" 0.9500 . ?
C76" C77" 1.373(8) . ?
C76" H76" 0.9500 . ?
C77" C78" 1.381(7) . ?
C77" H77" 0.9500 . ?
C78" H78" 0.9500 . ?
C11 C12 1.514(4) . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C12 C13 1.553(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(4) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 C15 1.537(4) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C21 C22 1.505(4) . ?
C21 H21I 0.9800 . ?
C21 H21J 0.9800 . ?
C21 H21K 0.9800 . ?
C22 C23 1.524(4) . ?
C22 H22G 0.9900 . ?
C22 H22H 0.9900 . ?
C23 C24 1.520(4) . ?
C23 H23G 0.9900 . ?
C23 H23H 0.9900 . ?
C24 C25 1.524(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.522(4) . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C32 C33 1.519(4) . ?
C32 H32G 0.9900 . ?
C32 H32H 0.9900 . ?
C33 C34 1.524(4) . ?
C33 H33G 0.9900 . ?
C33 H33H 0.9900 . ?
C34 C35 1.519(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 C42 1.512(4) . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C42 C43 1.523(4) . ?
C42 H42J 0.9900 . ?
C42 H42K 0.9900 . ?
C43 C44 1.518(4) . ?
C43 H43J 0.9900 . ?
C43 H43K 0.9900 . ?
C44 C45 1.519(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C31A P1A C21A C22A 88.9(2) . . . . ?
C11A P1A C21A C22A -161.63(19) . . . . ?
Fe1A P1A C21A C22A -49.1(2) . . . . ?
C31A P1A C21A C23A -39.0(3) . . . . ?
C11A P1A C21A C23A 70.4(3) . . . . ?
Fe1A P1A C21A C23A -177.0(2) . . . . ?
C51A P2A C41A C43' 38.6(9) . . . . ?
C17A P2A C41A C43' -74.1(9) . . . . ?
Fe1A P2A C41A C43' 177.4(9) . . . . ?
C51A P2A C41A C43A 177.2(5) . . . . ?
C17A P2A C41A C43A 64.6(5) . . . . ?
Fe1A P2A C41A C43A -43.9(5) . . . . ?
C51A P2A C41A C42' 170(2) . . . . ?
C17A P2A C41A C42' 57(2) . . . . ?
Fe1A P2A C41A C42' -51(2) . . . . ?
C51A P2A C41A C42A -59.6(2) . . . . ?
C17A P2A C41A C42A -172.3(2) . . . . ?
Fe1A P2A C41A C42A 79.2(2) . . . . ?
C21A P1A C11A C12A 158.05(15) . . . . ?
C31A P1A C11A C12A -90.73(16) . . . . ?
Fe1A P1A C11A C12A 32.60(15) . . . . ?
C21A P1A C11A C111 41.6(2) . . . . ?
C31A P1A C11A C111 152.82(17) . . . . ?
Fe1A P1A C11A C111 -83.86(17) . . . . ?
C21A P1A C11A C112 -79.2(2) . . . . ?
C31A P1A C11A C112 32.0(2) . . . . ?
Fe1A P1A C11A C112 155.36(18) . . . . ?
C16A N1A C12A C13A -1.8(3) . . . . ?
Fe1A N1A C12A C13A 172.86(18) . . . . ?
C16A N1A C12A C11A -179.6(2) . . . . ?
Fe1A N1A C12A C11A -5.0(3) . . . . ?
C111 C11A C12A N1A 97.1(2) . . . . ?
C112 C11A C12A N1A -145.3(2) . . . . ?
P1A C11A C12A N1A -20.3(2) . . . . ?
C111 C11A C12A C13A -80.8(3) . . . . ?
C112 C11A C12A C13A 36.9(3) . . . . ?
P1A C11A C12A C13A 161.87(19) . . . . ?
N1A C12A C13A C14A 1.8(4) . . . . ?
C11A C12A C13A C14A 179.6(2) . . . . ?
C12A C13A C14A C15A -0.9(4) . . . . ?
C13A C14A C15A C16A 0.0(4) . . . . ?
C12A N1A C16A C15A 0.9(3) . . . . ?
Fe1A N1A C16A C15A -173.75(19) . . . . ?
C12A N1A C16A C17A -176.8(2) . . . . ?
Fe1A N1A C16A C17A 8.6(3) . . . . ?
C14A C15A C16A N1A 0.0(4) . . . . ?
C14A C15A C16A C17A 177.5(2) . . . . ?
N1A C16A C17A C171 -158.9(2) . . . . ?
C15A C16A C17A C171 23.4(3) . . . . ?
N1A C16A C17A C172 83.1(3) . . . . ?
C15A C16A C17A C172 -94.5(3) . . . . ?
N1A C16A C17A P2A -33.2(2) . . . . ?
C15A C16A C17A P2A 149.2(2) . . . . ?
C51A P2A C17A C16A 163.61(16) . . . . ?
C41A P2A C17A C16A -84.11(17) . . . . ?
Fe1A P2A C17A C16A 38.99(15) . . . . ?
C51A P2A C17A C171 -73.5(2) . . . . ?
C41A P2A C17A C171 38.8(2) . . . . ?
Fe1A P2A C17A C171 161.8(2) . . . . ?
C51A P2A C17A C172 48.3(2) . . . . ?
C41A P2A C17A C172 160.63(18) . . . . ?
Fe1A P2A C17A C172 -76.28(18) . . . . ?
C21A P1A C31A C33A 178.83(16) . . . . ?
C11A P1A C31A C33A 67.66(17) . . . . ?
Fe1A P1A C31A C33A -42.65(17) . . . . ?
C21A P1A C31A C32A -57.8(2) . . . . ?
C11A P1A C31A C32A -169.00(18) . . . . ?
Fe1A P1A C31A C32A 80.70(19) . . . . ?
C41A P2A C51A C53A -48.8(3) . . . . ?
C17A P2A C51A C53A 61.7(3) . . . . ?
Fe1A P2A C51A C53A 172.6(3) . . . . ?
C41A P2A C51A C52A 79.6(2) . . . . ?
C17A P2A C51A C52A -169.9(2) . . . . ?
Fe1A P2A C51A C52A -59.1(2) . . . . ?
C68A C63A C64A C65A 0.0(4) . . . . ?
C62A C63A C64A C65A 178.0(2) . . . . ?
C63A C64A C65A C66A 0.5(4) . . . . ?
C64A C65A C66A C67A -1.1(5) . . . . ?
C65A C66A C67A C68A 1.2(5) . . . . ?
C64A C63A C68A C67A 0.1(4) . . . . ?
C62A C63A C68A C67A -177.9(3) . . . . ?
C66A C67A C68A C63A -0.7(5) . . . . ?
C78A C73A C74A C75A 1.0(8) . . . . ?
C72A C73A C74A C75A -179.4(4) . . . . ?
C73A C74A C75A C76A -1.5(9) . . . . ?
C74A C75A C76A C77A 0.8(12) . . . . ?
C75A C76A C77A C78A 0.2(12) . . . . ?
C76A C77A C78A C73A -0.7(9) . . . . ?
C74A C73A C78A C77A 0.1(8) . . . . ?
C72A C73A C78A C77A -179.6(5) . . . . ?
C78' C73' C74' C75' -6(2) . . . . ?
C72A C73' C74' C75' 180.0(11) . . . . ?
C73' C74' C75' C76' 5(2) . . . . ?
C74' C75' C76' C77' -5(4) . . . . ?
C75' C76' C77' C78' 7(4) . . . . ?
C76' C77' C78' C73' -9(3) . . . . ?
C74' C73' C78' C77' 8(2) . . . . ?
C72A C73' C78' C77' -177.9(13) . . . . ?
C21B P1B C11B C12B 88.42(15) . . . . ?
C31B P1B C11B C12B -160.66(14) . . . . ?
Fe1B P1B C11B C12B -35.04(14) . . . . ?
C21B P1B C11B C212 -155.83(16) . . . . ?
C31B P1B C11B C212 -44.91(18) . . . . ?
Fe1B P1B C11B C212 80.70(16) . . . . ?
C21B P1B C11B C211 -34.59(19) . . . . ?
C31B P1B C11B C211 76.33(18) . . . . ?
Fe1B P1B C11B C211 -158.05(16) . . . . ?
C16B N1B C12B C13B -0.2(3) . . . . ?
Fe1B N1B C12B C13B 178.84(18) . . . . ?
C16B N1B C12B C11B 178.19(19) . . . . ?
Fe1B N1B C12B C11B -2.8(3) . . . . ?
C212 C11B C12B N1B -90.1(2) . . . . ?
C211 C11B C12B N1B 152.10(19) . . . . ?
P1B C11B C12B N1B 26.9(2) . . . . ?
C212 C11B C12B C13B 88.3(3) . . . . ?
C211 C11B C12B C13B -29.5(3) . . . . ?
P1B C11B C12B C13B -154.8(2) . . . . ?
N1B C12B C13B C14B -0.8(4) . . . . ?
C11B C12B C13B C14B -179.1(2) . . . . ?
C12B C13B C14B C15B 0.6(5) . . . . ?
C13B C14B C15B C16B 0.4(5) . . . . ?
C12B N1B C16B C15B 1.2(3) . . . . ?
Fe1B N1B C16B C15B -177.78(19) . . . . ?
C12B N1B C16B C17B 177.71(19) . . . . ?
Fe1B N1B C16B C17B -1.3(3) . . . . ?
C14B C15B C16B N1B -1.4(4) . . . . ?
C14B C15B C16B C17B -177.8(3) . . . . ?
N1B C16B C17B C271 -90.9(2) . . . . ?
C15B C16B C17B C271 85.6(3) . . . . ?
N1B C16B C17B C272 151.3(2) . . . . ?
C15B C16B C17B C272 -32.3(3) . . . . ?
N1B C16B C17B P2B 26.0(2) . . . . ?
C15B C16B C17B P2B -157.5(2) . . . . ?
C41B P2B C17B C16B -159.50(15) . . . . ?
C51B P2B C17B C16B 89.17(16) . . . . ?
Fe1B P2B C17B C16B -35.15(15) . . . . ?
C41B P2B C17B C271 -44.05(18) . . . . ?
C51B P2B C17B C271 -155.38(16) . . . . ?
Fe1B P2B C17B C271 80.30(16) . . . . ?
C41B P2B C17B C272 77.7(2) . . . . ?
C51B P2B C17B C272 -33.6(2) . . . . ?
Fe1B P2B C17B C272 -157.97(18) . . . . ?
C31B P1B C21B C22B -178.07(14) . . . . ?
C11B P1B C21B C22B -67.24(15) . . . . ?
Fe1B P1B C21B C22B 41.83(15) . . . . ?
C31B P1B C21B C23B 58.18(17) . . . . ?
C11B P1B C21B C23B 169.00(15) . . . . ?
Fe1B P1B C21B C23B -81.93(15) . . . . ?
C21B P1B C31B C32B 41.3(2) . . . . ?
C11B P1B C31B C32B -67.4(2) . . . . ?
Fe1B P1B C31B C32B -179.02(15) . . . . ?
C21B P1B C31B C33B -86.93(16) . . . . ?
C11B P1B C31B C33B 164.36(15) . . . . ?
Fe1B P1B C31B C33B 52.72(17) . . . . ?
C51B P2B C41B C43B -86.29(19) . . . . ?
C17B P2B C41B C43B 164.52(17) . . . . ?
Fe1B P2B C41B C43B 53.4(2) . . . . ?
C51B P2B C41B C42B 41.6(2) . . . . ?
C17B P2B C41B C42B -67.6(2) . . . . ?
Fe1B P2B C41B C42B -178.65(15) . . . . ?
C41B P2B C51B C52B -178.78(17) . . . . ?
C17B P2B C51B C52B -67.81(18) . . . . ?
Fe1B P2B C51B C52B 41.9(2) . . . . ?
C41B P2B C51B C53B 57.65(19) . . . . ?
C17B P2B C51B C53B 168.62(17) . . . . ?
Fe1B P2B C51B C53B -81.65(18) . . . . ?
C68B C63B C64B C65B 0.6(4) . . . . ?
C62B C63B C64B C65B -180.0(3) . . . . ?
C63B C64B C65B C66B -1.4(5) . . . . ?
C64B C65B C66B C67B 0.4(5) . . . . ?
C65B C66B C67B C68B 1.4(5) . . . . ?
C66B C67B C68B C63B -2.2(4) . . . . ?
C64B C63B C68B C67B 1.2(4) . . . . ?
C62B C63B C68B C67B -178.3(2) . . . . ?
C78B C73B C74B C75B -4(2) . . . . ?
C72B C73B C74B C75B -179.0(11) . . . . ?
C73B C74B C75B C76B 0(2) . . . . ?
C74B C75B C76B C77B 3.1(16) . . . . ?
C75B C76B C77B C78B -2.1(11) . . . . ?
C76B C77B C78B C73B -2.0(9) . . . . ?
C74B C73B C78B C77B 4.9(12) . . . . ?
C72B C73B C78B C77B -179.9(5) . . . . ?
C78" C73" C74" C75" 9(4) . . . . ?
C72B C73" C74" C75" -179.1(19) . . . . ?
C73" C74" C75" C76" -2(4) . . . . ?
C74" C75" C76" C77" -5(3) . . . . ?
C75" C76" C77" C78" 5(2) . . . . ?
C76" C77" C78" C73" 1(2) . . . . ?
C74" C73" C78" C77" -8(2) . . . . ?
C72B C73" C78" C77" 179.5(11) . . . . ?
C11 C12 C13 C14 -179.6(5) . . . . ?
C12 C13 C14 C15 178.3(6) . . . . ?
C21 C22 C23 C24 -174.2(15) . . . . ?
C22 C23 C24 C25 -179(2) . . . . ?
C31 C32 C33 C34 170.4(15) . . . . ?
C32 C33 C34 C35 159.6(15) . . . . ?
C41 C42 C43 C44 170.9(16) . . . . ?
C42 C43 C44 C45 162.6(18) . . . . ?
