#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:09:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718223.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_7718223
loop_
_publ_author_name
'Feil, Christoph M.'
'Goerigk, Florian'
'Stöckl, Yannick'
'Nieger, Martin'
'Gudat, Dietrich'
_publ_section_title
;
 Diverse reactivity of a cationic N-heterocyclic phosphenium complex
 towards anionic substrates - substitution vs. reduction.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1806
_journal_page_last               1814
_journal_paper_doi               10.1039/d4dt03352c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C53 H65 B Fe N2 O3 P2, 0.5(C6 H14)'
_chemical_formula_sum            'C56 H72 B Fe N2 O3 P2'
_chemical_formula_weight         949.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                91.523(5)
_cell_angle_beta                 97.740(4)
_cell_angle_gamma                104.937(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7867(8)
_cell_length_b                   14.0597(8)
_cell_length_c                   16.5324(10)
_cell_measurement_reflns_used    5356
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      66.624
_cell_measurement_theta_min      2.703
_cell_volume                     2617.6(3)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33473
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.624
_diffrn_reflns_theta_max         66.624
_diffrn_reflns_theta_min         2.703
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.7491
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       plate
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0548
_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)+(0.0440P)²+0.4343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5356
_reflns_number_total             8928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03352c3.cif
_cod_data_source_block           gud600a
_cod_database_code               7718223
_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   0.731
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.50872(5) 0.61876(4) 0.75223(4) 0.02564(17) Uani 1 1 d . . . . .
C1 C 0.5639(4) 0.5746(3) 0.6679(3) 0.0332(10) Uani 1 1 d . . . . .
O1 O 0.5998(3) 0.5450(2) 0.61271(18) 0.0436(7) Uani 1 1 d . . . . .
C2 C 0.3687(4) 0.6466(3) 0.7292(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.2744(3) 0.6577(2) 0.7139(2) 0.0563(9) Uani 1 1 d . . . . .
C3 C 0.5861(3) 0.6143(3) 0.8523(3) 0.0330(10) Uani 1 1 d . . . . .
O3 O 0.6346(3) 0.6083(2) 0.91696(19) 0.0460(8) Uani 1 1 d . . . . .
P1 P 0.60672(8) 0.76575(7) 0.74073(6) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.5762(2) 0.8549(2) 0.68764(18) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.7480(2) 0.8283(2) 0.76409(17) 0.0207(7) Uani 1 1 d . . . . .
C4 C 0.7781(3) 0.9215(2) 0.7295(2) 0.0209(8) Uani 1 1 d . . . . .
C5 C 0.6759(3) 0.9336(3) 0.6869(2) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.672963 0.991206 0.658900 0.029 Uiso 1 1 calc R U . . .
B1 B 0.9114(4) 0.9953(3) 0.7233(3) 0.0239(10) Uani 1 1 d . . . . .
C6 C 1.0160(3) 0.9953(3) 0.7999(2) 0.0260(9) Uani 1 1 d . . . . .
H6A H 0.986094 1.004173 0.851966 0.031 Uiso 1 1 calc R U . . .
H6B H 1.034142 0.930394 0.798791 0.031 Uiso 1 1 calc R U . . .
C7 C 1.1308(3) 1.0766(3) 0.7975(2) 0.0303(9) Uani 1 1 d . . . . .
H7A H 1.189609 1.072942 0.844360 0.045 Uiso 1 1 calc R U . . .
H7B H 1.162007 1.067395 0.746630 0.045 Uiso 1 1 calc R U . . .
H7C H 1.113932 1.141218 0.799837 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9474(3) 0.9563(3) 0.6378(2) 0.0308(9) Uani 1 1 d . . . . .
H8A H 1.032526 0.988072 0.636831 0.037 Uiso 1 1 calc R U . . .
H8B H 0.938374 0.884391 0.639563 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8780(4) 0.9743(3) 0.5581(2) 0.0462(12) Uani 1 1 d . . . . .
H9A H 0.907445 0.947975 0.512030 0.069 Uiso 1 1 calc R U . . .
H9B H 0.793690 0.941274 0.556824 0.069 Uiso 1 1 calc R U . . .
H9C H 0.888202 1.045351 0.554081 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8941(3) 1.1071(3) 0.7150(2) 0.0324(10) Uani 1 1 d . . . . .
H10A H 0.967823 1.150269 0.699862 0.039 Uiso 1 1 calc R U . . .
H10B H 0.829374 1.104832 0.669475 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8656(4) 1.1540(3) 0.7912(3) 0.0428(11) Uani 1 1 d . . . . .
H11A H 0.856982 1.220151 0.780266 0.064 Uiso 1 1 calc R U . . .
H11B H 0.791362 1.113266 0.806006 0.064 Uiso 1 1 calc R U . . .
H11C H 0.930162 1.158818 0.836469 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4583(3) 0.8604(2) 0.6518(2) 0.0224(8) Uani 1 1 d . . . . .
C13 C 0.3884(3) 0.8924(3) 0.7036(2) 0.0257(9) Uani 1 1 d . . . . .
C14 C 0.2768(3) 0.8989(3) 0.6686(3) 0.0318(9) Uani 1 1 d . . . . .
H14 H 0.227149 0.920708 0.701535 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2379(3) 0.8741(3) 0.5870(3) 0.0352(10) Uani 1 1 d . . . . .
H15 H 0.160851 0.877767 0.564273 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3087(3) 0.8440(3) 0.5373(2) 0.0337(10) Uani 1 1 d . . . . .
H16 H 0.279792 0.827789 0.480850 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4221(3) 0.8368(3) 0.5683(2) 0.0269(9) Uani 1 1 d . . . . .
C18 C 0.8222(3) 0.8018(3) 0.8332(2) 0.0244(8) Uani 1 1 d . . . . .
C19 C 0.8894(3) 0.7352(3) 0.8211(2) 0.0289(9) Uani 1 1 d . . . . .
C20 C 0.9597(4) 0.7141(3) 0.8904(3) 0.0397(11) Uani 1 1 d . . . . .
H20 H 1.007534 0.669992 0.884493 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9604(4) 0.7559(3) 0.9662(3) 0.0456(12) Uani 1 1 d . . . . .
H21 H 1.009055 0.741042 1.012199 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8907(4) 0.8199(3) 0.9764(2) 0.0372(10) Uani 1 1 d . . . . .
H22 H 0.891071 0.847245 1.029658 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8205(3) 0.8446(3) 0.9105(2) 0.0280(9) Uani 1 1 d . . . . .
C24 C 0.4309(4) 0.9227(3) 0.7935(3) 0.0390(11) Uani 1 1 d . . . . .
H24 H 0.500740 0.895992 0.810414 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3372(4) 0.8805(3) 0.8483(3) 0.0494(12) Uani 1 1 d . . . . .
H25A H 0.369447 0.902393 0.905522 0.074 Uiso 1 1 calc R U . . .
H25B H 0.266387 0.903770 0.832231 0.074 Uiso 1 1 calc R U . . .
H25C H 0.315875 0.808251 0.842296 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4733(4) 1.0350(3) 0.8076(3) 0.0599(14) Uani 1 1 d . . . . .
H26A H 0.500322 1.052813 0.866029 0.090 Uiso 1 1 calc R U . . .
H26B H 0.539108 1.060380 0.776805 0.090 Uiso 1 1 calc R U . . .
H26C H 0.407785 1.063874 0.788955 0.090 Uiso 1 1 calc R U . . .
C27 C 0.4996(3) 0.8057(3) 0.5124(2) 0.0320(9) Uani 1 1 d . . . . .
H27 H 0.579663 0.813327 0.545000 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4505(4) 0.6967(3) 0.4818(3) 0.0452(11) Uani 1 1 d . . . . .
H28A H 0.502428 0.678880 0.445901 0.068 Uiso 1 1 calc R U . . .
H28B H 0.447122 0.655287 0.528686 0.068 Uiso 1 1 calc R U . . .
H28C H 0.370478 0.686406 0.451441 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5161(4) 0.8699(3) 0.4397(3) 0.0495(12) Uani 1 1 d . . . . .
H29A H 0.566640 0.847016 0.405392 0.074 Uiso 1 1 calc R U . . .
H29B H 0.438544 0.865361 0.407406 0.074 Uiso 1 1 calc R U . . .
H29C H 0.553625 0.938634 0.459517 0.074 Uiso 1 1 calc R U . . .
C30 C 0.8892(3) 0.6853(3) 0.7390(3) 0.0343(10) Uani 1 1 d . . . . .
H30 H 0.832283 0.706667 0.697609 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8472(4) 0.5722(3) 0.7417(3) 0.0428(11) Uani 1 1 d . . . . .
H31A H 0.847617 0.541107 0.687973 0.064 Uiso 1 1 calc R U . . .
H31B H 0.900757 0.549980 0.783017 0.064 Uiso 1 1 calc R U . . .
H31C H 0.766508 0.553605 0.755653 0.064 Uiso 1 1 calc R U . . .
C32 C 1.0119(4) 0.7139(3) 0.7119(3) 0.0470(12) Uani 1 1 d . . . . .
H32A H 1.008503 0.680302 0.658578 0.070 Uiso 1 1 calc R U . . .
H32B H 1.036711 0.785476 0.707470 0.070 Uiso 1 1 calc R U . . .
H32C H 1.069232 0.694406 0.752234 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7437(3) 0.9144(3) 0.9246(2) 0.0309(9) Uani 1 1 d . . . . .
H33 H 0.711668 0.933449 0.870131 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6383(4) 0.8610(3) 0.9663(3) 0.0444(11) Uani 1 1 d . . . . .
H34A H 0.589473 0.906053 0.975184 0.067 Uiso 1 1 calc R U . . .
H34B H 0.590282 0.803458 0.931274 0.067 Uiso 1 1 calc R U . . .
H34C H 0.667888 0.839357 1.019010 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8144(4) 1.0089(3) 0.9758(3) 0.0411(11) Uani 1 1 d . . . . .
H35A H 0.761777 1.051161 0.983251 0.062 Uiso 1 1 calc R U . . .
H35B H 0.847515 0.991730 1.029307 0.062 Uiso 1 1 calc R U . . .
H35C H 0.879115 1.044136 0.947434 0.062 Uiso 1 1 calc R U . . .
P2 P 0.40242(8) 0.46518(7) 0.76632(6) 0.0249(2) Uani 1 1 d . . . . .
C36 C 0.4923(3) 0.3884(3) 0.8136(2) 0.0266(9) Uani 1 1 d . . . . .
C37 C 0.4848(3) 0.3542(3) 0.8909(2) 0.0328(10) Uani 1 1 d . . . . .
H37 H 0.428129 0.368521 0.921757 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5604(4) 0.2987(3) 0.9234(3) 0.0395(11) Uani 1 1 d . . . . .
H38 H 0.554918 0.275224 0.976506 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6429(4) 0.2776(3) 0.8792(3) 0.0411(11) Uani 1 1 d . . . . .
H39 H 0.694599 0.240209 0.901834 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6500(4) 0.3110(3) 0.8023(3) 0.0462(12) Uani 1 1 d . . . . .
H40 H 0.706507 0.296228 0.771590 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5761(4) 0.3654(3) 0.7696(2) 0.0357(10) Uani 1 1 d . . . . .
H41 H 0.581926 0.387928 0.716305 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2835(3) 0.4602(3) 0.8276(2) 0.0272(9) Uani 1 1 d . . . . .
C43 C 0.1679(4) 0.4095(3) 0.7991(3) 0.0459(12) Uani 1 1 d . . . . .
H43 H 0.149356 0.372562 0.747910 0.055 Uiso 1 1 calc R U . . .
C44 C 0.0775(4) 0.4123(4) 0.8453(3) 0.0563(14) Uani 1 1 d . . . . .
H44 H -0.002476 0.379507 0.824023 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1027(4) 0.4610(3) 0.9198(3) 0.0469(12) Uani 1 1 d . . . . .
H45 H 0.040918 0.460383 0.951385 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2172(4) 0.5113(3) 0.9498(3) 0.0532(13) Uani 1 1 d . . . . .
H46 H 0.235084 0.546161 1.001925 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3072(4) 0.5107(3) 0.9032(3) 0.0477(12) Uani 1 1 d . . . . .
H47 H 0.386526 0.545909 0.923959 0.057 Uiso 1 1 calc R U . . .
C48 C 0.3277(3) 0.3921(3) 0.6727(2) 0.0291(9) Uani 1 1 d . . . . .
C49 C 0.3031(3) 0.4345(3) 0.6000(2) 0.0336(10) Uani 1 1 d . . . . .
H49 H 0.328200 0.504149 0.597990 0.040 Uiso 1 1 calc R U . . .
C50 C 0.2427(4) 0.3777(3) 0.5303(3) 0.0413(11) Uani 1 1 d . . . . .
H50 H 0.227835 0.408120 0.480811 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2040(4) 0.2766(3) 0.5330(3) 0.0424(11) Uani 1 1 d . . . . .
H51 H 0.161849 0.237358 0.485399 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2267(4) 0.2326(3) 0.6050(3) 0.0407(11) Uani 1 1 d . . . . .
H52 H 0.199047 0.163043 0.606906 0.049 Uiso 1 1 calc R U . . .
C53 C 0.2898(3) 0.2896(3) 0.6746(2) 0.0353(10) Uani 1 1 d . . . . .
H53 H 0.307173 0.258859 0.723495 0.042 Uiso 1 1 calc R U . . .
C1S C 0.1047(5) 0.6558(4) 0.3769(3) 0.0701(16) Uani 1 1 d . . . . .
H1S1 H 0.160222 0.721576 0.382513 0.105 Uiso 1 1 calc R U . . .
H1S2 H 0.135327 0.610813 0.344938 0.105 Uiso 1 1 calc R U . . .
H1S3 H 0.027296 0.659404 0.348919 0.105 Uiso 1 1 calc R U . . .
C2S C 0.0913(6) 0.6184(4) 0.4597(4) 0.092(2) Uani 1 1 d . . . . .
H2S1 H 0.062542 0.665440 0.491853 0.111 Uiso 1 1 calc R U . . .
H2S2 H 0.170378 0.616936 0.487880 0.111 Uiso 1 1 calc R U . . .
C3S C 0.0095(5) 0.5195(4) 0.4594(3) 0.0665(15) Uani 1 1 d . . . . .
H3S1 H 0.039924 0.472529 0.428402 0.080 Uiso 1 1 calc R U . . .
H3S2 H -0.068491 0.520767 0.429230 0.080 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 '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'
Fe Fe -1.1336 3.1974 '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
C1 Fe1 C2 115.8(2) . . ?
C1 Fe1 C3 117.50(19) . . ?
C2 Fe1 C3 126.05(19) . . ?
C1 Fe1 P1 91.84(12) . . ?
C2 Fe1 P1 93.35(13) . . ?
C3 Fe1 P1 92.76(12) . . ?
C1 Fe1 P2 89.56(12) . . ?
C2 Fe1 P2 85.64(13) . . ?
C3 Fe1 P2 86.98(12) . . ?
P1 Fe1 P2 178.53(5) . . ?
O1 C1 Fe1 179.5(4) . . ?
O2 C2 Fe1 175.3(3) . . ?
O3 C3 Fe1 177.9(3) . . ?
N1 P1 N2 91.43(14) . . ?
N1 P1 Fe1 132.50(11) . . ?
N2 P1 Fe1 135.01(11) . . ?
C5 N1 C12 121.5(3) . . ?
C5 N1 P1 112.2(2) . . ?
C12 N1 P1 126.0(2) . . ?
C4 N2 C18 122.9(3) . . ?
C4 N2 P1 114.8(2) . . ?
C18 N2 P1 119.9(2) . . ?
C5 C4 N2 106.7(3) . . ?
C5 C4 B1 123.2(3) . . ?
N2 C4 B1 129.2(3) . . ?
C4 C5 N1 114.9(3) . . ?
C4 C5 H5 122.6 . . ?
N1 C5 H5 122.6 . . ?
C10 B1 C6 109.9(3) . . ?
C10 B1 C8 110.0(3) . . ?
C6 B1 C8 109.6(3) . . ?
C10 B1 C4 106.5(3) . . ?
C6 B1 C4 115.9(3) . . ?
C8 B1 C4 104.6(3) . . ?
C7 C6 B1 113.1(3) . . ?
C7 C6 H6A 108.9 . . ?
B1 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
B1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 B1 117.1(3) . . ?
C9 C8 H8A 108.0 . . ?
B1 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
B1 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 B1 115.5(3) . . ?
C11 C10 H10A 108.4 . . ?
B1 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
B1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 123.5(3) . . ?
C17 C12 N1 118.8(3) . . ?
C13 C12 N1 117.6(3) . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 C24 119.6(3) . . ?
C12 C13 C24 123.1(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 116.3(3) . . ?
C12 C17 C27 123.2(3) . . ?
C16 C17 C27 120.5(3) . . ?
C19 C18 C23 122.9(4) . . ?
C19 C18 N2 120.2(3) . . ?
C23 C18 N2 116.9(3) . . ?
C18 C19 C20 117.0(4) . . ?
C18 C19 C30 123.8(3) . . ?
C20 C19 C30 119.2(4) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.3(4) . . ?
C22 C23 C33 119.5(4) . . ?
C18 C23 C33 123.2(3) . . ?
C13 C24 C26 111.0(4) . . ?
C13 C24 C25 113.1(3) . . ?
C26 C24 C25 110.3(4) . . ?
C13 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C27 C29 112.5(3) . . ?
C17 C27 C28 111.5(3) . . ?
C29 C27 C28 109.8(3) . . ?
C17 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C30 C32 111.7(3) . . ?
C19 C30 C31 110.6(3) . . ?
C32 C30 C31 109.5(3) . . ?
C19 C30 H30 108.3 . . ?
C32 C30 H30 108.3 . . ?
C31 C30 H30 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 C35 112.4(3) . . ?
C23 C33 C34 109.9(3) . . ?
C35 C33 C34 110.0(3) . . ?
C23 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 P2 C48 102.33(17) . . ?
C36 P2 C42 106.71(17) . . ?
C48 P2 C42 103.89(17) . . ?
C36 P2 Fe1 112.82(12) . . ?
C48 P2 Fe1 116.64(13) . . ?
C42 P2 Fe1 113.30(12) . . ?
C37 C36 C41 118.5(4) . . ?
C37 C36 P2 123.9(3) . . ?
C41 C36 P2 117.6(3) . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 121.0(4) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
C43 C42 C47 118.1(4) . . ?
C43 C42 P2 121.6(3) . . ?
C47 C42 P2 120.3(3) . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 121.4(4) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C53 118.5(4) . . ?
C49 C48 P2 122.4(3) . . ?
C53 C48 P2 119.0(3) . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 119.7(4) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.2(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 114.6(5) . . ?
C1S C2S H2S1 108.6 . . ?
C3S C2S H2S1 108.6 . . ?
C1S C2S H2S2 108.6 . . ?
C3S C2S H2S2 108.6 . . ?
H2S1 C2S H2S2 107.6 . . ?
C2S C3S C3S 116.5(6) . 2_566 ?
C2S C3S H3S1 108.2 . . ?
C3S C3S H3S1 108.2 2_566 . ?
C2S C3S H3S2 108.2 . . ?
C3S C3S H3S2 108.2 2_566 . ?
H3S1 C3S H3S2 107.3 . . ?
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 C1 1.777(5) . ?
Fe1 C2 1.788(4) . ?
Fe1 C3 1.789(5) . ?
Fe1 P1 2.1191(11) . ?
Fe1 P2 2.2354(11) . ?
C1 O1 1.167(5) . ?
C2 O2 1.157(5) . ?
C3 O3 1.158(5) . ?
P1 N1 1.637(3) . ?
P1 N2 1.659(3) . ?
N1 C5 1.392(4) . ?
N1 C12 1.457(4) . ?
N2 C4 1.423(4) . ?
N2 C18 1.460(4) . ?
C4 C5 1.363(5) . ?
C4 B1 1.662(5) . ?
C5 H5 0.9500 . ?
B1 C10 1.643(5) . ?
B1 C6 1.644(5) . ?
B1 C8 1.650(6) . ?
C6 C7 1.535(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.518(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.524(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.393(5) . ?
C12 C13 1.406(5) . ?
C13 C14 1.390(5) . ?
C13 C24 1.516(6) . ?
C14 C15 1.371(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 H16 0.9500 . ?
C17 C27 1.513(5) . ?
C18 C19 1.399(5) . ?
C18 C23 1.402(5) . ?
C19 C20 1.406(5) . ?
C19 C30 1.511(5) . ?
C20 C21 1.368(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C33 1.529(5) . ?
C24 C26 1.529(6) . ?
C24 C25 1.535(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.527(5) . ?
C27 C28 1.537(5) . ?
C27 H27 1.0000 . ?
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 C32 1.530(5) . ?
C30 C31 1.542(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.535(5) . ?
C33 C34 1.536(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
P2 C36 1.819(4) . ?
P2 C48 1.818(4) . ?
P2 C42 1.825(4) . ?
C36 C37 1.383(5) . ?
C36 C41 1.397(5) . ?
C37 C38 1.395(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.377(6) . ?
C42 C47 1.379(6) . ?
C43 C44 1.399(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.352(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 C53 1.397(5) . ?
C49 C50 1.381(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C1S C2S 1.493(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.473(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C3S 1.487(10) 2_566 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
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
N2 P1 N1 C5 0.7(3) . . . . ?
Fe1 P1 N1 C5 -168.60(18) . . . . ?
N2 P1 N1 C12 -172.7(3) . . . . ?
Fe1 P1 N1 C12 18.0(4) . . . . ?
N1 P1 N2 C4 -1.4(3) . . . . ?
Fe1 P1 N2 C4 167.43(18) . . . . ?
N1 P1 N2 C18 161.2(3) . . . . ?
Fe1 P1 N2 C18 -30.0(3) . . . . ?
C18 N2 C4 C5 -160.4(3) . . . . ?
P1 N2 C4 C5 1.7(4) . . . . ?
C18 N2 C4 B1 30.8(5) . . . . ?
P1 N2 C4 B1 -167.1(3) . . . . ?
N2 C4 C5 N1 -1.1(4) . . . . ?
B1 C4 C5 N1 168.5(3) . . . . ?
C12 N1 C5 C4 173.9(3) . . . . ?
P1 N1 C5 C4 0.2(4) . . . . ?
C5 C4 B1 C10 36.6(5) . . . . ?
N2 C4 B1 C10 -156.3(3) . . . . ?
C5 C4 B1 C6 159.3(3) . . . . ?
N2 C4 B1 C6 -33.6(5) . . . . ?
C5 C4 B1 C8 -79.9(4) . . . . ?
N2 C4 B1 C8 87.2(4) . . . . ?
C10 B1 C6 C7 -49.9(4) . . . . ?
C8 B1 C6 C7 71.2(4) . . . . ?
C4 B1 C6 C7 -170.7(3) . . . . ?
C10 B1 C8 C9 -44.5(4) . . . . ?
C6 B1 C8 C9 -165.5(3) . . . . ?
C4 B1 C8 C9 69.6(4) . . . . ?
C6 B1 C10 C11 -56.7(4) . . . . ?
C8 B1 C10 C11 -177.5(3) . . . . ?
C4 B1 C10 C11 69.6(4) . . . . ?
C5 N1 C12 C17 85.4(4) . . . . ?
P1 N1 C12 C17 -101.8(4) . . . . ?
C5 N1 C12 C13 -92.7(4) . . . . ?
P1 N1 C12 C13 80.1(4) . . . . ?
C17 C12 C13 C14 1.0(5) . . . . ?
N1 C12 C13 C14 179.0(3) . . . . ?
C17 C12 C13 C24 -176.9(4) . . . . ?
N1 C12 C13 C24 1.1(5) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C24 C13 C14 C15 178.4(4) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C13 C12 C17 C16 -1.6(5) . . . . ?
N1 C12 C17 C16 -179.6(3) . . . . ?
C13 C12 C17 C27 177.8(3) . . . . ?
N1 C12 C17 C27 -0.1(5) . . . . ?
C15 C16 C17 C12 0.8(6) . . . . ?
C15 C16 C17 C27 -178.7(4) . . . . ?
C4 N2 C18 C19 -106.3(4) . . . . ?
P1 N2 C18 C19 92.5(4) . . . . ?
C4 N2 C18 C23 74.7(4) . . . . ?
P1 N2 C18 C23 -86.5(3) . . . . ?
C23 C18 C19 C20 -1.8(5) . . . . ?
N2 C18 C19 C20 179.3(3) . . . . ?
C23 C18 C19 C30 177.7(3) . . . . ?
N2 C18 C19 C30 -1.3(5) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C30 C19 C20 C21 -178.5(4) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C18 0.5(6) . . . . ?
C21 C22 C23 C33 179.2(4) . . . . ?
C19 C18 C23 C22 1.1(5) . . . . ?
N2 C18 C23 C22 -180.0(3) . . . . ?
C19 C18 C23 C33 -177.6(3) . . . . ?
N2 C18 C23 C33 1.4(5) . . . . ?
C14 C13 C24 C26 -78.1(5) . . . . ?
C12 C13 C24 C26 99.8(4) . . . . ?
C14 C13 C24 C25 46.4(5) . . . . ?
C12 C13 C24 C25 -135.7(4) . . . . ?
C12 C17 C27 C29 -124.7(4) . . . . ?
C16 C17 C27 C29 54.7(5) . . . . ?
C12 C17 C27 C28 111.5(4) . . . . ?
C16 C17 C27 C28 -69.1(5) . . . . ?
C18 C19 C30 C32 117.4(4) . . . . ?
C20 C19 C30 C32 -63.1(5) . . . . ?
C18 C19 C30 C31 -120.2(4) . . . . ?
C20 C19 C30 C31 59.2(5) . . . . ?
C22 C23 C33 C35 50.4(5) . . . . ?
C18 C23 C33 C35 -131.0(4) . . . . ?
C22 C23 C33 C34 -72.5(4) . . . . ?
C18 C23 C33 C34 106.1(4) . . . . ?
C48 P2 C36 C37 -122.3(3) . . . . ?
C42 P2 C36 C37 -13.5(4) . . . . ?
Fe1 P2 C36 C37 111.5(3) . . . . ?
C48 P2 C36 C41 59.7(3) . . . . ?
C42 P2 C36 C41 168.5(3) . . . . ?
Fe1 P2 C36 C41 -66.5(3) . . . . ?
C41 C36 C37 C38 0.4(6) . . . . ?
P2 C36 C37 C38 -177.6(3) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C38 C39 C40 C41 0.4(7) . . . . ?
C39 C40 C41 C36 0.1(7) . . . . ?
C37 C36 C41 C40 -0.5(6) . . . . ?
P2 C36 C41 C40 177.6(3) . . . . ?
C36 P2 C42 C43 -108.2(4) . . . . ?
C48 P2 C42 C43 -0.5(4) . . . . ?
Fe1 P2 C42 C43 127.0(3) . . . . ?
C36 P2 C42 C47 74.2(4) . . . . ?
C48 P2 C42 C47 -178.1(3) . . . . ?
Fe1 P2 C42 C47 -50.6(4) . . . . ?
C47 C42 C43 C44 1.8(7) . . . . ?
P2 C42 C43 C44 -175.9(4) . . . . ?
C42 C43 C44 C45 -2.8(8) . . . . ?
C43 C44 C45 C46 2.2(8) . . . . ?
C44 C45 C46 C47 -0.7(8) . . . . ?
C43 C42 C47 C46 -0.2(7) . . . . ?
P2 C42 C47 C46 177.5(4) . . . . ?
C45 C46 C47 C42 -0.3(8) . . . . ?
C36 P2 C48 C49 -144.5(3) . . . . ?
C42 P2 C48 C49 104.6(3) . . . . ?
Fe1 P2 C48 C49 -20.8(4) . . . . ?
C36 P2 C48 C53 37.9(3) . . . . ?
C42 P2 C48 C53 -73.0(3) . . . . ?
Fe1 P2 C48 C53 161.6(3) . . . . ?
C53 C48 C49 C50 -0.2(6) . . . . ?
P2 C48 C49 C50 -177.8(3) . . . . ?
C48 C49 C50 C51 1.1(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C53 -0.9(6) . . . . ?
C51 C52 C53 C48 1.8(6) . . . . ?
C49 C48 C53 C52 -1.3(6) . . . . ?
P2 C48 C53 C52 176.4(3) . . . . ?
C1S C2S C3S C3S -178.2(6) . . . 2_566 ?
