#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:51:32 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707786.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_7707786
loop_
_publ_author_name
'Nguyen, Duc Hanh'
'Merel, Delphine'
'Merle, Nicolas'
'Trivelli, Xavier'
'Capet, Frédéric'
'Gauvin, Régis M'
_publ_section_title
;
 Isonitrile ruthenium and iron PNP complexes: synthesis, characterization
 and catalytic assessment for base-free dehydrogenative coupling of
 alcohols.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10067
_journal_page_last               10081
_journal_paper_doi               10.1039/d1dt01722e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C32 H51 Br Fe N3 P2, Br'
_chemical_formula_sum            'C32 H51 Br2 Fe N3 P2'
_chemical_formula_weight         755.36
_chemical_name_systematic        '[Fe(Br)(PhCH2NC)2(PNPH)](Br)'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   39.4540(9)
_cell_length_b                   39.4540(9)
_cell_length_c                   14.1270(4)
_cell_measurement_reflns_used    8284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.59
_cell_volume                     19044.2(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64411
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         1.560
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1329 before and 0.0607 after correction. The Ratio of minimum to maximum transmission is 0.6580. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       needle
_exptl_crystal_F_000             7020
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/pentane'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8648
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+10.1109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6301
_reflns_number_total             8648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01722e2.cif
_cod_data_source_block           mo_dhng049_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7707785--7707792.cif.'
_cod_original_cell_volume        19044.2(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7707786
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.531
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11), C14(H14), C1(H1A)
3.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C18(H18A,H18B), C9(H9A,H9B), C10(H10A,H10B), C7(H7A,H7B),
 C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C28(H28), C21(H21), C32(H32), C29(H29), C22(H22),
 C23(H23), C31(H31), C30(H30)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C2(H2A,H2B,H2C), C12(H12A,H12B,H12C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Br2 Br 0.61729(2) 0.58011(2) 0.49021(2) 0.02527(8) Uani 1 1 d . . . . .
Br1 Br 0.72991(2) 0.50484(2) 0.46263(3) 0.03626(10) Uani 1 1 d . . . . .
Fe1 Fe 0.72054(2) 0.56178(2) 0.43242(3) 0.02150(11) Uani 1 1 d . . . . .
P1 P 0.74152(2) 0.58539(2) 0.58121(6) 0.02707(18) Uani 1 1 d . . . . .
P2 P 0.68683(2) 0.53326(2) 0.29666(6) 0.02508(18) Uani 1 1 d . . . . .
N3 N 0.71264(6) 0.63190(7) 0.39718(16) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.80006(7) 0.60534(7) 0.34578(17) 0.0228(5) Uani 1 1 d . . . . .
N1 N 0.66611(7) 0.53076(7) 0.49641(19) 0.0273(6) Uani 1 1 d . . . . .
H1 H 0.6565(9) 0.5466(9) 0.492(2) 0.033 Uiso 1 1 d R . . . .
C27 C 0.72012(8) 0.69328(8) 0.45758(19) 0.0208(6) Uani 1 1 d . . . . .
C25 C 0.71460(8) 0.60410(8) 0.41035(19) 0.0200(6) Uani 1 1 d . . . . .
C17 C 0.76904(8) 0.58792(8) 0.3786(2) 0.0216(6) Uani 1 1 d . . . . .
C20 C 0.83153(8) 0.68977(8) 0.2892(2) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.808924 0.674361 0.251802 0.029 Uiso 1 1 calc R . . . .
C19 C 0.85212(8) 0.67305(8) 0.3278(2) 0.0221(6) Uani 1 1 d . . . . .
C26 C 0.70239(8) 0.66177(8) 0.3828(2) 0.0230(6) Uani 1 1 d . . . . .
H26A H 0.673549 0.649713 0.384103 0.028 Uiso 1 1 calc R . . . .
H26B H 0.711648 0.673724 0.319576 0.028 Uiso 1 1 calc R . . . .
C24 C 0.88506(9) 0.69584(9) 0.3821(2) 0.0293(7) Uani 1 1 d . . . . .
H24 H 0.899503 0.684694 0.408074 0.035 Uiso 1 1 calc R . . . .
C28 C 0.69679(9) 0.69445(9) 0.5301(2) 0.0295(7) Uani 1 1 d . . . . .
H28 H 0.669836 0.675145 0.532791 0.035 Uiso 1 1 calc R . . . .
C21 C 0.84383(9) 0.72868(9) 0.3052(2) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.829837 0.740098 0.278150 0.037 Uiso 1 1 calc R . . . .
C4 C 0.75659(9) 0.63740(9) 0.6034(2) 0.0294(7) Uani 1 1 d . . . . .
H4 H 0.736898 0.642114 0.570387 0.035 Uiso 1 1 calc R . . . .
C18 C 0.83888(8) 0.63046(9) 0.3110(2) 0.0324(8) Uani 1 1 d . . . . .
H18A H 0.839626 0.625956 0.242252 0.039 Uiso 1 1 calc R . . . .
H18B H 0.857180 0.623851 0.342848 0.039 Uiso 1 1 calc R . . . .
C32 C 0.75937(9) 0.72139(9) 0.4548(2) 0.0287(7) Uani 1 1 d . . . . .
H32 H 0.775507 0.721002 0.405402 0.034 Uiso 1 1 calc R . . . .
C6 C 0.79617(9) 0.66515(9) 0.5573(2) 0.0307(7) Uani 1 1 d . . . . .
H6A H 0.816613 0.661555 0.586939 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.802289 0.692277 0.566014 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.794903 0.659359 0.489519 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.63809(8) 0.49551(8) 0.4440(2) 0.0339(8) Uani 1 1 d . . . . .
H9A H 0.611794 0.484228 0.472926 0.041 Uiso 1 1 calc R . . . .
H9B H 0.646358 0.475611 0.446766 0.041 Uiso 1 1 calc R . . . .
C29 C 0.71255(10) 0.72346(9) 0.5982(2) 0.0369(8) Uani 1 1 d . . . . .
H29 H 0.696403 0.724291 0.646962 0.044 Uiso 1 1 calc R . . . .
C10 C 0.63663(8) 0.50650(9) 0.3421(2) 0.0310(7) Uani 1 1 d . . . . .
H10A H 0.624420 0.523110 0.338304 0.037 Uiso 1 1 calc R . . . .
H10B H 0.620803 0.482635 0.303900 0.037 Uiso 1 1 calc R . . . .
C16 C 0.72693(9) 0.59752(9) 0.1753(2) 0.0346(8) Uani 1 1 d . . . . .
H16A H 0.735531 0.615987 0.228304 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.726134 0.610774 0.117334 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.745307 0.587873 0.166833 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.87648(10) 0.75122(10) 0.3606(2) 0.0379(8) Uani 1 1 d . . . . .
H22 H 0.884731 0.777956 0.372259 0.045 Uiso 1 1 calc R . . . .
C23 C 0.89695(10) 0.73460(10) 0.3987(2) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.919406 0.750001 0.436554 0.047 Uiso 1 1 calc R . . . .
C7 C 0.69530(9) 0.56056(10) 0.6473(2) 0.0374(8) Uani 1 1 d . . . . .
H7A H 0.700241 0.555335 0.712951 0.045 Uiso 1 1 calc R . . . .
H7B H 0.683325 0.577403 0.649957 0.045 Uiso 1 1 calc R . . . .
C31 C 0.77529(10) 0.75025(9) 0.5243(2) 0.0361(8) Uani 1 1 d . . . . .
H31 H 0.802350 0.769278 0.522728 0.043 Uiso 1 1 calc R . . . .
C30 C 0.75185(11) 0.75123(9) 0.5951(2) 0.0395(9) Uani 1 1 d . . . . .
H30 H 0.762748 0.771095 0.642096 0.047 Uiso 1 1 calc R . . . .
C11 C 0.69337(9) 0.49509(9) 0.2369(2) 0.0338(8) Uani 1 1 d . U . . .
H11 H 0.688411 0.475122 0.286728 0.041 Uiso 1 1 calc R . . . .
C3 C 0.81258(9) 0.58480(11) 0.5849(3) 0.0419(9) Uani 1 1 d . . . . .
H3A H 0.802928 0.564317 0.536308 0.063 Uiso 1 1 calc GR . . . .
H3B H 0.832452 0.583338 0.623442 0.063 Uiso 1 1 calc GR . . . .
H3C H 0.824147 0.610507 0.554322 0.063 Uiso 1 1 calc GR . . . .
C14 C 0.68649(9) 0.56341(9) 0.1958(2) 0.0357(8) Uani 1 1 d . . . . .
H14 H 0.678987 0.546078 0.138837 0.043 Uiso 1 1 calc R . . . .
C1 C 0.77842(9) 0.57888(11) 0.6483(2) 0.0393(8) Uani 1 1 d . . . . .
H1A H 0.789775 0.600308 0.696468 0.047 Uiso 1 1 calc R . . . .
C5 C 0.75605(10) 0.64800(11) 0.7071(2) 0.0397(8) Uani 1 1 d . . . . .
H5A H 0.730596 0.629681 0.735032 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.760425 0.674695 0.711338 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.776778 0.646441 0.741618 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.65664(10) 0.57651(11) 0.2030(3) 0.0442(9) Uani 1 1 d . . . . .
H15A H 0.630396 0.554047 0.192749 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.662109 0.596480 0.154794 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.658003 0.587505 0.265971 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.66790(9) 0.52244(10) 0.5981(2) 0.0383(8) Uani 1 1 d . . . . .
H8A H 0.677594 0.503784 0.605244 0.046 Uiso 1 1 calc R . . . .
H8B H 0.641471 0.510612 0.626565 0.046 Uiso 1 1 calc R . . . .
C13 C 0.73569(9) 0.51089(10) 0.2058(3) 0.0422(9) Uani 1 1 d . . . . .
H13A H 0.741579 0.528823 0.152301 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.739355 0.489082 0.186435 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.753299 0.524916 0.258533 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.76237(12) 0.54083(11) 0.7028(3) 0.0542(11) Uani 1 1 d . . . . .
H2A H 0.741581 0.538118 0.745507 0.081 Uiso 1 1 calc GR . . . .
H2B H 0.783424 0.540929 0.739811 0.081 Uiso 1 1 calc GR . . . .
H2C H 0.751709 0.518824 0.658300 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.66522(10) 0.47267(11) 0.1567(3) 0.0587(12) Uani 1 1 d . U . . .
H12A H 0.638263 0.463040 0.177809 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.668409 0.450467 0.138368 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.670864 0.490075 0.102200 0.088 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 Br1 91.33(3) . . ?
P1 Fe1 P2 168.03(3) . . ?
P2 Fe1 Br1 90.70(2) . . ?
N1 Fe1 Br1 88.28(7) . . ?
N1 Fe1 P1 84.06(8) . . ?
N1 Fe1 P2 84.21(8) . . ?
C25 Fe1 Br1 179.00(9) . . ?
C25 Fe1 P1 88.29(9) . . ?
C25 Fe1 P2 89.86(9) . . ?
C25 Fe1 N1 92.60(11) . . ?
C17 Fe1 Br1 89.69(8) . . ?
C17 Fe1 P1 95.11(9) . . ?
C17 Fe1 P2 96.70(9) . . ?
C17 Fe1 N1 177.79(11) . . ?
C17 Fe1 C25 89.42(12) . . ?
C4 P1 Fe1 117.23(10) . . ?
C4 P1 C1 103.11(15) . . ?
C7 P1 Fe1 100.96(11) . . ?
C7 P1 C4 100.82(15) . . ?
C7 P1 C1 107.72(15) . . ?
C1 P1 Fe1 124.24(12) . . ?
C10 P2 Fe1 100.66(11) . . ?
C10 P2 C11 103.93(14) . . ?
C10 P2 C14 106.60(15) . . ?
C11 P2 Fe1 119.95(11) . . ?
C11 P2 C14 102.65(16) . . ?
C14 P2 Fe1 121.12(11) . . ?
C25 N3 C26 169.2(3) . . ?
C17 N2 C18 173.7(3) . . ?
Fe1 N1 H1 104(2) . . ?
C9 N1 Fe1 113.89(19) . . ?
C9 N1 H1 104(2) . . ?
C9 N1 C8 112.0(2) . . ?
C8 N1 Fe1 113.77(18) . . ?
C8 N1 H1 108(2) . . ?
C28 C27 C26 120.0(3) . . ?
C32 C27 C26 120.8(3) . . ?
C32 C27 C28 119.2(3) . . ?
N3 C25 Fe1 176.9(2) . . ?
N2 C17 Fe1 178.3(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C20 C19 C18 120.6(3) . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 C18 120.0(3) . . ?
N3 C26 C27 111.8(2) . . ?
N3 C26 H26A 109.3 . . ?
N3 C26 H26B 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
P1 C4 H4 106.1 . . ?
C6 C4 P1 111.5(2) . . ?
C6 C4 H4 106.1 . . ?
C5 C4 P1 115.1(2) . . ?
C5 C4 H4 106.1 . . ?
C5 C4 C6 111.1(3) . . ?
N2 C18 C19 111.8(2) . . ?
N2 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 109.0(2) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
P2 C10 H10A 110.0 . . ?
P2 C10 H10B 110.0 . . ?
C9 C10 P2 108.3(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
P1 C7 H7A 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 P1 108.8(2) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
P2 C11 H11 105.5 . . ?
C13 C11 P2 111.6(2) . . ?
C13 C11 H11 105.5 . . ?
C12 C11 P2 117.0(2) . . ?
C12 C11 H11 105.5 . . ?
C12 C11 C13 110.7(3) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
P2 C14 H14 105.9 . . ?
C16 C14 P2 111.9(2) . . ?
C16 C14 H14 105.9 . . ?
C15 C14 P2 115.1(2) . . ?
C15 C14 C16 111.4(3) . . ?
C15 C14 H14 105.9 . . ?
P1 C1 H1A 106.3 . . ?
C3 C1 P1 111.7(2) . . ?
C3 C1 H1A 106.3 . . ?
C2 C1 P1 115.3(2) . . ?
C2 C1 C3 110.3(3) . . ?
C2 C1 H1A 106.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C8 C7 108.3(3) . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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
Br1 Fe1 2.4894(5) . ?
Fe1 P1 2.2804(9) . ?
Fe1 P2 2.2840(9) . ?
Fe1 N1 2.073(2) . ?
Fe1 C25 1.826(3) . ?
Fe1 C17 1.824(3) . ?
P1 C4 1.855(3) . ?
P1 C7 1.836(3) . ?
P1 C1 1.860(3) . ?
P2 C10 1.833(3) . ?
P2 C11 1.854(3) . ?
P2 C14 1.860(3) . ?
N3 C25 1.152(3) . ?
N3 C26 1.439(3) . ?
N2 C17 1.160(3) . ?
N2 C18 1.433(4) . ?
N1 H1 0.88(3) . ?
N1 C9 1.472(4) . ?
N1 C8 1.483(4) . ?
C27 C26 1.511(4) . ?
C27 C28 1.393(4) . ?
C27 C32 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(4) . ?
C20 C21 1.378(4) . ?
C19 C24 1.385(4) . ?
C19 C18 1.508(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.377(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C4 H4 1.0000 . ?
C4 C6 1.533(4) . ?
C4 C5 1.527(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C31 1.392(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C14 1.515(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.377(5) . ?
C30 H30 0.9500 . ?
C11 H11 1.0000 . ?
C11 C13 1.526(4) . ?
C11 C12 1.523(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C1 1.536(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.508(4) . ?
C1 H1A 1.0000 . ?
C1 C2 1.515(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 1414 365 ' '
2 0.333 0.667 0.197 1415 365 ' '
3 0.667 0.333 0.864 1416 365 ' '
