#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:51:32 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707792.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_7707792
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, C24 H20 B'
_chemical_formula_sum            'C56 H71 B Br Fe N3 P2'
_chemical_formula_weight         994.66
_chemical_name_systematic        '[Fe(Br)(PhCH2NC)2(PNPH)](BPh4)'
_chemical_properties_physical    Air-sensitive
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-23
_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                100.610(2)
_cell_angle_beta                 98.629(2)
_cell_angle_gamma                111.026(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4473(4)
_cell_length_b                   13.7872(5)
_cell_length_c                   17.7984(7)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.31
_cell_volume                     2504.68(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      99.99
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.198
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1040 before and 0.0500 after correction. The Ratio of minimum to maximum transmission is 0.9221. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/pentane'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.324
_refine_diff_density_min         -2.463
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0486
_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)+(0.0148P)²+6.2687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8094
_reflns_number_total             10246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01722e2.cif
_cod_data_source_block           mo_dhng056_0m
_cod_depositor_comments
'Adding full bibliography for 7707785--7707792.cif.'
_cod_original_cell_volume        2504.68(16)
_cod_database_code               7707792
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C4A \\sim C6B-C4B \\sim C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.04
 C16A-C14A \\sim C16B-C14B \\sim C15A-C14A \\sim C15B-C14B
 with sigma of 0.02
 C16A-C15A \\sim C16B-C15B
 with sigma of 0.04
3. Rigid bond restraints
 C30, C31, C32, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C6B) = Uanis(C6A)
Uanis(C5B) = Uanis(C5A)
Uanis(C4B) = Uanis(C4A)
Uanis(C16A) = Uanis(C16B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
5. Others
 Sof(C4B)=Sof(H4B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C5B)=Sof(H5BA)=
 Sof(H5BB)=Sof(H5BC)=1-FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C4A)=Sof(H4A)=FVAR(1)
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14B)=Sof(H14B)=Sof(C16B)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C14A)=Sof(H14A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1A), C11(H11), C4B(H4B), C14A(H14A), C4A(H4A), C14B(H14B)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C26(H26A,H26B), C9(H9A,H9B), C10(H10A,H10B), C7(H7A,H7B),
 C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C36(H36), C37(H37), C42(H42), C44(H44), C43(H43), C52(H52),
 C46(H46), C41(H41), C40(H40), C47(H47), C34(H34), C56(H56), C53(H53), C48(H48),
  C50(H50), C35(H35), C55(H55), C54(H54), C24(H24), C49(H49), C20(H20),
 C21(H21), C22(H22), C23(H23), C28(H28), C32(H32), C29(H29), C31(H31), C30(H30)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C16A(H16A,H16B,H16C),
 C15A(H15A,H15B,H15C), C12(H12A,H12B,H12C), C6A(H6AA,H6AB,H6AC), C5A(H5AA,H5AB,
 H5AC), C6B(H6BA,H6BB,H6BC), C5B(H5BA,H5BB,H5BC), C15B(H15D,H15E,H15F),
 C16B(H16D,H16E,H16F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.55245(4) 0.74401(4) 0.69677(2) 0.02578(11) Uani 1 1 d . . . . .
P1 P 0.62113(8) 0.90903(7) 0.67241(5) 0.0325(2) Uani 1 1 d . . . . .
P2 P 0.50962(10) 0.59483(8) 0.74204(5) 0.0429(2) Uani 1 1 d . . . . .
N2 N 0.3846(2) 0.8082(2) 0.79032(15) 0.0266(6) Uani 1 1 d . . . . .
N3 N 0.3434(2) 0.6350(2) 0.54993(15) 0.0299(6) Uani 1 1 d . . . . .
N1 N 0.7035(3) 0.8175(3) 0.79592(16) 0.0397(7) Uani 1 1 d . . . . .
C33 C 0.4299(3) 0.2441(2) 0.89364(16) 0.0209(6) Uani 1 1 d . . . . .
C38 C 0.5194(3) 0.2068(2) 0.86652(17) 0.0232(6) Uani 1 1 d . . . . .
H38 H 0.489165 0.134575 0.836138 0.028 Uiso 1 1 calc R . . . .
C45 C 0.1822(2) 0.2243(2) 0.89292(17) 0.0202(6) Uani 1 1 d . . . . .
C39 C 0.2657(3) 0.0816(2) 0.93616(16) 0.0200(6) Uani 1 1 d . . . . .
C36 C 0.6971(3) 0.3771(2) 0.92566(18) 0.0259(6) Uani 1 1 d . . . . .
H36 H 0.786050 0.421849 0.936029 0.031 Uiso 1 1 calc R . . . .
C37 C 0.6503(3) 0.2713(2) 0.88229(18) 0.0253(6) Uani 1 1 d . . . . .
H37 H 0.707420 0.242525 0.863235 0.030 Uiso 1 1 calc R . . . .
C42 C 0.2315(3) -0.0653(2) 1.03304(17) 0.0266(6) Uani 1 1 d . . . . .
H42 H 0.220562 -0.116121 1.063698 0.032 Uiso 1 1 calc R . . . .
C44 C 0.1436(3) 0.0128(2) 0.94148(17) 0.0248(6) Uani 1 1 d . . . . .
H44 H 0.069582 0.016350 0.911960 0.030 Uiso 1 1 calc R . . . .
C43 C 0.1258(3) -0.0599(2) 0.98758(18) 0.0272(7) Uani 1 1 d . . . . .
H43 H 0.041228 -0.105840 0.987958 0.033 Uiso 1 1 calc R . . . .
C52 C 0.1306(3) -0.0087(2) 0.75346(17) 0.0236(6) Uani 1 1 d . . . . .
H52 H 0.105204 -0.050662 0.789514 0.028 Uiso 1 1 calc R . . . .
C17 C 0.4473(3) 0.7817(2) 0.75269(16) 0.0241(6) Uani 1 1 d . . . . .
C46 C 0.1858(3) 0.2713(2) 0.97049(17) 0.0232(6) Uani 1 1 d . . . . .
H46 H 0.246889 0.268863 1.011804 0.028 Uiso 1 1 calc R . . . .
C41 C 0.3534(3) 0.0047(2) 1.03292(17) 0.0258(6) Uani 1 1 d . . . . .
H41 H 0.426804 0.004111 1.065466 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1774(3) 0.7357(2) 0.82377(18) 0.0253(6) Uani 1 1 d . . . . .
C40 C 0.3693(3) 0.0763(2) 0.98532(17) 0.0223(6) Uani 1 1 d . . . . .
H40 H 0.454169 0.123307 0.986391 0.027 Uiso 1 1 calc R . . . .
C51 C 0.2263(3) 0.0955(2) 0.78250(17) 0.0217(6) Uani 1 1 d . . . . .
C47 C 0.1049(3) 0.3213(2) 0.99010(18) 0.0259(6) Uani 1 1 d . . . . .
H47 H 0.111342 0.352117 1.043682 0.031 Uiso 1 1 calc R . . . .
C34 C 0.4823(3) 0.3507(2) 0.93784(19) 0.0290(7) Uani 1 1 d . . . . .
H34 H 0.426402 0.379942 0.958166 0.035 Uiso 1 1 calc R . . . .
C25 C 0.4238(3) 0.6773(2) 0.60713(18) 0.0257(6) Uani 1 1 d . . . . .
C56 C 0.2615(3) 0.1508(2) 0.72506(18) 0.0274(7) Uani 1 1 d . . . . .
H56 H 0.328466 0.220809 0.741246 0.033 Uiso 1 1 calc R . . . .
C53 C 0.0711(3) -0.0535(3) 0.67371(18) 0.0324(7) Uani 1 1 d . . . . .
H53 H 0.006654 -0.124657 0.656574 0.039 Uiso 1 1 calc R . . . .
C48 C 0.0150(3) 0.3261(2) 0.93164(19) 0.0299(7) Uani 1 1 d . . . . .
H48 H -0.041009 0.360177 0.944325 0.036 Uiso 1 1 calc R . . . .
C50 C 0.0899(3) 0.2309(3) 0.83559(19) 0.0298(7) Uani 1 1 d . . . . .
H50 H 0.082768 0.200476 0.781833 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2976(3) 0.8348(2) 0.8334(2) 0.0322(7) Uani 1 1 d . . . . .
H18A H 0.273895 0.889507 0.813821 0.039 Uiso 1 1 calc R . . . .
H18B H 0.341268 0.865634 0.889887 0.039 Uiso 1 1 calc R . . . .
C35 C 0.6127(3) 0.4165(2) 0.9536(2) 0.0310(7) Uani 1 1 d . . . . .
H35 H 0.643678 0.488929 0.983771 0.037 Uiso 1 1 calc R . . . .
C55 C 0.2020(3) 0.1072(3) 0.64572(19) 0.0338(7) Uani 1 1 d . . . . .
H55 H 0.227966 0.147827 0.609024 0.041 Uiso 1 1 calc R . . . .
C54 C 0.1053(3) 0.0049(3) 0.61958(19) 0.0368(8) Uani 1 1 d . . . . .
H54 H 0.063308 -0.024567 0.565405 0.044 Uiso 1 1 calc R . . . .
C24 C 0.0754(3) 0.7029(3) 0.7597(2) 0.0353(8) Uani 1 1 d . . . . .
H24 H 0.079272 0.743549 0.721791 0.042 Uiso 1 1 calc R . . . .
C49 C 0.0078(3) 0.2807(3) 0.8545(2) 0.0357(8) Uani 1 1 d . . . . .
H49 H -0.053935 0.283310 0.813667 0.043 Uiso 1 1 calc R . . . .
C20 C 0.1705(3) 0.6765(3) 0.87896(19) 0.0339(7) Uani 1 1 d . . . . .
H20 H 0.239938 0.699808 0.923748 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1493(3) 0.6354(3) 0.4726(2) 0.0389(8) Uani 1 1 d . U . . .
C1 C 0.5169(3) 0.9839(3) 0.6849(2) 0.0376(8) Uani 1 1 d . . . . .
H1A H 0.503814 0.986126 0.739420 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0632(4) 0.5836(3) 0.8693(2) 0.0463(10) Uani 1 1 d . . . . .
H21 H 0.059509 0.542709 0.907055 0.056 Uiso 1 1 calc R . . . .
C22 C -0.0374(4) 0.5503(3) 0.8056(3) 0.0482(10) Uani 1 1 d . . . . .
H22 H -0.110606 0.485865 0.798974 0.058 Uiso 1 1 calc R . . . .
C23 C -0.0334(3) 0.6097(3) 0.7507(2) 0.0472(10) Uani 1 1 d . . . . .
H23 H -0.104418 0.587224 0.706972 0.057 Uiso 1 1 calc R . . . .
C26 C 0.2435(3) 0.5826(3) 0.4793(2) 0.0480(10) Uani 1 1 d . . . . .
H26A H 0.197049 0.506408 0.478618 0.058 Uiso 1 1 calc R . . . .
H26B H 0.282601 0.584270 0.433318 0.058 Uiso 1 1 calc R . . . .
C2 C 0.5766(4) 1.1021(3) 0.6825(2) 0.0504(10) Uani 1 1 d . . . . .
H2A H 0.663861 1.136818 0.716358 0.076 Uiso 1 1 calc GR . . . .
H2B H 0.523704 1.139298 0.701145 0.076 Uiso 1 1 calc GR . . . .
H2C H 0.580316 1.105628 0.628338 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.7482(4) 0.7407(4) 0.8258(2) 0.0564(12) Uani 1 1 d . . . . .
H9A H 0.810842 0.777462 0.877236 0.068 Uiso 1 1 calc R . . . .
H9B H 0.791513 0.712263 0.788619 0.068 Uiso 1 1 calc R . . . .
B1 B 0.2785(3) 0.1612(2) 0.87637(19) 0.0201(6) Uani 1 1 d . . . . .
C10 C 0.6335(4) 0.6491(4) 0.8350(2) 0.0561(11) Uani 1 1 d . . . . .
H10A H 0.598620 0.675463 0.878310 0.067 Uiso 1 1 calc R . . . .
H10B H 0.660063 0.592065 0.847767 0.067 Uiso 1 1 calc R . . . .
C28 C 0.0821(3) 0.6441(3) 0.5296(3) 0.0504(10) Uani 1 1 d . U . . .
H28 H 0.096048 0.617108 0.574047 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7594(3) 0.9864(3) 0.7566(2) 0.0527(11) Uani 1 1 d . . . . .
H7A H 0.827600 1.040225 0.740111 0.063 Uiso 1 1 calc R . . . .
H7B H 0.732426 1.025043 0.798645 0.063 Uiso 1 1 calc R . . . .
C3 C 0.3824(3) 0.9267(3) 0.6309(2) 0.0443(9) Uani 1 1 d . . . . .
H3A H 0.387391 0.929373 0.576764 0.066 Uiso 1 1 calc GR . . . .
H3B H 0.327114 0.962463 0.647866 0.066 Uiso 1 1 calc GR . . . .
H3C H 0.346095 0.851576 0.633261 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.8106(3) 0.9115(4) 0.7871(2) 0.0547(12) Uani 1 1 d . . . . .
H8A H 0.856798 0.886732 0.750194 0.066 Uiso 1 1 calc R . . . .
H8B H 0.872343 0.950048 0.838644 0.066 Uiso 1 1 calc R . . . .
C13 C 0.2393(4) 0.5142(3) 0.7101(2) 0.0568(11) Uani 1 1 d . . . . .
H13A H 0.246092 0.574882 0.687299 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.162176 0.493857 0.731279 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.233187 0.452922 0.669404 0.085 Uiso 1 1 calc GR . . . .
C11 C 0.3560(4) 0.5459(4) 0.7749(3) 0.0672(14) Uani 1 1 d . . . . .
H11 H 0.358678 0.614444 0.807397 0.081 Uiso 1 1 calc R . . . .
C4B C 0.6597(10) 0.9397(12) 0.5757(10) 0.037(2) Uani 0.437(6) 1 d D . P A 2
H4B H 0.644860 1.006230 0.572766 0.044 Uiso 0.437(6) 1 calc R . P A 2
C16A C 0.5986(13) 0.4322(14) 0.7076(10) 0.0464(16) Uani 0.358(6) 1 d D . P B 1
H16A H 0.625631 0.439858 0.764025 0.070 Uiso 0.358(6) 1 calc GR . P B 1
H16B H 0.665758 0.485761 0.691250 0.070 Uiso 0.358(6) 1 calc GR . P B 1
H16C H 0.584436 0.359858 0.678232 0.070 Uiso 0.358(6) 1 calc GR . P B 1
C32 C 0.1269(5) 0.6742(4) 0.4087(3) 0.0787(15) Uani 1 1 d . U . . .
H32 H 0.172444 0.670119 0.368572 0.094 Uiso 1 1 calc R . . . .
C29 C -0.0047(4) 0.6911(4) 0.5232(4) 0.092(2) Uani 1 1 d . U . . .
H29 H -0.049538 0.697201 0.563496 0.110 Uiso 1 1 calc R . . . .
C15A C 0.419(4) 0.424(4) 0.6025(12) 0.067(4) Uani 0.358(6) 1 d D . P B 1
H15A H 0.481783 0.471353 0.579335 0.101 Uiso 0.358(6) 1 calc GR . P B 1
H15B H 0.339386 0.436106 0.593704 0.101 Uiso 0.358(6) 1 calc GR . P B 1
H15C H 0.400942 0.348974 0.577938 0.101 Uiso 0.358(6) 1 calc GR . P B 1
C14A C 0.4745(10) 0.4493(8) 0.6909(6) 0.0357(11) Uani 0.358(6) 1 d D . P B 1
H14A H 0.410011 0.400359 0.713809 0.043 Uiso 0.358(6) 1 calc R . P B 1
C31 C 0.0347(8) 0.7203(5) 0.4034(5) 0.134(3) Uani 1 1 d . U . . .
H31 H 0.016135 0.745735 0.358859 0.160 Uiso 1 1 calc R . . . .
C30 C -0.0266(7) 0.7281(5) 0.4615(6) 0.136(3) Uani 1 1 d . U . . .
H30 H -0.086794 0.760802 0.458152 0.163 Uiso 1 1 calc R . . . .
C12 C 0.3424(6) 0.4818(7) 0.8296(4) 0.123(3) Uani 1 1 d . . . . .
H12A H 0.344643 0.412724 0.805643 0.184 Uiso 1 1 calc GR . . . .
H12B H 0.260002 0.469113 0.844335 0.184 Uiso 1 1 calc GR . . . .
H12C H 0.413062 0.519170 0.876697 0.184 Uiso 1 1 calc GR . . . .
C6A C 0.582(2) 0.871(2) 0.5137(15) 0.047(2) Uani 0.563(6) 1 d D . P A 1
H6AA H 0.527722 0.797223 0.512804 0.071 Uiso 0.563(6) 1 calc GR . P A 1
H6AB H 0.616547 0.871081 0.466656 0.071 Uiso 0.563(6) 1 calc GR . P A 1
H6AC H 0.529585 0.914222 0.514451 0.071 Uiso 0.563(6) 1 calc GR . P A 1
C5A C 0.7829(7) 1.0320(6) 0.5865(4) 0.0487(15) Uani 0.563(6) 1 d D . P A 1
H5AA H 0.850670 1.063835 0.635234 0.073 Uiso 0.563(6) 1 calc GR . P A 1
H5AB H 0.733983 1.077121 0.582512 0.073 Uiso 0.563(6) 1 calc GR . P A 1
H5AC H 0.821921 1.027025 0.541347 0.073 Uiso 0.563(6) 1 calc GR . P A 1
C6B C 0.569(3) 0.853(3) 0.5034(19) 0.047(2) Uani 0.437(6) 1 d D . P A 2
H6BA H 0.578521 0.785090 0.504157 0.071 Uiso 0.437(6) 1 calc GR . P A 2
H6BB H 0.591176 0.874129 0.455967 0.071 Uiso 0.437(6) 1 calc GR . P A 2
H6BC H 0.480486 0.843649 0.503315 0.071 Uiso 0.437(6) 1 calc GR . P A 2
C4A C 0.6925(9) 0.9196(8) 0.5872(7) 0.037(2) Uani 0.563(6) 1 d D . P A 1
H4A H 0.742789 0.873337 0.585088 0.044 Uiso 0.563(6) 1 calc R . P A 1
C5B C 0.7997(8) 0.9671(9) 0.5768(6) 0.0487(15) Uani 0.437(6) 1 d D . P A 2
H5BA H 0.853093 1.025620 0.623365 0.073 Uiso 0.437(6) 1 calc GR . P A 2
H5BB H 0.818154 0.989731 0.529276 0.073 Uiso 0.437(6) 1 calc GR . P A 2
H5BC H 0.819032 0.903642 0.578391 0.073 Uiso 0.437(6) 1 calc GR . P A 2
C15B C 0.451(2) 0.428(2) 0.6081(7) 0.067(4) Uani 0.642(6) 1 d D . P B 2
H15D H 0.368818 0.389616 0.620379 0.101 Uiso 0.642(6) 1 calc GR . P B 2
H15E H 0.476534 0.376713 0.576383 0.101 Uiso 0.642(6) 1 calc GR . P B 2
H15F H 0.441283 0.479350 0.578549 0.101 Uiso 0.642(6) 1 calc GR . P B 2
C14B C 0.5543(6) 0.4892(4) 0.6846(3) 0.0357(11) Uani 0.642(6) 1 d D . P B 2
H14B H 0.636725 0.527310 0.670129 0.043 Uiso 0.642(6) 1 calc R . P B 2
C16B C 0.5753(8) 0.4097(7) 0.7296(5) 0.0464(16) Uani 0.642(6) 1 d D . P B 2
H16D H 0.593741 0.355752 0.695056 0.070 Uiso 0.642(6) 1 calc GR . P B 2
H16E H 0.497436 0.373948 0.747246 0.070 Uiso 0.642(6) 1 calc GR . P B 2
H16F H 0.648040 0.448696 0.775421 0.070 Uiso 0.642(6) 1 calc GR . P B 2
Br1 Br 0.70287(3) 0.69647(3) 0.62289(2) 0.04469(11) Uani 1 1 d . . . . .
H1 H 0.673(4) 0.844(3) 0.834(2) 0.045(11) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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 90.22(3) . . ?
P2 Fe1 P1 169.75(4) . . ?
P2 Fe1 Br1 91.07(3) . . ?
N1 Fe1 P1 84.53(10) . . ?
N1 Fe1 P2 85.32(10) . . ?
N1 Fe1 Br1 88.72(8) . . ?
C17 Fe1 P1 89.03(10) . . ?
C17 Fe1 P2 89.38(10) . . ?
C17 Fe1 N1 89.63(12) . . ?
C17 Fe1 C25 92.81(12) . . ?
C17 Fe1 Br1 178.25(9) . . ?
C25 Fe1 P1 95.67(10) . . ?
C25 Fe1 P2 94.52(10) . . ?
C25 Fe1 N1 177.55(12) . . ?
C25 Fe1 Br1 88.83(9) . . ?
C1 P1 Fe1 116.62(11) . . ?
C1 P1 C4B 97.6(4) . . ?
C7 P1 Fe1 101.21(15) . . ?
C7 P1 C1 101.82(18) . . ?
C7 P1 C4B 111.7(4) . . ?
C4B P1 Fe1 125.9(5) . . ?
C4A P1 Fe1 115.6(3) . . ?
C4A P1 C1 114.8(3) . . ?
C4A P1 C7 103.5(3) . . ?
C10 P2 Fe1 100.25(16) . . ?
C10 P2 C11 103.1(2) . . ?
C10 P2 C14A 113.8(3) . . ?
C10 P2 C14B 102.9(2) . . ?
C11 P2 Fe1 116.40(16) . . ?
C11 P2 C14A 89.0(4) . . ?
C11 P2 C14B 116.9(2) . . ?
C14A P2 Fe1 131.6(3) . . ?
C14B P2 Fe1 113.91(18) . . ?
C17 N2 C18 175.7(3) . . ?
C25 N3 C26 179.7(3) . . ?
Fe1 N1 H1 107(2) . . ?
C9 N1 Fe1 112.9(2) . . ?
C9 N1 C8 112.7(3) . . ?
C9 N1 H1 104(2) . . ?
C8 N1 Fe1 113.6(2) . . ?
C8 N1 H1 105(2) . . ?
C38 C33 B1 119.8(2) . . ?
C34 C33 C38 114.8(3) . . ?
C34 C33 B1 125.3(2) . . ?
C33 C38 H38 118.6 . . ?
C37 C38 C33 122.9(3) . . ?
C37 C38 H38 118.6 . . ?
C46 C45 B1 119.4(2) . . ?
C50 C45 C46 114.9(3) . . ?
C50 C45 B1 125.6(3) . . ?
C44 C39 B1 120.5(2) . . ?
C40 C39 C44 114.5(3) . . ?
C40 C39 B1 125.0(2) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.7(3) . . ?
C39 C44 H44 118.3 . . ?
C43 C44 C39 123.5(3) . . ?
C43 C44 H44 118.3 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C53 C52 C51 122.6(3) . . ?
N2 C17 Fe1 177.5(3) . . ?
C45 C46 H46 118.3 . . ?
C47 C46 C45 123.4(3) . . ?
C47 C46 H46 118.3 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C24 C19 C18 120.6(3) . . ?
C24 C19 C20 119.7(3) . . ?
C20 C19 C18 119.7(3) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.8(3) . . ?
C41 C40 H40 118.6 . . ?
C52 C51 C56 115.1(3) . . ?
C52 C51 B1 124.5(3) . . ?
C56 C51 B1 119.5(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 123.0(3) . . ?
C35 C34 H34 118.5 . . ?
N3 C25 Fe1 179.2(3) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 C51 122.5(3) . . ?
C55 C56 H56 118.7 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(3) . . ?
C49 C48 H48 120.6 . . ?
C45 C50 H50 118.9 . . ?
C49 C50 C45 122.3(3) . . ?
C49 C50 H50 118.9 . . ?
N2 C18 C19 110.6(2) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C56 C55 H55 119.7 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.7 . . ?
C53 C54 C55 118.7(3) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C19 C24 H24 120.1 . . ?
C19 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C48 C49 C50 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C28 C27 C26 120.8(4) . . ?
C32 C27 C26 120.7(4) . . ?
C32 C27 C28 118.5(4) . . ?
P1 C1 H1A 105.3 . . ?
C2 C1 P1 115.3(3) . . ?
C2 C1 H1A 105.3 . . ?
C3 C1 P1 113.8(2) . . ?
C3 C1 H1A 105.3 . . ?
C3 C1 C2 110.8(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
N3 C26 C27 112.0(3) . . ?
N3 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
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 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 109.1(3) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C33 B1 C45 112.8(2) . . ?
C33 B1 C39 108.8(2) . . ?
C33 B1 C51 109.7(2) . . ?
C39 B1 C45 106.9(2) . . ?
C39 B1 C51 113.4(2) . . ?
C51 B1 C45 105.4(2) . . ?
P2 C10 H10A 110.0 . . ?
P2 C10 H10B 110.0 . . ?
C9 C10 P2 108.6(3) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 P1 109.5(3) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C8 C7 110.2(3) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
P2 C11 H11 101.4 . . ?
C13 C11 P2 112.9(3) . . ?
C13 C11 H11 101.4 . . ?
C12 C11 P2 120.1(4) . . ?
C12 C11 C13 115.6(5) . . ?
C12 C11 H11 101.4 . . ?
P1 C4B H4B 106.2 . . ?
C6B C4B P1 113.0(19) . . ?
C6B C4B H4B 106.2 . . ?
C5B C4B P1 111.5(8) . . ?
C5B C4B H4B 106.2 . . ?
C5B C4B C6B 113.2(18) . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
C27 C32 H32 120.5 . . ?
C27 C32 C31 118.9(6) . . ?
C31 C32 H32 120.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
P2 C14A H14A 108.7 . . ?
C16A C14A P2 108.1(9) . . ?
C16A C14A C15A 111.4(18) . . ?
C16A C14A H14A 108.7 . . ?
C15A C14A P2 111(2) . . ?
C15A C14A H14A 108.7 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
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 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
P1 C4A H4A 107.5 . . ?
C6A C4A P1 107.3(14) . . ?
C6A C4A H4A 107.5 . . ?
C5A C4A P1 116.6(7) . . ?
C5A C4A C6A 110.1(14) . . ?
C5A C4A H4A 107.5 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
P2 C14B H14B 107.6 . . ?
C15B C14B P2 109.1(9) . . ?
C15B C14B H14B 107.6 . . ?
C15B C14B C16B 110.1(11) . . ?
C16B C14B P2 114.6(5) . . ?
C16B C14B H14B 107.6 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2726(10) . ?
Fe1 P2 2.2638(11) . ?
Fe1 N1 2.073(3) . ?
Fe1 C17 1.824(3) . ?
Fe1 C25 1.828(3) . ?
Fe1 Br1 2.5091(5) . ?
P1 C1 1.849(4) . ?
P1 C7 1.837(4) . ?
P1 C4B 1.924(16) . ?
P1 C4A 1.832(11) . ?
P2 C10 1.840(4) . ?
P2 C11 1.869(5) . ?
P2 C14A 1.912(10) . ?
P2 C14B 1.890(5) . ?
N2 C17 1.158(4) . ?
N2 C18 1.449(4) . ?
N3 C25 1.157(4) . ?
N3 C26 1.432(4) . ?
N1 C9 1.478(5) . ?
N1 C8 1.483(5) . ?
N1 H1 0.88(4) . ?
C33 C38 1.407(4) . ?
C33 C34 1.393(4) . ?
C33 B1 1.641(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.393(4) . ?
C45 C46 1.401(4) . ?
C45 C50 1.396(4) . ?
C45 B1 1.658(4) . ?
C39 C44 1.408(4) . ?
C39 C40 1.397(4) . ?
C39 B1 1.649(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C36 C35 1.377(4) . ?
C37 H37 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.385(4) . ?
C42 C41 1.383(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(4) . ?
C43 H43 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.400(4) . ?
C52 C53 1.395(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.396(4) . ?
C19 C18 1.511(4) . ?
C19 C24 1.378(4) . ?
C19 C20 1.383(4) . ?
C40 H40 0.9500 . ?
C51 C56 1.407(4) . ?
C51 B1 1.651(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.387(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.393(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C35 H35 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.384(5) . ?
C54 H54 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.393(5) . ?
C49 H49 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C27 C26 1.504(5) . ?
C27 C28 1.376(5) . ?
C27 C32 1.371(6) . ?
C1 H1A 1.0000 . ?
C1 C2 1.537(5) . ?
C1 C3 1.525(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.514(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.496(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.421(7) . ?
C4B H4B 1.0000 . ?
C4B C6B 1.517(14) . ?
C4B C5B 1.505(11) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A C14A 1.517(13) . ?
C32 H32 0.9500 . ?
C32 C31 1.414(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.321(11) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C14A 1.529(15) . ?
C14A H14A 1.0000 . ?
C31 H31 0.9500 . ?
C31 C30 1.343(12) . ?
C30 H30 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A C4A 1.531(13) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5A C4A 1.527(10) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C4A H4A 1.0000 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B C14B 1.530(11) . ?
C14B H14B 1.0000 . ?
C14B C16B 1.535(8) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C1 C2 169.6(2) . . . . ?
Fe1 P1 C1 C3 -60.9(3) . . . . ?
Fe1 P1 C7 C8 24.5(3) . . . . ?
Fe1 P1 C4A C6A 78.4(14) . . . . ?
Fe1 P1 C4A C5A -157.7(6) . . . . ?
Fe1 P2 C10 C9 -29.1(3) . . . . ?
Fe1 P2 C11 C13 61.9(4) . . . . ?
Fe1 P2 C11 C12 -156.3(5) . . . . ?
Fe1 P2 C14B C15B -78.1(12) . . . . ?
Fe1 P2 C14B C16B 157.9(4) . . . . ?
Fe1 N1 C9 C10 -51.1(3) . . . . ?
Fe1 N1 C8 C7 49.9(3) . . . . ?
P1 C7 C8 N1 -47.4(3) . . . . ?
N1 C9 C10 P2 51.7(4) . . . . ?
C33 C38 C37 C36 -0.7(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C38 C33 C34 C35 0.7(5) . . . . ?
C38 C33 B1 C45 -166.1(3) . . . . ?
C38 C33 B1 C39 75.5(3) . . . . ?
C38 C33 B1 C51 -48.9(3) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C45 C50 C49 C48 0.2(5) . . . . ?
C39 C44 C43 C42 1.7(5) . . . . ?
C37 C36 C35 C34 -0.4(5) . . . . ?
C42 C41 C40 C39 0.1(4) . . . . ?
C44 C39 C40 C41 3.1(4) . . . . ?
C44 C39 B1 C33 171.1(2) . . . . ?
C44 C39 B1 C45 49.0(3) . . . . ?
C44 C39 B1 C51 -66.7(3) . . . . ?
C43 C42 C41 C40 -2.6(4) . . . . ?
C52 C51 C56 C55 2.5(4) . . . . ?
C52 C51 B1 C33 150.0(3) . . . . ?
C52 C51 B1 C45 -88.4(3) . . . . ?
C52 C51 B1 C39 28.2(4) . . . . ?
C52 C53 C54 C55 1.8(5) . . . . ?
C46 C45 C50 C49 0.0(4) . . . . ?
C46 C45 B1 C33 -72.2(3) . . . . ?
C46 C45 B1 C39 47.3(3) . . . . ?
C46 C45 B1 C51 168.2(2) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C41 C42 C43 C44 1.8(4) . . . . ?
C19 C24 C23 C22 -0.9(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C40 C39 C44 C43 -4.0(4) . . . . ?
C40 C39 B1 C33 -8.1(4) . . . . ?
C40 C39 B1 C45 -130.1(3) . . . . ?
C40 C39 B1 C51 114.2(3) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C51 C56 C55 C54 -0.9(5) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
C34 C33 B1 C45 17.6(4) . . . . ?
C34 C33 B1 C39 -100.8(3) . . . . ?
C34 C33 B1 C51 134.7(3) . . . . ?
C56 C51 B1 C33 -41.5(3) . . . . ?
C56 C51 B1 C45 80.1(3) . . . . ?
C56 C51 B1 C39 -163.3(2) . . . . ?
C56 C55 C54 C53 -1.3(5) . . . . ?
C53 C52 C51 C56 -2.0(4) . . . . ?
C53 C52 C51 B1 166.9(3) . . . . ?
C50 C45 C46 C47 -0.1(4) . . . . ?
C50 C45 B1 C33 111.4(3) . . . . ?
C50 C45 B1 C39 -129.2(3) . . . . ?
C50 C45 B1 C51 -8.2(4) . . . . ?
C18 C19 C24 C23 178.3(3) . . . . ?
C18 C19 C20 C21 -177.5(3) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C24 C19 C18 N2 -85.0(4) . . . . ?
C24 C19 C20 C21 1.3(5) . . . . ?
C20 C19 C18 N2 93.8(3) . . . . ?
C20 C19 C24 C23 -0.5(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C27 C32 C31 C30 1.8(9) . . . . ?
C1 P1 C7 C8 145.0(3) . . . . ?
C1 P1 C4A C6A -61.9(15) . . . . ?
C1 P1 C4A C5A 62.0(8) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C26 C27 C28 C29 -179.4(4) . . . . ?
C26 C27 C32 C31 178.1(4) . . . . ?
C9 N1 C8 C7 179.9(3) . . . . ?
B1 C33 C38 C37 -176.8(3) . . . . ?
B1 C33 C34 C35 177.2(3) . . . . ?
B1 C45 C46 C47 -176.9(3) . . . . ?
B1 C45 C50 C49 176.6(3) . . . . ?
B1 C39 C44 C43 176.7(3) . . . . ?
B1 C39 C40 C41 -177.7(3) . . . . ?
B1 C51 C56 C55 -167.0(3) . . . . ?
C10 P2 C11 C13 170.5(3) . . . . ?
C10 P2 C11 C12 -47.7(6) . . . . ?
C10 P2 C14B C15B 174.4(12) . . . . ?
C10 P2 C14B C16B 50.4(5) . . . . ?
C28 C27 C26 N3 -58.5(5) . . . . ?
C28 C27 C32 C31 -0.7(6) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C7 P1 C1 C2 60.5(3) . . . . ?
C7 P1 C1 C3 -169.9(3) . . . . ?
C7 P1 C4A C6A -172.0(14) . . . . ?
C7 P1 C4A C5A -48.0(7) . . . . ?
C8 N1 C9 C10 178.6(3) . . . . ?
C11 P2 C10 C9 -149.5(3) . . . . ?
C11 P2 C14B C15B 62.2(12) . . . . ?
C11 P2 C14B C16B -61.8(5) . . . . ?
C4B P1 C1 C2 -53.6(5) . . . . ?
C4B P1 C1 C3 75.9(5) . . . . ?
C4B P1 C7 C8 -111.7(5) . . . . ?
C32 C27 C26 N3 122.6(4) . . . . ?
C32 C27 C28 C29 -0.5(6) . . . . ?
C32 C31 C30 C29 -1.6(10) . . . . ?
C14A P2 C10 C9 115.8(4) . . . . ?
C14A P2 C11 C13 -75.3(4) . . . . ?
C14A P2 C11 C12 66.5(6) . . . . ?
C4A P1 C1 C2 -50.5(5) . . . . ?
C4A P1 C1 C3 79.0(4) . . . . ?
C4A P1 C7 C8 -95.6(4) . . . . ?
C14B P2 C10 C9 88.6(3) . . . . ?
C14B P2 C11 C13 -77.4(4) . . . . ?
C14B P2 C11 C12 64.3(6) . . . . ?
