#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:21:48 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132971.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_7132971
loop_
_publ_author_name
'Stevens, Jeremiah E.'
'Miller, Justin D.'
'Fitzsimmons, Matthew C.'
'Moore, Curtis E.'
'Thomas, Christine M.'
_publ_section_title
;
 Z-selective dimerization of terminal alkynes by a
 (PNNP)FeII complex.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5169
_journal_page_last               5172
_journal_paper_doi               10.1039/d4cc00469h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C52 H46 F3 Fe N3 P2'
_chemical_formula_sum            'C52 H46 F3 Fe N3 P2'
_chemical_formula_weight         887.71
_chemical_properties_physical    Air-sensitive,Moisture-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
_audit_creation_date             2023-12-07
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.3440(14)
_cell_angle_beta                 100.6083(15)
_cell_angle_gamma                116.0944(13)
_cell_formula_units_Z            2
_cell_length_a                   11.7110(5)
_cell_length_b                   12.5996(5)
_cell_length_c                   16.8271(8)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.42
_cell_volume                     2139.53(16)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            106352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.072
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.9016.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0323
_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)+(0.0369P)²+1.3820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7425
_reflns_number_total             8759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00469h2.cif
_cod_data_source_block           thomas_jes418_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132971--7132974.cif.
;
_cod_database_code               7132971
_shelx_shelxl_version_number     2019/1
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C18(H18), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C52(H52),
 C51(H51), C50(H50), C49(H49), C48(H48), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 0.47078(2) 0.19114(2) 0.71085(2) 0.01781(7) Uani 1 1 d . . . . .
P1 P 0.60473(4) 0.26037(4) 0.83682(3) 0.01860(10) Uani 1 1 d . . . . .
P2 P 0.38877(4) 0.31417(4) 0.68419(3) 0.01815(10) Uani 1 1 d . . . . .
F1 F 1.18737(13) 0.53108(12) 0.59803(10) 0.0490(3) Uani 1 1 d . . . . .
F2 F 1.13071(12) 0.66998(11) 0.58328(9) 0.0461(3) Uani 1 1 d . . . . .
F3 F 1.19594(13) 0.64639(12) 0.70440(9) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.51812(15) 0.05742(13) 0.70894(9) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.38060(15) 0.10553(13) 0.58849(9) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.24889(15) 0.03197(14) 0.77666(10) 0.0261(3) Uani 1 1 d . . . . .
C40 C 0.26879(17) 0.22846(15) 0.58407(11) 0.0216(4) Uani 1 1 d . . . . .
C23 C 0.74842(17) 0.41193(15) 0.87324(11) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.50420(19) 0.18158(16) 0.56683(12) 0.0255(4) Uani 1 1 d . . . . .
H1 H 0.506(2) 0.163(2) 0.5064(14) 0.037(6) Uiso 1 1 d . . . . .
C2 C 0.59415(18) 0.25756(15) 0.63434(11) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.72745(18) 0.33993(16) 0.63037(11) 0.0243(4) Uani 1 1 d . . . . .
C4 C 0.75874(19) 0.45283(17) 0.60984(12) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.691590 0.476020 0.597436 0.033 Uiso 1 1 calc R U . . .
C5 C 0.88493(19) 0.53082(17) 0.60729(12) 0.0291(4) Uani 1 1 d . . . . .
H5 H 0.903701 0.606929 0.593640 0.035 Uiso 1 1 calc R U . . .
C6 C 0.98446(19) 0.49861(17) 0.62456(12) 0.0288(4) Uani 1 1 d . . . . .
C8 C 0.9555(2) 0.38602(18) 0.64338(12) 0.0302(4) Uani 1 1 d . . . . .
H8 H 1.022798 0.362788 0.654580 0.036 Uiso 1 1 calc R U . . .
C9 C 0.82901(19) 0.30813(17) 0.64578(12) 0.0290(4) Uani 1 1 d . . . . .
H9 H 0.810385 0.231332 0.658140 0.035 Uiso 1 1 calc R U . . .
C10 C 0.35115(19) -0.02371(16) 0.57861(11) 0.0268(4) Uani 1 1 d . . . . .
H10A H 0.335560 -0.059301 0.519698 0.032 Uiso 1 1 calc R U . . .
H10B H 0.270878 -0.070441 0.596636 0.032 Uiso 1 1 calc R U . . .
C11 C 0.46720(19) -0.02942(16) 0.63080(11) 0.0272(4) Uani 1 1 d . . . . .
H11A H 0.439342 -0.111976 0.641052 0.033 Uiso 1 1 calc R U . . .
H11B H 0.536938 -0.010865 0.601069 0.033 Uiso 1 1 calc R U . . .
C12 C 0.33499(17) 0.09816(15) 0.75243(11) 0.0214(4) Uani 1 1 d . . . . .
C13 C 0.17224(18) -0.06221(16) 0.81620(12) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.0561(2) -0.16144(18) 0.74912(13) 0.0355(5) Uani 1 1 d . . . . .
H14A H -0.001636 -0.129477 0.724877 0.053 Uiso 1 1 calc R U . . .
H14B H 0.006711 -0.229249 0.773368 0.053 Uiso 1 1 calc R U . . .
H14C H 0.088474 -0.189521 0.705888 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1264(2) -0.0070(2) 0.88016(14) 0.0376(5) Uani 1 1 d . . . . .
H15A H 0.203088 0.055045 0.923238 0.056 Uiso 1 1 calc R U . . .
H15B H 0.070478 -0.070291 0.905244 0.056 Uiso 1 1 calc R U . . .
H15C H 0.076021 0.030043 0.853247 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2633(2) -0.10976(19) 0.85579(14) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.295506 -0.139472 0.813206 0.052 Uiso 1 1 calc R U . . .
H16B H 0.214725 -0.176040 0.881485 0.052 Uiso 1 1 calc R U . . .
H16C H 0.338163 -0.044287 0.898123 0.052 Uiso 1 1 calc R U . . .
C17 C 0.61593(17) 0.06202(15) 0.76709(11) 0.0220(4) Uani 1 1 d . . . . .
C7 C 1.1225(2) 0.58506(18) 0.62698(14) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.66771(19) -0.02131(17) 0.76399(12) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.630632 -0.087820 0.718002 0.033 Uiso 1 1 calc R U . . .
C19 C 0.77040(19) -0.00680(17) 0.82652(13) 0.0292(4) Uani 1 1 d . . . . .
H19 H 0.802185 -0.064285 0.822903 0.035 Uiso 1 1 calc R U . . .
C20 C 0.82961(19) 0.08968(18) 0.89525(12) 0.0287(4) Uani 1 1 d . . . . .
H20 H 0.900945 0.098543 0.937771 0.034 Uiso 1 1 calc R U . . .
C21 C 0.78119(18) 0.17242(17) 0.89966(12) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.821038 0.239382 0.945531 0.031 Uiso 1 1 calc R U . . .
C22 C 0.67612(17) 0.15919(15) 0.83859(11) 0.0214(4) Uani 1 1 d . . . . .
C24 C 0.85217(19) 0.43892(17) 0.83638(12) 0.0278(4) Uani 1 1 d . . . . .
H24 H 0.850722 0.376957 0.797858 0.033 Uiso 1 1 calc R U . . .
C25 C 0.95753(19) 0.55462(18) 0.85488(13) 0.0316(4) Uani 1 1 d . . . . .
H25 H 1.027554 0.571527 0.829167 0.038 Uiso 1 1 calc R U . . .
C26 C 0.96048(19) 0.64538(17) 0.91086(12) 0.0309(4) Uani 1 1 d . . . . .
H26 H 1.031819 0.725116 0.922976 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8599(2) 0.62005(17) 0.94899(12) 0.0321(4) Uani 1 1 d . . . . .
H27 H 0.862581 0.682231 0.987959 0.038 Uiso 1 1 calc R U . . .
C28 C 0.75450(19) 0.50388(17) 0.93076(12) 0.0282(4) Uani 1 1 d . . . . .
H28 H 0.685956 0.487079 0.957794 0.034 Uiso 1 1 calc R U . . .
C29 C 0.53125(17) 0.24952(15) 0.92509(10) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.54535(19) 0.18437(17) 0.98441(11) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.595133 0.142416 0.980179 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4869(2) 0.18010(18) 1.05019(12) 0.0312(4) Uani 1 1 d . . . . .
H31 H 0.495212 0.133568 1.089482 0.037 Uiso 1 1 calc R U . . .
C32 C 0.4174(2) 0.24305(18) 1.05822(12) 0.0316(4) Uani 1 1 d . . . . .
H32 H 0.380211 0.242248 1.103927 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4020(2) 0.30752(18) 0.99934(12) 0.0308(4) Uani 1 1 d . . . . .
H33 H 0.353896 0.350874 1.004645 0.037 Uiso 1 1 calc R U . . .
C34 C 0.45641(18) 0.30922(16) 0.93266(12) 0.0262(4) Uani 1 1 d . . . . .
H34 H 0.442613 0.351508 0.891633 0.031 Uiso 1 1 calc R U . . .
C35 C 0.27492(18) 0.12615(15) 0.54757(11) 0.0226(4) Uani 1 1 d . . . . .
C36 C 0.18382(19) 0.05149(16) 0.47384(11) 0.0279(4) Uani 1 1 d . . . . .
H36 H 0.189162 -0.016863 0.448581 0.034 Uiso 1 1 calc R U . . .
C37 C 0.0856(2) 0.07680(17) 0.43734(12) 0.0314(4) Uani 1 1 d . . . . .
H37 H 0.022908 0.025104 0.387297 0.038 Uiso 1 1 calc R U . . .
C38 C 0.07763(19) 0.17729(17) 0.47327(12) 0.0293(4) Uani 1 1 d . . . . .
H38 H 0.009676 0.194112 0.448022 0.035 Uiso 1 1 calc R U . . .
C39 C 0.16935(18) 0.25277(16) 0.54607(11) 0.0252(4) Uani 1 1 d . . . . .
H39 H 0.164424 0.321867 0.570353 0.030 Uiso 1 1 calc R U . . .
C47 C 0.49120(17) 0.46596(15) 0.66920(11) 0.0208(3) Uani 1 1 d . . . . .
C52 C 0.46139(19) 0.51046(16) 0.60058(12) 0.0250(4) Uani 1 1 d . . . . .
H52 H 0.383343 0.461127 0.557586 0.030 Uiso 1 1 calc R U . . .
C51 C 0.5459(2) 0.62734(17) 0.59490(12) 0.0300(4) Uani 1 1 d . . . . .
H51 H 0.525728 0.657061 0.547661 0.036 Uiso 1 1 calc R U . . .
C50 C 0.6587(2) 0.70014(17) 0.65733(13) 0.0302(4) Uani 1 1 d . . . . .
H50 H 0.716190 0.779572 0.652910 0.036 Uiso 1 1 calc R U . . .
C49 C 0.68819(19) 0.65745(17) 0.72646(13) 0.0301(4) Uani 1 1 d . . . . .
H49 H 0.764855 0.708100 0.770123 0.036 Uiso 1 1 calc R U . . .
C48 C 0.60533(18) 0.54031(16) 0.73182(12) 0.0257(4) Uani 1 1 d . . . . .
H48 H 0.626828 0.510623 0.778772 0.031 Uiso 1 1 calc R U . . .
C41 C 0.28470(17) 0.34327(16) 0.74381(11) 0.0215(3) Uani 1 1 d . . . . .
C42 C 0.32355(19) 0.45638(17) 0.79220(11) 0.0264(4) Uani 1 1 d . . . . .
H42 H 0.403339 0.523732 0.791459 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2465(2) 0.47168(19) 0.84169(12) 0.0331(4) Uani 1 1 d . . . . .
H43 H 0.274642 0.548899 0.875292 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1292(2) 0.3748(2) 0.84198(12) 0.0337(4) Uani 1 1 d . . . . .
H44 H 0.076711 0.385543 0.875711 0.040 Uiso 1 1 calc R U . . .
C45 C 0.08782(19) 0.26198(19) 0.79315(12) 0.0304(4) Uani 1 1 d . . . . .
H45 H 0.006727 0.195551 0.793072 0.037 Uiso 1 1 calc R U . . .
C46 C 0.16496(18) 0.24610(17) 0.74437(11) 0.0252(4) Uani 1 1 d . . . . .
H46 H 0.136285 0.168584 0.711030 0.030 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 0.0033 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'
F F 0.0171 0.0103 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0310
-1.00 0.00 0.00 0.0350
-1.00 -1.00 0.00 0.0320
-1.00 1.00 1.00 0.0430
-1.00 0.00 1.00 0.0340
-1.00 -1.00 1.00 0.0330
0.00 -1.00 -1.00 0.0320
0.00 1.00 1.00 0.0380
0.00 -1.00 0.00 0.0360
0.00 1.00 0.00 0.0200
0.00 -1.00 1.00 0.0320
0.00 1.00 -1.00 0.0070
1.00 0.00 1.00 0.0370
1.00 0.00 0.00 0.0230
1.00 1.00 0.00 0.0230
1.00 -1.00 -1.00 0.0510
1.00 0.00 -1.00 0.0310
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
P2 Fe1 P1 109.518(18) . . ?
N1 Fe1 P1 83.83(5) . . ?
N1 Fe1 P2 166.64(5) . . ?
N1 Fe1 N2 81.63(6) . . ?
N1 Fe1 C2 87.19(6) . . ?
N2 Fe1 P1 163.59(4) . . ?
N2 Fe1 P2 85.20(4) . . ?
N2 Fe1 C2 67.52(7) . . ?
C2 Fe1 P1 104.25(5) . . ?
C2 Fe1 P2 89.88(5) . . ?
C12 Fe1 P1 89.85(6) . . ?
C12 Fe1 P2 92.83(5) . . ?
C12 Fe1 N1 86.50(7) . . ?
C12 Fe1 N2 96.82(7) . . ?
C12 Fe1 C2 163.83(7) . . ?
C23 P1 Fe1 124.48(6) . . ?
C22 P1 Fe1 101.32(6) . . ?
C22 P1 C23 103.77(8) . . ?
C22 P1 C29 106.58(8) . . ?
C29 P1 Fe1 117.90(6) . . ?
C29 P1 C23 100.94(8) . . ?
C40 P2 Fe1 100.77(6) . . ?
C40 P2 C41 101.20(8) . . ?
C47 P2 Fe1 121.55(6) . . ?
C47 P2 C40 106.24(8) . . ?
C47 P2 C41 101.32(8) . . ?
C41 P2 Fe1 122.90(6) . . ?
C11 N1 Fe1 115.94(12) . . ?
C17 N1 Fe1 122.48(12) . . ?
C17 N1 C11 119.51(15) . . ?
C1 N2 Fe1 89.49(10) . . ?
C1 N2 C10 112.43(14) . . ?
C10 N2 Fe1 108.84(11) . . ?
C35 N2 Fe1 117.12(11) . . ?
C35 N2 C1 110.57(14) . . ?
C35 N2 C10 115.60(14) . . ?
C12 N3 C13 162.05(18) . . ?
C35 C40 P2 115.63(13) . . ?
C39 C40 P2 125.15(14) . . ?
C39 C40 C35 119.06(16) . . ?
C24 C23 P1 118.04(13) . . ?
C24 C23 C28 118.17(17) . . ?
C28 C23 P1 123.58(14) . . ?
N2 C1 H1 117.0(13) . . ?
C2 C1 N2 109.69(16) . . ?
C2 C1 H1 133.2(13) . . ?
C1 C2 Fe1 93.28(12) . . ?
C1 C2 C3 120.62(16) . . ?
C3 C2 Fe1 145.90(14) . . ?
C4 C3 C2 121.69(16) . . ?
C9 C3 C2 121.12(16) . . ?
C9 C3 C4 117.19(17) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.45(18) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.35(18) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C8 119.39(18) . . ?
C5 C6 C7 120.73(18) . . ?
C8 C6 C7 119.82(18) . . ?
C6 C8 H8 120.0 . . ?
C9 C8 C6 120.09(18) . . ?
C9 C8 H8 120.0 . . ?
C3 C9 H9 119.2 . . ?
C8 C9 C3 121.50(18) . . ?
C8 C9 H9 119.2 . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
N2 C10 C11 108.60(15) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N1 C11 C10 109.47(14) . . ?
N1 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 Fe1 175.38(15) . . ?
N3 C13 C14 107.74(15) . . ?
N3 C13 C15 108.48(15) . . ?
N3 C13 C16 106.44(15) . . ?
C14 C13 C16 110.68(17) . . ?
C15 C13 C14 111.33(17) . . ?
C15 C13 C16 111.94(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 125.67(16) . . ?
N1 C17 C22 118.06(15) . . ?
C18 C17 C22 116.27(16) . . ?
F1 C7 F2 106.52(17) . . ?
F1 C7 F3 105.23(17) . . ?
F1 C7 C6 113.26(17) . . ?
F2 C7 F3 105.51(16) . . ?
F2 C7 C6 113.11(18) . . ?
F3 C7 C6 112.53(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.94(17) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.12(17) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.08(18) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.32(17) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 P1 113.11(13) . . ?
C21 C22 P1 125.61(14) . . ?
C21 C22 C17 121.24(16) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.15(17) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.84(18) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.90(18) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.31(18) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.62(18) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P1 123.58(13) . . ?
C30 C29 C34 118.26(16) . . ?
C34 C29 P1 118.16(14) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.61(17) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.26(18) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.62(17) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.40(18) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.78(18) . . ?
C33 C34 H34 119.6 . . ?
C40 C35 N2 117.11(15) . . ?
C36 C35 N2 122.77(16) . . ?
C36 C35 C40 120.10(17) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.96(18) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.52(18) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.64(18) . . ?
C39 C38 H38 120.2 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.71(17) . . ?
C38 C39 H39 119.6 . . ?
C52 C47 P2 124.40(14) . . ?
C48 C47 P2 116.63(13) . . ?
C48 C47 C52 118.97(16) . . ?
C47 C52 H52 120.0 . . ?
C47 C52 C51 120.03(18) . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.46(18) . . ?
C50 C51 H51 119.8 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 119.97(17) . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.79(19) . . ?
C48 C49 H49 120.1 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.76(18) . . ?
C49 C48 H48 119.6 . . ?
C42 C41 P2 122.67(14) . . ?
C42 C41 C46 118.58(16) . . ?
C46 C41 P2 118.64(13) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.58(18) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.10(18) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.13(18) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.94(18) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.65(18) . . ?
C45 C46 H46 119.7 . . ?
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 2.2086(5) . ?
Fe1 P2 2.1980(5) . ?
Fe1 N1 1.9908(14) . ?
Fe1 N2 2.0554(15) . ?
Fe1 C2 2.0747(18) . ?
Fe1 C12 1.8283(18) . ?
P1 C23 1.8409(18) . ?
P1 C22 1.8060(17) . ?
P1 C29 1.8378(17) . ?
P2 C40 1.8359(18) . ?
P2 C47 1.8330(17) . ?
P2 C41 1.8406(17) . ?
F1 C7 1.339(2) . ?
F2 C7 1.343(2) . ?
F3 C7 1.347(3) . ?
N1 C11 1.449(2) . ?
N1 C17 1.338(2) . ?
N2 C1 1.482(2) . ?
N2 C10 1.491(2) . ?
N2 C35 1.443(2) . ?
N3 C12 1.168(2) . ?
N3 C13 1.454(2) . ?
C40 C35 1.402(2) . ?
C40 C39 1.394(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.392(2) . ?
C1 H1 1.02(2) . ?
C1 C2 1.322(3) . ?
C2 C3 1.465(3) . ?
C3 C4 1.405(3) . ?
C3 C9 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 C8 1.394(3) . ?
C6 C7 1.490(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.521(3) . ?
C13 C15 1.519(3) . ?
C13 C16 1.526(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.426(2) . ?
C17 C22 1.431(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 C34 1.397(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9500 . ?
C47 C52 1.392(3) . ?
C47 C48 1.391(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.393(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.378(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(3) . ?
C48 H48 0.9500 . ?
C41 C42 1.392(2) . ?
C41 C46 1.401(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(3) . ?
C46 H46 0.9500 . ?
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 C23 C24 -64.98(16) . . . . ?
Fe1 P1 C23 C28 109.71(15) . . . . ?
Fe1 P1 C22 C17 -7.24(13) . . . . ?
Fe1 P1 C22 C21 170.53(15) . . . . ?
Fe1 P1 C29 C30 119.36(15) . . . . ?
Fe1 P1 C29 C34 -60.16(15) . . . . ?
Fe1 P2 C40 C35 -9.14(14) . . . . ?
Fe1 P2 C40 C39 166.24(14) . . . . ?
Fe1 P2 C47 C52 126.72(14) . . . . ?
Fe1 P2 C47 C48 -53.85(15) . . . . ?
Fe1 P2 C41 C42 115.01(14) . . . . ?
Fe1 P2 C41 C46 -61.16(16) . . . . ?
Fe1 N1 C11 C10 -20.38(19) . . . . ?
Fe1 N1 C17 C18 -170.61(14) . . . . ?
Fe1 N1 C17 C22 8.6(2) . . . . ?
Fe1 N2 C1 C2 -1.37(15) . . . . ?
Fe1 N2 C10 C11 -41.08(17) . . . . ?
Fe1 N2 C35 C40 19.35(19) . . . . ?
Fe1 N2 C35 C36 -162.46(14) . . . . ?
Fe1 C2 C3 C4 -101.2(3) . . . . ?
Fe1 C2 C3 C9 79.8(3) . . . . ?
P1 C23 C24 C25 173.65(15) . . . . ?
P1 C23 C28 C27 -173.06(15) . . . . ?
P1 C29 C30 C31 179.88(15) . . . . ?
P1 C29 C34 C33 -177.94(15) . . . . ?
P2 C40 C35 N2 -5.2(2) . . . . ?
P2 C40 C35 C36 176.61(13) . . . . ?
P2 C40 C39 C38 -175.24(14) . . . . ?
P2 C47 C52 C51 -179.90(14) . . . . ?
P2 C47 C48 C49 -179.10(14) . . . . ?
P2 C41 C42 C43 -174.56(15) . . . . ?
P2 C41 C46 C45 175.34(14) . . . . ?
N1 C17 C18 C19 178.68(18) . . . . ?
N1 C17 C22 P1 0.4(2) . . . . ?
N1 C17 C22 C21 -177.43(16) . . . . ?
N2 C1 C2 Fe1 1.36(15) . . . . ?
N2 C1 C2 C3 177.59(15) . . . . ?
N2 C10 C11 N1 39.8(2) . . . . ?
N2 C35 C36 C37 -179.41(17) . . . . ?
C40 P2 C47 C52 12.69(17) . . . . ?
C40 P2 C47 C48 -167.88(13) . . . . ?
C40 P2 C41 C42 -134.19(16) . . . . ?
C40 P2 C41 C46 49.63(16) . . . . ?
C40 C35 C36 C37 -1.3(3) . . . . ?
C23 P1 C22 C17 -137.28(13) . . . . ?
C23 P1 C22 C21 40.49(17) . . . . ?
C23 P1 C29 C30 -101.64(16) . . . . ?
C23 P1 C29 C34 78.84(15) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C1 N2 C10 C11 56.43(19) . . . . ?
C1 N2 C35 C40 -81.10(18) . . . . ?
C1 N2 C35 C36 97.08(19) . . . . ?
C1 C2 C3 C4 85.5(2) . . . . ?
C1 C2 C3 C9 -93.5(2) . . . . ?
C2 C3 C4 C5 179.10(18) . . . . ?
C2 C3 C9 C8 -179.02(18) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C3 C9 C8 1.9(3) . . . . ?
C4 C5 C6 C8 0.9(3) . . . . ?
C4 C5 C6 C7 -176.27(18) . . . . ?
C5 C6 C8 C9 -0.8(3) . . . . ?
C5 C6 C7 F1 -144.36(19) . . . . ?
C5 C6 C7 F2 -23.0(3) . . . . ?
C5 C6 C7 F3 96.4(2) . . . . ?
C6 C8 C9 C3 -0.6(3) . . . . ?
C8 C6 C7 F1 38.5(3) . . . . ?
C8 C6 C7 F2 159.82(18) . . . . ?
C8 C6 C7 F3 -80.7(2) . . . . ?
C9 C3 C4 C5 -1.9(3) . . . . ?
C10 N2 C1 C2 -111.60(17) . . . . ?
C10 N2 C35 C40 149.72(15) . . . . ?
C10 N2 C35 C36 -32.1(2) . . . . ?
C11 N1 C17 C18 -7.7(3) . . . . ?
C11 N1 C17 C22 171.52(15) . . . . ?
C12 N3 C13 C14 -116.1(6) . . . . ?
C12 N3 C13 C15 123.2(5) . . . . ?
C12 N3 C13 C16 2.6(6) . . . . ?
C17 N1 C11 C10 175.58(15) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C7 C6 C8 C9 176.37(18) . . . . ?
C18 C17 C22 P1 179.70(13) . . . . ?
C18 C17 C22 C21 1.8(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 P1 -179.69(14) . . . . ?
C20 C21 C22 C17 -2.1(3) . . . . ?
C22 P1 C23 C24 49.44(16) . . . . ?
C22 P1 C23 C28 -135.88(16) . . . . ?
C22 P1 C29 C30 6.45(18) . . . . ?
C22 P1 C29 C34 -173.08(14) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
C24 C23 C28 C27 1.6(3) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C26 C27 C28 C23 -0.6(3) . . . . ?
C28 C23 C24 C25 -1.3(3) . . . . ?
C29 P1 C23 C24 159.72(15) . . . . ?
C29 P1 C23 C28 -25.60(18) . . . . ?
C29 P1 C22 C17 116.65(13) . . . . ?
C29 P1 C22 C21 -65.58(17) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C30 C29 C34 C33 2.5(3) . . . . ?
C30 C31 C32 C33 2.1(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C29 -2.2(3) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
C35 N2 C1 C2 117.55(17) . . . . ?
C35 N2 C10 C11 -175.31(14) . . . . ?
C35 C40 C39 C38 0.0(3) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C39 C40 C35 N2 179.17(15) . . . . ?
C39 C40 C35 C36 0.9(3) . . . . ?
C47 P2 C40 C35 118.46(13) . . . . ?
C47 P2 C40 C39 -66.16(16) . . . . ?
C47 P2 C41 C42 -24.90(17) . . . . ?
C47 P2 C41 C46 158.93(14) . . . . ?
C47 C52 C51 C50 -0.7(3) . . . . ?
C52 C47 C48 C49 0.4(3) . . . . ?
C52 C51 C50 C49 -0.4(3) . . . . ?
C51 C50 C49 C48 1.4(3) . . . . ?
C50 C49 C48 C47 -1.4(3) . . . . ?
C48 C47 C52 C51 0.7(3) . . . . ?
C41 P2 C40 C35 -136.10(13) . . . . ?
C41 P2 C40 C39 39.27(17) . . . . ?
C41 P2 C47 C52 -92.66(16) . . . . ?
C41 P2 C47 C48 86.77(14) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C41 C46 C45 -1.0(3) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C46 C41 C42 C43 1.6(3) . . . . ?
