#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:55:19 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127994.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_7127994
loop_
_publ_author_name
'Reichl, Stephan'
'Grünbauer, Rebecca'
'Balázs, Gábor'
'Scheer, Manfred'
_publ_section_title
;
 Reactivity of P₄ butterfly complexes towards NHCs - generation
 of a metal-bridged P₂ dumbbell complex.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3383
_journal_page_last               3386
_journal_paper_doi               10.1039/d1cc00615k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C19 H29 Fe O2, C14 H24 N4 P'
_chemical_formula_sum            'C33 H53 Fe N4 O2 P'
_chemical_formula_weight         624.61
_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
_audit_creation_date             2020-04-08
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.563(4)
_cell_angle_beta                 98.875(3)
_cell_angle_gamma                113.707(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8194(4)
_cell_length_b                   12.5965(6)
_cell_length_c                   15.1388(6)
_cell_measurement_reflns_used    7035
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      72.5550
_cell_measurement_theta_min      4.1290
_cell_volume                     1723.64(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -18.00   1.00   10.00    --  -40.72 125.00  30.00   77
  2  ω     10.00 117.00   1.00   10.00    --   40.72  77.00-120.00  107
  3  ω      9.00  79.00   1.00   10.00    --   40.72-125.00-180.00   70
  4  ω     23.00 113.00   1.00   10.00    --   40.72  38.00   0.00   90
  5  ω     83.00 112.00   1.00   10.00    --   40.72  38.00  30.00   29
  6  ω     36.00  98.00   1.00   40.00    --  106.97 -91.00 116.12   62
  7  ω     34.00  64.00   1.00   40.00    --  106.97 -30.00-150.00   30
  8  ω     31.00  66.00   1.00   40.00    --  106.97 -30.00 -90.00   35
  9  ω     23.00 147.00   1.00   40.00    --  106.97 -89.00-119.41  124
 10  ω     20.00  60.00   1.00   40.00    --  106.97 -91.00  84.25   40
 11  ω    110.00 169.00   1.00   40.00    --  106.97  45.00-120.00   59
 12  ω     86.00 137.00   1.00   40.00    --  106.97 -91.00 -29.17   51
 13  ω     27.00  81.00   1.00   40.00    --  106.97-111.00  60.00   54
 14  ω     32.00  66.00   1.00   40.00    --  106.97 -30.00 -60.00   34
 15  ω     33.00  71.00   1.00   40.00    --  106.97 -45.00 150.00   38
 16  ω     38.00  65.00   1.00   40.00    --  106.97 -91.00 -29.17   27
 17  ω     24.00 104.00   1.00   40.00    --  106.97 -87.00 164.80   80
 18  ω    119.00 144.00   1.00   40.00    --  106.97 -87.00 164.80   25
 19  ω     29.00  64.00   1.00   40.00    --  106.97 -30.00-120.00   35
 20  ω     74.00 101.00   1.00   40.00    --  106.97 -91.00  84.25   27
 21  ω     31.00 177.00   1.00   40.00    --  106.97  15.00-150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12167
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.873
_diffrn_reflns_theta_min         4.151
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+0.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6295
_reflns_number_total             6639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00615k2.cif
_cod_data_source_block           abs_ana_det
_cod_depositor_comments
'Adding full bibliography for 7127994--7127996.cif.'
_cod_original_cell_volume        1723.64(14)
_cod_database_code               7127994
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C30(H30A,
 H30B,H30C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
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 0.35555(3) 0.11246(2) 0.75485(2) 0.02015(8) Uani 1 1 d . . . . .
P1 P 0.23157(5) -0.55067(4) 0.42406(3) 0.02413(10) Uani 1 1 d . . . . .
O1 O 0.27787(17) -0.12007(14) 0.59655(10) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.12339(15) -0.53096(13) 0.58475(10) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.08468(15) -0.71926(13) 0.50549(10) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.42965(15) -0.29364(14) 0.50645(11) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.31633(17) 0.23070(16) 0.62151(11) 0.0452(4) Uani 1 1 d . . . . .
N4 N 0.45821(15) -0.38796(14) 0.60040(11) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.47542(17) 0.10262(15) 0.87204(11) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.523376 0.053433 0.866922 0.025 Uiso 1 1 calc R U . . .
C3 C 0.33089(17) 0.05910(15) 0.87458(11) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.42742(18) 0.26340(15) 0.88511(12) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.437660 0.343622 0.890175 0.029 Uiso 1 1 calc R U . . .
C20 C 0.14467(17) -0.60097(15) 0.50817(12) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.30030(18) 0.16280(16) 0.88353(12) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.53594(18) 0.22780(15) 0.87816(12) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.05434(18) -0.60539(17) 0.63194(13) 0.0261(4) Uani 1 1 d . . . . .
C9 C 0.3366(2) -0.14108(16) 0.86873(14) 0.0279(4) Uani 1 1 d . . . . .
H9A H 0.279614 -0.226928 0.863966 0.042 Uiso 1 1 calc R U . . .
H9B H 0.419432 -0.096361 0.926728 0.042 Uiso 1 1 calc R U . . .
H9C H 0.368219 -0.143695 0.811223 0.042 Uiso 1 1 calc R U . . .
C27 C 0.37708(18) -0.40670(16) 0.51418(13) 0.0245(3) Uani 1 1 d . . . . .
C22 C 0.02876(18) -0.72347(17) 0.58175(13) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.24625(18) -0.07223(16) 0.87546(12) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.31002(19) -0.02494(18) 0.66055(13) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.68781(18) 0.31150(16) 0.88647(13) 0.0260(4) Uani 1 1 d . . . . .
C14 C 0.02951(19) 0.07905(18) 0.85403(14) 0.0323(4) Uani 1 1 d . . . . .
H14A H -0.040460 0.107551 0.866299 0.048 Uiso 1 1 calc R U . . .
H14B H 0.018502 0.013149 0.879043 0.048 Uiso 1 1 calc R U . . .
H14C H 0.014753 0.045633 0.784198 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1582(2) -0.39945(16) 0.61068(14) 0.0289(4) Uani 1 1 d . . . . .
H23A H 0.252202 -0.346328 0.658941 0.043 Uiso 1 1 calc R U . . .
H23B H 0.087378 -0.384396 0.637714 0.043 Uiso 1 1 calc R U . . .
H23C H 0.158515 -0.379153 0.552823 0.043 Uiso 1 1 calc R U . . .
C28 C 0.54210(19) -0.20373(17) 0.58813(14) 0.0312(4) Uani 1 1 d . . . . .
C29 C 0.55940(19) -0.26170(18) 0.64766(14) 0.0311(4) Uani 1 1 d . . . . .
C26 C 0.0839(2) -0.82707(16) 0.43516(14) 0.0304(4) Uani 1 1 d . . . . .
H26A H -0.013188 -0.885938 0.392620 0.046 Uiso 1 1 calc R U . . .
H26B H 0.119531 -0.869246 0.469438 0.046 Uiso 1 1 calc R U . . .
H26C H 0.144765 -0.798237 0.396324 0.046 Uiso 1 1 calc R U . . .
C11 C 0.10912(19) -0.15898(16) 0.79008(13) 0.0280(4) Uani 1 1 d . . . . .
H11A H 0.132440 -0.172575 0.729150 0.042 Uiso 1 1 calc R U . . .
H11B H 0.046951 -0.119919 0.790345 0.042 Uiso 1 1 calc R U . . .
H11C H 0.060578 -0.239740 0.796350 0.042 Uiso 1 1 calc R U . . .
C12 C 0.17907(19) 0.18969(17) 0.90487(13) 0.0272(4) Uani 1 1 d . . . . .
C17 C 0.7482(2) 0.23459(19) 0.82842(16) 0.0348(4) Uani 1 1 d . . . . .
H17A H 0.847494 0.289551 0.836606 0.052 Uiso 1 1 calc R U . . .
H17B H 0.693315 0.196697 0.759732 0.052 Uiso 1 1 calc R U . . .
H17C H 0.742554 0.168239 0.851724 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3299(2) 0.18178(18) 0.67566(14) 0.0308(4) Uani 1 1 d . . . . .
C10 C 0.2109(2) -0.06051(18) 0.97145(13) 0.0295(4) Uani 1 1 d . . . . .
H10A H 0.169395 -0.143352 0.975348 0.044 Uiso 1 1 calc R U . . .
H10B H 0.142939 -0.027497 0.974178 0.044 Uiso 1 1 calc R U . . .
H10C H 0.297814 -0.003239 1.025883 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3709(2) -0.26694(18) 0.42688(14) 0.0318(4) Uani 1 1 d . . . . .
H30A H 0.288058 -0.343762 0.379735 0.048 Uiso 1 1 calc R U . . .
H30B H 0.442804 -0.236560 0.395294 0.048 Uiso 1 1 calc R U . . .
H30C H 0.342343 -0.202574 0.452251 0.048 Uiso 1 1 calc R U . . .
C25 C -0.0401(2) -0.84277(19) 0.59754(16) 0.0383(5) Uani 1 1 d . . . . .
H25A H 0.031774 -0.867080 0.617471 0.057 Uiso 1 1 calc R U . . .
H25B H -0.111956 -0.909196 0.537252 0.057 Uiso 1 1 calc R U . . .
H25C H -0.085130 -0.830328 0.648258 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7769(2) 0.37333(18) 0.99379(14) 0.0348(4) Uani 1 1 d . . . . .
H18A H 0.776795 0.308345 1.017192 0.052 Uiso 1 1 calc R U . . .
H18B H 0.736158 0.419756 1.031763 0.052 Uiso 1 1 calc R U . . .
H18C H 0.874473 0.431287 1.000786 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6971(2) 0.41492(18) 0.84931(15) 0.0338(4) Uani 1 1 d . . . . .
H19A H 0.795307 0.465284 0.852340 0.051 Uiso 1 1 calc R U . . .
H19B H 0.665973 0.468937 0.889693 0.051 Uiso 1 1 calc R U . . .
H19C H 0.635850 0.376589 0.782166 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6186(2) -0.07000(18) 0.59913(17) 0.0422(5) Uani 1 1 d . . . . .
H31A H 0.650546 -0.066006 0.542458 0.063 Uiso 1 1 calc R U . . .
H31B H 0.700839 -0.023309 0.657595 0.063 Uiso 1 1 calc R U . . .
H31C H 0.554632 -0.032866 0.604574 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4457(2) -0.4859(2) 0.63778(15) 0.0348(4) Uani 1 1 d . . . . .
H33A H 0.379908 -0.493421 0.676232 0.052 Uiso 1 1 calc R U . . .
H33B H 0.539081 -0.463538 0.678573 0.052 Uiso 1 1 calc R U . . .
H33C H 0.409903 -0.566150 0.583521 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1806(2) 0.2957(2) 0.87269(16) 0.0369(4) Uani 1 1 d . . . . .
H15A H 0.177726 0.273655 0.804605 0.055 Uiso 1 1 calc R U . . .
H15B H 0.267384 0.374035 0.912676 0.055 Uiso 1 1 calc R U . . .
H15C H 0.097776 0.306826 0.880345 0.055 Uiso 1 1 calc R U . . .
C24 C 0.0249(2) -0.5521(2) 0.72313(14) 0.0361(4) Uani 1 1 d . . . . .
H24A H -0.026701 -0.619806 0.743801 0.054 Uiso 1 1 calc R U . . .
H24B H -0.032578 -0.511127 0.711434 0.054 Uiso 1 1 calc R U . . .
H24C H 0.114688 -0.490402 0.773906 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2040(2) 0.2359(2) 1.01499(14) 0.0359(4) Uani 1 1 d . . . . .
H13A H 0.132604 0.261196 1.030034 0.054 Uiso 1 1 calc R U . . .
H13B H 0.298824 0.307832 1.048130 0.054 Uiso 1 1 calc R U . . .
H13C H 0.196293 0.168007 1.036862 0.054 Uiso 1 1 calc R U . . .
C32 C 0.6601(2) -0.2122(2) 0.74613(16) 0.0443(5) Uani 1 1 d . . . . .
H32A H 0.606717 -0.231501 0.791154 0.066 Uiso 1 1 calc R U . . .
H32B H 0.717817 -0.121082 0.768171 0.066 Uiso 1 1 calc R U . . .
H32C H 0.722030 -0.251607 0.743804 0.066 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 4 -7 0.1016
-3 -1 10 0.0781
3 -4 8 0.0840
7 -3 -2 0.1300
0 3 -10 0.0990
1 5 3 0.0315
0 -5 -4 0.0361
0 6 2 0.0295
-3 7 3 0.0638
0 7 -7 0.0795
-4 8 -4 0.0737
-4 0 -5 0.0770
1 -7 0 0.0607
-1 -6 1 0.0529
1 7 -1 0.0267
-3 -5 2 0.0714
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
C7 Fe1 C3 40.06(6) . . ?
C7 Fe1 C4 66.66(6) . . ?
C7 Fe1 C6 39.21(6) . . ?
C3 Fe1 C4 39.84(6) . . ?
C5 Fe1 C7 65.27(7) . . ?
C5 Fe1 C3 66.43(6) . . ?
C5 Fe1 C4 40.03(7) . . ?
C5 Fe1 C6 39.74(7) . . ?
C6 Fe1 C3 67.60(6) . . ?
C6 Fe1 C4 67.94(6) . . ?
C1 Fe1 C7 103.36(8) . . ?
C1 Fe1 C3 104.44(7) . . ?
C1 Fe1 C5 168.58(8) . . ?
C1 Fe1 C4 136.16(8) . . ?
C1 Fe1 C6 131.56(8) . . ?
C1 Fe1 C2 91.38(9) . . ?
C2 Fe1 C7 153.61(8) . . ?
C2 Fe1 C3 155.23(8) . . ?
C2 Fe1 C5 99.56(8) . . ?
C2 Fe1 C4 116.47(8) . . ?
C2 Fe1 C6 115.44(8) . . ?
C20 P1 C27 95.79(8) . . ?
C20 N1 C21 109.89(14) . . ?
C20 N1 C23 125.59(14) . . ?
C21 N1 C23 124.39(15) . . ?
C20 N2 C22 110.30(14) . . ?
C20 N2 C26 125.18(15) . . ?
C22 N2 C26 124.47(15) . . ?
C27 N3 C28 110.41(15) . . ?
C27 N3 C30 125.23(15) . . ?
C28 N3 C30 124.23(15) . . ?
C27 N4 C29 110.03(15) . . ?
C27 N4 C33 125.36(16) . . ?
C29 N4 C33 124.58(16) . . ?
Fe1 C7 H7 125.1 . . ?
C3 C7 Fe1 71.01(9) . . ?
C3 C7 H7 124.5 . . ?
C6 C7 Fe1 70.98(9) . . ?
C6 C7 H7 124.5 . . ?
C6 C7 C3 111.07(14) . . ?
C7 C3 Fe1 68.92(9) . . ?
C7 C3 C4 106.57(14) . . ?
C7 C3 C8 120.39(14) . . ?
C4 C3 Fe1 70.13(9) . . ?
C4 C3 C8 132.85(15) . . ?
C8 C3 Fe1 129.24(11) . . ?
Fe1 C5 H5 124.1 . . ?
C4 C5 Fe1 71.82(9) . . ?
C4 C5 H5 124.2 . . ?
C6 C5 Fe1 71.44(9) . . ?
C6 C5 H5 124.2 . . ?
C6 C5 C4 111.58(15) . . ?
N1 C20 P1 128.15(12) . . ?
N2 C20 P1 125.91(13) . . ?
N2 C20 N1 105.93(14) . . ?
C3 C4 Fe1 70.02(9) . . ?
C3 C4 C12 134.67(15) . . ?
C5 C4 Fe1 68.15(9) . . ?
C5 C4 C3 105.72(14) . . ?
C5 C4 C12 118.89(15) . . ?
C12 C4 Fe1 132.83(12) . . ?
C7 C6 Fe1 69.81(9) . . ?
C7 C6 C5 105.05(14) . . ?
C7 C6 C16 127.79(15) . . ?
C5 C6 Fe1 68.82(10) . . ?
C5 C6 C16 126.87(15) . . ?
C16 C6 Fe1 130.16(12) . . ?
N1 C21 C24 122.05(17) . . ?
C22 C21 N1 107.03(15) . . ?
C22 C21 C24 130.88(17) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
N3 C27 P1 125.48(14) . . ?
N3 C27 N4 105.67(15) . . ?
N4 C27 P1 128.83(13) . . ?
N2 C22 C25 121.33(17) . . ?
C21 C22 N2 106.81(15) . . ?
C21 C22 C25 131.84(18) . . ?
C3 C8 C9 109.87(14) . . ?
C3 C8 C10 110.11(14) . . ?
C11 C8 C3 114.31(14) . . ?
C11 C8 C9 105.61(14) . . ?
C11 C8 C10 109.43(14) . . ?
C10 C8 C9 107.20(14) . . ?
O1 C1 Fe1 179.11(17) . . ?
C6 C16 C17 110.57(15) . . ?
C6 C16 C18 108.49(14) . . ?
C6 C16 C19 110.85(15) . . ?
C17 C16 C18 109.13(16) . . ?
C17 C16 C19 109.01(15) . . ?
C19 C16 C18 108.75(15) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C28 C31 121.58(18) . . ?
C29 C28 N3 107.09(16) . . ?
C29 C28 C31 131.32(19) . . ?
N4 C29 C32 122.05(19) . . ?
C28 C29 N4 106.77(16) . . ?
C28 C29 C32 131.17(19) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C15 109.71(15) . . ?
C4 C12 C13 108.76(15) . . ?
C14 C12 C4 115.53(15) . . ?
C14 C12 C15 106.13(16) . . ?
C14 C12 C13 108.86(16) . . ?
C13 C12 C15 107.57(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C2 Fe1 178.12(18) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 C7 2.0951(16) . ?
Fe1 C3 2.1232(16) . ?
Fe1 C5 2.0758(17) . ?
Fe1 C4 2.1247(16) . ?
Fe1 C6 2.1104(17) . ?
Fe1 C1 1.7220(19) . ?
Fe1 C2 1.7221(19) . ?
P1 C20 1.8049(17) . ?
P1 C27 1.8054(18) . ?
O1 C1 1.181(2) . ?
N1 C20 1.356(2) . ?
N1 C21 1.390(2) . ?
N1 C23 1.457(2) . ?
N2 C20 1.350(2) . ?
N2 C22 1.388(2) . ?
N2 C26 1.463(2) . ?
N3 C27 1.353(2) . ?
N3 C28 1.386(2) . ?
N3 C30 1.461(2) . ?
O2 C2 1.182(2) . ?
N4 C27 1.354(2) . ?
N4 C29 1.396(2) . ?
N4 C33 1.465(2) . ?
C7 H7 0.9500 . ?
C7 C3 1.445(2) . ?
C7 C6 1.411(2) . ?
C3 C4 1.447(2) . ?
C3 C8 1.541(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.438(2) . ?
C5 C6 1.423(2) . ?
C4 C12 1.538(2) . ?
C6 C16 1.515(2) . ?
C21 C22 1.351(3) . ?
C21 C24 1.496(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.543(2) . ?
C22 C25 1.493(2) . ?
C8 C11 1.538(2) . ?
C8 C10 1.541(2) . ?
C16 C17 1.529(3) . ?
C16 C18 1.539(3) . ?
C16 C19 1.534(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.531(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 C29 1.347(3) . ?
C28 C31 1.492(3) . ?
C29 C32 1.490(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.541(3) . ?
C12 C13 1.540(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 C7 C3 C4 -60.35(11) . . . . ?
Fe1 C7 C3 C8 124.05(14) . . . . ?
Fe1 C7 C6 C5 60.16(11) . . . . ?
Fe1 C7 C6 C16 -125.76(17) . . . . ?
Fe1 C3 C4 C5 -59.09(11) . . . . ?
Fe1 C3 C4 C12 131.1(2) . . . . ?
Fe1 C3 C8 C9 84.12(17) . . . . ?
Fe1 C3 C8 C11 -34.4(2) . . . . ?
Fe1 C3 C8 C10 -158.03(13) . . . . ?
Fe1 C5 C4 C3 60.31(11) . . . . ?
Fe1 C5 C4 C12 -127.98(15) . . . . ?
Fe1 C5 C6 C7 -60.82(11) . . . . ?
Fe1 C5 C6 C16 125.03(17) . . . . ?
Fe1 C4 C12 C14 63.4(2) . . . . ?
Fe1 C4 C12 C15 -56.4(2) . . . . ?
Fe1 C4 C12 C13 -173.85(14) . . . . ?
Fe1 C6 C16 C17 -59.6(2) . . . . ?
Fe1 C6 C16 C18 -179.22(13) . . . . ?
Fe1 C6 C16 C19 61.4(2) . . . . ?
N1 C21 C22 N2 1.01(19) . . . . ?
N1 C21 C22 C25 179.22(19) . . . . ?
N3 C28 C29 N4 1.1(2) . . . . ?
N3 C28 C29 C32 -178.0(2) . . . . ?
C7 C3 C4 Fe1 59.57(11) . . . . ?
C7 C3 C4 C5 0.48(17) . . . . ?
C7 C3 C4 C12 -169.29(18) . . . . ?
C7 C3 C8 C9 -2.5(2) . . . . ?
C7 C3 C8 C11 -120.99(17) . . . . ?
C7 C3 C8 C10 115.37(17) . . . . ?
C7 C6 C16 C17 35.2(2) . . . . ?
C7 C6 C16 C18 -84.5(2) . . . . ?
C7 C6 C16 C19 156.19(17) . . . . ?
C3 C7 C6 Fe1 -59.89(11) . . . . ?
C3 C7 C6 C5 0.27(18) . . . . ?
C3 C7 C6 C16 174.34(15) . . . . ?
C3 C4 C12 C14 -41.7(3) . . . . ?
C3 C4 C12 C15 -161.60(19) . . . . ?
C3 C4 C12 C13 81.0(2) . . . . ?
C5 C4 C12 C14 149.53(16) . . . . ?
C5 C4 C12 C15 29.7(2) . . . . ?
C5 C4 C12 C13 -87.75(19) . . . . ?
C5 C6 C16 C17 -151.98(17) . . . . ?
C5 C6 C16 C18 88.4(2) . . . . ?
C5 C6 C16 C19 -31.0(2) . . . . ?
C20 P1 C27 N3 -136.18(15) . . . . ?
C20 P1 C27 N4 45.77(17) . . . . ?
C20 N1 C21 C22 -2.01(19) . . . . ?
C20 N1 C21 C24 175.96(16) . . . . ?
C20 N2 C22 C21 0.3(2) . . . . ?
C20 N2 C22 C25 -178.12(16) . . . . ?
C4 C3 C8 C9 -176.72(17) . . . . ?
C4 C3 C8 C11 64.8(2) . . . . ?
C4 C3 C8 C10 -58.9(2) . . . . ?
C4 C5 C6 Fe1 60.87(12) . . . . ?
C4 C5 C6 C7 0.05(19) . . . . ?
C4 C5 C6 C16 -174.10(15) . . . . ?
C6 C7 C3 Fe1 59.87(12) . . . . ?
C6 C7 C3 C4 -0.48(18) . . . . ?
C6 C7 C3 C8 -176.08(14) . . . . ?
C6 C5 C4 Fe1 -60.65(12) . . . . ?
C6 C5 C4 C3 -0.34(19) . . . . ?
C6 C5 C4 C12 171.37(15) . . . . ?
C21 N1 C20 P1 -178.94(13) . . . . ?
C21 N1 C20 N2 2.17(18) . . . . ?
C27 P1 C20 N1 42.78(16) . . . . ?
C27 P1 C20 N2 -138.53(15) . . . . ?
C27 N3 C28 C29 -0.2(2) . . . . ?
C27 N3 C28 C31 -179.17(17) . . . . ?
C27 N4 C29 C28 -1.7(2) . . . . ?
C27 N4 C29 C32 177.50(17) . . . . ?
C22 N2 C20 P1 179.54(12) . . . . ?
C22 N2 C20 N1 -1.53(18) . . . . ?
C8 C3 C4 Fe1 -125.61(18) . . . . ?
C8 C3 C4 C5 175.30(16) . . . . ?
C8 C3 C4 C12 5.5(3) . . . . ?
C23 N1 C20 P1 5.0(3) . . . . ?
C23 N1 C20 N2 -173.90(15) . . . . ?
C23 N1 C21 C22 174.11(16) . . . . ?
C23 N1 C21 C24 -7.9(3) . . . . ?
C28 N3 C27 P1 -179.30(13) . . . . ?
C28 N3 C27 N4 -0.88(19) . . . . ?
C29 N4 C27 P1 179.95(13) . . . . ?
C29 N4 C27 N3 1.60(19) . . . . ?
C26 N2 C20 P1 2.1(2) . . . . ?
C26 N2 C20 N1 -178.97(15) . . . . ?
C26 N2 C22 C21 177.78(16) . . . . ?
C26 N2 C22 C25 -0.7(3) . . . . ?
C30 N3 C27 P1 4.8(2) . . . . ?
C30 N3 C27 N4 -176.82(15) . . . . ?
C30 N3 C28 C29 175.81(16) . . . . ?
C30 N3 C28 C31 -3.2(3) . . . . ?
C31 C28 C29 N4 180.0(2) . . . . ?
C31 C28 C29 C32 0.9(4) . . . . ?
C33 N4 C27 P1 1.9(3) . . . . ?
C33 N4 C27 N3 -176.44(16) . . . . ?
C33 N4 C29 C28 176.32(17) . . . . ?
C33 N4 C29 C32 -4.4(3) . . . . ?
C24 C21 C22 N2 -176.72(18) . . . . ?
C24 C21 C22 C25 1.5(3) . . . . ?
