#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:05:18 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707868.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_7707868
loop_
_publ_author_name
'Sun, Chen'
'Oswald, Victoria F.'
'Hill, Ethan A.'
'Ziller, Joseph W.'
'Borovik, A. S.'
_publ_section_title
;
 Investigation of iron-ammine and amido complexes within a
 C₃-symmetrical phosphinic amido tripodal ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11197
_journal_page_last               11205
_journal_paper_doi               10.1039/d1dt01032h
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C44 H49 Fe N5 O3.5 P3'
_chemical_formula_weight         852.64
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-02 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.2520(6)
_cell_length_b                   17.2520(6)
_cell_length_c                   8.2626(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.36
_cell_volume                     2129.74(13)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART 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  0.0152
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.147
_diffrn_reflns_theta_min         1.363
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             894
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, pentane'
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
; 
 Flack x determined using 3370 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0237
_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)+(0.0379P)²+0.6678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                7061
_reflns_number_total             7144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01032h2.cif
_cod_data_source_block           asb551
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707868--7707872.cif.
;
_cod_original_cell_volume        2129.74(17)
_cod_original_formula_sum        'C44 H49 Fe N5 O3.50 P3'
_cod_database_code               7707868
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.895
_exptl_absorpt_special_details
; 
Reflections not merged 
26581 Corrected reflections written to file asb551s.hkl 
Estimated minimum and maximum transmission:  0.7752  0.8016 
The ratio (0.9671) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.1500 
Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 1.0000 1.0000 -0.09309(5) 0.00865(10) Uani 1 3 d S T P . .
P1 P 0.78564(3) 0.87877(3) -0.18622(6) 0.01003(10) Uani 1 1 d . . . . .
O1 O 0.81538(10) 0.88804(10) -0.35890(17) 0.0132(3) Uani 1 1 d . . . . .
N1 N 1.0000 1.0000 0.1727(4) 0.0113(5) Uani 1 3 d S T P . .
N2 N 0.86767(11) 0.92986(11) -0.0560(2) 0.0112(3) Uani 1 1 d . . . . .
N5 N 1.0000 1.0000 -0.3419(4) 0.0121(6) Uani 1 3 d S T P . .
H5 H 0.9481(18) 0.9665(19) -0.371(4) 0.016(7) Uiso 1 1 d . . . . .
C1 C 0.90906(14) 0.97795(14) 0.2240(2) 0.0132(4) Uani 1 1 d . . . . .
H1A H 0.9031 1.0320 0.2172 0.016 Uiso 1 1 calc R U . . .
H1B H 0.8989 0.9571 0.3377 0.016 Uiso 1 1 calc R U . . .
C2 C 0.84013(14) 0.90509(14) 0.1151(2) 0.0134(4) Uani 1 1 d . . . . .
H2A H 0.8362 0.8471 0.1402 0.016 Uiso 1 1 calc R U . . .
H2B H 0.7805 0.8988 0.1332 0.016 Uiso 1 1 calc R U . . .
C3 C 0.72423(14) 0.76211(13) -0.1260(2) 0.0131(4) Uani 1 1 d . . . . .
C4 C 0.64555(14) 0.72354(15) -0.0349(3) 0.0181(4) Uani 1 1 d . . . . .
H4 H 0.6188 0.7581 -0.0061 0.022 Uiso 1 1 calc R U . . .
C5 C 0.60602(15) 0.63418(15) 0.0143(3) 0.0218(5) Uani 1 1 d . . . . .
H5A H 0.5522 0.6083 0.0753 0.026 Uiso 1 1 calc R U . . .
C6 C 0.64462(16) 0.58300(14) -0.0252(3) 0.0204(4) Uani 1 1 d . . . . .
H6 H 0.6174 0.5222 0.0079 0.024 Uiso 1 1 calc R U . . .
C7 C 0.72422(16) 0.62184(15) -0.1145(3) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.7516 0.5875 -0.1409 0.023 Uiso 1 1 calc R U . . .
C8 C 0.76340(15) 0.71037(14) -0.1646(3) 0.0165(4) Uani 1 1 d . . . . .
H8 H 0.8173 0.7360 -0.2256 0.020 Uiso 1 1 calc R U . . .
C9 C 0.70823(14) 0.92001(14) -0.1625(2) 0.0134(4) Uani 1 1 d . . . . .
C10 C 0.73027(16) 0.99654(15) -0.0709(3) 0.0178(4) Uani 1 1 d . . . . .
H10 H 0.7863 1.0269 -0.0167 0.021 Uiso 1 1 calc R U . . .
C11 C 0.67057(18) 1.02848(17) -0.0589(3) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.6859 1.0806 0.0031 0.028 Uiso 1 1 calc R U . . .
C12 C 0.58835(17) 0.98387(18) -0.1379(3) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.5470 1.0047 -0.1273 0.030 Uiso 1 1 calc R U . . .
C13 C 0.56649(16) 0.90904(18) -0.2320(3) 0.0255(5) Uani 1 1 d . . . . .
H13 H 0.5109 0.8797 -0.2879 0.031 Uiso 1 1 calc R U . . .
C14 C 0.62621(16) 0.87706(16) -0.2445(3) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.6112 0.8258 -0.3089 0.024 Uiso 1 1 calc R U . . .
Fe2 Fe 0.6667 0.3333 0.42820(5) 0.00900(10) Uani 1 3 d S T P . .
P2 P 0.50756(3) 0.37616(3) 0.33352(6) 0.01081(10) Uani 1 1 d . . . . .
O2 O 0.54026(10) 0.38683(10) 0.16230(18) 0.0143(3) Uani 1 1 d . . . . .
N6 N 0.6667 0.3333 0.6997(4) 0.0121(6) Uani 1 3 d S T P . .
N7 N 0.57378(11) 0.36791(12) 0.4660(2) 0.0116(3) Uani 1 1 d . . . . .
N10 N 0.6667 0.3333 0.1784(4) 0.0124(6) Uani 1 3 d S T P . .
H10A H 0.633(2) 0.353(2) 0.146(4) 0.026(8) Uiso 1 1 d . . . . .
C15 C 0.61254(14) 0.37379(14) 0.7511(2) 0.0150(4) Uani 1 1 d . . . . .
H15A H 0.6504 0.4398 0.7541 0.018 Uiso 1 1 calc R U . . .
H15B H 0.5883 0.3527 0.8611 0.018 Uiso 1 1 calc R U . . .
C16 C 0.53620(14) 0.34697(15) 0.6320(2) 0.0148(4) Uani 1 1 d . . . . .
H16A H 0.4928 0.2822 0.6418 0.018 Uiso 1 1 calc R U . . .
H16B H 0.5045 0.3803 0.6556 0.018 Uiso 1 1 calc R U . . .
C17 C 0.40110(13) 0.27414(14) 0.3574(2) 0.0128(4) Uani 1 1 d . . . . .
C18 C 0.33146(14) 0.26532(15) 0.4569(3) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.3341 0.3170 0.5033 0.020 Uiso 1 1 calc R U . . .
C19 C 0.25803(14) 0.18071(16) 0.4882(3) 0.0200(4) Uani 1 1 d . . . . .
H19 H 0.2101 0.1750 0.5533 0.024 Uiso 1 1 calc R U . . .
C20 C 0.25528(14) 0.10503(15) 0.4240(3) 0.0178(4) Uani 1 1 d . . . . .
H20 H 0.2064 0.0474 0.4487 0.021 Uiso 1 1 calc R U . . .
C21 C 0.32356(15) 0.11299(15) 0.3239(3) 0.0187(4) Uani 1 1 d . . . . .
H21 H 0.3208 0.0611 0.2784 0.022 Uiso 1 1 calc R U . . .
C22 C 0.39608(14) 0.19724(15) 0.2904(3) 0.0168(4) Uani 1 1 d . . . . .
H22 H 0.4426 0.2026 0.2215 0.020 Uiso 1 1 calc R U . . .
C23 C 0.49365(15) 0.46997(14) 0.3912(2) 0.0154(4) Uani 1 1 d . . . . .
C24 C 0.55829(17) 0.53864(16) 0.4858(3) 0.0229(5) Uani 1 1 d . . . . .
H24 H 0.6065 0.5333 0.5289 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5530(2) 0.61541(18) 0.5181(4) 0.0319(6) Uani 1 1 d . . . . .
H25 H 0.5971 0.6618 0.5835 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4832(2) 0.62367(18) 0.4548(4) 0.0333(6) Uani 1 1 d . . . . .
H26 H 0.4798 0.6759 0.4764 0.040 Uiso 1 1 calc R U . . .
C27 C 0.41831(19) 0.55602(18) 0.3597(3) 0.0284(5) Uani 1 1 d . . . . .
H27 H 0.3704 0.5619 0.3169 0.034 Uiso 1 1 calc R U . . .
C28 C 0.42357(16) 0.47908(16) 0.3270(3) 0.0212(4) Uani 1 1 d . . . . .
H28 H 0.3795 0.4330 0.2612 0.025 Uiso 1 1 calc R U . . .
O3 O 0.3333 0.6667 0.1144(5) 0.0403(9) Uiso 1 3 d S . P . .
C29 C 0.4168(7) 0.7146(7) 0.0319(12) 0.059(2) Uiso 0.4444 1 d . . P . .
C30 C 0.3679(6) 0.6769(9) -0.1714(12) 0.064(3) Uiso 0.4444 1 d . . P . .
C31 C 0.2584(8) 0.5924(8) -0.1190(14) 0.071(3) Uiso 0.4444 1 d . . P . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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
N2 Fe1 N2 117.70(3) 3_675 2_765 ?
N2 Fe1 N2 117.70(3) 3_675 . ?
N2 Fe1 N2 117.70(3) 2_765 . ?
N2 Fe1 N5 98.81(5) 3_675 . ?
N2 Fe1 N5 98.81(5) 2_765 . ?
N2 Fe1 N5 98.81(5) . . ?
N2 Fe1 N1 81.19(5) 3_675 . ?
N2 Fe1 N1 81.19(5) 2_765 . ?
N2 Fe1 N1 81.19(5) . . ?
N5 Fe1 N1 180.0 . . ?
O1 P1 N2 114.23(9) . . ?
O1 P1 C9 109.99(9) . . ?
N2 P1 C9 108.99(9) . . ?
O1 P1 C3 111.03(9) . . ?
N2 P1 C3 106.55(9) . . ?
C9 P1 C3 105.66(10) . . ?
C1 N1 C1 112.15(12) 2_765 . ?
C1 N1 C1 112.15(12) 2_765 3_675 ?
C1 N1 C1 112.15(12) . 3_675 ?
C1 N1 Fe1 106.64(13) 2_765 . ?
C1 N1 Fe1 106.64(13) . . ?
C1 N1 Fe1 106.64(13) 3_675 . ?
C2 N2 P1 113.83(13) . . ?
C2 N2 Fe1 115.10(12) . . ?
P1 N2 Fe1 129.86(10) . . ?
N1 C1 C2 109.50(16) . . ?
N2 C2 C1 108.68(16) . . ?
C4 C3 C8 118.91(19) . . ?
C4 C3 P1 124.49(16) . . ?
C8 C3 P1 116.42(15) . . ?
C3 C4 C5 120.3(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C8 C3 120.6(2) . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 P1 121.57(16) . . ?
C14 C9 P1 119.22(17) . . ?
C11 C10 C9 120.4(2) . . ?
C12 C11 C10 119.9(2) . . ?
C13 C12 C11 120.3(2) . . ?
C12 C13 C14 119.9(2) . . ?
C13 C14 C9 120.4(2) . . ?
N7 Fe2 N7 117.60(3) 2_655 . ?
N7 Fe2 N7 117.60(3) 2_655 3_665 ?
N7 Fe2 N7 117.60(3) . 3_665 ?
N7 Fe2 N10 99.00(5) 2_655 . ?
N7 Fe2 N10 99.00(5) . . ?
N7 Fe2 N10 99.00(5) 3_665 . ?
N7 Fe2 N6 81.00(5) 2_655 . ?
N7 Fe2 N6 81.00(5) . . ?
N7 Fe2 N6 81.00(5) 3_665 . ?
N10 Fe2 N6 180.0 . . ?
O2 P2 N7 113.88(9) . . ?
O2 P2 C17 111.02(9) . . ?
N7 P2 C17 104.79(9) . . ?
O2 P2 C23 110.34(9) . . ?
N7 P2 C23 108.11(10) . . ?
C17 P2 C23 108.44(10) . . ?
C15 N6 C15 112.13(12) 2_655 3_665 ?
C15 N6 C15 112.13(12) 2_655 . ?
C15 N6 C15 112.13(12) 3_665 . ?
C15 N6 Fe2 106.66(14) 2_655 . ?
C15 N6 Fe2 106.66(14) 3_665 . ?
C15 N6 Fe2 106.66(14) . . ?
C16 N7 P2 113.58(13) . . ?
C16 N7 Fe2 113.00(13) . . ?
P2 N7 Fe2 128.38(10) . . ?
N6 C15 C16 109.02(17) . . ?
N7 C16 C15 108.55(16) . . ?
C22 C17 C18 119.09(19) . . ?
C22 C17 P2 115.49(15) . . ?
C18 C17 P2 124.62(16) . . ?
C19 C18 C17 120.2(2) . . ?
C20 C19 C18 119.9(2) . . ?
C19 C20 C21 120.4(2) . . ?
C20 C21 C22 119.8(2) . . ?
C21 C22 C17 120.6(2) . . ?
C24 C23 C28 119.1(2) . . ?
C24 C23 P2 119.99(17) . . ?
C28 C23 P2 120.52(17) . . ?
C23 C24 C25 120.6(2) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C27 120.4(2) . . ?
C26 C27 C28 119.9(2) . . ?
C23 C28 C27 120.1(2) . . ?
C29 O3 C29 99.0(6) . 2_665 ?
C29 O3 C29 99.0(6) . 3_565 ?
C29 O3 C29 99.0(6) 2_665 3_565 ?
O3 C29 C31 106.7(8) . 2_665 ?
O3 C29 C30 94.6(6) . . ?
C31 C29 C30 29.0(6) 2_665 . ?
C31 C30 C30 117(2) 2_665 3_565 ?
C31 C30 C30 151.4(11) 2_665 2_665 ?
C30 C30 C30 60.000(5) 3_565 2_665 ?
C31 C30 C31 127.5(15) 2_665 3_565 ?
C30 C30 C31 87.1(13) 3_565 3_565 ?
C30 C30 C31 31.1(12) 2_665 3_565 ?
C31 C30 C31 108.6(12) 2_665 . ?
C30 C30 C31 14.2(5) 3_565 . ?
C30 C30 C31 61.7(12) 2_665 . ?
C31 C30 C31 83.9(6) 3_565 . ?
C31 C30 C29 51.6(10) 2_665 . ?
C30 C30 C29 114.5(5) 3_565 . ?
C30 C30 C29 101.7(9) 2_665 . ?
C31 C30 C29 76.4(8) 3_565 . ?
C31 C30 C29 100.3(7) . . ?
C30 C31 C29 99.5(13) 3_565 3_565 ?
C30 C31 C30 31.5(12) 3_565 2_665 ?
C29 C31 C30 103.6(10) 3_565 2_665 ?
C30 C31 C30 14.4(6) 3_565 . ?
C29 C31 C30 86.3(8) 3_565 . ?
C30 C31 C30 31.2(5) 2_665 . ?
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 N2 2.0020(17) 3_675 ?
Fe1 N2 2.0020(17) 2_765 ?
Fe1 N2 2.0020(17) . ?
Fe1 N5 2.056(3) . ?
Fe1 N1 2.196(3) . ?
P1 O1 1.4974(15) . ?
P1 N2 1.6403(17) . ?
P1 C9 1.811(2) . ?
P1 C3 1.813(2) . ?
N1 C1 1.479(2) 2_765 ?
N1 C1 1.479(2) . ?
N1 C1 1.479(2) 3_675 ?
N2 C2 1.484(2) . ?
C1 C2 1.520(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.398(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.389(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.392(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.395(3) . ?
Fe2 N7 1.9942(17) 2_655 ?
Fe2 N7 1.9942(17) . ?
Fe2 N7 1.9942(17) 3_665 ?
Fe2 N10 2.064(3) . ?
Fe2 N6 2.244(3) . ?
P2 O2 1.4999(15) . ?
P2 N7 1.6388(17) . ?
P2 C17 1.810(2) . ?
P2 C23 1.814(2) . ?
N6 C15 1.480(2) 2_655 ?
N6 C15 1.480(2) 3_665 ?
N6 C15 1.480(2) . ?
N7 C16 1.483(2) . ?
C15 C16 1.519(3) . ?
C17 C22 1.400(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.391(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.383(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.401(3) . ?
O3 C29 1.425(10) . ?
O3 C29 1.425(10) 2_665 ?
O3 C29 1.425(10) 3_565 ?
C29 C31 1.466(15) 2_665 ?
C29 C30 1.846(14) . ?
C30 C31 0.906(14) 2_665 ?
C30 C30 0.918(15) 3_565 ?
C30 C30 0.918(15) 2_665 ?
C30 C31 1.558(19) 3_565 ?
C30 C31 1.768(16) . ?
C31 C30 0.906(14) 3_565 ?
C31 C29 1.466(15) 3_565 ?
C31 C30 1.559(19) 2_665 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O1 0.82(3) 2.00(3) 2.7827(15) 160(3) .
N10 H10A O2 0.86(3) 1.95(3) 2.7638(15) 157(3) .
