#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/23/7012377.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_7012377
loop_
_publ_author_name
'Evans, David J.'
'Hill, Michael S.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Tuning low-coordinate metal environments: high spin d5--d7 complexes
 supported by bis(phosphinimino)methyl ligation
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              570
_journal_paper_doi               10.1039/b210467a
_journal_year                    2003
_chemical_formula_sum            'C62 H58 Fe N2 O P2'
_chemical_formula_weight         964.89
_chemical_name_common            '[Fe(OCPh3)(MesNPPh2CHPPh2NMes)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-05-13T10:53:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.801(1)
_cell_angle_beta                 92.638(1)
_cell_angle_gamma                107.006(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4976(2)
_cell_length_b                   12.7168(2)
_cell_length_c                   19.7847(4)
_cell_measurement_reflns_used    14433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.705
_cell_volume                     2517.64(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24791
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    'riding; torsion refined for o-methyls'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+1.7152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                7910
_reflns_number_total             11383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210467a.txt
_cod_data_source_block           may1302
_cod_original_cell_volume        2517.63(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012377
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.56139(3) 0.71499(3) 0.751070(18) 0.02099(10) Uani 1 1 d . . .
P1 P 0.81264(6) 0.80772(5) 0.70738(3) 0.02020(14) Uani 1 1 d . . .
P2 P 0.72038(6) 0.57468(5) 0.76514(3) 0.02058(14) Uani 1 1 d . . .
O O 0.44792(16) 0.74738(14) 0.81264(9) 0.0279(4) Uani 1 1 d . . .
N1 N 0.66705(19) 0.80428(16) 0.67549(10) 0.0224(4) Uani 1 1 d . . .
N2 N 0.57421(19) 0.55443(15) 0.72947(10) 0.0220(4) Uani 1 1 d . . .
C1 C 0.7868(2) 0.71722(19) 0.77196(13) 0.0212(5) Uani 1 1 d . . .
H1 H 0.831(3) 0.746(2) 0.8132(15) 0.040(8) Uiso 1 1 d . . .
C2 C 0.9023(2) 0.9378(2) 0.75334(13) 0.0261(6) Uani 1 1 d . . .
C3 C 0.8425(3) 1.0225(2) 0.75636(14) 0.0344(6) Uani 1 1 d . . .
H3 H 0.7596 1.0132 0.7318 0.041 Uiso 1 1 calc R . .
C4 C 0.9035(4) 1.1209(2) 0.79514(16) 0.0485(8) Uani 1 1 d . . .
C5 C 1.0253(4) 1.1327(3) 0.82979(16) 0.0536(9) Uani 1 1 d . . .
H5 H 1.0682 1.1996 0.8558 0.064 Uiso 1 1 calc R . .
C6 C 1.0857(3) 1.0497(3) 0.82737(15) 0.0445(8) Uani 1 1 d . . .
H6 H 1.1695 1.0598 0.8512 0.053 Uiso 1 1 calc R . .
C7 C 1.0234(3) 0.9518(2) 0.79003(13) 0.0332(6) Uani 1 1 d . . .
H7 H 1.0634 0.8938 0.7894 0.04 Uiso 1 1 calc R . .
C8 C 0.9150(2) 0.7808(2) 0.64086(12) 0.0237(5) Uani 1 1 d . . .
C9 C 1.0531(2) 0.8287(2) 0.64118(14) 0.0300(6) Uani 1 1 d . . .
H9 H 1.0987 0.8793 0.6775 0.036 Uiso 1 1 calc R . .
C10 C 1.1238(3) 0.8025(3) 0.58879(15) 0.0398(7) Uani 1 1 d . . .
H10 H 1.2175 0.8357 0.5893 0.048 Uiso 1 1 calc R . .
C11 C 1.0589(3) 0.7285(3) 0.53579(16) 0.0477(8) Uani 1 1 d . . .
H11 H 1.108 0.7104 0.5001 0.057 Uiso 1 1 calc R . .
C12 C 0.9222(3) 0.6808(3) 0.53494(16) 0.0458(8) Uani 1 1 d . . .
H12 H 0.8769 0.6302 0.4986 0.055 Uiso 1 1 calc R . .
C13 C 0.8515(3) 0.7072(2) 0.58731(14) 0.0325(6) Uani 1 1 d . . .
H13 H 0.7577 0.6742 0.5865 0.039 Uiso 1 1 calc R . .
C14 C 0.8262(2) 0.5035(2) 0.72264(13) 0.0276(6) Uani 1 1 d . . .
H14 H 0.7676 0.5397 0.7417 0.033 Uiso 1 1 calc R . .
C15 C 0.9605(3) 0.5591(2) 0.72045(15) 0.0355(7) Uani 1 1 d . . .
H15 H 0.9945 0.6333 0.7385 0.043 Uiso 1 1 calc R . .
C16 C 1.0455(3) 0.5063(3) 0.69186(18) 0.0520(9) Uani 1 1 d . . .
H16 H 1.1379 0.5443 0.6907 0.062 Uiso 1 1 calc R . .
C17 C 0.9970(4) 0.4000(3) 0.66531(19) 0.0610(10) Uani 1 1 d . . .
H17 H 1.0551 0.3648 0.6448 0.073 Uiso 1 1 calc R . .
C18 C 0.8640(4) 0.3439(3) 0.66833(19) 0.0620(11) Uani 1 1 d . . .
H18 H 0.831 0.2694 0.6507 0.074 Uiso 1 1 calc R . .
C19 C 0.7775(3) 0.3954(2) 0.69706(16) 0.0446(8) Uani 1 1 d . . .
H19 H 0.6856 0.3566 0.699 0.054 Uiso 1 1 calc R . .
C20 C 0.7235(2) 0.5307(2) 0.85128(13) 0.0256(5) Uani 1 1 d . . .
C21 C 0.6744(3) 0.5849(2) 0.90219(14) 0.0346(6) Uani 1 1 d . . .
H21 H 0.6443 0.6462 0.8919 0.042 Uiso 1 1 calc R . .
C22 C 0.6688(3) 0.5505(2) 0.96791(15) 0.0443(8) Uani 1 1 d . . .
H22 H 0.6344 0.5876 1.0021 0.053 Uiso 1 1 calc R . .
C23 C 0.7136(3) 0.4622(3) 0.98314(16) 0.0508(9) Uani 1 1 d . . .
H23 H 0.7101 0.4385 1.028 0.061 Uiso 1 1 calc R . .
C24 C 0.7630(3) 0.4086(3) 0.93410(17) 0.0503(8) Uani 1 1 d . . .
H24 H 0.7939 0.3481 0.9452 0.06 Uiso 1 1 calc R . .
C25 C 0.7684(3) 0.4417(2) 0.86822(15) 0.0361(7) Uani 1 1 d . . .
H25 H 0.8028 0.4036 0.8345 0.043 Uiso 1 1 calc R . .
C26 C 0.6213(2) 0.82679(19) 0.61068(12) 0.0226(5) Uani 1 1 d . . .
C27 C 0.4879(2) 0.76714(19) 0.58871(12) 0.0232(5) Uani 1 1 d . . .
C28 C 0.4354(2) 0.7828(2) 0.52581(13) 0.0271(6) Uani 1 1 d . . .
H28 H 0.3465 0.7407 0.5118 0.033 Uiso 1 1 calc R . .
C29 C 0.5067(3) 0.8569(2) 0.48264(13) 0.0285(6) Uani 1 1 d . . .
C30 C 0.6346(3) 0.9167(2) 0.50494(13) 0.0293(6) Uani 1 1 d . . .
H30 H 0.6852 0.9689 0.4762 0.035 Uiso 1 1 calc R . .
C31 C 0.6938(2) 0.9048(2) 0.56744(13) 0.0260(5) Uani 1 1 d . . .
C32 C 0.3994(2) 0.6866(2) 0.63249(14) 0.0300(6) Uani 1 1 d . . .
H32A H 0.3133 0.6512 0.6077 0.045 Uiso 1 1 calc R . .
H32B H 0.3851 0.7258 0.674 0.045 Uiso 1 1 calc R . .
H32C H 0.4421 0.6304 0.6443 0.045 Uiso 1 1 calc R . .
C33 C 0.4472(3) 0.8708(3) 0.41376(14) 0.0429(7) Uani 1 1 d . . .
H33A H 0.3558 0.8213 0.4072 0.064 Uiso 0.5 1 calc PR . .
H33B H 0.5013 0.8529 0.3784 0.064 Uiso 0.5 1 calc PR . .
H33C H 0.4459 0.9472 0.411 0.064 Uiso 0.5 1 calc PR . .
H33D H 0.5128 0.9263 0.3906 0.064 Uiso 0.5 1 calc PR . .
H33E H 0.3674 0.8947 0.4194 0.064 Uiso 0.5 1 calc PR . .
H33F H 0.4228 0.8004 0.3867 0.064 Uiso 0.5 1 calc PR . .
C34 C 0.8324(3) 0.9820(2) 0.58396(16) 0.0407(7) Uani 1 1 d . . .
H34A H 0.8978 0.951 0.5633 0.061 Uiso 1 1 calc R . .
H34B H 0.8507 0.9913 0.6333 0.061 Uiso 1 1 calc R . .
H34C H 0.8387 1.0536 0.566 0.061 Uiso 1 1 calc R . .
C35 C 0.4732(2) 0.45494(19) 0.70591(13) 0.0228(5) Uani 1 1 d . . .
C36 C 0.3734(2) 0.4026(2) 0.74853(13) 0.0270(6) Uani 1 1 d . . .
C37 C 0.2712(3) 0.3104(2) 0.72240(15) 0.0340(6) Uani 1 1 d . . .
H37 H 0.2044 0.2749 0.7514 0.041 Uiso 1 1 calc R . .
C38 C 0.2631(2) 0.2685(2) 0.65592(16) 0.0331(7) Uani 1 1 d . . .
C39 C 0.3600(3) 0.3225(2) 0.61429(15) 0.0327(6) Uani 1 1 d . . .
H39 H 0.3551 0.2958 0.5683 0.039 Uiso 1 1 calc R . .
C40 C 0.4647(2) 0.4150(2) 0.63751(13) 0.0262(6) Uani 1 1 d . . .
C41 C 0.3742(3) 0.4437(2) 0.82116(14) 0.0406(7) Uani 1 1 d . . .
H41A H 0.2855 0.4129 0.8381 0.061 Uiso 1 1 calc R . .
H41B H 0.3974 0.5243 0.8241 0.061 Uiso 1 1 calc R . .
H41C H 0.4401 0.4207 0.8487 0.061 Uiso 1 1 calc R . .
C42 C 0.1512(3) 0.1671(2) 0.62976(18) 0.0476(8) Uani 1 1 d . . .
H42A H 0.1621 0.1495 0.582 0.071 Uiso 0.5 1 calc PR . .
H42B H 0.0651 0.1816 0.634 0.071 Uiso 0.5 1 calc PR . .
H42C H 0.154 0.1047 0.6564 0.071 Uiso 0.5 1 calc PR . .
H42D H 0.0921 0.141 0.6663 0.071 Uiso 0.5 1 calc PR . .
H42E H 0.1891 0.1089 0.6142 0.071 Uiso 0.5 1 calc PR . .
H42F H 0.1001 0.1858 0.5919 0.071 Uiso 0.5 1 calc PR . .
C43 C 0.5631(3) 0.4715(2) 0.58826(14) 0.0359(7) Uani 1 1 d . . .
H43A H 0.5486 0.4258 0.5456 0.054 Uiso 1 1 calc R . .
H43B H 0.6541 0.4822 0.6074 0.054 Uiso 1 1 calc R . .
H43C H 0.5508 0.5432 0.5796 0.054 Uiso 1 1 calc R . .
C44 C 0.4435(2) 0.82969(19) 0.86171(12) 0.0230(5) Uani 1 1 d . . .
C45 C 0.4551(2) 0.9394(2) 0.82873(12) 0.0245(5) Uani 1 1 d . . .
C46 C 0.3877(3) 0.9356(2) 0.76611(14) 0.0359(7) Uani 1 1 d . . .
H46 H 0.339 0.8664 0.7442 0.043 Uiso 1 1 calc R . .
C47 C 0.3908(3) 1.0316(3) 0.73540(16) 0.0459(8) Uani 1 1 d . . .
H47 H 0.3436 1.0278 0.6928 0.055 Uiso 1 1 calc R . .
C48 C 0.4616(3) 1.1327(3) 0.76606(17) 0.0456(8) Uani 1 1 d . . .
H48 H 0.4642 1.1983 0.7445 0.055 Uiso 1 1 calc R . .
C49 C 0.5283(3) 1.1379(2) 0.82795(16) 0.0409(7) Uani 1 1 d . . .
H49 H 0.5773 1.2074 0.8492 0.049 Uiso 1 1 calc R . .
C50 C 0.5245(3) 1.0415(2) 0.85994(14) 0.0332(6) Uani 1 1 d . . .
H50 H 0.5697 1.046 0.9032 0.04 Uiso 1 1 calc R . .
C51 C 0.5582(2) 0.84193(19) 0.91556(13) 0.0238(5) Uani 1 1 d . . .
C52 C 0.6887(2) 0.8842(2) 0.89552(13) 0.0286(6) Uani 1 1 d . . .
H52 H 0.7024 0.9096 0.8513 0.034 Uiso 1 1 calc R . .
C53 C 0.7980(3) 0.8895(2) 0.93880(14) 0.0347(7) Uani 1 1 d . . .
H53 H 0.8857 0.9171 0.924 0.042 Uiso 1 1 calc R . .
C54 C 0.7796(3) 0.8547(2) 1.00328(15) 0.0401(7) Uani 1 1 d . . .
H54 H 0.8546 0.859 1.0332 0.048 Uiso 1 1 calc R . .
C55 C 0.6515(3) 0.8133(2) 1.02453(14) 0.0372(7) Uani 1 1 d . . .
H55 H 0.6386 0.7893 1.0691 0.045 Uiso 1 1 calc R . .
C56 C 0.5420(3) 0.8068(2) 0.98063(13) 0.0303(6) Uani 1 1 d . . .
H56 H 0.4545 0.7778 0.9955 0.036 Uiso 1 1 calc R . .
C57 C 0.3057(2) 0.7962(2) 0.89232(13) 0.0242(5) Uani 1 1 d . . .
C58 C 0.2127(3) 0.6968(2) 0.87154(14) 0.0311(6) Uani 1 1 d . . .
H58 H 0.2346 0.6485 0.8389 0.037 Uiso 1 1 calc R . .
C59 C 0.0873(3) 0.6665(2) 0.89791(16) 0.0417(7) Uani 1 1 d . . .
H59 H 0.0245 0.5979 0.8831 0.05 Uiso 1 1 calc R . .
C60 C 0.0537(3) 0.7351(3) 0.94514(16) 0.0427(7) Uani 1 1 d . . .
H60 H -0.0317 0.714 0.9633 0.051 Uiso 1 1 calc R . .
C61 C 0.1447(3) 0.8343(2) 0.96579(15) 0.0399(7) Uani 1 1 d . . .
H61 H 0.1219 0.8822 0.9983 0.048 Uiso 1 1 calc R . .
C62 C 0.2699(3) 0.8654(2) 0.93965(14) 0.0322(6) Uani 1 1 d . . .
H62 H 0.3317 0.9346 0.9542 0.039 Uiso 1 1 calc R . .
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 0 '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'
O O 0.0106 0.006 '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
O Fe N1 132.17(8) . . ?
O Fe N2 123.32(8) . . ?
N1 Fe N2 103.25(8) . . ?
N1 P1 C1 106.77(11) . . ?
N1 P1 C8 110.16(11) . . ?
C1 P1 C8 115.82(11) . . ?
N1 P1 C2 113.89(11) . . ?
C1 P1 C2 101.77(12) . . ?
C8 P1 C2 108.37(11) . . ?
N2 P2 C1 103.90(11) . . ?
N2 P2 C20 114.99(11) . . ?
C1 P2 C20 105.88(12) . . ?
N2 P2 C14 115.51(11) . . ?
C1 P2 C14 113.77(12) . . ?
C20 P2 C14 102.71(12) . . ?
C44 O Fe 140.56(15) . . ?
C26 N1 P1 132.70(17) . . ?
C26 N1 Fe 129.99(15) . . ?
P1 N1 Fe 95.48(9) . . ?
C35 N2 P2 131.33(16) . . ?
C35 N2 Fe 130.53(15) . . ?
P2 N2 Fe 96.57(9) . . ?
P2 C1 P1 128.23(15) . . ?
P2 C1 Fe 83.99(9) . . ?
P1 C1 Fe 82.49(10) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 P1 121.8(2) . . ?
C3 C2 P1 118.8(2) . . ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 118.4(3) . . ?
C6 C5 C4 121.6(3) . . ?
C5 C6 C7 119.6(3) . . ?
C6 C7 C2 120.4(3) . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 P1 117.43(19) . . ?
C9 C8 P1 124.02(19) . . ?
C10 C9 C8 120.3(3) . . ?
C11 C10 C9 120.5(3) . . ?
C10 C11 C12 119.7(3) . . ?
C11 C12 C13 119.8(3) . . ?
C8 C13 C12 121.2(3) . . ?
C19 C14 C15 119.9(2) . . ?
C19 C14 P2 122.0(2) . . ?
C15 C14 P2 118.0(2) . . ?
C14 C15 C16 119.9(3) . . ?
C17 C16 C15 120.3(3) . . ?
C16 C17 C18 120.0(3) . . ?
C17 C18 C19 120.4(3) . . ?
C14 C19 C18 119.5(3) . . ?
C21 C20 C25 118.2(3) . . ?
C21 C20 P2 119.08(19) . . ?
C25 C20 P2 122.7(2) . . ?
C22 C21 C20 120.9(3) . . ?
C23 C22 C21 119.6(3) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 120.7(3) . . ?
C24 C25 C20 120.2(3) . . ?
C31 C26 N1 126.4(2) . . ?
C31 C26 C27 117.3(2) . . ?
N1 C26 C27 116.2(2) . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 C32 118.1(2) . . ?
C26 C27 C32 121.7(2) . . ?
C29 C28 C27 122.8(2) . . ?
C30 C29 C28 116.9(2) . . ?
C30 C29 C33 121.7(3) . . ?
C28 C29 C33 121.5(3) . . ?
C29 C30 C31 123.4(2) . . ?
C30 C31 C26 119.4(2) . . ?
C30 C31 C34 115.2(2) . . ?
C26 C31 C34 125.3(2) . . ?
C36 C35 C40 119.1(2) . . ?
C36 C35 N2 120.4(2) . . ?
C40 C35 N2 120.1(2) . . ?
C37 C36 C35 118.9(2) . . ?
C37 C36 C41 119.5(2) . . ?
C35 C36 C41 121.7(2) . . ?
C38 C37 C36 122.7(3) . . ?
C39 C38 C37 117.6(2) . . ?
C39 C38 C42 121.3(3) . . ?
C37 C38 C42 121.1(3) . . ?
C38 C39 C40 122.3(3) . . ?
C39 C40 C35 119.3(2) . . ?
C39 C40 C43 118.9(2) . . ?
C35 C40 C43 121.8(2) . . ?
O C44 C51 107.84(18) . . ?
O C44 C45 110.61(19) . . ?
C51 C44 C45 111.40(19) . . ?
O C44 C57 108.86(19) . . ?
C51 C44 C57 112.0(2) . . ?
C45 C44 C57 106.10(19) . . ?
C50 C45 C46 118.6(2) . . ?
C50 C45 C44 123.2(2) . . ?
C46 C45 C44 118.2(2) . . ?
C47 C46 C45 120.6(3) . . ?
C48 C47 C46 120.6(3) . . ?
C49 C48 C47 119.5(3) . . ?
C48 C49 C50 120.5(3) . . ?
C45 C50 C49 120.2(3) . . ?
C56 C51 C52 117.8(2) . . ?
C56 C51 C44 124.7(2) . . ?
C52 C51 C44 117.3(2) . . ?
C53 C52 C51 121.3(3) . . ?
C54 C53 C52 119.9(3) . . ?
C53 C54 C55 119.9(3) . . ?
C54 C55 C56 120.0(3) . . ?
C51 C56 C55 121.1(3) . . ?
C58 C57 C62 118.2(2) . . ?
C58 C57 C44 120.2(2) . . ?
C62 C57 C44 121.6(2) . . ?
C57 C58 C59 120.7(3) . . ?
C60 C59 C58 120.6(3) . . ?
C61 C60 C59 119.3(3) . . ?
C60 C61 C62 120.6(3) . . ?
C61 C62 C57 120.7(3) . . ?
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
Fe O 1.8558(16) . ?
Fe N1 2.083(2) . ?
Fe N2 2.1096(19) . ?
P1 N1 1.614(2) . ?
P1 C1 1.739(3) . ?
P1 C8 1.818(2) . ?
P1 C2 1.820(2) . ?
P2 N2 1.603(2) . ?
P2 C1 1.737(2) . ?
P2 C20 1.821(3) . ?
P2 C14 1.833(2) . ?
O C44 1.405(3) . ?
N1 C26 1.420(3) . ?
N2 C35 1.434(3) . ?
C2 C7 1.394(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.398(4) . ?
C4 C5 1.387(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.383(4) . ?
C8 C13 1.384(4) . ?
C8 C9 1.398(3) . ?
C9 C10 1.384(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.385(4) . ?
C14 C19 1.380(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.367(5) . ?
C17 C18 1.375(5) . ?
C18 C19 1.392(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.398(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.365(5) . ?
C24 C25 1.387(4) . ?
C26 C31 1.413(3) . ?
C26 C27 1.420(3) . ?
C27 C28 1.385(3) . ?
C27 C32 1.505(3) . ?
C28 C29 1.380(4) . ?
C29 C30 1.375(4) . ?
C29 C33 1.512(4) . ?
C30 C31 1.393(4) . ?
C31 C34 1.509(4) . ?
C35 C36 1.407(3) . ?
C35 C40 1.412(3) . ?
C36 C37 1.395(4) . ?
C36 C41 1.504(4) . ?
C37 C38 1.384(4) . ?
C38 C39 1.382(4) . ?
C38 C42 1.518(4) . ?
C39 C40 1.395(4) . ?
C40 C43 1.503(4) . ?
C44 C51 1.538(3) . ?
C44 C45 1.544(3) . ?
C44 C57 1.545(3) . ?
C45 C50 1.388(4) . ?
C45 C46 1.390(4) . ?
C46 C47 1.382(4) . ?
C47 C48 1.377(4) . ?
C48 C49 1.371(4) . ?
C49 C50 1.397(4) . ?
C51 C56 1.385(3) . ?
C51 C52 1.402(3) . ?
C52 C53 1.383(4) . ?
C53 C54 1.374(4) . ?
C54 C55 1.387(4) . ?
C55 C56 1.389(4) . ?
C57 C58 1.382(3) . ?
C57 C62 1.392(3) . ?
C58 C59 1.393(4) . ?
C59 C60 1.374(4) . ?
C60 C61 1.371(4) . ?
C61 C62 1.389(4) . ?
