#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/18/4301800.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_4301800
loop_
_publ_author_name
'Priyabrata Banerjee'
'Anna Company'
'Thomas Weyhermüller'
'Eckhard Bill'
'Corinna R. Hess'
_publ_section_title
;
Zn and Fe Complexes Containing a Redox Active Macrocyclic Biquinazoline
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2955
_journal_paper_doi               10.1021/ic8020172
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '(C37 H39 Fe N10), (P F6), 1.5 (C2 H3 N)'
_chemical_formula_sum            'C40 H43.5 F6 Fe N11.5 P'
_chemical_formula_weight         886.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.649(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7450(9)
_cell_length_b                   16.2154(11)
_cell_length_c                   21.2095(14)
_cell_measurement_reflns_used    9422
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.49
_cell_volume                     4101.7(5)
_computing_cell_refinement       'Bruker SAINT 7.34A'
_computing_data_collection       'Bruker SAINT 7.34A'
_computing_data_reduction        'Bruker SAINT 7.34A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, INCOTEC Multi-Layer-Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            204018
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         14834
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+6.9588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                12931
_reflns_number_total             14834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8020172_si_002_3.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H43.50 F6 Fe N11.50 P'
_cod_database_code               4301800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Fe1 Fe 0.174297(18) 0.436839(13) 0.185206(10) 0.00956(5) Uani 1 1 d . . .
N1 N 0.32152(11) 0.38974(8) 0.21442(6) 0.0116(2) Uani 1 1 d . . .
C1 C 0.36554(13) 0.33540(10) 0.26510(8) 0.0134(3) Uani 1 1 d . . .
N2 N 0.13487(11) 0.37947(8) 0.25268(7) 0.0124(2) Uani 1 1 d . . .
C2 C 0.30727(14) 0.30364(10) 0.30394(8) 0.0156(3) Uani 1 1 d . . .
H2 H 0.3445 0.2636 0.3369 0.019 Uiso 1 1 calc R . .
N3 N 0.03006(11) 0.49148(8) 0.15247(6) 0.0113(2) Uani 1 1 d . . .
C3 C 0.19921(13) 0.32540(10) 0.29865(8) 0.0143(3) Uani 1 1 d . . .
N4 N 0.20210(11) 0.49880(8) 0.11489(6) 0.0109(2) Uani 1 1 d . . .
C4 C 0.13849(15) 0.28915(11) 0.34236(9) 0.0188(3) Uani 1 1 d . . .
C5 C 0.04108(15) 0.35241(12) 0.32994(9) 0.0206(3) Uani 1 1 d . . .
C6 C 0.03824(13) 0.39408(10) 0.26534(8) 0.0151(3) Uani 1 1 d . . .
N7 N -0.04561(12) 0.44189(9) 0.23336(7) 0.0165(3) Uani 1 1 d . . .
C8 C -0.05070(13) 0.48904(10) 0.17926(8) 0.0132(3) Uani 1 1 d . . .
C9 C -0.14852(13) 0.53967(10) 0.15077(8) 0.0141(3) Uani 1 1 d . . .
C10 C -0.23377(14) 0.54416(11) 0.17852(9) 0.0196(3) Uani 1 1 d . . .
H10 H -0.2283 0.5129 0.2174 0.024 Uiso 1 1 calc R . .
C11 C -0.32496(15) 0.59412(12) 0.14882(10) 0.0230(3) Uani 1 1 d . . .
H11 H -0.3821 0.5979 0.1678 0.028 Uiso 1 1 calc R . .
C12 C -0.33472(14) 0.63987(11) 0.09044(10) 0.0208(3) Uani 1 1 d . . .
H12 H -0.3988 0.6736 0.0702 0.025 Uiso 1 1 calc R . .
C13 C -0.25276(14) 0.63621(11) 0.06254(9) 0.0177(3) Uani 1 1 d . . .
H13 H -0.2601 0.6668 0.0230 0.021 Uiso 1 1 calc R . .
C14 C -0.15732(13) 0.58645(10) 0.09311(8) 0.0138(3) Uani 1 1 d . . .
N15 N -0.07345(11) 0.58692(9) 0.06661(7) 0.0142(2) Uani 1 1 d . . .
C16 C 0.01410(12) 0.54149(9) 0.09761(7) 0.0116(2) Uani 1 1 d . . .
C17 C 0.11152(12) 0.54341(9) 0.07463(7) 0.0114(2) Uani 1 1 d . . .
N18 N 0.10465(11) 0.58675(8) 0.02174(7) 0.0129(2) Uani 1 1 d . . .
C19 C 0.19904(13) 0.58875(9) 0.00480(7) 0.0121(3) Uani 1 1 d . . .
C20 C 0.19671(14) 0.63645(10) -0.05135(8) 0.0149(3) Uani 1 1 d . . .
H20 H 0.1299 0.6640 -0.0778 0.018 Uiso 1 1 calc R . .
C21 C 0.29151(14) 0.64283(11) -0.06756(8) 0.0173(3) Uani 1 1 d . . .
H21 H 0.2901 0.6751 -0.1052 0.021 Uiso 1 1 calc R . .
C22 C 0.39104(15) 0.60183(11) -0.02885(9) 0.0184(3) Uani 1 1 d . . .
H22 H 0.4562 0.6071 -0.0405 0.022 Uiso 1 1 calc R . .
C23 C 0.39444(14) 0.55425(11) 0.02567(8) 0.0162(3) Uani 1 1 d . . .
H23 H 0.4616 0.5265 0.0513 0.019 Uiso 1 1 calc R . .
C24 C 0.29797(13) 0.54690(9) 0.04338(7) 0.0117(2) Uani 1 1 d . . .
C25 C 0.29636(12) 0.49996(9) 0.10046(7) 0.0113(2) Uani 1 1 d . . .
N26 N 0.39334(11) 0.46121(9) 0.13830(7) 0.0133(2) Uani 1 1 d . . .
C27 C 0.40269(13) 0.41337(10) 0.18946(7) 0.0123(3) Uani 1 1 d . . .
C28 C 0.51691(13) 0.38137(10) 0.23370(8) 0.0145(3) Uani 1 1 d . . .
C29 C 0.48396(13) 0.31006(10) 0.27274(8) 0.0154(3) Uani 1 1 d . . .
C30 C 0.21447(18) 0.27966(16) 0.41619(10) 0.0302(4) Uani 1 1 d . . .
H30A H 0.1689 0.2655 0.4434 0.045 Uiso 1 1 calc R . .
H30B H 0.2540 0.3317 0.4324 0.045 Uiso 1 1 calc R . .
H30C H 0.2692 0.2358 0.4200 0.045 Uiso 1 1 calc R . .
C31 C 0.0965(2) 0.20326(14) 0.31385(13) 0.0333(5) Uani 1 1 d . . .
H31A H 0.0478 0.2084 0.2665 0.050 Uiso 1 1 calc R . .
H31B H 0.0542 0.1786 0.3397 0.050 Uiso 1 1 calc R . .
H31C H 0.1608 0.1681 0.3171 0.050 Uiso 1 1 calc R . .
C32 C 0.0716(2) 0.42136(15) 0.38324(10) 0.0328(5) Uani 1 1 d . . .
H32A H 0.1455 0.4438 0.3882 0.049 Uiso 1 1 calc R . .
H32B H 0.0734 0.3988 0.4265 0.049 Uiso 1 1 calc R . .
H32C H 0.0154 0.4653 0.3690 0.049 Uiso 1 1 calc R . .
C33 C -0.07242(18) 0.31624(17) 0.32428(13) 0.0371(5) Uani 1 1 d . . .
H33A H -0.1273 0.3608 0.3170 0.056 Uiso 1 1 calc R . .
H33B H -0.0654 0.2869 0.3660 0.056 Uiso 1 1 calc R . .
H33C H -0.0974 0.2778 0.2862 0.056 Uiso 1 1 calc R . .
C34 C 0.57313(15) 0.45364(12) 0.28072(9) 0.0219(3) Uani 1 1 d . . .
H34A H 0.6480 0.4369 0.3107 0.033 Uiso 1 1 calc R . .
H34B H 0.5276 0.4689 0.3077 0.033 Uiso 1 1 calc R . .
H34C H 0.5796 0.5011 0.2537 0.033 Uiso 1 1 calc R . .
C35 C 0.59039(14) 0.35622(12) 0.19382(9) 0.0206(3) Uani 1 1 d . . .
H35A H 0.5505 0.3157 0.1595 0.031 Uiso 1 1 calc R . .
H35B H 0.6602 0.3319 0.2244 0.031 Uiso 1 1 calc R . .
H35C H 0.6078 0.4049 0.1720 0.031 Uiso 1 1 calc R . .
C36 C 0.56175(16) 0.30058(14) 0.34631(9) 0.0252(4) Uani 1 1 d . . .
H36A H 0.5572 0.3502 0.3716 0.038 Uiso 1 1 calc R . .
H36B H 0.6391 0.2931 0.3481 0.038 Uiso 1 1 calc R . .
H36C H 0.5387 0.2524 0.3662 0.038 Uiso 1 1 calc R . .
C37 C 0.47590(17) 0.22637(12) 0.23712(11) 0.0251(4) Uani 1 1 d . . .
H37A H 0.4431 0.1854 0.2587 0.038 Uiso 1 1 calc R . .
H37B H 0.5510 0.2084 0.2403 0.038 Uiso 1 1 calc R . .
H37C H 0.4284 0.2320 0.1896 0.038 Uiso 1 1 calc R . .
N41 N 0.23314(11) 0.52563(9) 0.24890(7) 0.0137(2) Uani 1 1 d . . .
C42 C 0.26966(15) 0.57633(11) 0.28753(9) 0.0177(3) Uani 1 1 d . . .
C43 C 0.3158(2) 0.64187(14) 0.33640(11) 0.0307(4) Uani 1 1 d . . .
H43A H 0.2913 0.6955 0.3149 0.046 Uiso 1 1 calc R . .
H43B H 0.3979 0.6390 0.3530 0.046 Uiso 1 1 calc R . .
H43C H 0.2893 0.6353 0.3742 0.046 Uiso 1 1 calc R . .
N51 N 0.11918(11) 0.34890(8) 0.12008(7) 0.0129(2) Uani 1 1 d D . .
C52 C 0.08837(14) 0.30400(10) 0.07522(8) 0.0155(3) Uani 1 1 d D . .
C53 C 0.04913(18) 0.24760(11) 0.01895(9) 0.0237(4) Uani 1 1 d D . .
H53A H -0.0108 0.2130 0.0236 0.036 Uiso 1 1 calc R . .
H53B H 0.1113 0.2125 0.0182 0.036 Uiso 1 1 calc R . .
H53C H 0.0202 0.2790 -0.0232 0.036 Uiso 1 1 calc R . .
P60 P 0.40820(13) 0.15046(8) 0.03549(6) 0.0311(3) Uani 0.50 1 d PD A 1
F61 F 0.3143(2) 0.16130(19) -0.03811(13) 0.0411(7) Uani 0.50 1 d PD A 1
F62 F 0.3615(4) 0.2286(2) 0.05986(19) 0.0626(15) Uani 0.50 1 d PD A 1
F63 F 0.3227(3) 0.0934(2) 0.05615(19) 0.0659(11) Uani 0.50 1 d PD A 1
F64 F 0.4538(3) 0.06915(16) 0.01007(15) 0.0379(6) Uani 0.50 1 d PD A 1
F65 F 0.4908(3) 0.20469(19) 0.01247(16) 0.0491(9) Uani 0.50 1 d PD A 1
F66 F 0.5004(3) 0.1382(2) 0.10750(13) 0.0564(10) Uani 0.50 1 d PD A 1
P70 P -0.0335(2) -0.00117(14) -0.00111(13) 0.0384(5) Uani 0.3558(17) 1 d PD . 1
F71 F 0.0647(4) 0.0618(3) 0.0004(3) 0.0855(14) Uani 0.3558(17) 1 d PD . 1
F72 F -0.1005(6) 0.0265(4) -0.0765(2) 0.131(3) Uani 0.3558(17) 1 d PD . 1
F73 F 0.0270(5) -0.0704(3) -0.0310(4) 0.127(2) Uani 0.3558(17) 1 d PD . 1
F74 F 0.0375(6) -0.0286(4) 0.0721(3) 0.131(3) Uani 0.3558(17) 1 d PD . 1
F75 F -0.0900(5) 0.0694(3) 0.0262(4) 0.127(2) Uani 0.3558(17) 1 d PD . 1
F76 F -0.1299(4) -0.0641(3) -0.0048(4) 0.0855(14) Uani 0.3558(17) 1 d PD . 1
N81 N -0.0818(5) 0.2037(4) 0.1543(4) 0.0620(13) Uani 0.50 1 d PD B 1
C82 C -0.1600(5) 0.1626(4) 0.1298(4) 0.0517(13) Uani 0.50 1 d PD B 1
C83 C -0.2563(6) 0.1120(5) 0.0956(5) 0.078(2) Uani 0.50 1 d PD B 1
H83A H -0.3182 0.1470 0.0680 0.116 Uiso 0.50 1 calc PR B 1
H83B H -0.2792 0.0823 0.1289 0.116 Uiso 0.50 1 calc PR B 1
H83C H -0.2370 0.0723 0.0666 0.116 Uiso 0.50 1 calc PR B 1
P70X P 0.0000 0.0000 0.0000 0.0384(5) Uani 0.288(3) 2 d SPD . 2
F71X F 0.1126(5) 0.0516(5) 0.0155(5) 0.0855(14) Uani 0.288(3) 1 d PD . 2
F72X F -0.0704(7) 0.0786(5) -0.0343(5) 0.131(3) Uani 0.288(3) 1 d PD . 2
F73X F 0.0068(9) -0.0264(5) -0.0708(4) 0.127(2) Uani 0.288(3) 1 d PD . 2
N81X N -0.1159(6) 0.1731(4) 0.1352(4) 0.0620(13) Uani 0.50 1 d PD C 2
C82X C -0.1770(5) 0.1227(4) 0.1062(3) 0.0517(13) Uani 0.50 1 d PD C 2
C83X C -0.2471(7) 0.0563(5) 0.0687(4) 0.078(2) Uani 0.50 1 d PD C 2
H83D H -0.3020 0.0782 0.0270 0.116 Uiso 0.50 1 calc PR C 2
H83E H -0.2864 0.0308 0.0960 0.116 Uiso 0.50 1 calc PR C 2
H83F H -0.2003 0.0149 0.0576 0.116 Uiso 0.50 1 calc PR C 2
N91 N 0.3699(17) 0.0843(6) -0.0197(7) 0.093(4) Uani 0.272(6) 1 d PD D 2
C92 C 0.3962(10) 0.1406(5) 0.0176(5) 0.0311(3) Uani 0.272(6) 1 d PD D 2
C93 C 0.4512(17) 0.2161(6) 0.0475(7) 0.084(5) Uani 0.272(6) 1 d PD D 2
N91X N 0.350(2) 0.0955(8) -0.0145(8) 0.093(4) Uani 0.228(6) 1 d PD D 3
C92X C 0.3630(10) 0.1486(6) 0.0252(5) 0.0311(3) Uani 0.228(6) 1 d PD D 3
C93X C 0.345(2) 0.2178(10) 0.0626(11) 0.084(5) Uani 0.228(6) 1 d PD D 3
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'
F F 0.0171 0.0103 '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
N1 Fe1 N2 92.86(6) . . ?
N1 Fe1 N4 91.82(6) . . ?
N2 Fe1 N4 175.33(6) . . ?
N1 Fe1 N41 88.66(6) . . ?
N2 Fe1 N41 88.80(6) . . ?
N4 Fe1 N41 91.17(6) . . ?
N1 Fe1 N3 175.43(6) . . ?
N2 Fe1 N3 91.38(6) . . ?
N4 Fe1 N3 83.94(5) . . ?
N41 Fe1 N3 89.72(6) . . ?
N1 Fe1 N51 90.27(6) . . ?
N2 Fe1 N51 92.90(6) . . ?
N4 Fe1 N51 87.22(6) . . ?
N41 Fe1 N51 178.04(6) . . ?
N3 Fe1 N51 91.23(6) . . ?
C1 N1 C27 109.35(13) . . ?
C1 N1 Fe1 127.06(11) . . ?
C27 N1 Fe1 123.34(10) . . ?
N1 C1 C2 123.77(14) . . ?
N1 C1 C29 112.37(14) . . ?
C2 C1 C29 123.81(14) . . ?
C3 N2 C6 109.22(13) . . ?
C3 N2 Fe1 126.96(11) . . ?
C6 N2 Fe1 123.56(11) . . ?
C3 C2 C1 125.53(15) . . ?
C8 N3 C16 118.05(13) . . ?
C8 N3 Fe1 127.48(11) . . ?
C16 N3 Fe1 114.36(10) . . ?
N2 C3 C2 123.75(15) . . ?
N2 C3 C4 112.39(14) . . ?
C2 C3 C4 123.84(14) . . ?
C25 N4 C17 118.34(13) . . ?
C25 N4 Fe1 127.35(10) . . ?
C17 N4 Fe1 114.25(10) . . ?
C3 C4 C30 112.84(15) . . ?
C3 C4 C31 106.96(15) . . ?
C30 C4 C31 108.54(17) . . ?
C3 C4 C5 100.88(13) . . ?
C30 C4 C5 114.69(16) . . ?
C31 C4 C5 112.57(16) . . ?
C6 C5 C33 112.34(15) . . ?
C6 C5 C32 105.03(16) . . ?
C33 C5 C32 108.91(18) . . ?
C6 C5 C4 102.10(14) . . ?
C33 C5 C4 115.88(17) . . ?
C32 C5 C4 111.94(16) . . ?
N7 C6 N2 129.10(15) . . ?
N7 C6 C5 119.35(15) . . ?
N2 C6 C5 111.29(14) . . ?
C6 N7 C8 124.09(15) . . ?
N3 C8 N7 123.95(14) . . ?
N3 C8 C9 119.16(14) . . ?
N7 C8 C9 116.88(14) . . ?
C10 C9 C14 119.85(15) . . ?
C10 C9 C8 122.48(15) . . ?
C14 C9 C8 117.67(14) . . ?
C11 C10 C9 119.44(17) . . ?
C10 C11 C12 120.73(17) . . ?
C13 C12 C11 120.74(16) . . ?
C12 C13 C14 119.37(16) . . ?
N15 C14 C9 121.56(14) . . ?
N15 C14 C13 118.56(15) . . ?
C9 C14 C13 119.85(15) . . ?
C16 N15 C14 116.21(14) . . ?
N15 C16 N3 127.24(15) . . ?
N15 C16 C17 119.21(14) . . ?
N3 C16 C17 113.52(13) . . ?
N18 C17 N4 127.34(14) . . ?
N18 C17 C16 118.98(13) . . ?
N4 C17 C16 113.65(13) . . ?
C17 N18 C19 116.12(13) . . ?
N18 C19 C24 121.55(14) . . ?
N18 C19 C20 118.32(14) . . ?
C24 C19 C20 120.09(14) . . ?
C21 C20 C19 119.63(15) . . ?
C20 C21 C22 120.61(15) . . ?
C23 C22 C21 120.53(16) . . ?
C22 C23 C24 119.87(15) . . ?
C19 C24 C23 119.26(14) . . ?
C19 C24 C25 117.92(14) . . ?
C23 C24 C25 122.80(14) . . ?
N4 C25 N26 123.88(14) . . ?
N4 C25 C24 118.70(13) . . ?
N26 C25 C24 117.38(13) . . ?
C27 N26 C25 124.08(14) . . ?
N26 C27 N1 128.81(14) . . ?
N26 C27 C28 120.24(14) . . ?
N1 C27 C28 110.79(13) . . ?
C27 C28 C35 113.06(13) . . ?
C27 C28 C34 105.40(13) . . ?
C35 C28 C34 109.05(14) . . ?
C27 C28 C29 101.65(12) . . ?
C35 C28 C29 115.40(14) . . ?
C34 C28 C29 111.71(14) . . ?
C1 C29 C36 113.45(14) . . ?
C1 C29 C37 107.15(14) . . ?
C36 C29 C37 108.58(15) . . ?
C1 C29 C28 100.72(12) . . ?
C36 C29 C28 114.53(14) . . ?
C37 C29 C28 112.08(14) . . ?
C42 N41 Fe1 178.12(15) . . ?
N41 C42 C43 179.4(2) . . ?
C52 N51 Fe1 170.79(13) . . ?
N51 C52 C53 179.7(2) . . ?
F62 P60 F65 91.4(2) . . ?
F62 P60 F66 91.30(18) . . ?
F65 P60 F66 91.10(19) . . ?
F62 P60 F63 90.1(2) . . ?
F65 P60 F63 177.8(2) . . ?
F66 P60 F63 90.51(19) . . ?
F62 P60 F61 89.57(18) . . ?
F65 P60 F61 89.32(16) . . ?
F66 P60 F61 179.02(19) . . ?
F63 P60 F61 89.05(18) . . ?
F62 P60 F64 178.8(2) . . ?
F65 P60 F64 89.65(18) . . ?
F66 P60 F64 89.28(16) . . ?
F63 P60 F64 88.81(18) . . ?
F61 P60 F64 89.84(16) . . ?
P70 P70 F71 114.8(5) 3 3 ?
P70 P70 F73 93.0(4) 3 3 ?
F71 P70 F73 139.0(5) 3 3 ?
P70 P70 F74 74.6(4) 3 . ?
F71 P70 F74 79.1(4) 3 . ?
F73 P70 F74 80.2(4) 3 . ?
P70 P70 F74 74.2(4) 3 3 ?
F71 P70 F74 114.4(5) 3 3 ?
F73 P70 F74 101.4(4) 3 3 ?
F74 P70 F74 148.84(18) . 3 ?
P70 P70 F75 122.5(4) 3 . ?
F71 P70 F75 116.6(4) 3 . ?
F73 P70 F75 29.5(3) 3 . ?
F74 P70 F75 91.3(3) . . ?
F74 P70 F75 105.4(3) 3 . ?
P70 P70 F76 142.3(4) 3 . ?
F71 P70 F76 27.6(4) 3 . ?
F73 P70 F76 119.7(3) 3 . ?
F74 P70 F76 91.9(3) . . ?
F74 P70 F76 113.0(3) 3 . ?
F75 P70 F76 92.3(3) . . ?
P70 P70 F72 102.6(5) 3 . ?
F71 P70 F72 101.8(4) 3 . ?
F73 P70 F72 100.5(4) 3 . ?
F74 P70 F72 177.2(4) . . ?
F74 P70 F72 28.4(3) 3 . ?
F75 P70 F72 90.7(3) . . ?
F76 P70 F72 90.0(3) . . ?
P70 P70 F71 36.9(3) 3 . ?
F71 P70 F71 151.7(2) 3 . ?
F73 P70 F71 61.9(3) 3 . ?
F74 P70 F71 89.2(3) . . ?
F74 P70 F71 65.4(3) 3 . ?
F75 P70 F71 89.1(3) . . ?
F76 P70 F71 178.2(4) . . ?
F72 P70 F71 88.8(3) . . ?
P70 P70 F73 55.7(4) 3 . ?
F71 P70 F73 66.1(4) 3 . ?
F73 P70 F73 148.7(2) 3 . ?
F74 P70 F73 90.2(3) . . ?
F74 P70 F73 72.2(3) 3 . ?
F75 P70 F73 177.2(4) . . ?
F76 P70 F73 90.1(3) . . ?
F72 P70 F73 87.8(3) . . ?
F71 P70 F73 88.5(3) . . ?
P70 P70 F72 52.6(4) 3 3 ?
F71 P70 F72 90.8(4) 3 3 ?
F73 P70 F72 82.7(3) 3 3 ?
F74 P70 F72 22.1(3) . 3 ?
F74 P70 F72 126.8(3) 3 3 ?
F75 P70 F72 102.8(3) . 3 ?
F76 P70 F72 109.9(3) . 3 ?
F72 P70 F72 155.21(17) . 3 ?
F71 P70 F72 70.9(3) . 3 ?
F73 P70 F72 77.8(3) . 3 ?
P70 P70 F75 38.2(3) 3 3 ?
F71 P70 F75 80.6(3) 3 3 ?
F73 P70 F75 131.2(3) 3 3 ?
F74 P70 F75 83.1(3) . 3 ?
F74 P70 F75 72.4(3) 3 3 ?
F75 P70 F75 160.67(16) . 3 ?
F76 P70 F75 106.4(3) . 3 ?
F72 P70 F75 94.4(3) . 3 ?
F71 P70 F75 72.4(2) . 3 ?
F73 P70 F75 17.6(3) . 3 ?
F72 P70 F75 66.4(2) 3 3 ?
F76 F71 P70 114.7(7) 3 3 ?
F76 F71 F73 149.3(9) 3 3 ?
P70 F71 F73 74.6(4) 3 3 ?
F76 F71 P70 142.9(7) 3 . ?
P70 F71 P70 28.3(2) 3 . ?
F73 F71 P70 50.3(3) 3 . ?
F76 F71 F74 123.1(9) 3 3 ?
P70 F71 F74 63.4(3) 3 3 ?
F73 F71 F74 87.5(4) 3 3 ?
P70 F71 F74 56.1(3) . 3 ?
F74 F72 P70 73.9(6) 3 . ?
F74 F72 P70 49.1(5) 3 3 ?
P70 F72 P70 24.79(17) . 3 ?
F75 F73 P70 92.2(7) 3 3 ?
F75 F73 F71 148.7(10) 3 3 ?
P70 F73 F71 67.8(3) 3 3 ?
F75 F73 P70 123.4(7) 3 . ?
P70 F73 P70 31.3(2) 3 . ?
F71 F73 P70 39.4(2) 3 . ?
F72 F74 P70 108.8(7) 3 . ?
F72 F74 P70 77.6(7) 3 3 ?
P70 F74 P70 31.16(18) . 3 ?
F72 F74 F71 123.4(9) 3 3 ?
P70 F74 F71 37.5(2) . 3 ?
P70 F74 F71 58.5(3) 3 3 ?
F73 F75 P70 58.3(5) 3 . ?
F73 F75 P70 39.0(5) 3 3 ?
P70 F75 P70 19.32(16) . 3 ?
F71 F76 P70 37.7(5) 3 . ?
N81 C82 C83 176.6(10) . . ?
F72X P70X F72X 180.0(3) 3 . ?
F72X P70X F71X 89.7(4) 3 3 ?
F72X P70X F71X 90.3(4) . 3 ?
F72X P70X F71X 90.3(4) 3 . ?
F72X P70X F71X 89.7(4) . . ?
F71X P70X F71X 179.999(1) 3 . ?
F72X P70X F73X 89.6(4) 3 3 ?
F72X P70X F73X 90.4(4) . 3 ?
F71X P70X F73X 89.5(4) 3 3 ?
F71X P70X F73X 90.5(4) . 3 ?
F72X P70X F73X 90.4(4) 3 . ?
F72X P70X F73X 89.6(4) . . ?
F71X P70X F73X 90.5(4) 3 . ?
F71X P70X F73X 89.5(4) . . ?
F73X P70X F73X 179.999(1) 3 . ?
N81X C82X C83X 175.7(9) . . ?
N91 C92 C93 158.9(15) . . ?
N91X C92X C93X 163.5(18) . . ?
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 N1 1.9152(13) . ?
Fe1 N2 1.9165(13) . ?
Fe1 N4 1.9318(13) . ?
Fe1 N41 1.9355(14) . ?
Fe1 N3 1.9356(13) . ?
Fe1 N51 1.9366(13) . ?
N1 C1 1.3495(19) . ?
N1 C27 1.372(2) . ?
C1 C2 1.388(2) . ?
C1 C29 1.517(2) . ?
N2 C3 1.352(2) . ?
N2 C6 1.370(2) . ?
C2 C3 1.387(2) . ?
N3 C8 1.340(2) . ?
N3 C16 1.3732(19) . ?
C3 C4 1.520(2) . ?
N4 C25 1.3404(19) . ?
N4 C17 1.3747(19) . ?
C4 C30 1.531(3) . ?
C4 C31 1.537(3) . ?
C4 C5 1.560(3) . ?
C5 C6 1.517(2) . ?
C5 C33 1.526(3) . ?
C5 C32 1.539(3) . ?
C6 N7 1.301(2) . ?
N7 C8 1.361(2) . ?
C8 C9 1.436(2) . ?
C9 C10 1.408(2) . ?
C9 C14 1.410(2) . ?
C10 C11 1.374(2) . ?
C11 C12 1.411(3) . ?
C12 C13 1.371(3) . ?
C13 C14 1.412(2) . ?
C14 N15 1.372(2) . ?
N15 C16 1.3049(19) . ?
C16 C17 1.486(2) . ?
C17 N18 1.3002(19) . ?
N18 C19 1.372(2) . ?
C19 C24 1.411(2) . ?
C19 C20 1.412(2) . ?
C20 C21 1.372(2) . ?
C21 C22 1.411(2) . ?
C22 C23 1.378(2) . ?
C23 C24 1.412(2) . ?
C24 C25 1.436(2) . ?
C25 N26 1.3664(19) . ?
N26 C27 1.305(2) . ?
C27 C28 1.518(2) . ?
C28 C35 1.522(2) . ?
C28 C34 1.542(2) . ?
C28 C29 1.564(2) . ?
C29 C36 1.533(2) . ?
C29 C37 1.539(3) . ?
N41 C42 1.138(2) . ?
C42 C43 1.456(3) . ?
N51 C52 1.152(2) . ?
C52 C53 1.446(2) . ?
P60 F62 1.563(3) . ?
P60 F65 1.576(3) . ?
P60 F66 1.577(3) . ?
P60 F63 1.604(3) . ?
P60 F61 1.607(3) . ?
P60 F64 1.608(3) . ?
P70 P70 0.839(4) 3 ?
P70 F71 1.062(5) 3 ?
P70 F73 1.334(6) 3 ?
P70 F74 1.560(5) . ?
P70 F74 1.564(7) 3 ?
P70 F75 1.568(5) . ?
P70 F76 1.577(4) . ?
P70 F72 1.590(5) . ?
P70 F71 1.606(4) . ?
P70 F73 1.613(5) . ?
P70 F72 1.953(6) 3 ?
P70 F75 2.139(6) 3 ?
F71 F76 0.803(7) 3 ?
F71 P70 1.062(5) 3 ?
F71 F73 1.530(8) 3 ?
F71 F74 1.714(8) 3 ?
F72 F74 0.775(10) 3 ?
F72 P70 1.953(6) 3 ?
F73 F75 0.774(8) 3 ?
F73 P70 1.334(6) 3 ?
F73 F71 1.530(8) 3 ?
F74 F72 0.775(10) 3 ?
F74 P70 1.564(7) 3 ?
F74 F71 1.714(8) 3 ?
F75 F73 0.774(8) 3 ?
F75 P70 2.139(6) 3 ?
F76 F71 0.803(7) 3 ?
N81 C82 1.158(6) . ?
C82 C83 1.442(7) . ?
P70X F72X 1.581(6) 3 ?
P70X F72X 1.581(6) . ?
P70X F71X 1.592(5) 3 ?
P70X F71X 1.592(5) . ?
P70X F73X 1.593(6) 3 ?
P70X F73X 1.593(6) . ?
N81X C82X 1.146(7) . ?
C82X C83X 1.446(7) . ?
N91 C92 1.178(5) . ?
C92 C93 1.441(5) . ?
N91X C92X 1.174(5) . ?
C92X C93X 1.440(5) . ?
