#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003732.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_7003732
loop_
_publ_author_name
'Niu, Hao-Tao'
'Yin, Zhenming'
'Su, Dongdong'
'Niu, Dong'
'He, Jiaqi'
'Cheng, Jin-Pei'
_publ_section_title
;
 Imidazolium-based macrocycles as multisignaling chemosensors for
 anions
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3694
_journal_page_last               3700
_journal_paper_doi               10.1039/b719115d
_journal_year                    2008
_chemical_formula_sum            'C30 H28 F12 Fe N4 P2'
_chemical_formula_weight         790.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.504(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.062(3)
_cell_length_b                   16.475(3)
_cell_length_c                   19.940(3)
_cell_measurement_reflns_used    1798
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.41
_cell_volume                     6173.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15905
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0585
_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)+(0.0613P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                2808
_reflns_number_total             5459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719115d.txt
_cod_data_source_block           070309c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6173.0(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.13058(4) 0.41026(4) 0.55799(4) 0.0338(3) Uani 1 1 d . . .
N1 N 0.3192(2) 0.4015(3) 0.6421(3) 0.0454(12) Uani 1 1 d . . .
N2 N 0.3562(2) 0.3043(3) 0.7173(2) 0.0439(12) Uani 1 1 d . . .
N3 N 0.1335(2) 0.2960(3) 0.7285(2) 0.0379(11) Uani 1 1 d . . .
N4 N 0.2243(2) 0.2520(3) 0.8154(2) 0.0393(12) Uani 1 1 d . . .
C1 C 0.2127(3) 0.4916(3) 0.5876(3) 0.0366(14) Uani 1 1 d . . .
C2 C 0.1702(4) 0.5007(3) 0.6309(3) 0.0497(17) Uani 1 1 d . . .
H2 H 0.1860 0.4951 0.6804 0.060 Uiso 1 1 calc R . .
C3 C 0.1002(3) 0.5195(3) 0.5865(4) 0.0544(17) Uani 1 1 d . . .
H3 H 0.0618 0.5285 0.6013 0.065 Uiso 1 1 calc R . .
C4 C 0.0990(3) 0.5223(3) 0.5157(3) 0.0513(16) Uani 1 1 d . . .
H4 H 0.0594 0.5335 0.4753 0.062 Uiso 1 1 calc R . .
C5 C 0.1672(3) 0.5054(3) 0.5160(3) 0.0410(15) Uani 1 1 d . . .
H5 H 0.1807 0.5036 0.4759 0.049 Uiso 1 1 calc R . .
C6 C 0.0948(3) 0.3099(3) 0.5965(3) 0.0344(13) Uani 1 1 d . . .
C7 C 0.1607(3) 0.2941(3) 0.5890(3) 0.0392(14) Uani 1 1 d . . .
H7 H 0.2021 0.2785 0.6256 0.047 Uiso 1 1 calc R . .
C8 C 0.1536(3) 0.3058(3) 0.5169(3) 0.0447(15) Uani 1 1 d . . .
H8 H 0.1895 0.2998 0.4979 0.054 Uiso 1 1 calc R . .
C9 C 0.0835(4) 0.3280(3) 0.4790(3) 0.0511(17) Uani 1 1 d . . .
H9 H 0.0642 0.3389 0.4302 0.061 Uiso 1 1 calc R . .
C10 C 0.0468(3) 0.3310(3) 0.5279(3) 0.0425(15) Uani 1 1 d U . .
H10 H -0.0008 0.3446 0.5169 0.051 Uiso 1 1 calc R . .
C11 C 0.2917(3) 0.4811(4) 0.6105(4) 0.0630(19) Uani 1 1 d . . .
H11A H 0.3057 0.4897 0.5692 0.076 Uiso 1 1 calc R . .
H11B H 0.3143 0.5230 0.6452 0.076 Uiso 1 1 calc R . .
C12 C 0.3310(3) 0.3788(4) 0.7087(3) 0.0464(15) Uani 1 1 d . . .
H12 H 0.3228 0.4103 0.7438 0.056 Uiso 1 1 calc R . .
C13 C 0.3598(3) 0.2779(4) 0.6539(3) 0.0462(16) Uani 1 1 d . . .
H13 H 0.3750 0.2270 0.6450 0.055 Uiso 1 1 calc R . .
C14 C 0.3372(3) 0.3393(4) 0.6066(3) 0.0514(16) Uani 1 1 d . . .
H14 H 0.3345 0.3392 0.5591 0.062 Uiso 1 1 calc R . .
C15 C 0.3718(4) 0.2525(4) 0.7808(3) 0.0594(18) Uani 1 1 d . . .
H15A H 0.4036 0.2091 0.7783 0.071 Uiso 1 1 calc R . .
H15B H 0.3280 0.2279 0.7812 0.071 Uiso 1 1 calc R . .
C16 C 0.4063(3) 0.3005(4) 0.8506(3) 0.0488(16) Uani 1 1 d . . .
C17 C 0.4590(4) 0.3527(4) 0.8514(3) 0.0629(19) Uani 1 1 d . . .
H17 H 0.4689 0.3598 0.8096 0.076 Uiso 1 1 calc R . .
C18 C 0.4985(4) 0.3957(4) 0.9116(4) 0.071(2) Uani 1 1 d . . .
H18 H 0.5337 0.4313 0.9097 0.085 Uiso 1 1 calc R . .
C19 C 0.4858(4) 0.3859(4) 0.9733(4) 0.066(2) Uani 1 1 d . . .
H19 H 0.5122 0.4148 1.0140 0.080 Uiso 1 1 calc R . .
C20 C 0.4320(3) 0.3312(4) 0.9761(3) 0.0499(17) Uani 1 1 d . . .
C21 C 0.4233(4) 0.3198(5) 1.0421(3) 0.069(2) Uani 1 1 d . . .
H21 H 0.4514 0.3491 1.0818 0.082 Uiso 1 1 calc R . .
C22 C 0.3752(4) 0.2676(5) 1.0490(4) 0.074(2) Uani 1 1 d . . .
H22 H 0.3715 0.2587 1.0936 0.089 Uiso 1 1 calc R . .
C23 C 0.3304(4) 0.2263(4) 0.9886(3) 0.0618(19) Uani 1 1 d . . .
H23 H 0.2965 0.1909 0.9939 0.074 Uiso 1 1 calc R . .
C24 C 0.3347(3) 0.2364(4) 0.9218(3) 0.0470(16) Uani 1 1 d . . .
C25 C 0.3898(3) 0.2876(3) 0.9138(3) 0.0421(15) Uani 1 1 d . . .
C26 C 0.2760(3) 0.1935(3) 0.8631(3) 0.0526(17) Uani 1 1 d . . .
H26A H 0.2967 0.1611 0.8349 0.063 Uiso 1 1 calc R . .
H26B H 0.2510 0.1572 0.8846 0.063 Uiso 1 1 calc R . .
C27 C 0.1726(3) 0.2312(3) 0.7548(3) 0.0406(14) Uani 1 1 d . . .
H27 H 0.1653 0.1797 0.7345 0.049 Uiso 1 1 calc R . .
C28 C 0.1605(3) 0.3600(3) 0.7731(3) 0.0434(15) Uani 1 1 d . . .
H28 H 0.1431 0.4129 0.7670 0.052 Uiso 1 1 calc R . .
C29 C 0.2166(3) 0.3324(3) 0.8275(3) 0.0470(16) Uani 1 1 d . . .
H29 H 0.2451 0.3626 0.8664 0.056 Uiso 1 1 calc R . .
C30 C 0.0728(3) 0.2973(4) 0.6600(3) 0.0473(16) Uani 1 1 d . . .
H30A H 0.0405 0.3405 0.6615 0.057 Uiso 1 1 calc R . .
H30B H 0.0472 0.2464 0.6544 0.057 Uiso 1 1 calc R . .
P1 P 1.0000 0.45355(15) 0.2500 0.0492(6) Uani 1 2 d SD . .
P2 P 0.5000 0.42116(16) 0.2500 0.0542(7) Uani 1 2 d SDU . .
P3 P 0.71383(9) 0.44043(9) 0.12600(8) 0.0444(4) Uani 1 1 d D . .
F1 F 1.0733(2) 0.4546(3) 0.2386(3) 0.1181(16) Uani 1 1 d DU A .
F2 F 0.9751(4) 0.3838(5) 0.1933(4) 0.085(2) Uani 0.60 1 d PDU A 1
F3 F 0.9730(5) 0.5199(5) 0.1899(4) 0.108(3) Uani 0.60 1 d PDU A 1
F2' F 0.9573(8) 0.4501(14) 0.1697(5) 0.145(6) Uani 0.40 1 d PDU A 2
F3A F 1.0000 0.5471(6) 0.2500 0.152(9) Uani 0.40 2 d SPDU A 2
F3B F 1.0000 0.3594(6) 0.2500 0.181(11) Uani 0.40 2 d SPDU A 2
F4 F 0.4461(7) 0.3527(7) 0.2076(5) 0.112(4) Uani 0.50 1 d PDU B 1
F5 F 0.4465(5) 0.4859(7) 0.2035(6) 0.107(4) Uani 0.50 1 d PDU B 1
F6 F 0.5303(8) 0.4102(10) 0.1882(7) 0.069(4) Uani 0.50 1 d PDU B 1
F4A F 0.5000 0.3262(6) 0.2500 0.109(5) Uani 0.50 2 d SPDU B 2
F4B F 0.4717(8) 0.5117(6) 0.2357(9) 0.056(5) Uani 0.25 1 d PDU . 2
F5' F 0.4272(5) 0.4139(11) 0.1883(6) 0.146(5) Uani 0.50 1 d PDU B 2
F6' F 0.5484(10) 0.4292(12) 0.2028(9) 0.114(7) Uani 0.50 1 d PU B 2
F7 F 0.64341(18) 0.3921(2) 0.11787(19) 0.0734(11) Uani 1 1 d DU C .
F8 F 0.78526(19) 0.4875(2) 0.1359(2) 0.0803(12) Uani 1 1 d DU C .
F9 F 0.6916(7) 0.5050(7) 0.1724(7) 0.092(4) Uani 0.50 1 d PDU C 1
F10 F 0.6780(10) 0.4931(10) 0.0573(6) 0.118(6) Uani 0.50 1 d PDU C 1
F11 F 0.7380(7) 0.3781(8) 0.0785(6) 0.073(4) Uani 0.50 1 d PDU C 1
F12 F 0.7544(11) 0.3873(10) 0.1935(7) 0.096(6) Uani 0.50 1 d PDU C 1
F9' F 0.7164(7) 0.4780(8) 0.2002(5) 0.091(4) Uani 0.50 1 d PDU C 2
F10' F 0.6685(8) 0.5118(8) 0.0837(8) 0.104(5) Uani 0.50 1 d PDU C 2
F11' F 0.7146(8) 0.3962(9) 0.0570(5) 0.084(5) Uani 0.50 1 d PDU C 2
F12' F 0.7576(9) 0.3671(8) 0.1736(7) 0.071(4) Uani 0.50 1 d PDU C 2
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
C8 Fe1 C5 108.8(2) . . ?
C8 Fe1 C4 133.1(2) . . ?
C5 Fe1 C4 40.1(2) . . ?
C8 Fe1 C7 40.5(2) . . ?
C5 Fe1 C7 137.6(2) . . ?
C4 Fe1 C7 173.6(2) . . ?
C8 Fe1 C2 145.2(3) . . ?
C5 Fe1 C2 67.9(2) . . ?
C4 Fe1 C2 67.7(2) . . ?
C7 Fe1 C2 118.0(2) . . ?
C8 Fe1 C9 40.0(2) . . ?
C5 Fe1 C9 109.3(2) . . ?
C4 Fe1 C9 106.8(2) . . ?
C7 Fe1 C9 67.6(2) . . ?
C2 Fe1 C9 174.2(3) . . ?
C8 Fe1 C1 113.5(2) . . ?
C5 Fe1 C1 40.7(2) . . ?
C4 Fe1 C1 68.1(2) . . ?
C7 Fe1 C1 113.9(2) . . ?
C2 Fe1 C1 40.6(2) . . ?
C9 Fe1 C1 140.1(2) . . ?
C8 Fe1 C3 172.8(3) . . ?
C5 Fe1 C3 67.7(2) . . ?
C4 Fe1 C3 40.3(2) . . ?
C7 Fe1 C3 146.0(3) . . ?
C2 Fe1 C3 40.4(2) . . ?
C9 Fe1 C3 134.2(3) . . ?
C1 Fe1 C3 68.3(2) . . ?
C8 Fe1 C10 67.7(2) . . ?
C5 Fe1 C10 138.6(2) . . ?
C4 Fe1 C10 110.7(2) . . ?
C7 Fe1 C10 67.3(2) . . ?
C2 Fe1 C10 138.7(2) . . ?
C9 Fe1 C10 40.5(2) . . ?
C1 Fe1 C10 178.7(2) . . ?
C3 Fe1 C10 110.5(2) . . ?
C8 Fe1 C6 68.1(2) . . ?
C5 Fe1 C6 176.8(2) . . ?
C4 Fe1 C6 141.8(2) . . ?
C7 Fe1 C6 40.2(2) . . ?
C2 Fe1 C6 114.9(2) . . ?
C9 Fe1 C6 68.0(2) . . ?
C1 Fe1 C6 140.5(2) . . ?
C3 Fe1 C6 115.3(2) . . ?
C10 Fe1 C6 40.29(19) . . ?
C12 N1 C14 108.8(5) . . ?
C12 N1 C11 126.1(5) . . ?
C14 N1 C11 125.1(5) . . ?
C12 N2 C13 108.7(5) . . ?
C12 N2 C15 127.7(5) . . ?
C13 N2 C15 123.3(5) . . ?
C27 N3 C28 108.7(5) . . ?
C27 N3 C30 124.2(5) . . ?
C28 N3 C30 127.0(5) . . ?
C27 N4 C29 108.0(5) . . ?
C27 N4 C26 124.1(5) . . ?
C29 N4 C26 127.7(5) . . ?
C2 C1 C5 106.6(5) . . ?
C2 C1 C11 128.6(5) . . ?
C5 C1 C11 124.3(5) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 Fe1 69.2(3) . . ?
C11 C1 Fe1 132.2(4) . . ?
C3 C2 C1 108.6(5) . . ?
C3 C2 Fe1 70.0(3) . . ?
C1 C2 Fe1 69.9(3) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 126.0 . . ?
C4 C3 C2 107.6(5) . . ?
C4 C3 Fe1 69.6(3) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 126.2 . . ?
C5 C4 C3 108.5(5) . . ?
C5 C4 Fe1 69.8(3) . . ?
C3 C4 Fe1 70.2(3) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.7(5) . . ?
C4 C5 Fe1 70.1(3) . . ?
C1 C5 Fe1 70.1(3) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 106.9(5) . . ?
C7 C6 C30 129.2(5) . . ?
C10 C6 C30 123.4(5) . . ?
C7 C6 Fe1 69.2(3) . . ?
C10 C6 Fe1 69.5(3) . . ?
C30 C6 Fe1 132.3(4) . . ?
C6 C7 C8 108.7(5) . . ?
C6 C7 Fe1 70.6(3) . . ?
C8 C7 Fe1 69.4(3) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 Fe1 70.5(3) . . ?
C7 C8 Fe1 70.1(3) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.1 . . ?
C8 C9 C10 107.8(5) . . ?
C8 C9 Fe1 69.4(3) . . ?
C10 C9 Fe1 69.9(3) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C6 C10 C9 108.4(5) . . ?
C6 C10 Fe1 70.2(3) . . ?
C9 C10 Fe1 69.6(3) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 125.9 . . ?
N1 C11 C1 115.5(5) . . ?
N1 C11 H11A 108.4 . . ?
C1 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
C1 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 N1 108.7(5) . . ?
N2 C12 H12 125.6 . . ?
N1 C12 H12 125.6 . . ?
C14 C13 N2 107.1(5) . . ?
C14 C13 H13 126.4 . . ?
N2 C13 H13 126.4 . . ?
C13 C14 N1 106.7(5) . . ?
C13 C14 H14 126.7 . . ?
N1 C14 H14 126.7 . . ?
N2 C15 C16 111.9(5) . . ?
N2 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C25 120.3(6) . . ?
C17 C16 C15 115.9(5) . . ?
C25 C16 C15 123.5(6) . . ?
C16 C17 C18 122.8(6) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 117.9(6) . . ?
C21 C20 C25 121.3(7) . . ?
C19 C20 C25 120.8(6) . . ?
C22 C21 C20 121.0(7) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 122.2(7) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 C26 113.3(6) . . ?
C25 C24 C26 127.4(5) . . ?
C16 C25 C20 116.3(6) . . ?
C16 C25 C24 127.4(6) . . ?
C20 C25 C24 116.3(5) . . ?
N4 C26 C24 111.8(4) . . ?
N4 C26 H26A 109.2 . . ?
C24 C26 H26A 109.2 . . ?
N4 C26 H26B 109.2 . . ?
C24 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N3 C27 N4 108.6(5) . . ?
N3 C27 H27 125.7 . . ?
N4 C27 H27 125.7 . . ?
C29 C28 N3 107.1(5) . . ?
C29 C28 H28 126.4 . . ?
N3 C28 H28 126.4 . . ?
C28 C29 N4 107.6(5) . . ?
C28 C29 H29 126.2 . . ?
N4 C29 H29 126.2 . . ?
N3 C30 C6 113.1(4) . . ?
N3 C30 H30A 109.0 . . ?
C6 C30 H30A 109.0 . . ?
N3 C30 H30B 109.0 . . ?
C6 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
F2' P1 F2' 175.8(17) 2_755 . ?
F2' P1 F3A 92.1(9) 2_755 . ?
F2' P1 F3A 92.1(9) . . ?
F2' P1 F3B 87.9(9) 2_755 . ?
F2' P1 F3B 87.9(9) . . ?
F3A P1 F3B 180.000(3) . . ?
F2' P1 F1 93.4(7) 2_755 2_755 ?
F2' P1 F1 86.6(7) . 2_755 ?
F3A P1 F1 89.4(2) . 2_755 ?
F3B P1 F1 90.6(2) . 2_755 ?
F2' P1 F1 86.6(7) 2_755 . ?
F2' P1 F1 93.4(7) . . ?
F3A P1 F1 89.4(2) . . ?
F3B P1 F1 90.6(2) . . ?
F1 P1 F1 178.7(4) 2_755 . ?
F2' P1 F2 130.4(11) 2_755 . ?
F2' P1 F2 45.4(7) . . ?
F3A P1 F2 137.2(3) . . ?
F3B P1 F2 42.8(3) . . ?
F1 P1 F2 92.0(4) 2_755 . ?
F1 P1 F2 88.9(3) . . ?
F2' P1 F2 45.4(7) 2_755 2_755 ?
F2' P1 F2 130.4(11) . 2_755 ?
F3A P1 F2 137.2(3) . 2_755 ?
F3B P1 F2 42.8(3) . 2_755 ?
F1 P1 F2 88.9(3) 2_755 2_755 ?
F1 P1 F2 92.0(4) . 2_755 ?
F2 P1 F2 85.6(6) . 2_755 ?
F2' P1 F3 46.4(7) 2_755 2_755 ?
F2' P1 F3 137.8(11) . 2_755 ?
F3A P1 F3 46.0(4) . 2_755 ?
F3B P1 F3 134.0(4) . 2_755 ?
F1 P1 F3 88.4(4) 2_755 2_755 ?
F1 P1 F3 90.7(4) . 2_755 ?
F2 P1 F3 176.8(6) . 2_755 ?
F2 P1 F3 91.2(4) 2_755 2_755 ?
F2' P1 F3 137.8(11) 2_755 . ?
F2' P1 F3 46.4(7) . . ?
F3A P1 F3 46.0(4) . . ?
F3B P1 F3 134.0(4) . . ?
F1 P1 F3 90.7(4) 2_755 . ?
F1 P1 F3 88.4(4) . . ?
F2 P1 F3 91.2(4) . . ?
F2 P1 F3 176.8(6) 2_755 . ?
F3 P1 F3 91.9(8) 2_755 . ?
F5' P2 F5' 171.2(13) . 2_655 ?
F5' P2 F6 95.6(8) . 2_655 ?
F5' P2 F6 83.3(8) 2_655 2_655 ?
F5' P2 F6 83.3(8) . . ?
F5' P2 F6 95.6(8) 2_655 . ?
F6 P2 F6 166.7(12) 2_655 . ?
F5' P2 F4A 85.6(7) . . ?
F5' P2 F4A 85.6(7) 2_655 . ?
F6 P2 F4A 83.4(6) 2_655 . ?
F6 P2 F4A 83.4(6) . . ?
F5' P2 F5 47.3(6) . . ?
F5' P2 F5 141.5(10) 2_655 . ?
F6 P2 F5 99.8(7) 2_655 . ?
F6 P2 F5 89.3(8) . . ?
F4A P2 F5 132.9(5) . . ?
F5' P2 F5 141.5(10) . 2_655 ?
F5' P2 F5 47.3(6) 2_655 2_655 ?
F6 P2 F5 89.3(8) 2_655 2_655 ?
F6 P2 F5 99.8(7) . 2_655 ?
F4A P2 F5 132.9(5) . 2_655 ?
F5 P2 F5 94.2(10) . 2_655 ?
F5' P2 F6' 97.9(9) . . ?
F5' P2 F6' 82.8(9) 2_655 . ?
F6 P2 F6' 166.1(12) 2_655 . ?
F6 P2 F6' 17.9(10) . . ?
F4A P2 F6' 94.8(7) . . ?
F5 P2 F6' 91.6(9) . . ?
F5 P2 F6' 81.9(8) 2_655 . ?
F5' P2 F6' 82.8(9) . 2_655 ?
F5' P2 F6' 97.9(9) 2_655 2_655 ?
F6 P2 F6' 17.9(10) 2_655 2_655 ?
F6 P2 F6' 166.1(12) . 2_655 ?
F4A P2 F6' 94.8(7) . 2_655 ?
F5 P2 F6' 81.9(8) . 2_655 ?
F5 P2 F6' 91.6(9) 2_655 2_655 ?
F6' P2 F6' 170.4(15) . 2_655 ?
F5' P2 F4 41.0(6) . . ?
F5' P2 F4 130.2(11) 2_655 . ?
F6 P2 F4 87.5(7) 2_655 . ?
F6 P2 F4 83.0(7) . . ?
F4A P2 F4 44.6(6) . . ?
F5 P2 F4 88.3(6) . . ?
F5 P2 F4 176.2(7) 2_655 . ?
F6' P2 F4 100.9(7) . . ?
F6' P2 F4 86.0(9) 2_655 . ?
F5' P2 F4 130.2(11) . 2_655 ?
F5' P2 F4 41.0(6) 2_655 2_655 ?
F6 P2 F4 83.0(7) 2_655 2_655 ?
F6 P2 F4 87.5(7) . 2_655 ?
F4A P2 F4 44.6(6) . 2_655 ?
F5 P2 F4 176.2(7) . 2_655 ?
F5 P2 F4 88.3(6) 2_655 2_655 ?
F6' P2 F4 86.0(9) . 2_655 ?
F6' P2 F4 100.9(7) 2_655 2_655 ?
F4 P2 F4 89.3(11) . 2_655 ?
F5' P2 F4B 113.2(9) . 2_655 ?
F5' P2 F4B 75.6(7) 2_655 2_655 ?
F6 P2 F4B 100.4(9) 2_655 2_655 ?
F6 P2 F4B 92.1(9) . 2_655 ?
F4A P2 F4B 160.1(6) . 2_655 ?
F5 P2 F4B 66.1(8) . 2_655 ?
F5 P2 F4B 29.0(6) 2_655 2_655 ?
F6' P2 F4B 76.8(10) . 2_655 ?
F6' P2 F4B 94.1(11) 2_655 2_655 ?
F4 P2 F4B 154.1(8) . 2_655 ?
F4 P2 F4B 116.0(7) 2_655 2_655 ?
F10' P3 F11' 93.4(8) . . ?
F10' P3 F10 25.6(8) . . ?
F11' P3 F10 68.4(7) . . ?
F10' P3 F12 157.1(9) . . ?
F11' P3 F12 109.4(8) . . ?
F10 P3 F12 176.2(10) . . ?
F10' P3 F9 64.7(7) . . ?
F11' P3 F9 157.8(7) . . ?
F10 P3 F9 90.1(7) . . ?
F12 P3 F9 92.4(8) . . ?
F10' P3 F7 89.6(7) . . ?
F11' P3 F7 87.7(6) . . ?
F10 P3 F7 94.0(8) . . ?
F12 P3 F7 89.0(8) . . ?
F9 P3 F7 88.5(5) . . ?
F10' P3 F8 91.7(7) . . ?
F11' P3 F8 92.9(6) . . ?
F10 P3 F8 87.5(8) . . ?
F12 P3 F8 89.5(8) . . ?
F9 P3 F8 91.5(5) . . ?
F7 P3 F8 178.6(2) . . ?
F10' P3 F11 114.3(8) . . ?
F11' P3 F11 21.7(8) . . ?
F10 P3 F11 88.7(7) . . ?
F12 P3 F11 88.7(8) . . ?
F9 P3 F11 177.7(8) . . ?
F7 P3 F11 93.6(6) . . ?
F8 P3 F11 86.5(6) . . ?
F10' P3 F9' 91.9(7) . . ?
F11' P3 F9' 174.6(7) . . ?
F10 P3 F9' 117.0(7) . . ?
F12 P3 F9' 65.2(7) . . ?
F9 P3 F9' 27.4(6) . . ?
F7 P3 F9' 91.6(5) . . ?
F8 P3 F9' 87.8(5) . . ?
F11 P3 F9' 153.3(7) . . ?
F10' P3 F12' 175.9(9) . . ?
F11' P3 F12' 89.8(8) . . ?
F10 P3 F12' 158.0(8) . . ?
F12 P3 F12' 19.6(10) . . ?
F9 P3 F12' 111.9(7) . . ?
F7 P3 F12' 88.0(7) . . ?
F8 P3 F12' 90.7(7) . . ?
F11 P3 F12' 69.2(7) . . ?
F9' P3 F12' 84.8(7) . . ?
F4B F4B P2 70.1(5) 2_655 . ?
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 C8 2.028(5) . ?
Fe1 C5 2.033(5) . ?
Fe1 C4 2.036(6) . ?
Fe1 C7 2.037(5) . ?
Fe1 C2 2.038(5) . ?
Fe1 C9 2.042(5) . ?
Fe1 C1 2.043(5) . ?
Fe1 C3 2.044(6) . ?
Fe1 C10 2.045(5) . ?
Fe1 C6 2.055(5) . ?
N1 C12 1.320(6) . ?
N1 C14 1.364(7) . ?
N1 C11 1.475(7) . ?
N2 C12 1.315(6) . ?
N2 C13 1.363(6) . ?
N2 C15 1.467(7) . ?
N3 C27 1.320(6) . ?
N3 C28 1.363(6) . ?
N3 C30 1.478(6) . ?
N4 C27 1.331(6) . ?
N4 C29 1.366(6) . ?
N4 C26 1.488(6) . ?
C1 C2 1.417(7) . ?
C1 C5 1.418(7) . ?
C1 C11 1.498(7) . ?
C2 C3 1.409(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.405(7) . ?
C6 C10 1.412(7) . ?
C6 C30 1.495(7) . ?
C7 C8 1.407(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C13 C14 1.349(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.539(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.359(8) . ?
C16 C25 1.427(8) . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.421(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(8) . ?
C20 C25 1.427(7) . ?
C21 C22 1.334(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.442(8) . ?
C24 C26 1.513(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C28 C29 1.339(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
P1 F2' 1.529(9) 2_755 ?
P1 F2' 1.529(9) . ?
P1 F3A 1.541(10) . ?
P1 F3B 1.551(10) . ?
P1 F1 1.564(4) 2_755 ?
P1 F1 1.564(4) . ?
P1 F2 1.567(5) . ?
P1 F2 1.567(5) 2_755 ?
P1 F3 1.571(6) 2_755 ?
P1 F3 1.571(6) . ?
P2 F5' 1.550(8) . ?
P2 F5' 1.550(8) 2_655 ?
P2 F6 1.564(9) 2_655 ?
P2 F6 1.564(9) . ?
P2 F4A 1.564(9) . ?
P2 F5 1.567(7) . ?
P2 F5 1.567(7) 2_655 ?
P2 F6' 1.577(15) . ?
P2 F6' 1.577(15) 2_655 ?
P2 F4 1.586(7) . ?
P2 F4 1.586(7) 2_655 ?
P2 F4B 1.587(9) 2_655 ?
P3 F10' 1.543(9) . ?
P3 F11' 1.561(8) . ?
P3 F10 1.568(8) . ?
P3 F12 1.572(9) . ?
P3 F9 1.573(8) . ?
P3 F7 1.580(4) . ?
P3 F8 1.580(3) . ?
P3 F11 1.584(8) . ?
P3 F9' 1.589(8) . ?
P3 F12' 1.596(8) . ?
F4B F4B 1.08(3) 2_655 ?
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
C8 Fe1 C1 C2 -150.3(4) . . . . ?
C5 Fe1 C1 C2 117.9(5) . . . . ?
C4 Fe1 C1 C2 80.8(4) . . . . ?
C7 Fe1 C1 C2 -105.8(4) . . . . ?
C9 Fe1 C1 C2 171.1(4) . . . . ?
C3 Fe1 C1 C2 37.3(3) . . . . ?
C10 Fe1 C1 C2 58(10) . . . . ?
C6 Fe1 C1 C2 -66.7(5) . . . . ?
C8 Fe1 C1 C5 91.9(4) . . . . ?
C4 Fe1 C1 C5 -37.1(3) . . . . ?
C7 Fe1 C1 C5 136.3(3) . . . . ?
C2 Fe1 C1 C5 -117.9(5) . . . . ?
C9 Fe1 C1 C5 53.2(5) . . . . ?
C3 Fe1 C1 C5 -80.6(4) . . . . ?
C10 Fe1 C1 C5 -60(10) . . . . ?
C6 Fe1 C1 C5 175.4(3) . . . . ?
C8 Fe1 C1 C11 -26.2(6) . . . . ?
C5 Fe1 C1 C11 -118.1(7) . . . . ?
C4 Fe1 C1 C11 -155.2(7) . . . . ?
C7 Fe1 C1 C11 18.2(6) . . . . ?
C2 Fe1 C1 C11 124.0(7) . . . . ?
C9 Fe1 C1 C11 -64.8(7) . . . . ?
C3 Fe1 C1 C11 161.3(7) . . . . ?
C10 Fe1 C1 C11 -178(100) . . . . ?
C6 Fe1 C1 C11 57.3(7) . . . . ?
C5 C1 C2 C3 0.1(6) . . . . ?
C11 C1 C2 C3 172.2(5) . . . . ?
Fe1 C1 C2 C3 -59.5(4) . . . . ?
C5 C1 C2 Fe1 59.6(3) . . . . ?
C11 C1 C2 Fe1 -128.3(6) . . . . ?
C8 Fe1 C2 C3 172.5(4) . . . . ?
C5 Fe1 C2 C3 81.2(4) . . . . ?
C4 Fe1 C2 C3 37.8(3) . . . . ?
C7 Fe1 C2 C3 -145.5(4) . . . . ?
C9 Fe1 C2 C3 20(3) . . . . ?
C1 Fe1 C2 C3 119.7(5) . . . . ?
C10 Fe1 C2 C3 -58.6(5) . . . . ?
C6 Fe1 C2 C3 -100.5(4) . . . . ?
C8 Fe1 C2 C1 52.8(5) . . . . ?
C5 Fe1 C2 C1 -38.5(3) . . . . ?
C4 Fe1 C2 C1 -81.9(4) . . . . ?
C7 Fe1 C2 C1 94.9(4) . . . . ?
C9 Fe1 C2 C1 -100(3) . . . . ?
C3 Fe1 C2 C1 -119.7(5) . . . . ?
C10 Fe1 C2 C1 -178.3(3) . . . . ?
C6 Fe1 C2 C1 139.8(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
Fe1 C2 C3 C4 -59.5(4) . . . . ?
C1 C2 C3 Fe1 59.4(4) . . . . ?
C8 Fe1 C3 C4 -25(2) . . . . ?
C5 Fe1 C3 C4 37.2(3) . . . . ?
C7 Fe1 C3 C4 -177.7(4) . . . . ?
C2 Fe1 C3 C4 118.8(5) . . . . ?
C9 Fe1 C3 C4 -58.5(5) . . . . ?
C1 Fe1 C3 C4 81.3(4) . . . . ?
C10 Fe1 C3 C4 -98.2(4) . . . . ?
C6 Fe1 C3 C4 -141.8(4) . . . . ?
C8 Fe1 C3 C2 -143.6(18) . . . . ?
C5 Fe1 C3 C2 -81.6(4) . . . . ?
C4 Fe1 C3 C2 -118.8(5) . . . . ?
C7 Fe1 C3 C2 63.5(5) . . . . ?
C9 Fe1 C3 C2 -177.3(4) . . . . ?
C1 Fe1 C3 C2 -37.5(3) . . . . ?
C10 Fe1 C3 C2 143.0(3) . . . . ?
C6 Fe1 C3 C2 99.4(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
Fe1 C3 C4 C5 -59.5(4) . . . . ?
C2 C3 C4 Fe1 59.5(4) . . . . ?
C8 Fe1 C4 C5 -64.6(5) . . . . ?
C7 Fe1 C4 C5 -72(2) . . . . ?
C2 Fe1 C4 C5 81.7(4) . . . . ?
C9 Fe1 C4 C5 -100.2(4) . . . . ?
C1 Fe1 C4 C5 37.7(3) . . . . ?
C3 Fe1 C4 C5 119.5(5) . . . . ?
C10 Fe1 C4 C5 -142.9(3) . . . . ?
C6 Fe1 C4 C5 -175.9(3) . . . . ?
C8 Fe1 C4 C3 175.9(4) . . . . ?
C5 Fe1 C4 C3 -119.5(5) . . . . ?
C7 Fe1 C4 C3 168(2) . . . . ?
C2 Fe1 C4 C3 -37.8(3) . . . . ?
C9 Fe1 C4 C3 140.3(4) . . . . ?
C1 Fe1 C4 C3 -81.8(4) . . . . ?
C10 Fe1 C4 C3 97.6(4) . . . . ?
C6 Fe1 C4 C3 64.6(5) . . . . ?
C3 C4 C5 C1 0.1(6) . . . . ?
Fe1 C4 C5 C1 -59.6(4) . . . . ?
C3 C4 C5 Fe1 59.7(4) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C11 C1 C5 C4 -172.7(5) . . . . ?
Fe1 C1 C5 C4 59.7(4) . . . . ?
C2 C1 C5 Fe1 -59.8(4) . . . . ?
C11 C1 C5 Fe1 127.7(5) . . . . ?
C8 Fe1 C5 C4 135.9(4) . . . . ?
C7 Fe1 C5 C4 170.9(4) . . . . ?
C2 Fe1 C5 C4 -81.2(4) . . . . ?
C9 Fe1 C5 C4 93.4(4) . . . . ?
C1 Fe1 C5 C4 -119.6(5) . . . . ?
C3 Fe1 C5 C4 -37.4(4) . . . . ?
C10 Fe1 C5 C4 58.7(5) . . . . ?
C6 Fe1 C5 C4 127(4) . . . . ?
C8 Fe1 C5 C1 -104.5(3) . . . . ?
C4 Fe1 C5 C1 119.6(5) . . . . ?
C7 Fe1 C5 C1 -69.5(4) . . . . ?
C2 Fe1 C5 C1 38.4(3) . . . . ?
C9 Fe1 C5 C1 -147.0(3) . . . . ?
C3 Fe1 C5 C1 82.2(4) . . . . ?
C10 Fe1 C5 C1 178.3(4) . . . . ?
C6 Fe1 C5 C1 -114(4) . . . . ?
C8 Fe1 C6 C7 37.5(3) . . . . ?
C5 Fe1 C6 C7 47(4) . . . . ?
C4 Fe1 C6 C7 170.3(4) . . . . ?
C2 Fe1 C6 C7 -104.6(4) . . . . ?
C9 Fe1 C6 C7 80.8(3) . . . . ?
C1 Fe1 C6 C7 -63.4(4) . . . . ?
C3 Fe1 C6 C7 -149.4(3) . . . . ?
C10 Fe1 C6 C7 118.3(4) . . . . ?
C8 Fe1 C6 C10 -80.8(3) . . . . ?
C5 Fe1 C6 C10 -72(4) . . . . ?
C4 Fe1 C6 C10 52.0(5) . . . . ?
C7 Fe1 C6 C10 -118.3(4) . . . . ?
C2 Fe1 C6 C10 137.1(4) . . . . ?
C9 Fe1 C6 C10 -37.5(3) . . . . ?
C1 Fe1 C6 C10 178.3(4) . . . . ?
C3 Fe1 C6 C10 92.3(4) . . . . ?
C8 Fe1 C6 C30 162.2(6) . . . . ?
C5 Fe1 C6 C30 171(4) . . . . ?
C4 Fe1 C6 C30 -65.0(6) . . . . ?
C7 Fe1 C6 C30 124.7(6) . . . . ?
C2 Fe1 C6 C30 20.1(6) . . . . ?
C9 Fe1 C6 C30 -154.5(6) . . . . ?
C1 Fe1 C6 C30 61.4(6) . . . . ?
C3 Fe1 C6 C30 -24.7(6) . . . . ?
C10 Fe1 C6 C30 -117.0(6) . . . . ?
C10 C6 C7 C8 0.4(6) . . . . ?
C30 C6 C7 C8 172.5(5) . . . . ?
Fe1 C6 C7 C8 -59.1(4) . . . . ?
C10 C6 C7 Fe1 59.5(4) . . . . ?
C30 C6 C7 Fe1 -128.3(6) . . . . ?
C8 Fe1 C7 C6 -119.7(5) . . . . ?
C5 Fe1 C7 C6 -176.6(3) . . . . ?
C4 Fe1 C7 C6 -111(2) . . . . ?
C2 Fe1 C7 C6 96.3(4) . . . . ?
C9 Fe1 C7 C6 -82.1(3) . . . . ?
C1 Fe1 C7 C6 141.5(3) . . . . ?
C3 Fe1 C7 C6 55.3(5) . . . . ?
C10 Fe1 C7 C6 -38.1(3) . . . . ?
C5 Fe1 C7 C8 -56.9(5) . . . . ?
C4 Fe1 C7 C8 8(2) . . . . ?
C2 Fe1 C7 C8 -144.0(4) . . . . ?
C9 Fe1 C7 C8 37.6(3) . . . . ?
C1 Fe1 C7 C8 -98.8(4) . . . . ?
C3 Fe1 C7 C8 175.0(4) . . . . ?
C10 Fe1 C7 C8 81.6(4) . . . . ?
C6 Fe1 C7 C8 119.7(5) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
Fe1 C7 C8 C9 -60.5(4) . . . . ?
C6 C7 C8 Fe1 59.9(4) . . . . ?
C5 Fe1 C8 C9 -97.9(4) . . . . ?
C4 Fe1 C8 C9 -60.1(5) . . . . ?
C7 Fe1 C8 C9 118.7(5) . . . . ?
C2 Fe1 C8 C9 -175.9(4) . . . . ?
C1 Fe1 C8 C9 -141.5(4) . . . . ?
C3 Fe1 C8 C9 -38(2) . . . . ?
C10 Fe1 C8 C9 37.9(3) . . . . ?
C6 Fe1 C8 C9 81.5(4) . . . . ?
C5 Fe1 C8 C7 143.4(3) . . . . ?
C4 Fe1 C8 C7 -178.7(3) . . . . ?
C2 Fe1 C8 C7 65.4(5) . . . . ?
C9 Fe1 C8 C7 -118.7(5) . . . . ?
C1 Fe1 C8 C7 99.9(4) . . . . ?
C3 Fe1 C8 C7 -157.0(18) . . . . ?
C10 Fe1 C8 C7 -80.8(3) . . . . ?
C6 Fe1 C8 C7 -37.1(3) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
Fe1 C8 C9 C10 -59.6(4) . . . . ?
C7 C8 C9 Fe1 60.3(4) . . . . ?
C5 Fe1 C9 C8 96.5(4) . . . . ?
C4 Fe1 C9 C8 138.6(4) . . . . ?
C7 Fe1 C9 C8 -38.1(3) . . . . ?
C2 Fe1 C9 C8 156(2) . . . . ?
C1 Fe1 C9 C8 62.9(5) . . . . ?
C3 Fe1 C9 C8 173.8(4) . . . . ?
C10 Fe1 C9 C8 -119.0(5) . . . . ?
C6 Fe1 C9 C8 -81.6(4) . . . . ?
C8 Fe1 C9 C10 119.0(5) . . . . ?
C5 Fe1 C9 C10 -144.5(3) . . . . ?
C4 Fe1 C9 C10 -102.4(4) . . . . ?
C7 Fe1 C9 C10 80.9(3) . . . . ?
C2 Fe1 C9 C10 -85(3) . . . . ?
C1 Fe1 C9 C10 -178.1(3) . . . . ?
C3 Fe1 C9 C10 -67.2(5) . . . . ?
C6 Fe1 C9 C10 37.4(3) . . . . ?
C7 C6 C10 C9 0.0(6) . . . . ?
C30 C6 C10 C9 -172.7(5) . . . . ?
Fe1 C6 C10 C9 59.4(4) . . . . ?
C7 C6 C10 Fe1 -59.4(4) . . . . ?
C30 C6 C10 Fe1 127.9(5) . . . . ?
C8 C9 C10 C6 -0.4(6) . . . . ?
Fe1 C9 C10 C6 -59.7(4) . . . . ?
C8 C9 C10 Fe1 59.3(4) . . . . ?
C8 Fe1 C10 C6 82.0(3) . . . . ?
C5 Fe1 C10 C6 175.4(3) . . . . ?
C4 Fe1 C10 C6 -148.6(3) . . . . ?
C7 Fe1 C10 C6 38.0(3) . . . . ?
C2 Fe1 C10 C6 -69.3(5) . . . . ?
C9 Fe1 C10 C6 119.4(5) . . . . ?
C1 Fe1 C10 C6 -126(10) . . . . ?
C3 Fe1 C10 C6 -105.5(4) . . . . ?
C8 Fe1 C10 C9 -37.5(3) . . . . ?
C5 Fe1 C10 C9 56.0(5) . . . . ?
C4 Fe1 C10 C9 92.0(4) . . . . ?
C7 Fe1 C10 C9 -81.5(4) . . . . ?
C2 Fe1 C10 C9 171.3(4) . . . . ?
C1 Fe1 C10 C9 115(10) . . . . ?
C3 Fe1 C10 C9 135.1(4) . . . . ?
C6 Fe1 C10 C9 -119.4(5) . . . . ?
C12 N1 C11 C1 -80.7(7) . . . . ?
C14 N1 C11 C1 99.8(7) . . . . ?
C2 C1 C11 N1 71.8(8) . . . . ?
C5 C1 C11 N1 -117.3(6) . . . . ?
Fe1 C1 C11 N1 -25.0(9) . . . . ?
C13 N2 C12 N1 -0.9(7) . . . . ?
C15 N2 C12 N1 -175.0(5) . . . . ?
C14 N1 C12 N2 0.3(7) . . . . ?
C11 N1 C12 N2 -179.3(5) . . . . ?
C12 N2 C13 C14 1.1(7) . . . . ?
C15 N2 C13 C14 175.6(5) . . . . ?
N2 C13 C14 N1 -0.9(7) . . . . ?
C12 N1 C14 C13 0.4(7) . . . . ?
C11 N1 C14 C13 180.0(5) . . . . ?
C12 N2 C15 C16 -40.4(8) . . . . ?
C13 N2 C15 C16 146.3(5) . . . . ?
N2 C15 C16 C17 -44.7(8) . . . . ?
N2 C15 C16 C25 140.5(5) . . . . ?
C25 C16 C17 C18 -0.3(10) . . . . ?
C15 C16 C17 C18 -175.3(6) . . . . ?
C16 C17 C18 C19 0.8(11) . . . . ?
C17 C18 C19 C20 0.1(10) . . . . ?
C18 C19 C20 C21 176.7(6) . . . . ?
C18 C19 C20 C25 -1.4(9) . . . . ?
C19 C20 C21 C22 -178.0(7) . . . . ?
C25 C20 C21 C22 0.1(10) . . . . ?
C20 C21 C22 C23 -3.1(11) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C22 C23 C24 C25 3.6(9) . . . . ?
C22 C23 C24 C26 -173.4(6) . . . . ?
C17 C16 C25 C20 -0.9(8) . . . . ?
C15 C16 C25 C20 173.6(5) . . . . ?
C17 C16 C25 C24 178.2(6) . . . . ?
C15 C16 C25 C24 -7.2(9) . . . . ?
C21 C20 C25 C16 -176.3(5) . . . . ?
C19 C20 C25 C16 1.8(8) . . . . ?
C21 C20 C25 C24 4.5(8) . . . . ?
C19 C20 C25 C24 -177.5(5) . . . . ?
C23 C24 C25 C16 174.7(5) . . . . ?
C26 C24 C25 C16 -8.8(9) . . . . ?
C23 C24 C25 C20 -6.2(8) . . . . ?
C26 C24 C25 C20 170.3(5) . . . . ?
C27 N4 C26 C24 171.7(5) . . . . ?
C29 N4 C26 C24 -14.7(8) . . . . ?
C23 C24 C26 N4 109.5(6) . . . . ?
C25 C24 C26 N4 -67.2(7) . . . . ?
C28 N3 C27 N4 -0.1(6) . . . . ?
C30 N3 C27 N4 177.3(4) . . . . ?
C29 N4 C27 N3 0.6(6) . . . . ?
C26 N4 C27 N3 175.4(5) . . . . ?
C27 N3 C28 C29 -0.5(6) . . . . ?
C30 N3 C28 C29 -177.8(5) . . . . ?
N3 C28 C29 N4 0.9(6) . . . . ?
C27 N4 C29 C28 -0.9(6) . . . . ?
C26 N4 C29 C28 -175.4(5) . . . . ?
C27 N3 C30 C6 -83.7(6) . . . . ?
C28 N3 C30 C6 93.2(6) . . . . ?
C7 C6 C30 N3 23.4(8) . . . . ?
C10 C6 C30 N3 -165.6(5) . . . . ?
Fe1 C6 C30 N3 -73.8(6) . . . . ?
F5' P2 F4B F4B -161(2) . . . 2_655 ?
F5' P2 F4B F4B 20(2) 2_655 . . 2_655 ?
F6 P2 F4B F4B 104(2) 2_655 . . 2_655 ?
F6 P2 F4B F4B -81(2) . . . 2_655 ?
F4A P2 F4B F4B 180.002(7) . . . 2_655 ?
F5 P2 F4B F4B -150(4) . . . 2_655 ?
F5 P2 F4B F4B 15.6(18) 2_655 . . 2_655 ?
F6' P2 F4B F4B -64(2) . . . 2_655 ?
F6' P2 F4B F4B 113(2) 2_655 . . 2_655 ?
F4 P2 F4B F4B -167.9(16) . . . 2_655 ?
F4 P2 F4B F4B 26(3) 2_655 . . 2_655 ?
