#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:28:48 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128165.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_7128165
loop_
_publ_author_name
'Siddique, Rashid G.'
'Arachchige, Kasun S. A.'
'Al-Fayaad, Hydar A'
'Brock, Aidan J.'
'Micallef, Aaron S.'
'Luis, Ena T.'
'Thoburn, John D.'
'McMurtrie, John C.'
'Clegg, Jack K.'
_publ_section_title
;
 The kinetics and mechanism of interconversion within a system of
 [Fe₂L₃]⁴⁺ helicates and
 [Fe₄L₆]⁸⁺ cages.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4918
_journal_page_last               4921
_journal_paper_doi               10.1039/d1cc01583d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C156 H126 Fe4 N24, 8(F6 P), 9(C4 H8 O), 13.5(C2 H3 N)'
_chemical_formula_sum            'C219 H238.5 F48 Fe4 N37.5 O9 P8'
_chemical_formula_weight         4923.1401
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   21.2196(8)
_cell_length_b                   21.2196(8)
_cell_length_c                   30.9753(11)
_cell_measurement_reflns_used    20489
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      29.5260
_cell_measurement_theta_min      2.3220
_cell_volume                     12078.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  85.00   0.50  120.00    --    8.20  43.00  85.00  192
  2  ω     -2.00  46.00   0.50  120.00    --    8.20 -99.00 120.00   96
  3  ω     24.00  53.00   0.50  120.00    --    8.20-112.00 159.61   58
  4  ω     -2.00  34.00   0.50  120.00    --    8.20 -99.00  30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374532000
_diffrn_orient_matrix_UB_12      0.0206089000
_diffrn_orient_matrix_UB_13      0.0054225000
_diffrn_orient_matrix_UB_21      -0.0093791000
_diffrn_orient_matrix_UB_22      0.0040065000
_diffrn_orient_matrix_UB_23      0.0213845000
_diffrn_orient_matrix_UB_31      -0.0003196000
_diffrn_orient_matrix_UB_32      -0.0323936000
_diffrn_orient_matrix_UB_33      0.0060716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            85859
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.216
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             4210
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         19903
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3195
_refine_ls_wR_factor_ref         0.3394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11901
_reflns_number_total             19903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01583d2.cif
_cod_data_source_block           fe4l'6
_cod_depositor_comments
'Adding full bibliography for 7128164--7128169.cif.'
_cod_original_cell_volume        12078.7(10)
_cod_original_formula_sum        'C219 H238.50 F48 Fe4 N37.50 O9 P8'
_cod_database_code               7128165
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C240 H200 N12 Fe4 P8 F48'
_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_max   0.978
_shelx_estimated_absorpt_t_min   0.946
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-F13
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F12) \\sim
Ueq, Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.005
Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O2) = Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60) = Uanis(O1) =
Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56)
4. Rigid body (RIGU) restrains
 C61, C62, N9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F14, F13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C53(0.75) H53A(0.75) H53B(0.75) C54(0.75) H54A(0.75) H54B(0.75)
 C55(0.75) H55A(0.75) H55B(0.75) C56(0.75) H56A(0.75) H56B(0.75) O1(0.75)
 O2(0.75) C57(0.75) H57A(0.75) H57B(0.75) C58(0.75) H58A(0.75) H58B(0.75)
 C59(0.75) H59A(0.75) H59B(0.75) C60(0.75) H60A(0.75) H60B(0.75) N9(0.5)
 C62(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
6.a Free rotating group:
 O2(C57,C58,C59,C60)
6.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,
 H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
6.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C36(H36), C39(H39), C21(H21), C44(H44), C26(H26), C10(H10),
 C45(H45), C30(H30), C23(H23), C29(H29), C27(H27), C38(H38), C49(H49), C28(H28),
  C52(H52), C3(H3), C50(H50), C42(H42), C34(H34), C15(H15), C25(H25), C2(H2),
 C4(H4), C41(H41), C51(H51), C16(H16), C33(H33), C1(H1), C24(H24), C19(H19),
 C18(H18), C13(H13), C8(H8), C7(H7), C12(H12)
6.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.639
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-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
Fe2 Fe 0.69447(4) -0.01209(4) 0.17773(2) 0.0435(2) Uani 1 1 d . . . . .
Fe1 Fe 0.666667 0.333333 0.52447(4) 0.0600(4) Uani 1 3 d S T P . .
N7 N 0.3020(2) 0.2224(2) 0.19703(12) 0.0422(9) Uani 1 1 d . . . . .
N5 N 0.7439(2) -0.0030(2) 0.12287(14) 0.0485(10) Uani 1 1 d . . . . .
N4 N 0.6086(3) -0.1073(2) 0.16559(14) 0.0503(10) Uani 1 1 d . . . . .
N6 N 0.6514(2) 0.0347(2) 0.14410(13) 0.0431(9) Uani 1 1 d . . . . .
N8 N 0.2029(2) 0.2540(3) 0.21144(14) 0.0536(11) Uani 1 1 d . . . . .
N3 N 0.6389(2) -0.0211(2) 0.22979(14) 0.0480(10) Uani 1 1 d . . . . .
N2 N 0.7208(3) 0.2990(3) 0.49100(13) 0.0585(12) Uani 1 1 d . . . . .
N1 N 0.7574(3) 0.3816(3) 0.55718(13) 0.0672(14) Uani 1 1 d . . . . .
C47 C 0.3539(3) 0.2067(3) 0.18476(16) 0.0437(10) Uani 1 1 d . . . . .
H47 H 0.387738 0.235766 0.163136 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3595(3) 0.1495(3) 0.20260(16) 0.0441(10) Uani 1 1 d . . . . .
C40 C 0.4164(3) 0.1348(3) 0.18573(17) 0.0491(11) Uani 1 1 d . . . . .
C35 C 0.5773(3) 0.0900(3) 0.13454(17) 0.0539(13) Uani 1 1 d . . . . .
C37 C 0.5225(3) 0.1056(3) 0.15247(17) 0.0509(12) Uani 1 1 d . . . . .
C46 C 0.2517(3) 0.1781(3) 0.22629(16) 0.0483(11) Uani 1 1 d . . . . .
C36 C 0.6023(3) 0.0526(3) 0.15785(15) 0.0427(10) Uani 1 1 d . . . . .
H36 H 0.583490 0.037912 0.186188 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5573(3) -0.1334(3) 0.1957(2) 0.0583(14) Uani 1 1 d . . . . .
C48 C 0.1964(3) 0.1972(3) 0.23522(18) 0.0536(13) Uani 1 1 d . . . . .
C31 C 0.7318(3) 0.0338(3) 0.09181(17) 0.0537(13) Uani 1 1 d . . . . .
C39 C 0.4366(4) 0.1459(4) 0.1438(2) 0.0677(17) Uani 1 1 d . . . . .
H39 H 0.414003 0.163994 0.124901 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6583(3) 0.0268(3) 0.26220(17) 0.0521(12) Uani 1 1 d . . . . .
H21 H 0.703041 0.071242 0.259524 0.062 Uiso 1 1 calc R U . . .
C44 C 0.3110(3) 0.1077(3) 0.23379(18) 0.0560(13) Uani 1 1 d . . . . .
H44 H 0.314173 0.068814 0.246790 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6775(3) 0.0537(3) 0.10367(16) 0.0530(13) Uani 1 1 d . . . . .
C11 C 0.7052(4) 0.1743(4) 0.3997(2) 0.0717(18) Uani 1 1 d . . . . .
C26 C 0.5966(4) -0.1477(3) 0.12984(19) 0.0613(15) Uani 1 1 d . . . . .
H26 H 0.632746 -0.130237 0.107939 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6955(4) 0.2519(4) 0.45729(16) 0.0637(16) Uani 1 1 d . . . . .
H10 H 0.646602 0.233688 0.448404 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6464(4) 0.0701(4) 0.3336(2) 0.0727(19) Uani 1 1 d . . . . .
C45 C 0.2567(3) 0.1229(3) 0.24630(18) 0.0589(14) Uani 1 1 d . . . . .
H45 H 0.223427 0.095267 0.268527 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7673(4) 0.0491(5) 0.0531(2) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.757551 0.074960 0.031538 0.093 Uiso 1 1 calc R U . . .
C17 C 0.6187(4) 0.0165(3) 0.2985(2) 0.0679(17) Uani 1 1 d . . . . .
C23 C 0.4936(4) -0.1982(3) 0.1914(3) 0.0765(19) Uani 1 1 d . . . . .
H23 H 0.457858 -0.214753 0.213537 0.092 Uiso 1 1 calc R U . . .
C5 C 0.8123(4) 0.3727(4) 0.54019(19) 0.0665(16) Uani 1 1 d . . . . .
C29 C 0.8172(4) 0.0270(4) 0.0453(2) 0.0731(18) Uani 1 1 d . . . . .
H29 H 0.841487 0.036756 0.018289 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5743(4) -0.0839(3) 0.2334(2) 0.0642(16) Uani 1 1 d . . . . .
C6 C 0.7905(4) 0.3233(4) 0.50352(19) 0.0682(16) Uani 1 1 d . . . . .
C9 C 0.7370(4) 0.2288(4) 0.4351(2) 0.0699(17) Uani 1 1 d . . . . .
C27 C 0.7931(4) -0.0238(3) 0.11458(19) 0.0607(15) Uani 1 1 d . . . . .
H27 H 0.801853 -0.050311 0.136161 0.073 Uiso 1 1 calc R U . . .
C38 C 0.4894(4) 0.1318(4) 0.1271(2) 0.0712(18) Uani 1 1 d . . . . .
H38 H 0.502107 0.140843 0.097466 0.085 Uiso 1 1 calc R U . . .
C49 C 0.1391(3) 0.1612(4) 0.2637(2) 0.0753(19) Uani 1 1 d . . . . .
H49 H 0.134261 0.120970 0.279788 0.090 Uiso 1 1 calc R U . . .
C28 C 0.8312(4) -0.0088(4) 0.0766(2) 0.0643(15) Uani 1 1 d . . . . .
H28 H 0.866554 -0.023120 0.072338 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1521(3) 0.2738(4) 0.2160(2) 0.0622(15) Uani 1 1 d . . . . .
H52 H 0.155402 0.312437 0.198846 0.075 Uiso 1 1 calc R U . . .
C3 C 0.8945(5) 0.4520(5) 0.5919(3) 0.093(2) Uani 1 1 d . . . . .
H3 H 0.942010 0.477192 0.603907 0.111 Uiso 1 1 calc R U . . .
C50 C 0.0894(4) 0.1836(5) 0.2686(2) 0.082(2) Uani 1 1 d . . . . .
H50 H 0.050822 0.159596 0.288707 0.099 Uiso 1 1 calc R U . . .
C42 C 0.5034(5) 0.0959(5) 0.1961(2) 0.090(3) Uani 1 1 d . . . . .
H42 H 0.528081 0.080672 0.215377 0.108 Uiso 1 1 calc R U . . .
C34 C 0.6081(5) 0.1116(6) 0.0942(2) 0.097(3) Uani 1 1 d . . . . .
H34 H 0.595835 0.141005 0.077041 0.116 Uiso 1 1 calc R U . . .
C15 C 0.7212(5) 0.1084(5) 0.3426(2) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.753236 0.099630 0.325528 0.103 Uiso 1 1 calc R U . . .
C25 C 0.5340(4) -0.2131(3) 0.1237(2) 0.0687(17) Uani 1 1 d . . . . .
H25 H 0.527031 -0.240244 0.098036 0.082 Uiso 1 1 calc R U . . .
C2 C 0.8396(6) 0.4599(5) 0.6102(2) 0.098(3) Uani 1 1 d . . . . .
H2 H 0.848611 0.490166 0.634661 0.117 Uiso 1 1 calc R U . . .
C4 C 0.8816(4) 0.4089(5) 0.5571(2) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.919562 0.403687 0.544570 0.102 Uiso 1 1 calc R U . . .
C41 C 0.4494(4) 0.1079(5) 0.2119(2) 0.086(2) Uani 1 1 d . . . . .
H41 H 0.434909 0.097251 0.241224 0.103 Uiso 1 1 calc R U . . .
C51 C 0.0945(3) 0.2389(5) 0.2453(2) 0.081(2) Uani 1 1 d . . . . .
H51 H 0.059771 0.254332 0.248545 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7490(4) 0.1579(5) 0.3752(2) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.799690 0.181597 0.381095 0.104 Uiso 1 1 calc R U . . .
C33 C 0.6552(5) 0.0922(6) 0.0786(2) 0.097(3) Uani 1 1 d . . . . .
H33 H 0.673027 0.105208 0.049937 0.116 Uiso 1 1 calc R U . . .
C1 C 0.7718(5) 0.4231(4) 0.59209(19) 0.082(2) Uani 1 1 d . . . . .
H1 H 0.733476 0.427236 0.605003 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4819(4) -0.2385(4) 0.1551(2) 0.0768(19) Uani 1 1 d . . . . .
H24 H 0.438198 -0.283770 0.151687 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5319(5) -0.0972(4) 0.2695(3) 0.102(3) Uani 1 1 d . . . . .
H19 H 0.487905 -0.142309 0.272152 0.122 Uiso 1 1 calc R U . . .
C18 C 0.5517(5) -0.0474(4) 0.3011(3) 0.107(3) Uani 1 1 d . . . . .
H18 H 0.520243 -0.055770 0.324916 0.128 Uiso 1 1 calc R U . . .
C13 C 0.6018(5) 0.0876(5) 0.3577(3) 0.106(3) Uani 1 1 d . . . . .
H13 H 0.551441 0.065918 0.351277 0.127 Uiso 1 1 calc R U . . .
C8 C 0.8090(5) 0.2570(5) 0.4482(3) 0.114(4) Uani 1 1 d . . . . .
H8 H 0.839548 0.243380 0.433396 0.137 Uiso 1 1 calc R U . . .
C7 C 0.8355(5) 0.3038(5) 0.4820(3) 0.100(3) Uani 1 1 d . . . . .
H7 H 0.884669 0.323118 0.490783 0.121 Uiso 1 1 calc R U . . .
C12 C 0.6320(4) 0.1365(5) 0.3905(3) 0.119(4) Uani 1 1 d . . . . .
H12 H 0.600400 0.144995 0.408191 0.143 Uiso 1 1 calc R U . . .
P2 P 0.333333 -0.333333 0.28663(8) 0.0602(7) Uani 1 3 d DS T P . .
P3 P 0.3665(2) 0.02853(16) 0.34886(10) 0.1259(11) Uani 1 1 d . . . . .
P1 P 0.4159(2) 0.1458(3) 0.00578(10) 0.1623(16) Uani 1 1 d . . . . .
F14 F 0.3441(5) -0.2714(6) 0.2575(3) 0.293(7) Uani 1 1 d . . . . .
F4 F 0.4808(5) 0.1393(7) 0.0227(2) 0.213(4) Uani 1 1 d . . . . .
F11 F 0.3221(6) -0.0447(4) 0.3661(2) 0.195(4) Uani 1 1 d . . . . .
F2 F 0.4146(8) 0.1879(6) 0.0454(2) 0.252(6) Uani 1 1 d . . . . .
F8 F 0.4320(5) 0.0569(6) 0.3828(3) 0.228(5) Uani 1 1 d . . . . .
F5 F 0.4052(5) 0.0946(6) -0.0354(3) 0.203(3) Uani 1 1 d . U . . .
F12 F 0.3067(7) -0.0021(6) 0.3122(4) 0.242(4) Uani 1 1 d . U . . .
F1 F 0.3484(6) 0.1389(6) -0.0136(3) 0.216(4) Uani 1 1 d . U . . .
F10 F 0.3987(7) 0.0946(6) 0.3235(3) 0.278(7) Uani 1 1 d . . . . .
F9 F 0.3339(5) 0.0540(5) 0.3821(4) 0.220(4) Uani 1 1 d . . . . .
F3 F 0.3706(7) 0.0707(7) 0.0334(4) 0.244(5) Uani 1 1 d . U . . .
F7 F 0.4113(8) 0.0014(9) 0.3256(5) 0.287(6) Uani 1 1 d . U . . .
C53 C 0.1991(10) -0.0706(9) 0.1212(5) 0.1428(16) Uani 0.75 1 d . . P . .
H53A H 0.146536 -0.103569 0.126406 0.171 Uiso 0.75 1 calc R U P . .
H53B H 0.225641 -0.095636 0.130588 0.171 Uiso 0.75 1 calc R U P . .
C54 C 0.2215(10) -0.0116(9) 0.1424(5) 0.1428(16) Uani 0.75 1 d . . P . .
H54A H 0.268149 0.001664 0.156778 0.171 Uiso 0.75 1 calc R U P . .
H54B H 0.185506 -0.018415 0.164923 0.171 Uiso 0.75 1 calc R U P . .
C55 C 0.2317(10) 0.0477(9) 0.1124(5) 0.1428(16) Uani 0.75 1 d . . P . .
H55A H 0.206053 0.072719 0.123346 0.171 Uiso 0.75 1 calc R U P . .
H55B H 0.283966 0.083932 0.109120 0.171 Uiso 0.75 1 calc R U P . .
C56 C 0.2031(10) 0.0147(9) 0.0744(5) 0.1428(16) Uani 0.75 1 d . . P . .
H56A H 0.230282 0.046280 0.049756 0.171 Uiso 0.75 1 calc R U P . .
H56B H 0.151203 0.000861 0.072070 0.171 Uiso 0.75 1 calc R U P . .
O1 O 0.2120(6) -0.0526(6) 0.0767(4) 0.1428(16) Uani 0.75 1 d . . P . .
F6 F 0.4604(7) 0.2096(7) -0.0205(4) 0.261(5) Uani 1 1 d . U . A 1
O2 O 0.3631(6) -0.1208(5) 0.2497(3) 0.1428(16) Uani 0.75 1 d G . P . .
C57 C 0.2945(6) -0.1234(6) 0.2545(3) 0.1428(16) Uani 0.75 1 d G . P . .
H57A H 0.292436 -0.101945 0.282437 0.171 Uiso 0.75 1 calc R U P . .
H57B H 0.253955 -0.174400 0.253350 0.171 Uiso 0.75 1 calc R U P . .
C58 C 0.2891(6) -0.0795(7) 0.2170(4) 0.1428(16) Uani 0.75 1 d G . P . .
H58A H 0.311295 -0.027322 0.224418 0.171 Uiso 0.75 1 calc R U P . .
H58B H 0.237864 -0.098397 0.208119 0.171 Uiso 0.75 1 calc R U P . .
C59 C 0.3326(7) -0.0918(7) 0.1816(2) 0.1428(16) Uani 0.75 1 d G . P . .
H59A H 0.302503 -0.138706 0.166521 0.171 Uiso 0.75 1 calc R U P . .
H59B H 0.352446 -0.051815 0.160173 0.171 Uiso 0.75 1 calc R U P . .
C60 C 0.3934(5) -0.0925(6) 0.2079(3) 0.1428(16) Uani 0.75 1 d G . P . .
H60A H 0.409693 -0.123723 0.193770 0.171 Uiso 0.75 1 calc R U P . .
H60B H 0.435579 -0.042596 0.210466 0.171 Uiso 0.75 1 calc R U P . .
F13 F 0.3959(5) -0.2761(5) 0.3125(4) 0.249(5) Uani 1 1 d D . . . .
N9 N 0.5108(7) 0.3208(7) 0.2393(5) 0.082(3) Uani 0.5 1 d . . P . .
C62 C 0.5192(7) 0.2870(9) 0.2609(5) 0.074(3) Uani 0.5 1 d . . P . .
C61 C 0.5409(12) 0.2442(12) 0.2937(6) 0.119(6) Uani 0.5 1 d . . P . .
H61A H 0.570976 0.277083 0.316733 0.178 Uiso 0.5 1 calc R U P . .
H61B H 0.568341 0.225168 0.278453 0.178 Uiso 0.5 1 calc R U P . .
H61C H 0.496724 0.203703 0.306155 0.178 Uiso 0.5 1 calc R U 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'
F F 0.0171 0.0103 '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 0.0060 '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'
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
N7 Fe2 N5 89.70(17) 2_655 . ?
N7 Fe2 N4 173.22(17) 2_655 . ?
N7 Fe2 N8 80.89(19) 2_655 2_655 ?
N5 Fe2 N4 96.36(18) . . ?
N5 Fe2 N8 96.90(19) . 2_655 ?
N4 Fe2 N8 95.3(2) . 2_655 ?
N6 Fe2 N7 94.38(17) . 2_655 ?
N6 Fe2 N5 81.37(17) . . ?
N6 Fe2 N4 89.53(18) . . ?
N6 Fe2 N8 175.00(19) . 2_655 ?
N3 Fe2 N7 92.60(17) . 2_655 ?
N3 Fe2 N5 175.36(19) . . ?
N3 Fe2 N4 81.56(18) . . ?
N3 Fe2 N6 94.43(17) . . ?
N3 Fe2 N8 87.45(18) . 2_655 ?
N2 Fe1 N2 94.08(18) . 3_665 ?
N2 Fe1 N2 94.08(18) . 2_655 ?
N2 Fe1 N2 94.07(18) 3_665 2_655 ?
N2 Fe1 N1 82.0(2) . . ?
N2 Fe1 N1 82.0(2) 3_665 3_665 ?
N2 Fe1 N1 175.4(2) . 2_655 ?
N2 Fe1 N1 175.4(2) 3_665 . ?
N2 Fe1 N1 175.4(2) 2_655 3_665 ?
N2 Fe1 N1 88.6(2) 2_655 . ?
N2 Fe1 N1 82.0(2) 2_655 2_655 ?
N2 Fe1 N1 88.6(2) . 3_665 ?
N2 Fe1 N1 88.6(2) 3_665 2_655 ?
N1 Fe1 N1 95.5(2) . 3_665 ?
N1 Fe1 N1 95.5(2) 3_665 2_655 ?
N1 Fe1 N1 95.5(2) . 2_655 ?
C47 N7 Fe2 126.2(3) . 3_665 ?
C47 N7 C46 118.1(4) . . ?
C46 N7 Fe2 115.7(3) . 3_665 ?
C31 N5 Fe2 115.7(3) . . ?
C31 N5 C27 117.3(5) . . ?
C27 N5 Fe2 126.8(4) . . ?
C22 N4 Fe2 116.1(4) . . ?
C22 N4 C26 117.3(5) . . ?
C26 N4 Fe2 126.6(4) . . ?
C36 N6 Fe2 126.9(3) . . ?
C36 N6 C32 118.1(4) . . ?
C32 N6 Fe2 114.9(3) . . ?
C48 N8 Fe2 114.7(3) . 3_665 ?
C52 N8 Fe2 126.5(4) . 3_665 ?
C52 N8 C48 118.5(5) . . ?
C21 N3 Fe2 127.2(4) . . ?
C21 N3 C20 117.4(5) . . ?
C20 N3 Fe2 115.4(4) . . ?
C10 N2 Fe1 126.8(4) . . ?
C10 N2 C6 116.9(6) . . ?
C6 N2 Fe1 116.3(4) . . ?
C5 N1 Fe1 114.2(4) . . ?
C1 N1 Fe1 127.6(5) . . ?
C1 N1 C5 118.2(6) . . ?
N7 C47 H47 118.7 . . ?
N7 C47 C43 122.6(5) . . ?
C43 C47 H47 118.7 . . ?
C47 C43 C40 118.5(4) . . ?
C44 C43 C47 118.8(5) . . ?
C44 C43 C40 122.7(5) . . ?
C39 C40 C43 121.4(5) . . ?
C39 C40 C41 117.3(5) . . ?
C41 C40 C43 121.2(5) . . ?
C36 C35 C37 121.0(5) . . ?
C36 C35 C34 114.6(5) . . ?
C34 C35 C37 124.5(5) . . ?
C38 C37 C35 120.6(5) . . ?
C38 C37 C42 116.9(5) . . ?
C42 C37 C35 122.5(5) . . ?
N7 C46 C48 113.6(5) . . ?
N7 C46 C45 121.5(5) . . ?
C45 C46 C48 124.8(5) . . ?
N6 C36 C35 125.4(5) . . ?
N6 C36 H36 117.3 . . ?
C35 C36 H36 117.3 . . ?
N4 C22 C23 122.9(6) . . ?
N4 C22 C20 113.4(5) . . ?
C23 C22 C20 123.6(6) . . ?
N8 C48 C46 114.1(5) . . ?
N8 C48 C49 120.4(5) . . ?
C49 C48 C46 125.5(6) . . ?
N5 C31 C32 113.3(4) . . ?
N5 C31 C30 121.7(5) . . ?
C30 C31 C32 125.0(5) . . ?
C40 C39 H39 118.8 . . ?
C40 C39 C38 122.4(5) . . ?
C38 C39 H39 118.8 . . ?
N3 C21 H21 117.6 . . ?
N3 C21 C17 124.8(6) . . ?
C17 C21 H21 117.6 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(5) . . ?
C45 C44 H44 120.5 . . ?
N6 C32 C31 114.5(5) . . ?
N6 C32 C33 119.5(5) . . ?
C33 C32 C31 126.0(5) . . ?
C16 C11 C9 120.2(7) . . ?
C16 C11 C12 116.6(7) . . ?
C12 C11 C9 123.2(6) . . ?
N4 C26 H26 118.7 . . ?
N4 C26 C25 122.6(6) . . ?
C25 C26 H26 118.7 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C9 123.8(6) . . ?
C9 C10 H10 118.1 . . ?
C15 C14 C17 119.7(6) . . ?
C13 C14 C17 122.7(7) . . ?
C13 C14 C15 117.5(7) . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C21 C17 C14 121.0(6) . . ?
C21 C17 C18 116.9(6) . . ?
C18 C17 C14 122.0(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
N1 C5 C6 114.4(6) . . ?
N1 C5 C4 121.2(6) . . ?
C4 C5 C6 124.4(7) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
N3 C20 C22 113.4(5) . . ?
N3 C20 C19 120.4(6) . . ?
C19 C20 C22 126.2(6) . . ?
N2 C6 C5 112.9(6) . . ?
N2 C6 C7 122.1(6) . . ?
C7 C6 C5 124.9(7) . . ?
C10 C9 C11 121.3(7) . . ?
C10 C9 C8 117.2(6) . . ?
C8 C9 C11 121.5(6) . . ?
N5 C27 H27 118.3 . . ?
N5 C27 C28 123.4(6) . . ?
C28 C27 H27 118.3 . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(7) . . ?
C50 C49 H49 120.0 . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
N8 C52 H52 119.1 . . ?
N8 C52 C51 121.8(6) . . ?
C51 C52 H52 119.1 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(8) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(7) . . ?
C51 C50 H50 119.7 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.3(6) . . ?
C41 C42 H42 119.3 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.7(7) . . ?
C33 C34 H34 119.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 H15 119.2 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.0(6) . . ?
C24 C25 H25 120.5 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 C3 118.3(8) . . ?
C1 C2 H2 120.9 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 H4 120.6 . . ?
C40 C41 C42 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C52 C51 H51 120.6 . . ?
C50 C51 C52 118.7(6) . . ?
C50 C51 H51 120.6 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(7) . . ?
C15 C16 H16 119.4 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
N1 C1 C2 122.7(8) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19 119.4 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.4 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.7(8) . . ?
C12 C13 H13 120.7 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.3(7) . . ?
C7 C8 H8 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(8) . . ?
C8 C7 H7 120.2 . . ?
C11 C12 H12 117.9 . . ?
C13 C12 C11 124.2(7) . . ?
C13 C12 H12 117.9 . . ?
F14 P2 F14 88.1(8) 2_545 3_655 ?
F14 P2 F14 88.1(8) . 2_545 ?
F14 P2 F14 88.1(8) . 3_655 ?
F13 P2 F14 91.7(6) 2_545 . ?
F13 P2 F14 91.7(6) . 3_655 ?
F13 P2 F14 173.9(7) 2_545 3_655 ?
F13 P2 F14 85.8(6) . . ?
F13 P2 F14 85.8(6) 2_545 2_545 ?
F13 P2 F14 85.8(6) 3_655 3_655 ?
F13 P2 F14 173.9(7) 3_655 . ?
F13 P2 F14 91.7(6) 3_655 2_545 ?
F13 P2 F14 173.9(7) . 2_545 ?
F13 P2 F13 94.3(7) 2_545 3_655 ?
F13 P2 F13 94.3(7) 2_545 . ?
F13 P2 F13 94.3(7) . 3_655 ?
F11 P3 F8 97.9(6) . . ?
F11 P3 F12 82.4(6) . . ?
F11 P3 F9 87.9(6) . . ?
F11 P3 F7 87.9(7) . . ?
F12 P3 F8 173.8(6) . . ?
F10 P3 F11 166.7(6) . . ?
F10 P3 F8 95.2(7) . . ?
F10 P3 F12 84.4(6) . . ?
F10 P3 F9 96.0(8) . . ?
F10 P3 F7 91.6(8) . . ?
F9 P3 F8 83.3(5) . . ?
F9 P3 F12 102.9(7) . . ?
F9 P3 F7 164.2(8) . . ?
F7 P3 F8 82.2(6) . . ?
F7 P3 F12 91.6(7) . . ?
F4 P1 F5 92.2(6) . . ?
F4 P1 F3 81.5(6) . . ?
F2 P1 F4 93.4(5) . . ?
F2 P1 F5 172.0(7) . . ?
F2 P1 F3 88.7(6) . . ?
F5 P1 F3 86.6(6) . . ?
F1 P1 F4 169.9(7) . . ?
F1 P1 F2 94.7(7) . . ?
F1 P1 F5 79.1(5) . . ?
F1 P1 F3 92.7(6) . . ?
F6 P1 F4 94.6(7) . . ?
F6 P1 F2 95.7(8) . . ?
F6 P1 F5 89.5(6) . . ?
F6 P1 F1 90.7(7) . . ?
F6 P1 F3 174.3(8) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C54 C53 O1 107.9(15) . . ?
O1 C53 H53A 110.1 . . ?
O1 C53 H53B 110.1 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C53 C54 C55 109.5(16) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 C54 105.5(15) . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C55 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C55 C56 O1 102.2(14) . . ?
H56A C56 H56B 109.2 . . ?
O1 C56 H56A 111.3 . . ?
O1 C56 H56B 111.3 . . ?
C53 O1 C56 101.4(12) . . ?
C57 O2 C60 109.9 . . ?
O2 C57 H57A 110.5 . . ?
O2 C57 H57B 110.5 . . ?
O2 C57 C58 106.4 . . ?
H57A C57 H57B 108.6 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
C57 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C57 C58 C59 101.7 . . ?
H58A C58 H58B 109.3 . . ?
C59 C58 H58A 111.4 . . ?
C59 C58 H58B 111.4 . . ?
C58 C59 H59A 111.4 . . ?
C58 C59 H59B 111.4 . . ?
H59A C59 H59B 109.3 . . ?
C60 C59 C58 101.7 . . ?
C60 C59 H59A 111.4 . . ?
C60 C59 H59B 111.4 . . ?
O2 C60 C59 106.3 . . ?
O2 C60 H60A 110.5 . . ?
O2 C60 H60B 110.5 . . ?
C59 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
N9 C62 C61 173.4(17) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N7 1.954(4) 2_655 ?
Fe2 N5 1.955(4) . ?
Fe2 N4 1.965(4) . ?
Fe2 N6 1.953(4) . ?
Fe2 N8 1.969(5) 2_655 ?
Fe2 N3 1.949(4) . ?
Fe1 N2 1.939(5) 2_655 ?
Fe1 N2 1.939(5) . ?
Fe1 N2 1.939(5) 3_665 ?
Fe1 N1 1.952(5) 3_665 ?
Fe1 N1 1.952(5) 2_655 ?
Fe1 N1 1.952(5) . ?
N7 C47 1.356(6) . ?
N7 C46 1.357(6) . ?
N5 C31 1.341(7) . ?
N5 C27 1.347(7) . ?
N4 C22 1.326(7) . ?
N4 C26 1.344(7) . ?
N6 C36 1.343(6) . ?
N6 C32 1.347(6) . ?
N8 C48 1.360(7) . ?
N8 C52 1.345(7) . ?
N3 C21 1.339(7) . ?
N3 C20 1.356(7) . ?
N2 C10 1.357(7) . ?
N2 C6 1.358(8) . ?
N1 C5 1.374(9) . ?
N1 C1 1.329(8) . ?
C47 H47 0.9500 . ?
C47 C43 1.391(7) . ?
C43 C40 1.485(7) . ?
C43 C44 1.366(7) . ?
C40 C39 1.352(8) . ?
C40 C41 1.368(8) . ?
C35 C37 1.467(7) . ?
C35 C36 1.363(7) . ?
C35 C34 1.377(9) . ?
C37 C38 1.345(8) . ?
C37 C42 1.397(8) . ?
C46 C48 1.446(7) . ?
C46 C45 1.376(8) . ?
C36 H36 0.9500 . ?
C22 C23 1.371(9) . ?
C22 C20 1.490(8) . ?
C48 C49 1.382(8) . ?
C31 C32 1.460(7) . ?
C31 C30 1.366(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.393(8) . ?
C21 H21 0.9500 . ?
C21 C17 1.355(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(8) . ?
C32 C33 1.372(9) . ?
C11 C9 1.488(9) . ?
C11 C16 1.373(9) . ?
C11 C12 1.375(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(9) . ?
C14 C17 1.466(9) . ?
C14 C15 1.403(11) . ?
C14 C13 1.392(9) . ?
C45 H45 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.376(9) . ?
C17 C18 1.394(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(10) . ?
C5 C6 1.456(9) . ?
C5 C4 1.378(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.352(9) . ?
C20 C19 1.372(9) . ?
C6 C7 1.388(10) . ?
C9 C8 1.394(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(8) . ?
C38 H38 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.363(10) . ?
C28 H28 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.400(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(12) . ?
C3 C4 1.348(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.335(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.382(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.348(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.365(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.366(11) . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
C16 H16 0.9500 . ?
C33 H33 0.9500 . ?
C1 H1 0.9500 . ?
C24 H24 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.344(11) . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.363(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.355(11) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
P2 F14 1.514(7) . ?
P2 F14 1.514(7) 3_655 ?
P2 F14 1.514(7) 2_545 ?
P2 F13 1.506(6) 3_655 ?
P2 F13 1.506(6) 2_545 ?
P2 F13 1.506(6) . ?
P3 F11 1.458(7) . ?
P3 F8 1.601(10) . ?
P3 F12 1.581(11) . ?
P3 F10 1.445(9) . ?
P3 F9 1.485(8) . ?
P3 F7 1.516(14) . ?
P1 F4 1.541(9) . ?
P1 F2 1.525(9) . ?
P1 F5 1.618(10) . ?
P1 F1 1.491(10) . ?
P1 F3 1.632(12) . ?
P1 F6 1.452(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.28(2) . ?
C53 O1 1.421(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.49(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.347(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 O1 1.534(18) . ?
O2 C57 1.4366 . ?
O2 C60 1.4382 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.5300 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.5381 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.5305 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N9 C62 1.057(19) . ?
C62 C61 1.58(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N7 C47 C43 174.8(4) 3_665 . . . ?
Fe2 N7 C46 C48 5.1(6) 3_665 . . . ?
Fe2 N7 C46 C45 -172.1(4) 3_665 . . . ?
Fe2 N5 C31 C32 -6.1(6) . . . . ?
Fe2 N5 C31 C30 174.8(5) . . . . ?
Fe2 N5 C27 C28 -172.9(5) . . . . ?
Fe2 N4 C22 C23 178.3(5) . . . . ?
Fe2 N4 C22 C20 1.1(7) . . . . ?
Fe2 N4 C26 C25 -178.5(5) . . . . ?
Fe2 N6 C36 C35 174.9(4) . . . . ?
Fe2 N6 C32 C31 1.8(6) . . . . ?
Fe2 N6 C32 C33 -174.7(6) . . . . ?
Fe2 N8 C48 C46 -9.0(6) 3_665 . . . ?
Fe2 N8 C48 C49 173.4(5) 3_665 . . . ?
Fe2 N8 C52 C51 -171.3(5) 3_665 . . . ?
Fe2 N3 C21 C17 -177.3(5) . . . . ?
Fe2 N3 C20 C22 -1.7(7) . . . . ?
Fe2 N3 C20 C19 177.6(6) . . . . ?
Fe1 N2 C10 C9 -179.0(5) . . . . ?
Fe1 N2 C6 C5 -1.0(7) . . . . ?
Fe1 N2 C6 C7 -179.0(6) . . . . ?
Fe1 N1 C5 C6 -5.7(7) . . . . ?
Fe1 N1 C5 C4 173.8(5) . . . . ?
Fe1 N1 C1 C2 -173.7(6) . . . . ?
N7 C47 C43 C40 177.6(4) . . . . ?
N7 C47 C43 C44 -0.2(8) . . . . ?
N7 C46 C48 N8 2.6(7) . . . . ?
N7 C46 C48 C49 -179.9(6) . . . . ?
N7 C46 C45 C44 -5.6(9) . . . . ?
N5 C31 C32 N6 2.8(7) . . . . ?
N5 C31 C32 C33 179.0(7) . . . . ?
N5 C31 C30 C29 -0.4(11) . . . . ?
N5 C27 C28 C29 -2.0(10) . . . . ?
N4 C22 C23 C24 0.8(11) . . . . ?
N4 C22 C20 N3 0.4(8) . . . . ?
N4 C22 C20 C19 -178.8(8) . . . . ?
N4 C26 C25 C24 -0.2(10) . . . . ?
N6 C32 C33 C34 0.7(13) . . . . ?
N8 C48 C49 C50 -1.2(10) . . . . ?
N8 C52 C51 C50 -1.5(11) . . . . ?
N3 C21 C17 C14 176.1(6) . . . . ?
N3 C21 C17 C18 -2.9(11) . . . . ?
N3 C20 C19 C18 2.9(14) . . . . ?
N2 C10 C9 C11 177.2(6) . . . . ?
N2 C10 C9 C8 -1.0(11) . . . . ?
N2 C6 C7 C8 -2.4(14) . . . . ?
N1 C5 C6 N2 4.4(8) . . . . ?
N1 C5 C6 C7 -177.7(7) . . . . ?
N1 C5 C4 C3 2.1(11) . . . . ?
C47 N7 C46 C48 -176.6(4) . . . . ?
C47 N7 C46 C45 6.3(7) . . . . ?
C47 C43 C40 C39 -33.6(8) . . . . ?
C47 C43 C40 C41 147.9(6) . . . . ?
C47 C43 C44 C45 1.0(8) . . . . ?
C43 C40 C39 C38 -179.4(6) . . . . ?
C43 C40 C41 C42 -178.5(7) . . . . ?
C43 C44 C45 C46 1.8(9) . . . . ?
C40 C43 C44 C45 -176.7(5) . . . . ?
C40 C39 C38 C37 0.5(12) . . . . ?
C35 C37 C38 C39 179.1(6) . . . . ?
C35 C37 C42 C41 -177.1(8) . . . . ?
C35 C34 C33 C32 -4.2(15) . . . . ?
C37 C35 C36 N6 178.9(5) . . . . ?
C37 C35 C34 C33 -176.2(8) . . . . ?
C37 C42 C41 C40 -4.8(14) . . . . ?
C46 N7 C47 C43 -3.4(7) . . . . ?
C46 C48 C49 C50 -178.5(7) . . . . ?
C36 N6 C32 C31 178.5(5) . . . . ?
C36 N6 C32 C33 2.0(9) . . . . ?
C36 C35 C37 C38 -169.1(6) . . . . ?
C36 C35 C37 C42 12.3(10) . . . . ?
C36 C35 C34 C33 4.6(13) . . . . ?
C22 N4 C26 C25 0.5(9) . . . . ?
C22 C23 C24 C25 -0.5(11) . . . . ?
C22 C20 C19 C18 -177.9(9) . . . . ?
C48 N8 C52 C51 2.0(9) . . . . ?
C48 C46 C45 C44 177.6(5) . . . . ?
C48 C49 C50 C51 1.7(12) . . . . ?
C31 N5 C27 C28 0.6(9) . . . . ?
C31 C32 C33 C34 -175.4(8) . . . . ?
C31 C30 C29 C28 -1.0(12) . . . . ?
C39 C40 C41 C42 2.9(12) . . . . ?
C21 N3 C20 C22 179.6(5) . . . . ?
C21 N3 C20 C19 -1.1(10) . . . . ?
C21 C17 C18 C19 4.4(14) . . . . ?
C44 C43 C40 C39 144.1(6) . . . . ?
C44 C43 C40 C41 -34.4(9) . . . . ?
C32 N6 C36 C35 -1.4(8) . . . . ?
C32 C31 C30 C29 -179.4(7) . . . . ?
C11 C9 C8 C7 -176.8(9) . . . . ?
C26 N4 C22 C23 -0.8(9) . . . . ?
C26 N4 C22 C20 -178.0(5) . . . . ?
C26 C25 C24 C23 0.2(11) . . . . ?
C10 N2 C6 C5 -179.2(5) . . . . ?
C10 N2 C6 C7 2.8(10) . . . . ?
C10 C9 C8 C7 1.4(14) . . . . ?
C14 C17 C18 C19 -174.5(9) . . . . ?
C14 C15 C16 C11 -2.4(13) . . . . ?
C14 C13 C12 C11 5.2(17) . . . . ?
C45 C46 C48 N8 179.7(5) . . . . ?
C45 C46 C48 C49 -2.8(9) . . . . ?
C30 C31 C32 N6 -178.2(6) . . . . ?
C30 C31 C32 C33 -1.9(11) . . . . ?
C30 C29 C28 C27 2.1(11) . . . . ?
C17 C14 C15 C16 -179.3(7) . . . . ?
C17 C14 C13 C12 178.2(9) . . . . ?
C23 C22 C20 N3 -176.8(6) . . . . ?
C23 C22 C20 C19 3.9(12) . . . . ?
C5 N1 C1 C2 3.6(11) . . . . ?
C5 C6 C7 C8 179.8(9) . . . . ?
C20 N3 C21 C17 1.2(9) . . . . ?
C20 C22 C23 C24 177.8(7) . . . . ?
C20 C19 C18 C17 -4.5(16) . . . . ?
C6 N2 C10 C9 -1.1(9) . . . . ?
C6 C5 C4 C3 -178.4(7) . . . . ?
C9 C11 C16 C15 -180.0(8) . . . . ?
C9 C11 C12 C13 178.5(10) . . . . ?
C9 C8 C7 C6 0.2(16) . . . . ?
C27 N5 C31 C32 179.7(5) . . . . ?
C27 N5 C31 C30 0.6(9) . . . . ?
C38 C37 C42 C41 4.3(12) . . . . ?
C49 C50 C51 C52 -0.4(12) . . . . ?
C52 N8 C48 C46 177.0(5) . . . . ?
C52 N8 C48 C49 -0.6(8) . . . . ?
C3 C2 C1 N1 -1.7(12) . . . . ?
C42 C37 C38 C39 -2.2(11) . . . . ?
C34 C35 C37 C38 11.8(11) . . . . ?
C34 C35 C37 C42 -166.8(8) . . . . ?
C34 C35 C36 N6 -1.8(9) . . . . ?
C15 C14 C17 C21 -34.4(11) . . . . ?
C15 C14 C17 C18 144.5(9) . . . . ?
C15 C14 C13 C12 -5.0(14) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C4 C5 C6 N2 -175.1(6) . . . . ?
C4 C5 C6 C7 2.8(12) . . . . ?
C4 C3 C2 C1 -0.1(13) . . . . ?
C41 C40 C39 C38 -0.8(11) . . . . ?
C16 C11 C9 C10 173.2(7) . . . . ?
C16 C11 C9 C8 -8.7(12) . . . . ?
C16 C11 C12 C13 -3.7(16) . . . . ?
C1 N1 C5 C6 176.7(6) . . . . ?
C1 N1 C5 C4 -3.8(10) . . . . ?
C13 C14 C17 C21 142.4(8) . . . . ?
C13 C14 C17 C18 -38.7(12) . . . . ?
C13 C14 C15 C16 3.8(13) . . . . ?
C12 C11 C9 C10 -9.1(12) . . . . ?
C12 C11 C9 C8 169.0(10) . . . . ?
C12 C11 C16 C15 2.2(13) . . . . ?
C53 C54 C55 C56 9(2) . . . . ?
C54 C53 O1 C56 -32(2) . . . . ?
C54 C55 C56 O1 -27.1(19) . . . . ?
C55 C56 O1 C53 36.2(18) . . . . ?
O1 C53 C54 C55 16(2) . . . . ?
O2 C57 C58 C59 30.7 . . . . ?
C57 O2 C60 C59 -11.9 . . . . ?
C57 C58 C59 C60 -36.5 . . . . ?
C58 C59 C60 O2 30.6 . . . . ?
C60 O2 C57 C58 -12.2 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.506 -0.994 -0.448 2906.3 565.5 '24 Acetonitrile'
2 -0.122 0.238 0.000 1236.6 328.8 '9 THF'
3 0.333 0.667 0.622 31.5 6.5 ?
4 0.667 0.333 0.378 31.5 6.6 ?
