#------------------------------------------------------------------------------
#$Date: 2021-11-12 01:16:32 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565193.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_1565193
loop_
_publ_author_name
'Lindh, Linnea'
'Gordivska, Olga'
'Persson, Samuel'
'Michaels, Hannes'
'Fan, Hao'
'Chabera, Pavel'
'Rosemann, Nils W.'
'Gupta, Arvind Kumar'
'Benesperi, Iacopo'
'Uhlig, Jens'
'Prakash, Om'
'Sheibani, Esmaeil'
'Kjær, Kasper Skov'
'Boschloo, Gerrit'
'Yartsev, Arkady'
'Freitag, Marina'
'Lomoth, Reiner'
'Persson, Petter'
'Wärnmark, Kenneth'
_publ_section_title
;
   Dye-Sensitized Solar Cells based on Fe N-heterocyclic Carbene
 Photosensitizers with Improved Rod-like Push-Pull Functionality 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02963K
_journal_year                    2021
_chemical_formula_moiety
'C41 H39 Fe N11 O2, 1.25(Cl), 1.5(F6 P), F P0.25, F2 P0.25'
_chemical_formula_sum            'C41 H39 Cl1.25 F12 Fe N11 O2 P2'
_chemical_formula_weight         1107.93
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-15 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6142(13)
_cell_length_b                   23.6142(13)
_cell_length_c                   18.337(2)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.0410
_cell_measurement_theta_min      3.7190
_cell_volume                     10225.3(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2243
_diffrn_reflns_av_unetI/netI     0.2292
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50975
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.303
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       plate
_exptl_crystal_F_000             4506
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.1417
_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)+(0.1362P)²+26.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3911
_reflns_number_total             8998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02963k2.cif
_cod_data_source_block           q1
_cod_original_cell_volume        10225.3(16)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1565193
_shelx_shelxl_version_number     2018/3
_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   0.932
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 P2, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F13, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P5, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F9(0.5) F10(0.5) F11(0.5) F12(0.5) F13(0.5) P3(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C38(H38)
5.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
C1 C 0.8853(8) 0.5484(7) -0.1948(7) 0.124(7) Uani 1 1 d . . . . .
H1A H 0.872895 0.528229 -0.237374 0.185 Uiso 1 1 calc R U . . .
H1B H 0.925921 0.548888 -0.193349 0.185 Uiso 1 1 calc R U . . .
H1C H 0.871321 0.586565 -0.196616 0.185 Uiso 1 1 calc R U . . .
C2 C 0.8626(7) 0.5191(7) -0.1267(7) 0.090(5) Uani 1 1 d . . . . .
C3 C 0.8210(6) 0.4790(6) -0.1276(7) 0.083(4) Uani 1 1 d . . . . .
H3 H 0.805548 0.467694 -0.171961 0.100 Uiso 1 1 calc R U . . .
C4 C 0.8019(5) 0.4553(5) -0.0654(7) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.774006 0.427608 -0.068196 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8218(5) 0.4706(4) 0.0015(6) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.8619(6) 0.5108(6) 0.0048(7) 0.091(5) Uani 1 1 d . . . . .
H6 H 0.875496 0.523245 0.049607 0.109 Uiso 1 1 calc R U . . .
C7 C 0.8835(7) 0.5342(6) -0.0611(9) 0.105(6) Uani 1 1 d . . . . .
H7 H 0.912668 0.560580 -0.058836 0.126 Uiso 1 1 calc R U . . .
C9 C 0.7412(5) 0.4629(5) 0.0778(6) 0.055(3) Uani 1 1 d . U . . .
C10 C 0.7245(6) 0.5150(6) 0.0889(6) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.751725 0.543499 0.088680 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6693(8) 0.5302(6) 0.1008(6) 0.083(5) Uani 1 1 d . . . . .
H11 H 0.659351 0.568124 0.105372 0.100 Uiso 1 1 calc R U . . .
C12 C 0.6269(6) 0.4868(7) 0.1060(7) 0.067(4) Uani 1 1 d . . . . .
C13 C 0.6440(6) 0.4349(6) 0.0987(6) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.617301 0.406090 0.102221 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7002(5) 0.4201(6) 0.0859(6) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.710546 0.382145 0.082700 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5647(7) 0.5034(7) 0.1179(9) 0.120(6) Uani 1 1 d . . . . .
H15A H 0.561539 0.525627 0.161477 0.180 Uiso 1 1 calc R U . . .
H15B H 0.542139 0.469777 0.122594 0.180 Uiso 1 1 calc R U . . .
H15C H 0.551670 0.525089 0.076937 0.180 Uiso 1 1 calc R U . . .
C16 C 0.8322(5) 0.4203(4) 0.1166(5) 0.045(3) Uani 1 1 d . . . . .
C17 C 0.8846(5) 0.3984(5) 0.1017(6) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.899889 0.401143 0.055073 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9133(4) 0.3730(4) 0.1548(5) 0.034(2) Uani 1 1 d . U . . .
C19 C 0.8471(5) 0.3921(5) 0.2393(6) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.8123(5) 0.4188(5) 0.1908(5) 0.059(3) Uani 1 1 d . . . . .
H20 H 0.778032 0.434950 0.204710 0.070 Uiso 1 1 calc R U . . .
C21 C 1.0015(6) 0.3429(5) 0.0854(6) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.994696 0.355827 0.038293 0.073 Uiso 1 1 calc R U . . .
C22 C 1.0475(5) 0.3156(6) 0.1107(7) 0.073(4) Uani 1 1 d . . . . .
H22 H 1.078761 0.304723 0.083236 0.087 Uiso 1 1 calc R U . . .
C23 C 0.9912(5) 0.3252(4) 0.2066(6) 0.047(3) Uani 1 1 d . . . . .
C24 C 1.0828(5) 0.2776(6) 0.2293(7) 0.087(4) Uani 1 1 d . . . . .
H24A H 1.110277 0.260121 0.198022 0.130 Uiso 1 1 calc R U . . .
H24B H 1.064714 0.249207 0.258590 0.130 Uiso 1 1 calc R U . . .
H24C H 1.101246 0.304620 0.260391 0.130 Uiso 1 1 calc R U . . .
C25 C 0.8812(5) 0.3582(5) 0.3522(6) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.7981(7) 0.4083(8) 0.3605(8) 0.125(7) Uani 1 1 d . . . . .
H26 H 0.766365 0.428920 0.346695 0.150 Uiso 1 1 calc R U . . .
C27 C 0.8133(7) 0.3957(11) 0.4271(8) 0.172(11) Uani 1 1 d . . . . .
H27 H 0.795088 0.406082 0.470025 0.207 Uiso 1 1 calc R U . . .
C28 C 0.8932(5) 0.3446(6) 0.4868(7) 0.083(4) Uani 1 1 d . . . . .
H28A H 0.909910 0.308240 0.477741 0.125 Uiso 1 1 calc R U . . .
H28B H 0.867363 0.341886 0.527031 0.125 Uiso 1 1 calc R U . . .
H28C H 0.922459 0.371446 0.498296 0.125 Uiso 1 1 calc R U . . .
C29 C 0.9152(4) 0.2559(4) 0.2894(6) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.8788(6) 0.1679(6) 0.2811(7) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.855154 0.138496 0.266558 0.099 Uiso 1 1 calc R U . . .
C31 C 0.9217(6) 0.1644(6) 0.3293(8) 0.076(4) Uani 1 1 d . . . . .
H31 H 0.933590 0.132430 0.354559 0.092 Uiso 1 1 calc R U . . .
C32 C 0.9858(4) 0.3975(5) 0.3326(5) 0.050(3) Uani 1 1 d . . . . .
C33 C 1.0513(5) 0.4303(5) 0.4172(7) 0.065(3) Uani 1 1 d . . . . .
H33 H 1.079029 0.431632 0.453258 0.078 Uiso 1 1 calc R U . . .
C34 C 1.0247(5) 0.4740(5) 0.3832(8) 0.074(4) Uani 1 1 d . . . . .
H34 H 1.031163 0.512159 0.392641 0.088 Uiso 1 1 calc R U . . .
C35 C 1.0691(4) 0.2985(4) 0.4482(5) 0.043(3) Uani 1 1 d . . . . .
H35 H 1.096936 0.319010 0.472394 0.052 Uiso 1 1 calc R U . . .
C36 C 1.0304(5) 0.3248(4) 0.4006(5) 0.041(3) Uani 1 1 d . . . . .
C37 C 0.9871(5) 0.2405(4) 0.3731(5) 0.045(3) Uani 1 1 d . . . . .
C38 C 1.0229(4) 0.2102(4) 0.4199(5) 0.045(3) Uani 1 1 d . . . . .
H38 H 1.019821 0.171240 0.425789 0.054 Uiso 1 1 calc R U . . .
C39 C 1.0637(4) 0.2420(4) 0.4572(5) 0.038(2) Uani 1 1 d . . . . .
C40 C 1.1043(5) 0.2133(5) 0.5101(6) 0.046(3) Uani 1 1 d . . . . .
C41 C 0.9494(6) 0.4896(5) 0.2917(7) 0.084(4) Uani 1 1 d . . . . .
H41A H 0.951420 0.480303 0.240796 0.126 Uiso 1 1 calc R U . . .
H41B H 0.960629 0.528276 0.298689 0.126 Uiso 1 1 calc R U . . .
H41C H 0.911207 0.484623 0.308592 0.126 Uiso 1 1 calc R U . . .
C42 C 0.8320(6) 0.2436(6) 0.2080(8) 0.093(5) Uani 1 1 d . . . . .
H42A H 0.820049 0.280546 0.223525 0.140 Uiso 1 1 calc R U . . .
H42B H 0.800313 0.218204 0.208772 0.140 Uiso 1 1 calc R U . . .
H42C H 0.846893 0.245858 0.159350 0.140 Uiso 1 1 calc R U . . .
Cl1 Cl 0.85195(12) 0.66823(13) 0.36624(16) 0.0626(9) Uani 1 1 d . . . . .
Cl2 Cl 1.250000 0.250000 0.4983(3) 0.0457(13) Uani 1 4 d S T P . .
F1 F 0.6186(5) 0.5304(5) 0.3906(5) 0.152(4) Uani 1 1 d . . . . .
F2 F 0.6030(4) 0.4678(4) 0.3035(7) 0.141(4) Uani 1 1 d . . . . .
F3 F 0.6397(5) 0.5502(4) 0.2811(5) 0.130(3) Uani 1 1 d . . . . .
F4 F 0.6910(3) 0.4719(4) 0.2710(4) 0.105(3) Uani 1 1 d . . . . .
F5 F 0.7062(4) 0.5338(5) 0.3594(7) 0.161(5) Uani 1 1 d . . . . .
F6 F 0.6711(5) 0.4486(5) 0.3794(6) 0.168(5) Uani 1 1 d . . . . .
F7 F 0.750000 0.750000 0.3402(11) 0.176(9) Uani 1 4 d S T P . .
F8 F 0.750000 0.750000 0.1820(15) 0.39(2) Uani 1 4 d S T P . .
F9 F 0.7480(11) 0.6741(14) 0.2660(13) 0.215(10) Uani 0.5 1 d . . P . .
F10 F 0.7556(8) 0.2987(7) 0.4870(8) 0.105(6) Uani 0.5 1 d . . P . .
F11 F 0.7549(7) 0.2982(8) 0.3634(7) 0.111(6) Uani 0.5 1 d . . P . .
F12 F 0.8191(6) 0.2401(8) 0.4242(9) 0.109(6) Uani 0.5 1 d . . P . .
F13 F 1.2196(7) 0.2993(9) 0.2604(9) 0.120(6) Uani 0.5 1 d . . P . .
F14 F 1.1993(7) 0.244(2) 0.3521(10) 0.352(16) Uani 1 1 d . . . . .
Fe1 Fe 0.94360(6) 0.33302(7) 0.29483(8) 0.0456(5) Uani 1 1 d . . . . .
N1 N 0.9666(4) 0.3470(4) 0.1464(4) 0.046(2) Uani 1 1 d . . . . .
N2 N 1.0404(4) 0.3064(4) 0.1850(5) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.8377(4) 0.3855(5) 0.3152(5) 0.073(3) Uani 1 1 d . . . . .
N4 N 0.8620(4) 0.3639(6) 0.4202(5) 0.094(4) Uani 1 1 d . . . . .
N5 N 0.8978(3) 0.3686(4) 0.2220(4) 0.043(2) Uani 1 1 d . . . . .
N6 N 0.9910(3) 0.2962(3) 0.3632(4) 0.038(2) Uani 1 1 d . . . . .
N7 N 0.8764(4) 0.2225(4) 0.2577(5) 0.061(3) Uani 1 1 d . . . . .
N8 N 0.9444(3) 0.2184(4) 0.3333(5) 0.043(2) Uani 1 1 d . . . . .
N9 N 1.0265(4) 0.3827(4) 0.3843(4) 0.043(2) Uani 1 1 d . . . . .
N10 N 0.9864(4) 0.4532(4) 0.3320(5) 0.060(3) Uani 1 1 d . . . . .
N11 N 0.7989(4) 0.4488(4) 0.0667(5) 0.061(3) Uani 1 1 d . . . . .
O1 O 1.0969(4) 0.1610(3) 0.5179(4) 0.079(3) Uani 1 1 d . . . . .
H1 H 1.100399 0.152616 0.561104 0.118 Uiso 1 1 calc R U . . .
O2 O 1.1413(3) 0.2411(3) 0.5432(4) 0.0489(19) Uani 1 1 d . . . . .
P1 P 0.65482(15) 0.50024(15) 0.33217(18) 0.0634(10) Uani 1 1 d . . . . .
P2 P 0.750000 0.750000 0.2598(9) 0.265(10) Uani 1 4 d S T P . .
P3 P 0.750000 0.250000 0.4235(5) 0.068(3) Uani 0.5 2 d S T P . .
P4 P 1.250000 0.250000 0.3065(6) 0.114(3) Uani 1 4 d S T P . .
P5 P 0.750000 0.250000 0.000000 0.090(2) Uani 1 4 d S T P . .
F15 F 0.6919(5) 0.2787(6) 0.0160(9) 0.186(5) Uani 1 1 d . . . . .
F16 F 0.7600(8) 0.2821(6) 0.0741(8) 0.234(7) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 123.9(13) . . ?
C7 C2 C1 118.8(15) . . ?
C7 C2 C3 117.2(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(13) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.5(12) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 N11 122.3(10) . . ?
C6 C5 C4 118.1(11) . . ?
C6 C5 N11 119.5(11) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(13) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 121.6(14) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C10 C9 C14 116.8(12) . . ?
C10 C9 N11 122.3(12) . . ?
C14 C9 N11 120.5(11) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 123.9(14) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(13) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C15 119.6(14) . . ?
C13 C12 C11 116.7(13) . . ?
C13 C12 C15 123.7(15) . . ?
C12 C13 H13 118.2 . . ?
C12 C13 C14 123.6(13) . . ?
C14 C13 H13 118.2 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.5(12) . . ?
C13 C14 H14 120.2 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 118.4(9) . . ?
C17 C16 N11 124.5(10) . . ?
N11 C16 C20 116.8(10) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(10) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 N1 124.8(9) . . ?
N5 C18 C17 126.4(9) . . ?
N5 C18 N1 108.8(8) . . ?
C20 C19 N3 126.5(11) . . ?
N5 C19 C20 124.5(10) . . ?
N5 C19 N3 108.9(9) . . ?
C16 C20 H20 122.3 . . ?
C19 C20 C16 115.5(11) . . ?
C19 C20 H20 122.3 . . ?
C22 C21 H21 128.3 . . ?
C22 C21 N1 103.5(10) . . ?
N1 C21 H21 128.3 . . ?
C21 C22 H22 125.8 . . ?
C21 C22 N2 108.4(11) . . ?
N2 C22 H22 125.8 . . ?
N1 C23 Fe1 112.8(8) . . ?
N2 C23 Fe1 141.8(9) . . ?
N2 C23 N1 105.3(9) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
N3 C25 Fe1 116.6(8) . . ?
N4 C25 Fe1 144.2(9) . . ?
N4 C25 N3 99.0(9) . . ?
C27 C26 H26 126.5 . . ?
C27 C26 N3 107.0(12) . . ?
N3 C26 H26 126.5 . . ?
C26 C27 H27 127.3 . . ?
C26 C27 N4 105.5(13) . . ?
N4 C27 H27 127.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
N7 C29 Fe1 144.0(8) . . ?
N7 C29 N8 102.5(8) . . ?
N8 C29 Fe1 113.5(8) . . ?
C31 C30 H30 126.4 . . ?
C31 C30 N7 107.2(12) . . ?
N7 C30 H30 126.4 . . ?
C30 C31 H31 127.2 . . ?
C30 C31 N8 105.7(11) . . ?
N8 C31 H31 127.2 . . ?
N9 C32 Fe1 113.5(8) . . ?
N10 C32 Fe1 141.6(8) . . ?
N10 C32 N9 104.5(10) . . ?
C34 C33 H33 128.7 . . ?
C34 C33 N9 102.5(10) . . ?
N9 C33 H33 128.7 . . ?
C33 C34 H34 125.0 . . ?
C33 C34 N10 110.0(11) . . ?
N10 C34 H34 125.0 . . ?
C36 C35 H35 121.6 . . ?
C39 C35 H35 121.6 . . ?
C39 C35 C36 116.9(9) . . ?
N6 C36 C35 123.0(9) . . ?
N6 C36 N9 109.7(9) . . ?
N9 C36 C35 127.3(10) . . ?
N6 C37 C38 123.1(10) . . ?
N6 C37 N8 111.2(9) . . ?
N8 C37 C38 125.7(10) . . ?
C37 C38 H38 121.9 . . ?
C39 C38 C37 116.1(10) . . ?
C39 C38 H38 121.9 . . ?
C35 C39 C38 122.4(9) . . ?
C35 C39 C40 117.3(9) . . ?
C38 C39 C40 120.4(9) . . ?
O1 C40 C39 115.0(11) . . ?
O2 C40 C39 121.1(9) . . ?
O2 C40 O1 124.0(10) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
F10 F10 F10 85.5(5) 8_656 7_666 ?
F10 F10 P3 51.7(7) 7_666 7_666 ?
F10 F10 P3 51.7(7) 8_656 7_666 ?
F12 F10 F10 86.9(14) 8_656 8_656 ?
F12 F10 F10 84.8(14) 8_656 7_666 ?
F12 F10 P3 52.0(7) 8_656 7_666 ?
P3 F10 F10 73.7(8) . 7_666 ?
P3 F10 F10 73.7(8) . 8_656 ?
P3 F10 F12 151.9(12) . 8_656 ?
P3 F10 P3 100.0(9) . 7_666 ?
P3 F12 F10 73.7(9) . 7_666 ?
P4 F13 F14 51.2(6) . 4_665 ?
F14 F14 F13 77.8(18) 3_645 3_645 ?
F14 F14 F13 103.9(9) 4_665 3_645 ?
F14 F14 F14 89.996(6) 3_645 4_665 ?
P4 F14 F13 58.5(10) . 3_645 ?
P4 F14 F14 54.5(4) . 3_645 ?
P4 F14 F14 54.5(4) . 4_665 ?
C25 Fe1 C23 156.9(5) . . ?
C25 Fe1 C29 93.1(5) . . ?
C25 Fe1 C32 87.5(5) . . ?
C25 Fe1 N5 79.1(4) . . ?
C29 Fe1 C23 93.8(4) . . ?
C29 Fe1 C32 158.1(4) . . ?
C32 Fe1 C23 94.2(4) . . ?
N5 Fe1 C23 78.0(4) . . ?
N5 Fe1 C29 100.4(4) . . ?
N5 Fe1 C32 101.2(4) . . ?
N6 Fe1 C23 99.3(4) . . ?
N6 Fe1 C25 103.6(4) . . ?
N6 Fe1 C29 78.9(4) . . ?
N6 Fe1 C32 79.7(4) . . ?
N6 Fe1 N5 177.2(4) . . ?
C21 N1 C18 130.3(9) . . ?
C23 N1 C18 117.5(8) . . ?
C23 N1 C21 112.0(9) . . ?
C22 N2 C24 122.4(10) . . ?
C23 N2 C22 110.6(10) . . ?
C23 N2 C24 126.9(10) . . ?
C25 N3 C19 114.4(9) . . ?
C26 N3 C19 131.6(11) . . ?
C26 N3 C25 113.2(10) . . ?
C25 N4 C27 115.1(10) . . ?
C25 N4 C28 124.3(10) . . ?
C27 N4 C28 120.1(11) . . ?
C18 N5 C19 116.2(8) . . ?
C18 N5 Fe1 122.9(7) . . ?
C19 N5 Fe1 120.9(6) . . ?
C36 N6 Fe1 121.2(7) . . ?
C37 N6 C36 118.5(9) . . ?
C37 N6 Fe1 120.2(7) . . ?
C29 N7 C30 113.2(9) . . ?
C29 N7 C42 123.6(10) . . ?
C30 N7 C42 123.0(11) . . ?
C31 N8 C29 111.4(9) . . ?
C37 N8 C29 116.1(9) . . ?
C37 N8 C31 132.5(10) . . ?
C32 N9 C33 112.3(9) . . ?
C32 N9 C36 115.8(9) . . ?
C36 N9 C33 131.4(9) . . ?
C32 N10 C34 110.7(10) . . ?
C32 N10 C41 126.8(10) . . ?
C34 N10 C41 122.1(11) . . ?
C5 N11 C9 114.0(9) . . ?
C16 N11 C5 121.3(9) . . ?
C16 N11 C9 124.5(9) . . ?
C40 O1 H1 109.5 . . ?
F1 P1 F3 86.6(6) . . ?
F1 P1 F4 177.6(6) . . ?
F2 P1 F1 91.5(6) . . ?
F2 P1 F3 89.4(6) . . ?
F2 P1 F4 88.6(5) . . ?
F2 P1 F6 89.8(7) . . ?
F3 P1 F4 91.0(5) . . ?
F5 P1 F1 88.5(6) . . ?
F5 P1 F2 178.6(7) . . ?
F5 P1 F3 89.2(6) . . ?
F5 P1 F4 91.3(6) . . ?
F5 P1 F6 91.6(7) . . ?
F6 P1 F1 96.4(6) . . ?
F6 P1 F3 176.9(6) . . ?
F6 P1 F4 85.9(5) . . ?
F7 P2 F9 86.4(10) . 2_665 ?
F7 P2 F9 86.4(10) . . ?
F7 P2 F9 86.4(10) . 3_655 ?
F7 P2 F9 86.4(10) . 4_565 ?
F8 P2 F7 180.0 . . ?
F8 P2 F9 93.6(10) . 2_665 ?
F8 P2 F9 93.6(10) . 4_565 ?
F8 P2 F9 93.6(10) . 3_655 ?
F8 P2 F9 93.6(10) . . ?
F9 P2 F9 89.77(13) 2_665 4_565 ?
F9 P2 F9 89.77(13) 2_665 3_655 ?
F9 P2 F9 173(2) 3_655 4_565 ?
F9 P2 F9 173(2) 2_665 . ?
F9 P2 F9 89.77(13) 3_655 . ?
F9 P2 F9 89.77(13) 4_565 . ?
F10 P3 F10 54.6(5) 2_655 8_656 ?
F10 P3 F10 70.4(10) 7_666 8_656 ?
F10 P3 F10 54.6(5) . 8_656 ?
F10 P3 F10 89.7(12) . 2_655 ?
F10 P3 F10 54.6(5) . 7_666 ?
F10 P3 F10 54.6(5) 2_655 7_666 ?
F10 P3 F12 90.8(10) . . ?
F10 P3 F12 88.6(10) 2_655 . ?
F10 P3 F12 88.6(10) . 2_655 ?
F10 P3 F12 90.8(10) 2_655 2_655 ?
F11 P3 F10 178.7(10) 2_655 . ?
F11 P3 F10 124.9(9) . 7_666 ?
F11 P3 F10 124.9(9) 2_655 8_656 ?
F11 P3 F10 178.7(10) . 2_655 ?
F11 P3 F10 124.2(8) 2_655 7_666 ?
F11 P3 F10 124.2(8) . 8_656 ?
F11 P3 F10 89.1(8) . . ?
F11 P3 F10 89.1(8) 2_655 2_655 ?
F11 P3 F11 92.2(13) . 2_655 ?
F11 P3 F12 92.0(10) 2_655 2_655 ?
F11 P3 F12 88.7(9) . 2_655 ?
F11 P3 F12 88.7(9) 2_655 . ?
F11 P3 F12 92.0(10) . . ?
F12 P3 F10 124.7(9) 2_655 7_666 ?
F12 P3 F10 54.4(7) . 7_666 ?
F12 P3 F10 54.4(7) 2_655 8_656 ?
F12 P3 F10 124.7(9) . 8_656 ?
F12 P3 F12 179.1(13) . 2_655 ?
F13 P4 F13 74.0(7) . 4_665 ?
F13 P4 F13 116.6(16) . 2_755 ?
F13 P4 F13 74.0(7) 3_645 2_755 ?
F13 P4 F13 74.0(7) 2_755 4_665 ?
F13 P4 F13 74.0(7) . 3_645 ?
F13 P4 F13 116.6(16) 3_645 4_665 ?
F14 P4 F13 70.3(12) . 3_645 ?
F14 P4 F13 70.3(12) 2_755 4_665 ?
F14 P4 F13 70.3(12) 4_665 . ?
F14 P4 F13 159(2) 3_645 . ?
F14 P4 F13 126(2) 2_755 . ?
F14 P4 F13 90.5(16) 2_755 2_755 ?
F14 P4 F13 159(2) 2_755 3_645 ?
F14 P4 F13 159(2) 4_665 2_755 ?
F14 P4 F13 90.5(16) 4_665 4_665 ?
F14 P4 F13 70.3(12) 3_645 2_755 ?
F14 P4 F13 159(2) . 4_665 ?
F14 P4 F13 126(2) . 2_755 ?
F14 P4 F13 90.5(16) . . ?
F14 P4 F13 126(2) 4_665 3_645 ?
F14 P4 F13 90.5(16) 3_645 3_645 ?
F14 P4 F13 126(2) 3_645 4_665 ?
F14 P4 F14 71.1(8) 2_755 3_645 ?
F14 P4 F14 71.1(8) 3_645 . ?
F14 P4 F14 71.1(8) 4_665 . ?
F14 P4 F14 110.6(16) 4_665 3_645 ?
F14 P4 F14 110.6(16) 2_755 . ?
F14 P4 F14 71.1(8) 2_755 4_665 ?
F15 P5 F15 92.0(2) . 7_665 ?
F15 P5 F15 92.0(2) 7_665 2_655 ?
F15 P5 F15 92.0(2) 8_655 2_655 ?
F15 P5 F15 158.2(12) 8_655 7_665 ?
F15 P5 F15 158.2(12) . 2_655 ?
F15 P5 F15 92.0(2) . 8_655 ?
F15 P5 F16 70.9(7) 8_655 2_655 ?
F15 P5 F16 85.1(9) 8_655 7_665 ?
F15 P5 F16 130.7(10) 2_655 8_655 ?
F15 P5 F16 76.1(9) 2_655 2_655 ?
F15 P5 F16 76.1(9) . . ?
F15 P5 F16 70.9(7) 2_655 7_665 ?
F15 P5 F16 130.7(10) . 7_665 ?
F15 P5 F16 70.9(7) . 8_655 ?
F15 P5 F16 76.1(9) 7_665 7_665 ?
F15 P5 F16 85.1(9) . 2_655 ?
F15 P5 F16 85.1(9) 7_665 8_655 ?
F15 P5 F16 85.1(9) 2_655 . ?
F15 P5 F16 130.7(10) 7_665 2_655 ?
F15 P5 F16 130.7(10) 8_655 . ?
F15 P5 F16 70.9(7) 7_665 . ?
F15 P5 F16 76.1(9) 8_655 8_655 ?
F16 P5 F16 138.2(8) . 8_655 ?
F16 P5 F16 138.2(8) 7_665 2_655 ?
F16 P5 F16 138.2(8) 8_655 2_655 ?
F16 P5 F16 138.2(8) . 7_665 ?
F16 P5 F16 60.6(12) 8_655 7_665 ?
F16 P5 F16 60.6(12) . 2_655 ?
P5 F16 F16 59.7(6) . 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.525(17) . ?
C2 C3 1.366(19) . ?
C2 C7 1.348(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.348(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(14) . ?
C5 C6 1.343(15) . ?
C5 N11 1.409(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.422(18) . ?
C7 H7 0.9300 . ?
C9 C10 1.309(15) . ?
C9 C14 1.409(15) . ?
C9 N11 1.416(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.437(19) . ?
C12 C13 1.296(16) . ?
C12 C15 1.534(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(15) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.368(14) . ?
C16 C20 1.440(14) . ?
C16 N11 1.382(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.329(13) . ?
C18 N1 1.409(12) . ?
C18 N5 1.289(11) . ?
C19 C20 1.367(14) . ?
C19 N3 1.418(13) . ?
C19 N5 1.357(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.345(15) . ?
C21 N1 1.394(13) . ?
C22 H22 0.9300 . ?
C22 N2 1.389(14) . ?
C23 Fe1 1.978(11) . ?
C23 N1 1.350(12) . ?
C23 N2 1.304(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 N2 1.456(14) . ?
C25 Fe1 1.905(12) . ?
C25 N3 1.389(13) . ?
C25 N4 1.335(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.306(18) . ?
C26 N3 1.361(15) . ?
C27 H27 0.9300 . ?
C27 N4 1.379(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 N4 1.498(14) . ?
C29 Fe1 1.944(10) . ?
C29 N7 1.341(13) . ?
C29 N8 1.382(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.347(16) . ?
C30 N7 1.359(15) . ?
C31 H31 0.9300 . ?
C31 N8 1.384(14) . ?
C32 Fe1 1.948(12) . ?
C32 N9 1.394(12) . ?
C32 N10 1.314(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(15) . ?
C33 N9 1.404(13) . ?
C34 H34 0.9300 . ?
C34 N10 1.394(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.407(13) . ?
C35 C39 1.349(13) . ?
C36 N6 1.340(12) . ?
C36 N9 1.402(12) . ?
C37 C38 1.401(13) . ?
C37 N6 1.330(12) . ?
C37 N8 1.351(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.399(13) . ?
C39 C40 1.524(14) . ?
C40 O1 1.257(12) . ?
C40 O2 1.249(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 N10 1.432(14) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 N7 1.477(14) . ?
F1 P1 1.545(9) . ?
F2 P1 1.537(9) . ?
F3 P1 1.549(9) . ?
F4 P1 1.561(8) . ?
F5 P1 1.534(9) . ?
F6 P1 1.544(9) . ?
F7 P2 1.47(2) . ?
F8 P2 1.43(3) . ?
F9 P2 1.80(3) . ?
F10 F10 1.70(2) 8_656 ?
F10 F10 1.70(2) 7_666 ?
F10 F12 1.70(2) 8_656 ?
F10 P3 1.641(16) . ?
F10 P3 2.008(18) 7_666 ?
F11 P3 1.590(16) . ?
F12 P3 1.648(15) . ?
F13 F14 1.78(3) 4_665 ?
F13 P4 1.608(17) . ?
F14 F14 1.71(2) 4_665 ?
F14 F14 1.71(2) 3_645 ?
F14 P4 1.469(14) . ?
Fe1 N5 1.913(7) . ?
Fe1 N6 1.892(8) . ?
O1 H1 0.8200 . ?
P5 F15 1.557(11) 7_665 ?
P5 F15 1.557(11) 2_655 ?
P5 F15 1.557(11) 8_655 ?
P5 F15 1.557(11) . ?
P5 F16 1.574(13) . ?
P5 F16 1.574(13) 2_655 ?
P5 F16 1.574(13) 8_655 ?
P5 F16 1.574(13) 7_665 ?
F16 F16 1.59(3) 2_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl1 0.82 2.09 2.728(8) 135.0 7_666 yes
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
C1 C2 C3 C4 -178.7(15) . . . . ?
C1 C2 C7 C6 176.5(15) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C2 C7 C6 -2(3) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C3 C4 C5 N11 175.3(12) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C4 C5 N11 C9 -62.4(15) . . . . ?
C4 C5 N11 C16 122.5(12) . . . . ?
C5 C6 C7 C2 3(3) . . . . ?
C6 C5 N11 C9 112.6(13) . . . . ?
C6 C5 N11 C16 -62.5(16) . . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C9 C14 C13 5.4(17) . . . . ?
C10 C9 N11 C5 -66.1(15) . . . . ?
C10 C9 N11 C16 108.8(14) . . . . ?
C10 C11 C12 C13 -0.3(19) . . . . ?
C10 C11 C12 C15 -178.9(12) . . . . ?
C11 C12 C13 C14 -0.4(19) . . . . ?
C12 C13 C14 C9 -2.2(18) . . . . ?
C14 C9 C10 C11 -6.4(19) . . . . ?
C14 C9 N11 C5 121.3(12) . . . . ?
C14 C9 N11 C16 -63.7(15) . . . . ?
C15 C12 C13 C14 178.1(12) . . . . ?
C16 C17 C18 N1 177.9(9) . . . . ?
C16 C17 C18 N5 -3.1(18) . . . . ?
C17 C16 C20 C19 -3.6(16) . . . . ?
C17 C16 N11 C5 -16.9(17) . . . . ?
C17 C16 N11 C9 168.5(11) . . . . ?
C17 C18 N1 C21 2.0(18) . . . . ?
C17 C18 N1 C23 177.2(10) . . . . ?
C17 C18 N5 C19 0.3(17) . . . . ?
C17 C18 N5 Fe1 -178.0(9) . . . . ?
C20 C16 C17 C18 4.7(16) . . . . ?
C20 C16 N11 C5 156.9(10) . . . . ?
C20 C16 N11 C9 -17.7(16) . . . . ?
C20 C19 N3 C25 -177.8(12) . . . . ?
C20 C19 N3 C26 -9(2) . . . . ?
C20 C19 N5 C18 0.8(17) . . . . ?
C20 C19 N5 Fe1 179.1(9) . . . . ?
C21 C22 N2 C23 2.0(15) . . . . ?
C21 C22 N2 C24 179.9(11) . . . . ?
C22 C21 N1 C18 177.6(11) . . . . ?
C22 C21 N1 C23 2.3(13) . . . . ?
C23 Fe1 N6 C36 89.1(8) . . . . ?
C23 Fe1 N6 C37 -88.5(8) . . . . ?
C25 Fe1 N6 C36 -88.2(8) . . . . ?
C25 Fe1 N6 C37 94.1(8) . . . . ?
C26 C27 N4 C25 4(3) . . . . ?
C26 C27 N4 C28 176.6(16) . . . . ?
C27 C26 N3 C19 -170.1(17) . . . . ?
C27 C26 N3 C25 -2(2) . . . . ?
C29 Fe1 N6 C36 -178.7(8) . . . . ?
C29 Fe1 N6 C37 3.6(8) . . . . ?
C30 C31 N8 C29 1.4(14) . . . . ?
C30 C31 N8 C37 178.7(11) . . . . ?
C31 C30 N7 C29 -1.3(16) . . . . ?
C31 C30 N7 C42 -175.7(12) . . . . ?
C32 Fe1 N6 C36 -3.4(8) . . . . ?
C32 Fe1 N6 C37 178.9(8) . . . . ?
C33 C34 N10 C32 1.7(15) . . . . ?
C33 C34 N10 C41 175.3(11) . . . . ?
C34 C33 N9 C32 -0.6(13) . . . . ?
C34 C33 N9 C36 -171.5(10) . . . . ?
C35 C36 N6 C37 2.1(14) . . . . ?
C35 C36 N6 Fe1 -175.6(7) . . . . ?
C35 C36 N9 C32 177.3(10) . . . . ?
C35 C36 N9 C33 -12.0(17) . . . . ?
C35 C39 C40 O1 178.3(10) . . . . ?
C35 C39 C40 O2 -0.6(14) . . . . ?
C36 C35 C39 C38 1.6(15) . . . . ?
C36 C35 C39 C40 -178.5(9) . . . . ?
C37 C38 C39 C35 -0.9(15) . . . . ?
C37 C38 C39 C40 179.2(9) . . . . ?
C38 C37 N6 C36 -1.3(15) . . . . ?
C38 C37 N6 Fe1 176.5(7) . . . . ?
C38 C37 N8 C29 -178.5(10) . . . . ?
C38 C37 N8 C31 4.4(19) . . . . ?
C38 C39 C40 O1 -1.8(14) . . . . ?
C38 C39 C40 O2 179.3(9) . . . . ?
C39 C35 C36 N6 -2.3(15) . . . . ?
C39 C35 C36 N9 178.0(9) . . . . ?
F10 F10 P3 F10 -45.0(5) 8_656 . . 2_655 ?
F10 F10 P3 F10 -90.0(10) 8_656 . . 7_666 ?
F10 F10 P3 F10 90.0(10) 7_666 . . 8_656 ?
F10 F10 P3 F10 45.0(5) 7_666 . . 2_655 ?
F10 F10 P3 F11 134.5(10) 8_656 . . . ?
F10 F10 P3 F11 -135.5(12) 7_666 . . . ?
F10 F10 P3 F12 45.8(10) 8_656 . . 2_655 ?
F10 F10 P3 F12 -43.6(12) 7_666 . . . ?
F10 F10 P3 F12 -133.6(11) 8_656 . . . ?
F10 F10 P3 F12 135.8(12) 7_666 . . 2_655 ?
F10 F12 P3 F10 -2.2(17) 7_666 . . 8_656 ?
F10 F12 P3 F10 43.7(10) 7_666 . . . ?
F10 F12 P3 F10 -46.0(11) 7_666 . . 2_655 ?
F10 F12 P3 F11 132.8(11) 7_666 . . . ?
F10 F12 P3 F11 -135.1(11) 7_666 . . 2_655 ?
F12 F10 P3 F10 3(2) 8_656 . . 2_655 ?
F12 F10 P3 F10 48(3) 8_656 . . 8_656 ?
F12 F10 P3 F10 -42(2) 8_656 . . 7_666 ?
F12 F10 P3 F11 -177(3) 8_656 . . . ?
F12 F10 P3 F12 -85(3) 8_656 . . . ?
F12 F10 P3 F12 94(3) 8_656 . . 2_655 ?
F13 F14 P4 F13 72.7(11) 3_645 . . . ?
F13 F14 P4 F13 113(4) 3_645 . . 4_665 ?
F13 F14 P4 F13 -51.4(14) 3_645 . . 2_755 ?
F13 F14 P4 F14 -98(2) 3_645 . . 3_645 ?
F13 F14 P4 F14 -158(2) 3_645 . . 2_755 ?
F13 F14 P4 F14 142(2) 3_645 . . 4_665 ?
F14 F13 P4 F13 -97(2) 4_665 . . 4_665 ?
F14 F13 P4 F13 138.9(19) 4_665 . . 3_645 ?
F14 F13 P4 F13 -158.8(19) 4_665 . . 2_755 ?
F14 F13 P4 F14 -46.6(18) 4_665 . . 2_755 ?
F14 F13 P4 F14 69.6(10) 4_665 . . . ?
F14 F13 P4 F14 96(4) 4_665 . . 3_645 ?
F14 F14 P4 F13 170.4(15) 3_645 . . . ?
F14 F14 P4 F13 167(2) 4_665 . . 2_755 ?
F14 F14 P4 F13 46.3(14) 3_645 . . 2_755 ?
F14 F14 P4 F13 -149(4) 3_645 . . 4_665 ?
F14 F14 P4 F13 -28(3) 4_665 . . 4_665 ?
F14 F14 P4 F13 -68.9(16) 4_665 . . . ?
F14 F14 P4 F13 -142(2) 4_665 . . 3_645 ?
F14 F14 P4 F13 98(2) 3_645 . . 3_645 ?
F14 F14 P4 F14 -60.3(5) 3_645 . . 2_755 ?
F14 F14 P4 F14 -120.7(10) 3_645 . . 4_665 ?
F14 F14 P4 F14 60.3(5) 4_665 . . 2_755 ?
F14 F14 P4 F14 120.7(10) 4_665 . . 3_645 ?
Fe1 C23 N1 C18 2.0(12) . . . . ?
Fe1 C23 N1 C21 178.0(7) . . . . ?
Fe1 C23 N2 C22 -179.1(10) . . . . ?
Fe1 C23 N2 C24 3(2) . . . . ?
Fe1 C25 N3 C19 -1.8(14) . . . . ?
Fe1 C25 N3 C26 -172.3(12) . . . . ?
Fe1 C25 N4 C27 169.3(16) . . . . ?
Fe1 C25 N4 C28 -3(3) . . . . ?
Fe1 C29 N7 C30 -178.5(12) . . . . ?
Fe1 C29 N7 C42 -4(2) . . . . ?
Fe1 C29 N8 C31 178.3(8) . . . . ?
Fe1 C29 N8 C37 0.5(12) . . . . ?
Fe1 C32 N9 C33 -172.5(7) . . . . ?
Fe1 C32 N9 C36 -0.1(11) . . . . ?
Fe1 C32 N10 C34 169.4(11) . . . . ?
Fe1 C32 N10 C41 -4(2) . . . . ?
N1 C18 N5 C19 179.4(9) . . . . ?
N1 C18 N5 Fe1 1.1(12) . . . . ?
N1 C21 C22 N2 -2.5(14) . . . . ?
N1 C23 N2 C22 -0.5(13) . . . . ?
N1 C23 N2 C24 -178.3(11) . . . . ?
N2 C23 N1 C18 -177.1(9) . . . . ?
N2 C23 N1 C21 -1.1(12) . . . . ?
N3 C19 C20 C16 179.2(11) . . . . ?
N3 C19 N5 C18 -177.7(9) . . . . ?
N3 C19 N5 Fe1 0.6(13) . . . . ?
N3 C25 N4 C27 -4.6(19) . . . . ?
N3 C25 N4 C28 -176.8(13) . . . . ?
N3 C26 C27 N4 -1(3) . . . . ?
N4 C25 N3 C19 174.3(11) . . . . ?
N4 C25 N3 C26 3.7(16) . . . . ?
N5 C18 N1 C21 -177.1(10) . . . . ?
N5 C18 N1 C23 -2.0(13) . . . . ?
N5 C19 C20 C16 0.9(18) . . . . ?
N5 C19 N3 C25 0.7(15) . . . . ?
N5 C19 N3 C26 169.1(16) . . . . ?
N6 C36 N9 C32 -2.4(12) . . . . ?
N6 C36 N9 C33 168.3(10) . . . . ?
N6 C37 C38 C39 0.6(15) . . . . ?
N6 C37 N8 C29 2.2(13) . . . . ?
N6 C37 N8 C31 -175.0(11) . . . . ?
N7 C29 N8 C31 -2.1(13) . . . . ?
N7 C29 N8 C37 -179.8(9) . . . . ?
N7 C30 C31 N8 -0.1(15) . . . . ?
N8 C29 N7 C30 2.1(13) . . . . ?
N8 C29 N7 C42 176.5(11) . . . . ?
N8 C37 C38 C39 -178.6(9) . . . . ?
N8 C37 N6 C36 178.1(8) . . . . ?
N8 C37 N6 Fe1 -4.2(11) . . . . ?
N9 C32 N10 C34 -1.9(13) . . . . ?
N9 C32 N10 C41 -175.2(11) . . . . ?
N9 C33 C34 N10 -0.6(14) . . . . ?
N9 C36 N6 C37 -178.2(8) . . . . ?
N9 C36 N6 Fe1 4.1(11) . . . . ?
N10 C32 N9 C33 1.6(12) . . . . ?
N10 C32 N9 C36 174.0(9) . . . . ?
N11 C5 C6 C7 -177.6(12) . . . . ?
N11 C9 C10 C11 -179.2(11) . . . . ?
N11 C9 C14 C13 178.3(10) . . . . ?
N11 C16 C17 C18 178.4(10) . . . . ?
N11 C16 C20 C19 -177.8(10) . . . . ?
P3 F10 P3 F10 0.002(3) 7_666 . . 2_655 ?
P3 F10 P3 F10 -45.0(5) 7_666 . . 7_666 ?
P3 F10 P3 F10 45.0(5) 7_666 . . 8_656 ?
P3 F10 P3 F11 179.5(10) 7_666 . . . ?
P3 F10 P3 F12 -88.6(10) 7_666 . . . ?
P3 F10 P3 F12 90.8(10) 7_666 . . 2_655 ?
F15 P5 F16 F16 -170.7(15) 7_665 . . 2_655 ?
F15 P5 F16 F16 -76.9(13) 2_655 . . 2_655 ?
F15 P5 F16 F16 92.1(14) . . . 2_655 ?
F15 P5 F16 F16 11.6(19) 8_655 . . 2_655 ?
F16 P5 F16 F16 130.81(17) 8_655 . . 2_655 ?
F16 P5 F16 F16 -130.81(17) 7_665 . . 2_655 ?
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 0.000 0.000 0.000 30.2 3.7 ?
2 0.250 0.250 0.831 856.5 43.9 ?
3 0.000 0.500 0.000 30.2 3.7 ?
4 -0.250 0.750 0.169 856.5 43.9 ?
5 0.122 0.154 0.337 25.4 3.4 ?
6 0.154 0.378 0.337 25.4 3.4 ?
7 0.346 0.122 0.337 25.4 3.4 ?
8 0.378 0.346 0.337 25.4 3.4 ?
9 0.500 0.500 0.000 30.2 3.7 ?
10 0.500 1.000 0.000 30.2 3.7 ?
11 0.622 0.654 0.663 25.4 3.4 ?
12 0.654 0.878 0.663 25.4 3.4 ?
13 0.846 0.622 0.663 25.4 3.4 ?
14 0.878 0.846 0.663 25.4 3.4 ?
