#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:46:00 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706641.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_7706641
loop_
_publ_author_name
'Abucayon, Erwin G.'
'Chu, Jia-Min'
'Ayala, Megan'
'Khade, Rahul L.'
'Zhang, Yong'
'Richter-Addo, George B'
_publ_section_title
;
 Insight into the preferential N-binding versus O-binding of
 nitrosoarenes to ferrous and ferric heme centers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3487
_journal_page_last               3498
_journal_paper_doi               10.1039/d0dt03604h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H46 Fe N6 O, F6 Sb, [C H2 Cl2]'
_chemical_formula_sum            'C56 H46 F6 Fe N6 O Sb'
_chemical_formula_weight         1110.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4336(11)
_cell_length_b                   15.7973(8)
_cell_length_c                   16.4555(8)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.31
_cell_volume                     5522.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2015c)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             2252
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10138
_refine_ls_number_restraints     1157
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0636
_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)+(0.0520P)²+20.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7048
_reflns_number_total             10138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03604h3.cif
_cod_data_source_block           18306a_sq
_cod_depositor_comments
'Adding full bibliography for 7706639--7706641.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706641
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 178 electrons were
found in a volume of 809Å³ in 4 voids per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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_min   0.833
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Fe1 Fe 0.22312(4) 0.32954(5) 0.31272(4) 0.0378(2) Uani 1 1 d . . . . .
O1 O 0.30044(18) 0.3181(2) 0.3855(2) 0.0421(9) Uani 1 1 d . . . . .
N1 N 0.1706(2) 0.4040(3) 0.3807(2) 0.0421(10) Uani 1 1 d . . . . .
N2 N 0.1682(2) 0.2285(3) 0.3406(2) 0.0408(10) Uani 1 1 d . . . . .
N3 N 0.2408(2) 0.2617(3) 0.2116(2) 0.0388(10) Uani 1 1 d . . . . .
N4 N 0.2439(2) 0.4375(3) 0.2519(2) 0.0379(10) Uani 1 1 d . . . . .
N5 N 0.3161(2) 0.3874(3) 0.4299(2) 0.0424(10) Uani 1 1 d . . . . .
N6 N 0.5469(3) 0.3935(3) 0.6119(3) 0.0566(13) Uani 1 1 d . . . . .
C1 C 0.1800(3) 0.4899(3) 0.3950(3) 0.0441(13) Uani 1 1 d . . . . .
C2 C 0.1470(3) 0.5161(4) 0.4608(3) 0.0513(14) Uani 1 1 d . . . . .
H2 H 0.145325 0.571897 0.481869 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1186(3) 0.4474(4) 0.4876(3) 0.0507(14) Uani 1 1 d . . . . .
H3 H 0.093471 0.445746 0.530909 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1336(3) 0.3771(4) 0.4383(3) 0.0445(13) Uani 1 1 d . . . . .
C5 C 0.1159(3) 0.2939(4) 0.4513(3) 0.0451(13) Uani 1 1 d . . . . .
C6 C 0.1317(3) 0.2252(4) 0.4044(3) 0.0455(13) Uani 1 1 d . . . . .
C7 C 0.1117(3) 0.1399(4) 0.4146(3) 0.0530(15) Uani 1 1 d . . . . .
H7 H 0.086794 0.120340 0.454449 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1346(3) 0.0922(4) 0.3571(3) 0.0531(15) Uani 1 1 d . . . . .
H8 H 0.128935 0.032986 0.349366 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1690(3) 0.1470(4) 0.3099(3) 0.0459(13) Uani 1 1 d . . . . .
C10 C 0.1971(3) 0.1219(3) 0.2415(3) 0.0432(13) Uani 1 1 d . . . . .
C11 C 0.2295(3) 0.1767(3) 0.1955(3) 0.0400(12) Uani 1 1 d . . . . .
C12 C 0.2531(3) 0.1538(4) 0.1201(3) 0.0445(13) Uani 1 1 d . . . . .
H12 H 0.250539 0.099548 0.094884 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2791(3) 0.2230(3) 0.0926(3) 0.0452(13) Uani 1 1 d . . . . .
H13 H 0.299062 0.226572 0.044501 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2719(3) 0.2906(3) 0.1476(3) 0.0384(11) Uani 1 1 d . . . . .
C15 C 0.2912(3) 0.3741(3) 0.1374(3) 0.0393(12) Uani 1 1 d . . . . .
C16 C 0.2780(3) 0.4419(3) 0.1854(3) 0.0376(11) Uani 1 1 d . . . . .
C17 C 0.2963(3) 0.5277(3) 0.1739(3) 0.0417(12) Uani 1 1 d . . . . .
H17 H 0.318974 0.547830 0.132008 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2755(3) 0.5751(3) 0.2332(3) 0.0431(12) Uani 1 1 d . . . . .
H18 H 0.281671 0.634150 0.241409 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2423(3) 0.5194(3) 0.2816(3) 0.0382(11) Uani 1 1 d . . . . .
C20 C 0.2136(3) 0.5441(3) 0.3504(3) 0.0411(12) Uani 1 1 d . . . . .
C21 C 0.0778(3) 0.2771(4) 0.5197(3) 0.0481(14) Uani 1 1 d . . . . .
C22 C 0.1052(3) 0.2298(4) 0.5864(3) 0.0500(14) Uani 1 1 d . . . . .
H22 H 0.145779 0.205781 0.586271 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0722(3) 0.2178(5) 0.6539(3) 0.0618(17) Uani 1 1 d . . . . .
H23 H 0.091058 0.185703 0.699467 0.074 Uiso 1 1 calc R U . . .
C24 C 0.0136(4) 0.2514(7) 0.6556(4) 0.085(2) Uani 1 1 d . . . . .
C25 C -0.0132(4) 0.2977(7) 0.5892(5) 0.098(3) Uani 1 1 d . . . . .
H25 H -0.053649 0.322123 0.589527 0.117 Uiso 1 1 calc R U . . .
C26 C 0.0185(3) 0.3092(6) 0.5216(4) 0.077(2) Uani 1 1 d . . . . .
H26 H -0.001358 0.339855 0.475682 0.093 Uiso 1 1 calc R U . . .
C27 C -0.0193(5) 0.2364(9) 0.7317(6) 0.134(5) Uani 1 1 d . . . . .
H27A H -0.064826 0.243477 0.717065 0.202 Uiso 1 1 d R U . . .
H27B H -0.003755 0.277231 0.774392 0.202 Uiso 1 1 d R U . . .
H27C H -0.010383 0.178760 0.752077 0.202 Uiso 1 1 d R U . . .
C28 C 0.1878(3) 0.0325(4) 0.2126(3) 0.0453(13) Uani 1 1 d . . . . .
C29 C 0.2382(3) -0.0215(4) 0.2043(3) 0.0533(14) Uani 1 1 d . . . . .
H29 H 0.279976 -0.001967 0.219672 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2284(3) -0.1029(4) 0.1741(3) 0.0536(14) Uani 1 1 d . . . . .
H30 H 0.263501 -0.138312 0.168878 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1676(3) -0.1334(4) 0.1514(3) 0.0542(14) Uani 1 1 d . . . . .
C32 C 0.1176(3) -0.0810(4) 0.1610(3) 0.0534(14) Uani 1 1 d . . . . .
H32 H 0.075888 -0.101268 0.146945 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1271(3) 0.0016(4) 0.1911(3) 0.0488(13) Uani 1 1 d . . . . .
H33 H 0.091970 0.036673 0.196900 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1561(4) -0.2213(4) 0.1168(4) 0.0652(19) Uani 1 1 d . . . . .
H34A H 0.149603 -0.218402 0.056759 0.098 Uiso 1 1 d R U . . .
H34B H 0.118618 -0.245269 0.136230 0.098 Uiso 1 1 d R U . . .
H34C H 0.192609 -0.257195 0.134793 0.098 Uiso 1 1 d R U . . .
C35 C 0.3276(3) 0.3910(3) 0.0669(3) 0.0415(12) Uani 1 1 d . . . . .
C36 C 0.3919(3) 0.4046(4) 0.0812(4) 0.0504(14) Uani 1 1 d . . . . .
H36 H 0.412681 0.405489 0.135823 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4266(3) 0.4172(4) 0.0156(4) 0.0580(15) Uani 1 1 d . . . . .
H37 H 0.470778 0.425839 0.026530 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3975(3) 0.4172(4) -0.0645(4) 0.0551(15) Uani 1 1 d . . . . .
C39 C 0.3333(3) 0.4033(3) -0.0781(3) 0.0518(14) Uani 1 1 d . . . . .
H39 H 0.312279 0.402424 -0.132642 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2990(3) 0.3908(3) -0.0134(3) 0.0437(13) Uani 1 1 d . . . . .
H40 H 0.254852 0.381875 -0.024518 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4348(4) 0.4310(4) -0.1360(4) 0.073(2) Uani 1 1 d . . . . .
H41A H 0.419979 0.391568 -0.180376 0.110 Uiso 1 1 d R U . . .
H41B H 0.479552 0.420875 -0.117669 0.110 Uiso 1 1 d R U . . .
H41C H 0.428880 0.489268 -0.155843 0.110 Uiso 1 1 d R U . . .
C42 C 0.2226(3) 0.6335(3) 0.3792(3) 0.0474(13) Uani 1 1 d . . . . .
C43 C 0.2575(3) 0.6516(4) 0.4543(3) 0.0495(14) Uani 1 1 d . . . . .
H43 H 0.272655 0.606673 0.490004 0.059 Uiso 1 1 calc R U . . .
C44 C 0.2703(3) 0.7350(4) 0.4778(4) 0.0605(16) Uani 1 1 d . . . . .
H44 H 0.294290 0.746220 0.529461 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2493(4) 0.8014(4) 0.4282(4) 0.075(2) Uani 1 1 d D . . . .
C46 C 0.2097(4) 0.7838(4) 0.3565(4) 0.079(2) Uani 1 1 d . . . . .
H46 H 0.190218 0.828921 0.324484 0.095 Uiso 1 1 calc R U . . .
C47 C 0.1984(4) 0.7014(4) 0.3314(3) 0.0628(18) Uani 1 1 d . . . . .
H47 H 0.173528 0.690702 0.280218 0.075 Uiso 1 1 calc R U . . .
C48 C 0.252(3) 0.8949(12) 0.457(3) 0.091(10) Uani 0.50(6) 1 d D U P A 1
H48A H 0.221977 0.928364 0.419837 0.136 Uiso 0.50(6) 1 d R U P A 1
H48B H 0.294539 0.917961 0.456455 0.136 Uiso 0.50(6) 1 d R U P A 1
H48C H 0.240801 0.897304 0.512401 0.136 Uiso 0.50(6) 1 d R U P A 1
C48' C 0.276(3) 0.8908(15) 0.449(3) 0.088(10) Uani 0.50(6) 1 d D U P A 2
H48D H 0.285975 0.918202 0.398773 0.131 Uiso 0.50(6) 1 d R U P A 2
H48E H 0.314883 0.886720 0.488319 0.131 Uiso 0.50(6) 1 d R U P A 2
H48F H 0.244960 0.924249 0.473073 0.131 Uiso 0.50(6) 1 d R U P A 2
C49 C 0.3720(3) 0.3831(3) 0.4733(3) 0.0428(12) Uani 1 1 d . . . . .
C50 C 0.3900(3) 0.4534(4) 0.5258(3) 0.0497(14) Uani 1 1 d . . . . .
H50 H 0.361440 0.499204 0.527136 0.060 Uiso 1 1 calc R U . . .
C51 C 0.4458(3) 0.4571(4) 0.5731(4) 0.0532(14) Uani 1 1 d . . . . .
H51 H 0.455909 0.504306 0.608220 0.064 Uiso 1 1 calc R U . . .
C52 C 0.4903(3) 0.3897(4) 0.5706(3) 0.0480(13) Uani 1 1 d . . . . .
C53 C 0.4717(3) 0.3166(4) 0.5195(3) 0.0514(14) Uani 1 1 d . . . . .
H53 H 0.499881 0.270254 0.518474 0.062 Uiso 1 1 calc R U . . .
C54 C 0.4148(3) 0.3141(4) 0.4737(3) 0.0474(13) Uani 1 1 d . . . . .
H54 H 0.403086 0.265549 0.441083 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5673(4) 0.4615(5) 0.6703(5) 0.081(2) Uani 1 1 d . . . . .
H55A H 0.607461 0.484751 0.658265 0.121 Uiso 1 1 d R U . . .
H55B H 0.572468 0.438712 0.726152 0.121 Uiso 1 1 d R U . . .
H55C H 0.535447 0.506374 0.665423 0.121 Uiso 1 1 d R U . . .
C56 C 0.5949(3) 0.3283(6) 0.6033(4) 0.081(2) Uani 1 1 d . . . . .
H56A H 0.606319 0.330128 0.547571 0.121 Uiso 1 1 d R U . . .
H56B H 0.577861 0.272309 0.613570 0.121 Uiso 1 1 d R U . . .
H56C H 0.632331 0.339122 0.642912 0.121 Uiso 1 1 d R U . . .
Sb1 Sb 0.57148(4) 0.29164(6) 0.31836(10) 0.0551(3) Uani 0.872(5) 1 d D . P B 1
F1 F 0.5233(2) 0.2151(2) 0.2506(2) 0.0767(13) Uani 0.872(5) 1 d D U P B 1
F2 F 0.64417(15) 0.2302(2) 0.3081(2) 0.0719(13) Uani 0.872(5) 1 d D U P B 1
F3 F 0.5593(2) 0.2264(2) 0.40968(18) 0.0805(14) Uani 0.872(5) 1 d D U P B 1
F4 F 0.61937(17) 0.3678(2) 0.3877(2) 0.0753(13) Uani 0.872(5) 1 d D U P B 1
F5 F 0.49962(15) 0.3542(2) 0.3311(3) 0.0750(13) Uani 0.872(5) 1 d D U P B 1
F6 F 0.5838(2) 0.3571(2) 0.2281(2) 0.0805(13) Uani 0.872(5) 1 d D U P B 1
Sb1' Sb 0.5761(3) 0.3036(4) 0.2919(5) 0.0551(3) Uani 0.128(5) 1 d D U P B 2
F1' F 0.5328(10) 0.2060(9) 0.2539(11) 0.068(3) Uani 0.128(5) 1 d D U P B 2
F2' F 0.6524(6) 0.2489(13) 0.2861(13) 0.066(3) Uani 0.128(5) 1 d D U P B 2
F3' F 0.5772(10) 0.2661(13) 0.3995(6) 0.073(3) Uani 0.128(5) 1 d D U P B 2
F4' F 0.6193(9) 0.4011(9) 0.3302(14) 0.073(3) Uani 0.128(5) 1 d D U P B 2
F5' F 0.4998(6) 0.3585(13) 0.2977(13) 0.070(3) Uani 0.128(5) 1 d D U P B 2
F6' F 0.5750(10) 0.3411(12) 0.1843(7) 0.073(3) Uani 0.128(5) 1 d D U P B 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'
O O 0.0106 0.0060 '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'
Sb Sb -0.5866 1.5461 '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
O1 Fe1 N4 99.04(16) . . ?
O1 Fe1 N3 102.68(17) . . ?
N4 Fe1 N3 87.94(16) . . ?
O1 Fe1 N1 101.74(17) . . ?
N4 Fe1 N1 87.68(17) . . ?
N3 Fe1 N1 155.57(18) . . ?
O1 Fe1 N2 104.99(17) . . ?
N4 Fe1 N2 155.96(18) . . ?
N3 Fe1 N2 87.02(16) . . ?
N1 Fe1 N2 87.26(18) . . ?
N5 O1 Fe1 113.5(3) . . ?
C4 N1 C1 105.6(4) . . ?
C4 N1 Fe1 127.1(4) . . ?
C1 N1 Fe1 125.0(4) . . ?
C9 N2 C6 106.1(4) . . ?
C9 N2 Fe1 126.9(3) . . ?
C6 N2 Fe1 126.1(4) . . ?
C11 N3 C14 105.2(4) . . ?
C11 N3 Fe1 127.9(3) . . ?
C14 N3 Fe1 126.6(3) . . ?
C19 N4 C16 105.6(4) . . ?
C19 N4 Fe1 126.0(3) . . ?
C16 N4 Fe1 126.3(3) . . ?
C49 N5 O1 113.6(4) . . ?
C52 N6 C55 123.1(6) . . ?
C52 N6 C56 121.8(6) . . ?
C55 N6 C56 115.0(6) . . ?
N1 C1 C20 126.0(5) . . ?
N1 C1 C2 109.6(5) . . ?
C20 C1 C2 124.4(5) . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.2(5) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.0(5) . . ?
N1 C4 C3 109.9(5) . . ?
C5 C4 C3 124.0(5) . . ?
C4 C5 C6 123.9(5) . . ?
C4 C5 C21 117.9(5) . . ?
C6 C5 C21 118.2(5) . . ?
N2 C6 C5 126.1(5) . . ?
N2 C6 C7 109.3(5) . . ?
C5 C6 C7 124.6(5) . . ?
C8 C7 C6 107.5(5) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 125.7(5) . . ?
N2 C9 C8 109.4(5) . . ?
C10 C9 C8 124.9(5) . . ?
C11 C10 C9 123.9(5) . . ?
C11 C10 C28 118.0(5) . . ?
C9 C10 C28 118.0(5) . . ?
N3 C11 C10 125.9(5) . . ?
N3 C11 C12 109.6(4) . . ?
C10 C11 C12 124.4(5) . . ?
C13 C12 C11 107.1(5) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 108.4(5) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
N3 C14 C15 125.3(5) . . ?
N3 C14 C13 109.7(4) . . ?
C15 C14 C13 124.9(5) . . ?
C16 C15 C14 125.1(5) . . ?
C16 C15 C35 118.0(4) . . ?
C14 C15 C35 116.9(4) . . ?
C15 C16 N4 125.3(5) . . ?
C15 C16 C17 125.3(5) . . ?
N4 C16 C17 109.4(4) . . ?
C18 C17 C16 107.9(5) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 107.2(5) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 125.0(5) . . ?
N4 C19 C18 109.9(4) . . ?
C20 C19 C18 125.1(5) . . ?
C1 C20 C19 124.3(5) . . ?
C1 C20 C42 118.0(5) . . ?
C19 C20 C42 117.6(5) . . ?
C26 C21 C22 118.4(5) . . ?
C26 C21 C5 123.3(5) . . ?
C22 C21 C5 118.2(5) . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 121.5(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.6(6) . . ?
C23 C24 C27 118.6(7) . . ?
C25 C24 C27 122.8(8) . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 121.5(7) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 C27 H27A 109.4 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.0(5) . . ?
C33 C28 C10 119.5(6) . . ?
C29 C28 C10 122.5(5) . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 120.6(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 118.3(6) . . ?
C32 C31 C34 120.4(6) . . ?
C30 C31 C34 121.3(6) . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 120.3(6) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C31 C34 H34A 109.4 . . ?
C31 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.6 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 117.9(5) . . ?
C40 C35 C15 121.8(5) . . ?
C36 C35 C15 120.2(5) . . ?
C35 C36 C37 120.7(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 117.9(5) . . ?
C37 C38 C41 121.4(7) . . ?
C39 C38 C41 120.7(6) . . ?
C38 C39 C40 121.1(6) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 121.4(6) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 117.6(5) . . ?
C43 C42 C20 120.6(5) . . ?
C47 C42 C20 121.7(5) . . ?
C42 C43 C44 120.4(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 121.6(6) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 118.0(6) . . ?
C44 C45 C48' 119(2) . . ?
C46 C45 C48' 123(2) . . ?
C44 C45 C48 124(2) . . ?
C46 C45 C48 116(2) . . ?
C47 C46 C45 120.6(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C42 121.4(6) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C45 C48 H48A 109.3 . . ?
C45 C48 H48B 110.7 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 108.4 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48' H48D 109.3 . . ?
C45 C48' H48E 110.2 . . ?
H48D C48' H48E 109.5 . . ?
C45 C48' H48F 108.9 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
N5 C49 C54 125.7(5) . . ?
N5 C49 C50 116.3(5) . . ?
C54 C49 C50 118.0(5) . . ?
C51 C50 C49 122.3(6) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C52 119.8(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
N6 C52 C51 121.6(6) . . ?
N6 C52 C53 120.0(6) . . ?
C51 C52 C53 118.4(5) . . ?
C54 C53 C52 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 121.0(5) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
N6 C55 H55A 109.6 . . ?
N6 C55 H55B 109.4 . . ?
H55A C55 H55B 109.5 . . ?
N6 C55 H55C 109.4 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 H56A 109.4 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F6 Sb1 F1 90.49(15) . . ?
F6 Sb1 F2 90.45(15) . . ?
F1 Sb1 F2 90.67(14) . . ?
F6 Sb1 F5 90.12(15) . . ?
F1 Sb1 F5 90.59(15) . . ?
F2 Sb1 F5 178.62(16) . . ?
F6 Sb1 F3 179.60(17) . . ?
F1 Sb1 F3 89.91(15) . . ?
F2 Sb1 F3 89.59(15) . . ?
F5 Sb1 F3 89.83(15) . . ?
F6 Sb1 F4 90.29(15) . . ?
F1 Sb1 F4 179.18(18) . . ?
F2 Sb1 F4 89.57(14) . . ?
F5 Sb1 F4 89.16(14) . . ?
F3 Sb1 F4 89.30(15) . . ?
F6' Sb1' F5' 90.0(2) . . ?
F6' Sb1' F1' 90.1(2) . . ?
F5' Sb1' F1' 90.1(2) . . ?
F6' Sb1' F2' 90.0(2) . . ?
F5' Sb1' F2' 179.9(3) . . ?
F1' Sb1' F2' 90.0(2) . . ?
F6' Sb1' F4' 90.1(2) . . ?
F5' Sb1' F4' 89.9(2) . . ?
F1' Sb1' F4' 179.8(3) . . ?
F2' Sb1' F4' 89.9(2) . . ?
F6' Sb1' F3' 180.0(3) . . ?
F5' Sb1' F3' 90.0(2) . . ?
F1' Sb1' F3' 90.0(2) . . ?
F2' Sb1' F3' 90.0(2) . . ?
F4' Sb1' F3' 89.9(2) . . ?
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 O1 1.920(4) . ?
Fe1 N4 2.055(4) . ?
Fe1 N3 2.056(4) . ?
Fe1 N1 2.058(4) . ?
Fe1 N2 2.071(4) . ?
O1 N5 1.334(5) . ?
N1 C4 1.382(6) . ?
N1 C1 1.387(7) . ?
N2 C9 1.384(7) . ?
N2 C6 1.391(7) . ?
N3 C11 1.383(7) . ?
N3 C14 1.396(6) . ?
N4 C19 1.385(6) . ?
N4 C16 1.397(6) . ?
N5 C49 1.313(7) . ?
N6 C52 1.312(7) . ?
N6 C55 1.469(8) . ?
N6 C56 1.475(9) . ?
C1 C20 1.389(7) . ?
C1 C2 1.432(7) . ?
C2 C3 1.345(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C5 C6 1.399(8) . ?
C5 C21 1.500(7) . ?
C6 C7 1.431(8) . ?
C7 C8 1.352(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(7) . ?
C10 C11 1.394(7) . ?
C10 C28 1.494(7) . ?
C11 C12 1.447(7) . ?
C12 C13 1.334(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(7) . ?
C15 C16 1.382(7) . ?
C15 C35 1.504(7) . ?
C16 C17 1.430(7) . ?
C17 C18 1.351(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.435(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(7) . ?
C20 C42 1.494(7) . ?
C21 C26 1.372(9) . ?
C21 C22 1.391(8) . ?
C22 C23 1.407(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(11) . ?
C24 C27 1.535(9) . ?
C25 C26 1.388(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.391(8) . ?
C28 C29 1.397(9) . ?
C29 C30 1.385(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(9) . ?
C31 C34 1.508(8) . ?
C32 C33 1.401(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.381(7) . ?
C35 C36 1.384(8) . ?
C36 C37 1.403(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(9) . ?
C38 C41 1.522(8) . ?
C39 C40 1.385(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.387(8) . ?
C42 C47 1.389(8) . ?
C43 C44 1.391(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(10) . ?
C45 C48' 1.547(12) . ?
C45 C48 1.548(12) . ?
C46 C47 1.378(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49 C54 1.425(8) . ?
C49 C50 1.429(7) . ?
C50 C51 1.339(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.434(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.452(8) . ?
C53 C54 1.347(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Sb1 F6 1.858(2) . ?
Sb1 F1 1.862(2) . ?
Sb1 F2 1.862(2) . ?
Sb1 F5 1.865(2) . ?
Sb1 F3 1.869(2) . ?
Sb1 F4 1.869(2) . ?
Sb1' F6' 1.864(3) . ?
Sb1' F5' 1.864(3) . ?
Sb1' F1' 1.864(3) . ?
Sb1' F2' 1.864(3) . ?
Sb1' F4' 1.864(3) . ?
Sb1' F3' 1.865(3) . ?
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
C13 H13 N5 0.95 2.67 3.378(7) 131.9 4_565 yes
C18 H18 F2^a 0.95 2.42 3.122(6) 130.9 2_655 yes
C50 H50 F4^a 0.95 2.53 3.181(6) 126.0 3_666 yes
C51 H51 F4^a 0.95 2.59 3.202(7) 122.3 3_666 yes
C51 H51 F5^a 0.95 2.58 3.500(7) 163.3 3_666 yes
C53 H53 F3^a 0.95 2.43 3.118(7) 129.0 . yes
C55 H55C F5^a 0.98 2.33 3.244(9) 154.8 3_666 yes
C56 H56B F1^a 0.98 2.68 3.112(8) 107.0 4_566 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
Fe1 O1 N5 C49 -173.3(3) . . . . ?
C4 N1 C1 C20 -178.5(6) . . . . ?
Fe1 N1 C1 C20 18.0(8) . . . . ?
C4 N1 C1 C2 -1.4(6) . . . . ?
Fe1 N1 C1 C2 -164.9(4) . . . . ?
N1 C1 C2 C3 1.0(7) . . . . ?
C20 C1 C2 C3 178.2(6) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 N1 C4 C5 -175.1(6) . . . . ?
Fe1 N1 C4 C5 -12.0(8) . . . . ?
C1 N1 C4 C3 1.3(6) . . . . ?
Fe1 N1 C4 C3 164.4(4) . . . . ?
C2 C3 C4 N1 -0.7(7) . . . . ?
C2 C3 C4 C5 175.7(6) . . . . ?
N1 C4 C5 C6 -2.6(10) . . . . ?
C3 C4 C5 C6 -178.5(6) . . . . ?
N1 C4 C5 C21 177.2(5) . . . . ?
C3 C4 C5 C21 1.3(9) . . . . ?
C9 N2 C6 C5 -177.3(6) . . . . ?
Fe1 N2 C6 C5 13.1(8) . . . . ?
C9 N2 C6 C7 1.9(6) . . . . ?
Fe1 N2 C6 C7 -167.7(4) . . . . ?
C4 C5 C6 N2 1.9(10) . . . . ?
C21 C5 C6 N2 -177.9(5) . . . . ?
C4 C5 C6 C7 -177.2(6) . . . . ?
C21 C5 C6 C7 3.0(9) . . . . ?
N2 C6 C7 C8 -1.0(7) . . . . ?
C5 C6 C7 C8 178.2(6) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C6 N2 C9 C10 175.8(6) . . . . ?
Fe1 N2 C9 C10 -14.7(8) . . . . ?
C6 N2 C9 C8 -2.0(6) . . . . ?
Fe1 N2 C9 C8 167.5(4) . . . . ?
C7 C8 C9 N2 1.5(7) . . . . ?
C7 C8 C9 C10 -176.3(6) . . . . ?
N2 C9 C10 C11 1.3(10) . . . . ?
C8 C9 C10 C11 178.8(6) . . . . ?
N2 C9 C10 C28 -174.2(5) . . . . ?
C8 C9 C10 C28 3.3(9) . . . . ?
C14 N3 C11 C10 -177.4(6) . . . . ?
Fe1 N3 C11 C10 7.5(8) . . . . ?
C14 N3 C11 C12 -0.9(6) . . . . ?
Fe1 N3 C11 C12 -176.0(4) . . . . ?
C9 C10 C11 N3 2.5(9) . . . . ?
C28 C10 C11 N3 178.0(5) . . . . ?
C9 C10 C11 C12 -173.5(6) . . . . ?
C28 C10 C11 C12 2.1(9) . . . . ?
N3 C11 C12 C13 1.2(7) . . . . ?
C10 C11 C12 C13 177.8(6) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C11 N3 C14 C15 178.1(5) . . . . ?
Fe1 N3 C14 C15 -6.7(8) . . . . ?
C11 N3 C14 C13 0.3(6) . . . . ?
Fe1 N3 C14 C13 175.4(4) . . . . ?
C12 C13 C14 N3 0.5(7) . . . . ?
C12 C13 C14 C15 -177.4(6) . . . . ?
N3 C14 C15 C16 -5.3(9) . . . . ?
C13 C14 C15 C16 172.2(6) . . . . ?
N3 C14 C15 C35 176.5(5) . . . . ?
C13 C14 C15 C35 -6.1(9) . . . . ?
C14 C15 C16 N4 0.5(9) . . . . ?
C35 C15 C16 N4 178.7(5) . . . . ?
C14 C15 C16 C17 -178.4(5) . . . . ?
C35 C15 C16 C17 -0.1(8) . . . . ?
C19 N4 C16 C15 179.9(5) . . . . ?
Fe1 N4 C16 C15 15.8(8) . . . . ?
C19 N4 C16 C17 -1.1(6) . . . . ?
Fe1 N4 C16 C17 -165.2(4) . . . . ?
C15 C16 C17 C18 -179.3(5) . . . . ?
N4 C16 C17 C18 1.6(6) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C16 N4 C19 C20 -178.5(5) . . . . ?
Fe1 N4 C19 C20 -14.4(8) . . . . ?
C16 N4 C19 C18 0.1(6) . . . . ?
Fe1 N4 C19 C18 164.3(4) . . . . ?
C17 C18 C19 N4 0.9(6) . . . . ?
C17 C18 C19 C20 179.5(5) . . . . ?
N1 C1 C20 C19 1.6(9) . . . . ?
C2 C1 C20 C19 -175.2(6) . . . . ?
N1 C1 C20 C42 -175.3(5) . . . . ?
C2 C1 C20 C42 7.9(9) . . . . ?
N4 C19 C20 C1 -3.6(9) . . . . ?
C18 C19 C20 C1 178.0(5) . . . . ?
N4 C19 C20 C42 173.3(5) . . . . ?
C18 C19 C20 C42 -5.1(8) . . . . ?
C4 C5 C21 C26 63.4(8) . . . . ?
C6 C5 C21 C26 -116.8(8) . . . . ?
C4 C5 C21 C22 -113.5(7) . . . . ?
C6 C5 C21 C22 66.3(7) . . . . ?
C26 C21 C22 C23 -1.3(9) . . . . ?
C5 C21 C22 C23 175.7(6) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C22 C23 C24 C27 -179.5(8) . . . . ?
C23 C24 C25 C26 0.8(15) . . . . ?
C27 C24 C25 C26 -179.7(10) . . . . ?
C22 C21 C26 C25 2.2(12) . . . . ?
C5 C21 C26 C25 -174.7(8) . . . . ?
C24 C25 C26 C21 -1.9(15) . . . . ?
C11 C10 C28 C33 -118.4(6) . . . . ?
C9 C10 C28 C33 57.4(7) . . . . ?
C11 C10 C28 C29 60.1(7) . . . . ?
C9 C10 C28 C29 -124.1(6) . . . . ?
C33 C28 C29 C30 1.3(8) . . . . ?
C10 C28 C29 C30 -177.3(5) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?
C29 C30 C31 C34 178.7(5) . . . . ?
C30 C31 C32 C33 1.4(8) . . . . ?
C34 C31 C32 C33 -178.4(5) . . . . ?
C29 C28 C33 C32 -1.0(7) . . . . ?
C10 C28 C33 C32 177.6(5) . . . . ?
C31 C32 C33 C28 -0.4(8) . . . . ?
C16 C15 C35 C40 -105.7(6) . . . . ?
C14 C15 C35 C40 72.7(7) . . . . ?
C16 C15 C35 C36 76.4(7) . . . . ?
C14 C15 C35 C36 -105.2(6) . . . . ?
C40 C35 C36 C37 -0.4(8) . . . . ?
C15 C35 C36 C37 177.5(5) . . . . ?
C35 C36 C37 C38 0.7(9) . . . . ?
C36 C37 C38 C39 -0.8(9) . . . . ?
C36 C37 C38 C41 179.8(6) . . . . ?
C37 C38 C39 C40 0.7(9) . . . . ?
C41 C38 C39 C40 -179.9(5) . . . . ?
C36 C35 C40 C39 0.3(8) . . . . ?
C15 C35 C40 C39 -177.6(5) . . . . ?
C38 C39 C40 C35 -0.5(8) . . . . ?
C1 C20 C42 C43 64.4(8) . . . . ?
C19 C20 C42 C43 -112.7(6) . . . . ?
C1 C20 C42 C47 -117.6(7) . . . . ?
C19 C20 C42 C47 65.3(8) . . . . ?
C47 C42 C43 C44 -3.6(9) . . . . ?
C20 C42 C43 C44 174.4(6) . . . . ?
C42 C43 C44 C45 0.0(10) . . . . ?
C43 C44 C45 C46 5.7(11) . . . . ?
C43 C44 C45 C48' -167(2) . . . . ?
C43 C44 C45 C48 169(2) . . . . ?
C44 C45 C46 C47 -7.9(12) . . . . ?
C48' C45 C46 C47 165(2) . . . . ?
C48 C45 C46 C47 -172(2) . . . . ?
C45 C46 C47 C42 4.4(12) . . . . ?
C43 C42 C47 C46 1.5(10) . . . . ?
C20 C42 C47 C46 -176.6(7) . . . . ?
O1 N5 C49 C54 2.0(7) . . . . ?
O1 N5 C49 C50 -176.6(4) . . . . ?
N5 C49 C50 C51 -179.8(6) . . . . ?
C54 C49 C50 C51 1.6(9) . . . . ?
C49 C50 C51 C52 1.4(9) . . . . ?
C55 N6 C52 C51 6.8(9) . . . . ?
C56 N6 C52 C51 -173.9(6) . . . . ?
C55 N6 C52 C53 -174.4(6) . . . . ?
C56 N6 C52 C53 4.8(9) . . . . ?
C50 C51 C52 N6 175.4(6) . . . . ?
C50 C51 C52 C53 -3.3(9) . . . . ?
N6 C52 C53 C54 -176.6(6) . . . . ?
C51 C52 C53 C54 2.2(9) . . . . ?
C52 C53 C54 C49 0.8(9) . . . . ?
N5 C49 C54 C53 178.8(5) . . . . ?
C50 C49 C54 C53 -2.7(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.000 0.500 347 86 ' '
2 0.583 0.131 0.559 7 0 ' '
3 0.396 0.250 0.235 22 1 ' '
4 0.396 0.249 0.735 22 1 ' '
5 1.000 0.500 0.000 347 86 ' '
6 0.583 0.369 0.060 7 0 ' '
7 0.417 0.631 0.940 8 0 ' '
8 0.604 0.750 0.265 22 1 ' '
9 0.604 0.749 0.765 22 1 ' '
10 0.417 0.869 0.440 8 0 ' '
