#------------------------------------------------------------------------------
#$Date: 2020-10-23 00:19:38 +0300 (Fri, 23 Oct 2020) $
#$Revision: 258546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518159.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_4518159
loop_
_publ_author_name
'Cheng, Shao-Chi'
'Wang, Chi-Hsien'
'Lin, Yi-Chia'
'Tsuchido, Yoshitaka'
'Suzaki, Yuji'
'Sei, Yoshihisa'
'Kuo, Ting-Shen'
'Horie, Masaki'
_publ_section_title
;
 Photoinduced Mechanical Motions of Pseudorotaxane Crystals Composed of
 Azobenzene and Ferrocenyl Groups on an Axle and a Crown Ether Ring
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.0c15171
_journal_year                    2020
_chemical_formula_moiety         'C40 H42 Fe N6 O2, 2(C24 H32 O8), 2(F6 P)'
_chemical_formula_sum            'C88 H106 F12 Fe N6 O18 P2'
_chemical_formula_weight         1881.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                98.403(2)
_cell_angle_beta                 103.009(2)
_cell_angle_gamma                93.923(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3843(7)
_cell_length_b                   11.6552(8)
_cell_length_c                   20.2841(14)
_cell_measurement_reflns_used    7746
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.018
_cell_measurement_theta_min      2.349
_cell_volume                     2353.2(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      199.99
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1465
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49774
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1452 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.9232.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0700
_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)+(0.0862P)²+1.2458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.2009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4370
_reflns_number_total             8321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c15171_si_011.cif
_cod_data_source_block           d20856
_cod_database_code               4518159
_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   0.975
_shelx_estimated_absorpt_t_min   0.902
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), N1(H1A,H1B)
2.c Me refined with riding coordinates:
 C18(H18A,H18B,H18C)
2.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C19(H19), C20(H20),
 C28(H28), C29(H29), C30(H30), C31(H31), C40(H40), C41(H41), C42(H42), C43(H43)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.4174(5) 0.1491(4) 0.9818(3) 0.0439(13) Uani 1 1 d . . . . .
H1 H 0.320531 0.155576 0.964378 0.053 Uiso 1 1 calc R . . . .
C2 C 0.4853(6) 0.1610(4) 1.0511(3) 0.0526(14) Uani 1 1 d . . . . .
H2 H 0.444886 0.177118 1.091436 0.063 Uiso 1 1 calc R . . . .
C3 C 0.6185(6) 0.1472(4) 1.0541(3) 0.0550(15) Uani 1 1 d . . . . .
H3 H 0.690058 0.151092 1.096832 0.066 Uiso 1 1 calc R . . . .
C4 C 0.6346(5) 0.1248(4) 0.9866(3) 0.0507(14) Uani 1 1 d . . . . .
H4 H 0.719816 0.110791 0.973062 0.061 Uiso 1 1 calc R . . . .
C5 C 0.5089(5) 0.1247(4) 0.9407(2) 0.0351(11) Uani 1 1 d . . . . .
C6 C 0.4765(5) 0.1007(4) 0.8647(2) 0.0435(13) Uani 1 1 d . . . . .
H6A H 0.383105 0.065652 0.847578 0.052 Uiso 1 1 calc R . . . .
H6B H 0.534035 0.043147 0.849464 0.052 Uiso 1 1 calc R . . . .
C7 C 0.4471(5) 0.1807(4) 0.7568(2) 0.0419(12) Uani 1 1 d . . . . .
H7A H 0.494540 0.116644 0.739143 0.050 Uiso 1 1 calc R . . . .
H7B H 0.351064 0.153116 0.744587 0.050 Uiso 1 1 calc R . . . .
C8 C 0.4689(5) 0.2838(4) 0.7229(2) 0.0373(11) Uani 1 1 d . . . . .
C9 C 0.5956(5) 0.3278(4) 0.7224(3) 0.0461(13) Uani 1 1 d . . . . .
H9 H 0.670048 0.295760 0.746792 0.055 Uiso 1 1 calc R . . . .
C10 C 0.6160(5) 0.4182(4) 0.6869(2) 0.0449(13) Uani 1 1 d . . . . .
H10 H 0.703529 0.449058 0.687761 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5070(5) 0.4625(4) 0.6502(2) 0.0417(12) Uani 1 1 d . . . . .
C12 C 0.3809(5) 0.4221(5) 0.6520(3) 0.0542(14) Uani 1 1 d . . . . .
H12 H 0.306714 0.456141 0.629052 0.065 Uiso 1 1 calc R . . . .
C13 C 0.3614(5) 0.3317(4) 0.6875(3) 0.0488(13) Uani 1 1 d . . . . .
H13 H 0.273694 0.302447 0.687435 0.059 Uiso 1 1 calc R . . . .
C14 C 0.6315(6) 0.6613(5) 0.5563(3) 0.0522(14) Uani 1 1 d . . . . .
C15 C 0.7572(6) 0.6951(5) 0.5503(3) 0.0693(17) Uani 1 1 d . . . . .
H15 H 0.831048 0.660094 0.572802 0.083 Uiso 1 1 calc R . . . .
C16 C 0.7757(7) 0.7797(5) 0.5118(3) 0.0735(18) Uani 1 1 d . . . . .
H16 H 0.862509 0.804465 0.508140 0.088 Uiso 1 1 calc R . . . .
C17 C 0.6660(6) 0.8289(5) 0.4779(3) 0.0582(15) Uani 1 1 d . . . . .
C18 C 0.5874(7) 0.9696(5) 0.4082(3) 0.0740(18) Uani 1 1 d . . . . .
H18A H 0.620207 1.026633 0.383234 0.111 Uiso 1 1 calc R . . . .
H18B H 0.520824 0.911908 0.376076 0.111 Uiso 1 1 calc R . . . .
H18C H 0.546999 1.009620 0.443168 0.111 Uiso 1 1 calc R . . . .
C19 C 0.5396(6) 0.7946(5) 0.4823(3) 0.0615(16) Uani 1 1 d . . . . .
H19 H 0.465481 0.828147 0.458916 0.074 Uiso 1 1 calc R . . . .
C20 C 0.5221(6) 0.7075(5) 0.5228(3) 0.0573(15) Uani 1 1 d . . . . .
H20 H 0.435768 0.681657 0.526611 0.069 Uiso 1 1 calc R . . . .
C21 C 0.8108(5) 0.4098(4) 0.9369(3) 0.0500(14) Uani 1 1 d . . . . .
H21A H 0.904066 0.443002 0.943546 0.060 Uiso 1 1 calc R . . . .
H21B H 0.795422 0.400113 0.982304 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7186(5) 0.4892(4) 0.9050(3) 0.0533(14) Uani 1 1 d . . . . .
H22A H 0.744078 0.569944 0.930160 0.064 Uiso 1 1 calc R . . . .
H22B H 0.723490 0.488574 0.856801 0.064 Uiso 1 1 calc R . . . .
C23 C 0.4916(5) 0.5209(4) 0.8762(3) 0.0570(15) Uani 1 1 d . . . . .
H23A H 0.479567 0.505598 0.825758 0.068 Uiso 1 1 calc R . . . .
H23B H 0.522388 0.604552 0.892834 0.068 Uiso 1 1 calc R . . . .
C24 C 0.3629(5) 0.4910(4) 0.8943(3) 0.0567(15) Uani 1 1 d . . . . .
H24A H 0.375012 0.506420 0.944757 0.068 Uiso 1 1 calc R . . . .
H24B H 0.295276 0.539693 0.873836 0.068 Uiso 1 1 calc R . . . .
C25 C 0.1853(5) 0.3387(4) 0.8719(3) 0.0466(13) Uani 1 1 d . . . . .
H25A H 0.161620 0.394403 0.908007 0.056 Uiso 1 1 calc R . . . .
H25B H 0.178332 0.260020 0.884564 0.056 Uiso 1 1 calc R . . . .
C26 C 0.0896(5) 0.3390(4) 0.8045(3) 0.0477(13) Uani 1 1 d . . . . .
H26A H -0.002685 0.336258 0.810289 0.057 Uiso 1 1 calc R . . . .
H26B H 0.109120 0.410720 0.786139 0.057 Uiso 1 1 calc R . . . .
C27 C 0.0202(6) 0.2206(5) 0.6939(3) 0.0576(15) Uani 1 1 d . . . . .
C28 C -0.0665(6) 0.2957(6) 0.6687(3) 0.0758(18) Uani 1 1 d . . . . .
H28 H -0.070812 0.367996 0.696246 0.091 Uiso 1 1 calc R . . . .
C29 C -0.1481(8) 0.2668(8) 0.6034(4) 0.106(3) Uani 1 1 d . . . . .
H29 H -0.207864 0.319554 0.586157 0.127 Uiso 1 1 calc R . . . .
C30 C -0.1431(8) 0.1641(8) 0.5640(4) 0.104(3) Uani 1 1 d . . . . .
H30 H -0.199809 0.145549 0.519216 0.124 Uiso 1 1 calc R . . . .
C31 C -0.0578(7) 0.0855(7) 0.5873(4) 0.081(2) Uani 1 1 d . . . . .
H31 H -0.054885 0.013293 0.559276 0.097 Uiso 1 1 calc R . . . .
C32 C 0.0253(6) 0.1154(6) 0.6540(4) 0.0675(17) Uani 1 1 d . . . . .
C33 C 0.0864(7) -0.0778(6) 0.6573(4) 0.086(2) Uani 1 1 d . . . . .
H33A H 0.109758 -0.093914 0.612410 0.103 Uiso 1 1 calc R . . . .
H33B H -0.009179 -0.103537 0.650755 0.103 Uiso 1 1 calc R . . . .
C34 C 0.1682(6) -0.1410(5) 0.7074(4) 0.080(2) Uani 1 1 d . . . . .
H34A H 0.166165 -0.106737 0.754688 0.096 Uiso 1 1 calc R . . . .
H34B H 0.132267 -0.224110 0.698922 0.096 Uiso 1 1 calc R . . . .
C35 C 0.3815(7) -0.1954(6) 0.7412(3) 0.0766(19) Uani 1 1 d . . . . .
H35A H 0.338585 -0.276148 0.734376 0.092 Uiso 1 1 calc R . . . .
H35B H 0.391728 -0.160475 0.789859 0.092 Uiso 1 1 calc R . . . .
C36 C 0.5153(7) -0.1983(5) 0.7260(3) 0.078(2) Uani 1 1 d . . . . .
H36A H 0.569170 -0.246708 0.755507 0.093 Uiso 1 1 calc R . . . .
H36B H 0.505785 -0.233824 0.677539 0.093 Uiso 1 1 calc R . . . .
C37 C 0.7139(7) -0.0830(5) 0.7345(3) 0.0759(19) Uani 1 1 d . . . . .
H37A H 0.718814 -0.130846 0.690801 0.091 Uiso 1 1 calc R . . . .
H37B H 0.763865 -0.118399 0.772668 0.091 Uiso 1 1 calc R . . . .
C38 C 0.7757(6) 0.0383(5) 0.7387(3) 0.0703(18) Uani 1 1 d . . . . .
H38A H 0.869835 0.034864 0.736780 0.084 Uiso 1 1 calc R . . . .
H38B H 0.730241 0.069747 0.697819 0.084 Uiso 1 1 calc R . . . .
C39 C 0.8713(5) 0.1232(4) 0.8571(3) 0.0457(13) Uani 1 1 d . . . . .
C40 C 0.9603(6) 0.0423(5) 0.8688(3) 0.0594(16) Uani 1 1 d . . . . .
H40 H 0.957865 -0.022991 0.834299 0.071 Uiso 1 1 calc R . . . .
C41 C 1.0527(6) 0.0557(5) 0.9302(4) 0.0626(17) Uani 1 1 d . . . . .
H41 H 1.113928 -0.000685 0.937550 0.075 Uiso 1 1 calc R . . . .
C42 C 1.0586(5) 0.1476(5) 0.9807(3) 0.0563(15) Uani 1 1 d . . . . .
H42 H 1.122571 0.154391 1.023047 0.068 Uiso 1 1 calc R . . . .
C43 C 0.9702(5) 0.2326(5) 0.9701(3) 0.0506(14) Uani 1 1 d . . . . .
H43 H 0.973537 0.297338 1.005109 0.061 Uiso 1 1 calc R . . . .
C44 C 0.8781(5) 0.2205(4) 0.9079(3) 0.0426(13) Uani 1 1 d . . . . .
F1 F 0.1045(3) -0.3725(3) 0.78709(19) 0.0812(11) Uani 1 1 d . . . . .
F2 F -0.0665(4) -0.2678(3) 0.7559(2) 0.0943(12) Uani 1 1 d . . . . .
F3 F -0.1368(3) -0.2964(3) 0.8492(2) 0.0863(11) Uani 1 1 d . . . . .
F4 F 0.0339(4) -0.4016(3) 0.87967(18) 0.0848(11) Uani 1 1 d . . . . .
F5 F 0.0705(4) -0.2194(3) 0.8582(2) 0.1011(13) Uani 1 1 d . . . . .
F6 F -0.1026(4) -0.4500(3) 0.7778(2) 0.1001(13) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.000000 1.000000 0.0337(3) Uani 1 2 d S T P . .
N1 N 0.4944(4) 0.2079(3) 0.83360(18) 0.0340(9) Uani 1 1 d . . . . .
H1A H 0.581882 0.236070 0.845218 0.041 Uiso 1 1 calc R . . . .
H1B H 0.447858 0.263788 0.850450 0.041 Uiso 1 1 calc R . . . .
N2 N 0.5118(4) 0.5533(4) 0.6087(2) 0.0509(11) Uani 1 1 d . . . . .
N3 N 0.6230(5) 0.5713(4) 0.5984(2) 0.0561(12) Uani 1 1 d . . . . .
O1 O 0.6954(5) 0.9122(3) 0.4405(2) 0.0771(12) Uani 1 1 d . . . . .
O2 O 0.7873(3) 0.2990(3) 0.89242(17) 0.0439(8) Uani 1 1 d . . . . .
O3 O 0.5871(3) 0.4511(3) 0.90747(17) 0.0450(9) Uani 1 1 d . . . . .
O4 O 0.3195(3) 0.3705(3) 0.86870(16) 0.0423(8) Uani 1 1 d . . . . .
O5 O 0.1052(3) 0.2382(3) 0.75879(19) 0.0529(9) Uani 1 1 d . . . . .
O6 O 0.1130(4) 0.0435(3) 0.6843(2) 0.0690(12) Uani 1 1 d . . . . .
O7 O 0.3007(4) -0.1315(3) 0.6995(2) 0.0761(12) Uani 1 1 d . . . . .
O8 O 0.5809(4) -0.0827(3) 0.7383(2) 0.0661(11) Uani 1 1 d . . . . .
O9 O 0.7711(4) 0.1189(3) 0.79959(19) 0.0532(9) Uani 1 1 d . . . . .
P1 P -0.01702(14) -0.33440(12) 0.81751(8) 0.0539(4) 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'
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
C2 C1 H1 125.8 . . ?
C2 C1 Fe1 70.0(3) . . ?
C5 C1 H1 125.8 . . ?
C5 C1 C2 108.4(4) . . ?
C5 C1 Fe1 69.3(2) . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 H2 125.8 . . ?
C1 C2 Fe1 69.6(3) . . ?
C3 C2 C1 108.3(5) . . ?
C3 C2 H2 125.8 . . ?
C3 C2 Fe1 70.6(3) . . ?
Fe1 C2 H2 125.8 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.2(5) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 H3 125.9 . . ?
C4 C3 Fe1 69.3(3) . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(5) . . ?
C3 C4 Fe1 70.5(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Fe1 69.1(3) . . ?
Fe1 C4 H4 125.8 . . ?
C1 C5 C4 106.7(4) . . ?
C1 C5 C6 125.7(4) . . ?
C1 C5 Fe1 69.9(2) . . ?
C4 C5 C6 127.6(4) . . ?
C4 C5 Fe1 70.0(3) . . ?
C6 C5 Fe1 123.8(3) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 N1 112.9(4) . . ?
H6A C6 H6B 107.8 . . ?
N1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C8 C7 N1 112.7(4) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 C13 118.9(4) . . ?
C13 C8 C7 120.1(4) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 N2 125.7(5) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 N2 114.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 N3 115.4(5) . . ?
C20 C14 C15 121.5(5) . . ?
C20 C14 N3 123.0(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C19 C17 C16 121.3(5) . . ?
O1 C17 C16 114.8(5) . . ?
O1 C17 C19 123.8(6) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
C17 C19 H19 120.8 . . ?
C17 C19 C20 118.5(6) . . ?
C20 C19 H19 120.8 . . ?
C14 C20 C19 119.3(5) . . ?
C14 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
O2 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
O2 C21 C22 108.5(4) . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O3 C22 C21 108.9(4) . . ?
O3 C22 H22A 109.9 . . ?
O3 C22 H22B 109.9 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
O3 C23 H23A 110.0 . . ?
O3 C23 H23B 110.0 . . ?
O3 C23 C24 108.5(4) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O4 C24 C23 108.9(4) . . ?
O4 C24 H24A 109.9 . . ?
O4 C24 H24B 109.9 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
O4 C25 H25A 109.4 . . ?
O4 C25 H25B 109.4 . . ?
O4 C25 C26 111.2(4) . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
O5 C26 C25 107.2(4) . . ?
O5 C26 H26A 110.3 . . ?
O5 C26 H26B 110.3 . . ?
C28 C27 C32 119.7(6) . . ?
C28 C27 O5 125.9(5) . . ?
C32 C27 O5 114.4(6) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(7) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.5(7) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(7) . . ?
C32 C31 H31 121.0 . . ?
C27 C32 C31 120.3(7) . . ?
O6 C32 C27 115.7(6) . . ?
O6 C32 C31 124.0(6) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
O6 C33 H33A 110.2 . . ?
O6 C33 H33B 110.2 . . ?
O6 C33 C34 107.5(6) . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O7 C34 C33 108.6(5) . . ?
O7 C34 H34A 110.0 . . ?
O7 C34 H34B 110.0 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
O7 C35 H35A 109.3 . . ?
O7 C35 H35B 109.3 . . ?
O7 C35 C36 111.8(5) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O8 C36 C35 110.0(5) . . ?
O8 C36 H36A 109.7 . . ?
O8 C36 H36B 109.7 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 C38 110.8(5) . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
O9 C38 C37 115.1(5) . . ?
O9 C38 H38A 108.5 . . ?
O9 C38 H38B 108.5 . . ?
C40 C39 C44 119.3(5) . . ?
O9 C39 C40 126.4(5) . . ?
O9 C39 C44 114.3(4) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(6) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(5) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(5) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 C39 120.4(5) . . ?
O2 C44 C39 116.3(5) . . ?
O2 C44 C43 123.3(5) . . ?
C1 Fe1 C1 180.0 2_657 . ?
C1 Fe1 C2 139.6(2) . 2_657 ?
C1 Fe1 C2 139.6(2) 2_657 . ?
C1 Fe1 C2 40.4(2) 2_657 2_657 ?
C1 Fe1 C2 40.4(2) . . ?
C1 Fe1 C3 112.6(2) 2_657 . ?
C1 Fe1 C3 67.4(2) 2_657 2_657 ?
C1 Fe1 C3 112.6(2) . 2_657 ?
C1 Fe1 C3 67.4(2) . . ?
C1 Fe1 C4 67.9(2) 2_657 2_657 ?
C1 Fe1 C4 67.9(2) . . ?
C1 Fe1 C4 112.1(2) . 2_657 ?
C1 Fe1 C4 112.1(2) 2_657 . ?
C2 Fe1 C2 180.0 . 2_657 ?
C2 Fe1 C3 39.8(2) . . ?
C2 Fe1 C3 140.2(2) . 2_657 ?
C2 Fe1 C3 140.2(2) 2_657 . ?
C2 Fe1 C3 39.8(2) 2_657 2_657 ?
C3 Fe1 C3 180.0 2_657 . ?
C4 Fe1 C2 112.4(2) . 2_657 ?
C4 Fe1 C2 67.6(2) 2_657 2_657 ?
C4 Fe1 C2 67.6(2) . . ?
C4 Fe1 C2 112.4(2) 2_657 . ?
C4 Fe1 C3 139.8(2) . 2_657 ?
C4 Fe1 C3 139.8(2) 2_657 . ?
C4 Fe1 C3 40.2(2) . . ?
C4 Fe1 C3 40.2(2) 2_657 2_657 ?
C4 Fe1 C4 180.0(2) . 2_657 ?
C5 Fe1 C1 40.75(17) . . ?
C5 Fe1 C1 139.25(17) . 2_657 ?
C5 Fe1 C1 139.25(17) 2_657 . ?
C5 Fe1 C1 40.75(17) 2_657 2_657 ?
C5 Fe1 C2 111.51(18) 2_657 . ?
C5 Fe1 C2 111.51(18) . 2_657 ?
C5 Fe1 C2 68.49(18) . . ?
C5 Fe1 C2 68.49(18) 2_657 2_657 ?
C5 Fe1 C3 111.64(19) . 2_657 ?
C5 Fe1 C3 68.4(2) . . ?
C5 Fe1 C3 68.4(2) 2_657 2_657 ?
C5 Fe1 C3 111.64(19) 2_657 . ?
C5 Fe1 C4 139.06(18) . 2_657 ?
C5 Fe1 C4 139.06(19) 2_657 . ?
C5 Fe1 C4 40.94(18) 2_657 2_657 ?
C5 Fe1 C4 40.94(18) . . ?
C5 Fe1 C5 180.0 2_657 . ?
C6 N1 C7 110.5(3) . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
N3 N2 C11 111.4(4) . . ?
N2 N3 C14 113.1(5) . . ?
C17 O1 C18 116.8(5) . . ?
C44 O2 C21 116.6(4) . . ?
C22 O3 C23 112.5(4) . . ?
C24 O4 C25 112.9(3) . . ?
C27 O5 C26 115.7(4) . . ?
C32 O6 C33 116.5(5) . . ?
C35 O7 C34 112.0(5) . . ?
C37 O8 C36 111.7(4) . . ?
C39 O9 C38 117.7(4) . . ?
F2 P1 F1 90.71(19) . . ?
F2 P1 F3 90.2(2) . . ?
F2 P1 F4 179.6(2) . . ?
F3 P1 F1 179.0(2) . . ?
F3 P1 F4 90.18(19) . . ?
F4 P1 F1 88.95(19) . . ?
F5 P1 F1 89.5(2) . . ?
F5 P1 F2 89.0(2) . . ?
F5 P1 F3 90.0(2) . . ?
F5 P1 F4 90.8(2) . . ?
F6 P1 F1 90.1(2) . . ?
F6 P1 F2 91.9(2) . . ?
F6 P1 F3 90.3(2) . . ?
F6 P1 F4 88.2(2) . . ?
F6 P1 F5 179.0(3) . . ?
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 H1 1.0000 . ?
C1 C2 1.407(7) . ?
C1 C5 1.414(6) . ?
C1 Fe1 2.035(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.393(7) . ?
C2 Fe1 2.040(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.406(7) . ?
C3 Fe1 2.053(5) . ?
C4 H4 1.0000 . ?
C4 C5 1.422(7) . ?
C4 Fe1 2.038(5) . ?
C5 C6 1.483(6) . ?
C5 Fe1 2.027(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1 1.498(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(6) . ?
C7 N1 1.502(6) . ?
C8 C9 1.382(6) . ?
C8 C13 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 C12 1.372(7) . ?
C11 N2 1.449(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(7) . ?
C14 C20 1.374(7) . ?
C14 N3 1.455(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(8) . ?
C17 C19 1.372(7) . ?
C17 O1 1.375(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O1 1.427(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(7) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.487(7) . ?
C21 O2 1.435(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 O3 1.421(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.496(7) . ?
C23 O3 1.423(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O4 1.428(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.499(7) . ?
C25 O4 1.437(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O5 1.429(6) . ?
C27 C28 1.367(8) . ?
C27 C32 1.378(8) . ?
C27 O5 1.388(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.350(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(9) . ?
C32 O6 1.383(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.487(9) . ?
C33 O6 1.424(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O7 1.419(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.491(8) . ?
C35 O7 1.387(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O8 1.429(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.495(8) . ?
C37 O8 1.400(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O9 1.451(6) . ?
C39 C40 1.373(7) . ?
C39 C44 1.402(7) . ?
C39 O9 1.370(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.357(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.403(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(7) . ?
C44 O2 1.376(5) . ?
F1 P1 1.586(3) . ?
F2 P1 1.575(4) . ?
F3 P1 1.583(3) . ?
F4 P1 1.590(3) . ?
F5 P1 1.573(4) . ?
F6 P1 1.565(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 N3 1.229(5) . ?
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 0.500 0.500 169.2 47.0 ?
