#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:26:47 +0300 (Thu, 05 May 2022) $
#$Revision: 274966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566275.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_1566275
loop_
_publ_author_name
'Kunde, Tom'
'Pausch, Tobias'
'Guńka, Piotr A'
'Krzyżanowski, Maurycy'
'Kasprzak, Artur'
'Schmidt, Bernd M.'
_publ_section_title
;
 Fast, solvent-free synthesis of ferrocene-containing organic cages
 via dynamic covalent chemistry in the solid state.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2877
_journal_page_last               2883
_journal_paper_doi               10.1039/d1sc06372c
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C69 H75 Cl9 Fe3 N6 O0.39'
_chemical_formula_weight         1481.20
_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
_atom_sites_solution_primary     shelxt
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                97.399(2)
_cell_angle_beta                 93.732(2)
_cell_angle_gamma                113.532(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1378(3)
_cell_length_b                   16.3059(3)
_cell_length_c                   19.0267(3)
_cell_measurement_reflns_used    20985
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7580
_cell_measurement_theta_min      2.9840
_cell_volume                     3675.33(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.452
_diffrn_reflns_theta_min         2.361
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00056(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14936
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+2.2232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10962
_reflns_number_total             14936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06372c2.cif
_cod_data_source_block           pms2_auto_sq
_cod_depositor_comments
'Adding full bibliography for 1566274--1566277.cif.'
_cod_original_cell_volume        3675.33(13)
_cod_database_code               1566275
_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.
;
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
Fe1 Fe 0.42138(5) 0.52437(4) 0.66608(3) 0.04230(15) Uani 1 1 d . . . . .
Fe2 Fe 0.73810(5) 0.50204(4) 0.95759(4) 0.04898(17) Uani 1 1 d . . . . .
Fe3 Fe 0.95015(5) 0.52187(4) 0.64324(4) 0.04799(17) Uani 1 1 d . . . . .
Cl4 Cl -0.00127(10) 0.07266(7) 0.84497(6) 0.0630(3) Uani 1 1 d . . . . .
Cl6 Cl -0.04424(11) 0.23393(8) 0.87767(6) 0.0668(3) Uani 1 1 d . . . . .
Cl7 Cl 0.13032(10) 0.23478(8) 0.79075(6) 0.0655(3) Uani 1 1 d . . . . .
Cl8 Cl 0.17202(11) 0.25127(8) 0.50731(6) 0.0703(3) Uani 1 1 d . . . . .
Cl10 Cl 0.02185(13) 0.09693(8) 0.56115(9) 0.0854(4) Uani 1 1 d . . . . .
Cl11 Cl -0.02561(14) 0.25434(9) 0.56514(8) 0.0827(4) Uani 1 1 d . . . . .
Cl12 Cl 0.51497(15) 0.20960(13) 1.01618(9) 0.0987(5) Uani 1 1 d . . . . .
Cl14 Cl 0.7237(2) 0.27886(15) 1.10823(9) 0.1377(9) Uani 1 1 d . . . . .
Cl15 Cl 0.63249(18) 0.09662(12) 1.03232(11) 0.1094(6) Uani 1 1 d . . . . .
N2 N 0.6812(3) 0.7452(3) 0.6591(2) 0.0633(10) Uani 1 1 d . . . . .
N40 N 0.7632(3) 0.7517(2) 0.99282(17) 0.0472(7) Uani 1 1 d . . . . .
N68 N 0.3034(3) 0.2680(2) 0.68964(18) 0.0526(8) Uani 1 1 d . . . . .
N76 N 0.7218(3) 0.2743(2) 0.55800(18) 0.0540(8) Uani 1 1 d . . . . .
N84 N 0.7008(3) 0.2533(2) 0.87708(18) 0.0474(7) Uani 1 1 d . . . . .
C5 C 0.0590(4) 0.1923(3) 0.8621(2) 0.0547(10) Uani 1 1 d . . . . .
H5 H 0.114538 0.213069 0.906158 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0814(5) 0.2147(3) 0.5715(3) 0.0667(13) Uani 1 1 d . . . . .
H9 H 0.125533 0.239776 0.620063 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6470(5) 0.2071(4) 1.0298(3) 0.0772(14) Uani 1 1 d . . . . .
H13 H 0.688353 0.228664 0.988791 0.093 Uiso 1 1 calc R U . . .
C24 C 0.9834(4) 0.8362(2) 0.8130(2) 0.0492(9) Uani 1 1 d . . . . .
C25 C 0.9442(3) 0.8321(2) 0.8804(2) 0.0474(9) Uani 1 1 d . . . . .
C26 C 0.8400(4) 0.8344(2) 0.8888(2) 0.0484(9) Uani 1 1 d . . . . .
C27 C 0.7714(4) 0.8364(2) 0.8293(2) 0.0506(10) Uani 1 1 d . . . . .
C28 C 0.8113(4) 0.8407(2) 0.7621(2) 0.0537(11) Uani 1 1 d . . . . .
C29 C 0.9167(4) 0.8399(2) 0.7544(2) 0.0523(10) Uani 1 1 d . . . . .
C33 C 1.0707(4) 0.6070(3) 0.7226(4) 0.0815(18) Uani 1 1 d . . . . .
C35 C 1.0079(4) 0.5234(3) 0.7459(2) 0.0620(12) Uani 1 1 d . . . . .
H35 H 0.963936 0.515847 0.787405 0.074 Uiso 1 1 calc R U . . .
C36 C 1.0195(3) 0.4531(3) 0.6998(2) 0.0487(9) Uani 1 1 d . . . . .
H36 H 0.984159 0.386939 0.702422 0.058 Uiso 1 1 calc R U . . .
C37 C 1.0879(4) 0.4930(3) 0.6482(3) 0.0581(11) Uani 1 1 d . . . . .
H37 H 1.109757 0.459768 0.608307 0.070 Uiso 1 1 calc R U . . .
C38 C 1.1195(4) 0.5875(4) 0.6627(4) 0.0810(18) Uani 1 1 d . . . . .
H38 H 1.168309 0.632925 0.635111 0.097 Uiso 1 1 calc R U . . .
C39 C 0.8044(4) 0.8362(3) 0.9628(2) 0.0492(9) Uani 1 1 d . . . . .
H39A H 0.869167 0.881539 0.996139 0.059 Uiso 1 1 calc R U . . .
H39B H 0.744909 0.858901 0.962447 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7076(3) 0.6781(3) 0.9505(2) 0.0442(8) Uani 1 1 d . . . . .
H41 H 0.692760 0.679392 0.901176 0.053 Uiso 1 1 calc R U . . .
C42 C 0.6652(3) 0.5902(2) 0.9760(2) 0.0425(8) Uani 1 1 d . . . . .
C43 C 0.6972(3) 0.5691(3) 1.0414(2) 0.0458(8) Uani 1 1 d . . . . .
H43 H 0.751251 0.613656 1.081971 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6411(4) 0.4734(3) 1.0395(2) 0.0508(9) Uani 1 1 d . . . . .
H44 H 0.648706 0.439319 1.078191 0.061 Uiso 1 1 calc R U . . .
C45 C 0.5735(3) 0.4356(2) 0.9723(2) 0.0435(8) Uani 1 1 d . . . . .
H45 H 0.525421 0.369719 0.955250 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5875(3) 0.5055(2) 0.9332(2) 0.0430(8) Uani 1 1 d . . . . .
H46 H 0.550031 0.498194 0.883936 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7381(4) 0.8408(3) 0.6973(2) 0.0611(12) Uani 1 1 d . . . . .
H47A H 0.682092 0.863635 0.712166 0.073 Uiso 1 1 calc R U . . .
H47B H 0.784287 0.880265 0.665682 0.073 Uiso 1 1 calc R U . . .
C49 C 0.5780(4) 0.7159(3) 0.6432(2) 0.0585(11) Uani 1 1 d . . . . .
H49 H 0.542643 0.756008 0.653479 0.070 Uiso 1 1 calc R U . . .
C50 C 0.5092(4) 0.6222(3) 0.6091(2) 0.0486(9) Uani 1 1 d . . . . .
C51 C 0.3924(4) 0.5891(3) 0.5857(2) 0.0507(9) Uani 1 1 d . . . . .
H51 H 0.346780 0.625704 0.586901 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3529(3) 0.4950(3) 0.5605(2) 0.0491(9) Uani 1 1 d . . . . .
H52 H 0.273654 0.453397 0.541396 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4421(3) 0.4688(3) 0.5678(2) 0.0456(8) Uani 1 1 d . . . . .
H53 H 0.437381 0.405964 0.554271 0.055 Uiso 1 1 calc R U . . .
C54 C 0.5399(3) 0.5467(3) 0.5985(2) 0.0477(9) Uani 1 1 d . . . . .
H54 H 0.616483 0.548875 0.609440 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6582(4) 0.8370(3) 0.8381(2) 0.0565(10) Uani 1 1 d . . . . .
H55A H 0.625364 0.799914 0.874820 0.068 Uiso 1 1 calc R U . . .
H55B H 0.608357 0.807937 0.792445 0.068 Uiso 1 1 calc R U . . .
C56 C 0.6614(4) 0.9313(3) 0.8596(3) 0.0623(11) Uani 1 1 d . . . . .
H56A H 0.692781 0.968414 0.823207 0.094 Uiso 1 1 calc R U . . .
H56B H 0.708189 0.959847 0.905689 0.094 Uiso 1 1 calc R U . . .
H56C H 0.585274 0.926404 0.863654 0.094 Uiso 1 1 calc R U . . .
C57 C 1.0171(3) 0.8274(3) 0.9435(2) 0.0484(9) Uani 1 1 d . . . . .
H57A H 1.058203 0.790809 0.926720 0.058 Uiso 1 1 calc R U . . .
H57B H 0.968700 0.796224 0.978211 0.058 Uiso 1 1 calc R U . . .
C58 C 1.1017(4) 0.9219(3) 0.9814(2) 0.0564(10) Uani 1 1 d . . . . .
H58A H 1.149032 0.953447 0.947114 0.085 Uiso 1 1 calc R U . . .
H58B H 1.148692 0.915233 1.020508 0.085 Uiso 1 1 calc R U . . .
H58C H 1.061360 0.957120 1.000677 0.085 Uiso 1 1 calc R U . . .
C59 C 0.9587(4) 0.8441(3) 0.6815(2) 0.0599(11) Uani 1 1 d . . . . .
H59A H 0.894107 0.811706 0.643734 0.072 Uiso 1 1 calc R U . . .
H59B H 1.009145 0.812514 0.677862 0.072 Uiso 1 1 calc R U . . .
C60 C 1.0216(4) 0.9419(3) 0.6686(2) 0.0641(12) Uani 1 1 d . . . . .
H60A H 1.044474 0.940913 0.620582 0.096 Uiso 1 1 calc R U . . .
H60B H 1.088016 0.973367 0.704193 0.096 Uiso 1 1 calc R U . . .
H60C H 0.972332 0.973836 0.672692 0.096 Uiso 1 1 calc R U . . .
C61 C 0.4224(4) 0.1752(2) 0.6843(2) 0.0519(10) Uani 1 1 d . . . . .
C62 C 0.4816(4) 0.1777(2) 0.6253(2) 0.0525(10) Uani 1 1 d . . . . .
C63 C 0.5865(4) 0.1743(2) 0.6330(2) 0.0498(9) Uani 1 1 d . . . . .
C64 C 0.6351(4) 0.1723(2) 0.7009(2) 0.0499(9) Uani 1 1 d . . . . .
C65 C 0.5756(4) 0.1696(2) 0.7595(2) 0.0495(9) Uani 1 1 d . . . . .
C66 C 0.4692(4) 0.1730(2) 0.7520(2) 0.0486(9) Uani 1 1 d . . . . .
C67 C 0.3080(4) 0.1786(3) 0.6757(2) 0.0591(11) Uani 1 1 d . . . . .
H67A H 0.272350 0.149924 0.626209 0.071 Uiso 1 1 calc R U . . .
H67B H 0.261467 0.140574 0.707988 0.071 Uiso 1 1 calc R U . . .
C69 C 0.3937(4) 0.3385(3) 0.7101(2) 0.0511(9) Uani 1 1 d . . . . .
H69 H 0.462831 0.332639 0.712442 0.061 Uiso 1 1 calc R U . . .
C70 C 0.3943(3) 0.4283(3) 0.7300(2) 0.0479(9) Uani 1 1 d . . . . .
C71 C 0.4929(4) 0.5090(3) 0.7588(2) 0.0516(9) Uani 1 1 d . . . . .
H71 H 0.570677 0.513004 0.768215 0.062 Uiso 1 1 calc R U . . .
C72 C 0.4598(4) 0.5819(3) 0.7718(2) 0.0540(10) Uani 1 1 d . . . . .
H72 H 0.510563 0.646527 0.791396 0.065 Uiso 1 1 calc R U . . .
C73 C 0.3411(4) 0.5471(3) 0.7515(2) 0.0544(10) Uani 1 1 d . . . . .
H73 H 0.294755 0.583068 0.754069 0.065 Uiso 1 1 calc R U . . .
C74 C 0.3022(3) 0.4534(3) 0.7257(2) 0.0499(9) Uani 1 1 d . . . . .
H74 H 0.222913 0.411504 0.706760 0.060 Uiso 1 1 calc R U . . .
C75 C 0.6532(4) 0.1820(3) 0.5705(2) 0.0564(10) Uani 1 1 d . . . . .
H75A H 0.703336 0.150928 0.577438 0.068 Uiso 1 1 calc R U . . .
H75B H 0.600349 0.148510 0.526673 0.068 Uiso 1 1 calc R U . . .
C77 C 0.7300(3) 0.3412(2) 0.6028(2) 0.0467(9) Uani 1 1 d . . . . .
H77 H 0.693752 0.329873 0.644345 0.056 Uiso 1 1 calc R U . . .
C78 C 0.7922(3) 0.4349(2) 0.5942(2) 0.0464(9) Uani 1 1 d . . . . .
C79 C 0.8651(4) 0.4696(3) 0.5425(3) 0.0558(10) Uani 1 1 d . . . . .
H79 H 0.884532 0.432739 0.503850 0.067 Uiso 1 1 calc R U . . .
C80 C 0.9038(4) 0.5653(3) 0.5550(3) 0.0632(12) Uani 1 1 d . . . . .
H80 H 0.956043 0.607711 0.526869 0.076 Uiso 1 1 calc R U . . .
C81 C 0.8572(3) 0.5909(3) 0.6144(3) 0.0604(12) Uani 1 1 d . . . . .
H81 H 0.870477 0.654291 0.635390 0.073 Uiso 1 1 calc R U . . .
C82 C 0.7890(3) 0.5111(3) 0.6391(3) 0.0514(10) Uani 1 1 d . . . . .
H82 H 0.745535 0.508272 0.680660 0.062 Uiso 1 1 calc R U . . .
C83 C 0.6275(4) 0.1666(3) 0.8323(2) 0.0513(9) Uani 1 1 d . . . . .
H83A H 0.565934 0.134394 0.859350 0.062 Uiso 1 1 calc R U . . .
H83B H 0.671098 0.129483 0.824819 0.062 Uiso 1 1 calc R U . . .
C85 C 0.7141(3) 0.3270(3) 0.8551(2) 0.0485(9) Uani 1 1 d . . . . .
H85 H 0.673941 0.323165 0.810491 0.058 Uiso 1 1 calc R U . . .
C86 C 0.7867(3) 0.4162(3) 0.8938(3) 0.0576(11) Uani 1 1 d . . . . .
C87 C 0.8441(4) 0.4387(3) 0.9649(3) 0.0723(15) Uani 1 1 d . . . . .
H87 H 0.844912 0.396072 0.998177 0.087 Uiso 1 1 calc R U . . .
C88 C 0.9052(4) 0.5383(4) 0.9772(4) 0.086(2) Uani 1 1 d . . . . .
H88 H 0.954024 0.576107 1.022147 0.103 Uiso 1 1 calc R U . . .
C89 C 0.8825(4) 0.5722(3) 0.9169(4) 0.0820(18) Uani 1 1 d . . . . .
H89 H 0.911960 0.637664 0.911800 0.098 Uiso 1 1 calc R U . . .
C90 C 0.8099(4) 0.4989(3) 0.8655(3) 0.0688(14) Uani 1 1 d . . . . .
H90 H 0.778656 0.503270 0.817444 0.083 Uiso 1 1 calc R U . . .
C91 C 0.4095(4) 0.1789(3) 0.8170(2) 0.0594(11) Uani 1 1 d . . . . .
H91A H 0.364533 0.213953 0.809047 0.071 Uiso 1 1 calc R U . . .
H91B H 0.466463 0.212880 0.858960 0.071 Uiso 1 1 calc R U . . .
C92 C 0.3322(4) 0.0864(4) 0.8345(3) 0.0786(16) Uani 1 1 d . . . . .
H92A H 0.275262 0.052069 0.793440 0.118 Uiso 1 1 calc R U . . .
H92B H 0.295513 0.095828 0.876149 0.118 Uiso 1 1 calc R U . . .
H92C H 0.376489 0.052286 0.845133 0.118 Uiso 1 1 calc R U . . .
C93 C 0.7523(4) 0.1771(3) 0.7100(2) 0.0588(11) Uani 1 1 d . . . . .
H93A H 0.786848 0.206061 0.759678 0.071 Uiso 1 1 calc R U . . .
H93B H 0.796746 0.216637 0.677816 0.071 Uiso 1 1 calc R U . . .
C94 C 0.7604(6) 0.0852(4) 0.6947(3) 0.0814(17) Uani 1 1 d . . . . .
H94A H 0.737773 0.060186 0.643672 0.122 Uiso 1 1 calc R U . . .
H94B H 0.710868 0.043245 0.722711 0.122 Uiso 1 1 calc R U . . .
H94C H 0.837739 0.093670 0.707853 0.122 Uiso 1 1 calc R U . . .
C95 C 0.4325(4) 0.1855(3) 0.5529(2) 0.0594(11) Uani 1 1 d . . . . .
H95A H 0.494396 0.218464 0.526337 0.071 Uiso 1 1 calc R U . . .
H95B H 0.387773 0.221741 0.560558 0.071 Uiso 1 1 calc R U . . .
C96 C 0.3575(5) 0.0925(3) 0.5071(3) 0.0800(16) Uani 1 1 d . . . . .
H96A H 0.326408 0.101708 0.462086 0.120 Uiso 1 1 calc R U . . .
H96B H 0.296320 0.059273 0.533252 0.120 Uiso 1 1 calc R U . . .
H96C H 0.402210 0.057584 0.497047 0.120 Uiso 1 1 calc R U . . .
C30 C 1.0957(4) 0.8349(3) 0.8039(2) 0.0594(11) Uani 1 1 d . . . . .
H30A H 1.149830 0.865077 0.847713 0.071 Uiso 1 1 calc R U . A 1
H30B H 1.127234 0.863546 0.762896 0.071 Uiso 1 1 calc R U . A 1
N1 N 1.0624(7) 0.7316(7) 0.7898(5) 0.049(2) Uani 0.565(17) 1 d . U P B 1
C34 C 1.0940(6) 0.7062(6) 0.7331(5) 0.047(3) Uani 0.565(17) 1 d . U P B 1
H34 H 1.128682 0.745300 0.700622 0.056 Uiso 0.565(17) 1 calc R U P B 1
C1 C 1.0536(9) 0.6840(9) 0.7739(6) 0.043(3) Uani 0.435(17) 1 d . U P B 2
H1 H 0.999885 0.673157 0.806654 0.052 Uiso 0.435(17) 1 calc R U P B 2
N3 N 1.1212(9) 0.7616(7) 0.7652(5) 0.045(3) Uani 0.435(17) 1 d . U P B 2
O1 O 0.7490(7) 0.6314(5) 0.7607(5) 0.065(3) Uani 0.391(11) 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C54 Fe1 C71 105.42(17) . . ?
C54 Fe1 C70 120.90(17) . . ?
C71 Fe1 C70 41.35(16) . . ?
C54 Fe1 C72 122.17(17) . . ?
C71 Fe1 C72 40.69(17) . . ?
C70 Fe1 C72 68.75(16) . . ?
C54 Fe1 C50 41.22(16) . . ?
C71 Fe1 C50 121.43(17) . . ?
C70 Fe1 C50 157.73(17) . . ?
C72 Fe1 C50 107.39(17) . . ?
C54 Fe1 C74 157.84(17) . . ?
C71 Fe1 C74 68.86(17) . . ?
C70 Fe1 C74 40.80(17) . . ?
C72 Fe1 C74 68.24(17) . . ?
C50 Fe1 C74 160.00(18) . . ?
C54 Fe1 C53 40.60(15) . . ?
C71 Fe1 C53 122.07(17) . . ?
C70 Fe1 C53 106.79(16) . . ?
C72 Fe1 C53 158.40(18) . . ?
C50 Fe1 C53 68.28(15) . . ?
C74 Fe1 C53 123.06(16) . . ?
C54 Fe1 C52 67.85(16) . . ?
C71 Fe1 C52 158.73(17) . . ?
C70 Fe1 C52 123.33(16) . . ?
C72 Fe1 C52 159.96(18) . . ?
C50 Fe1 C52 67.68(16) . . ?
C74 Fe1 C52 109.33(16) . . ?
C53 Fe1 C52 39.87(16) . . ?
C54 Fe1 C51 68.68(16) . . ?
C71 Fe1 C51 158.39(17) . . ?
C70 Fe1 C51 159.59(17) . . ?
C72 Fe1 C51 123.62(17) . . ?
C50 Fe1 C51 40.59(17) . . ?
C74 Fe1 C51 124.33(17) . . ?
C53 Fe1 C51 67.77(16) . . ?
C52 Fe1 C51 40.06(17) . . ?
C54 Fe1 C73 159.67(17) . . ?
C71 Fe1 C73 68.70(18) . . ?
C70 Fe1 C73 68.34(17) . . ?
C72 Fe1 C73 40.88(18) . . ?
C50 Fe1 C73 123.99(17) . . ?
C74 Fe1 C73 40.04(17) . . ?
C53 Fe1 C73 158.97(17) . . ?
C52 Fe1 C73 124.45(17) . . ?
C51 Fe1 C73 109.24(17) . . ?
C46 Fe2 C88 162.5(2) . . ?
C46 Fe2 C42 41.72(14) . . ?
C88 Fe2 C42 123.62(18) . . ?
C46 Fe2 C43 68.67(15) . . ?
C88 Fe2 C43 106.26(19) . . ?
C42 Fe2 C43 40.70(15) . . ?
C46 Fe2 C87 154.03(17) . . ?
C88 Fe2 C87 42.5(2) . . ?
C42 Fe2 C87 162.76(17) . . ?
C43 Fe2 C87 125.6(2) . . ?
C46 Fe2 C89 125.9(2) . . ?
C88 Fe2 C89 40.2(3) . . ?
C42 Fe2 C89 105.27(19) . . ?
C43 Fe2 C89 117.59(19) . . ?
C87 Fe2 C89 70.1(3) . . ?
C46 Fe2 C90 108.3(2) . . ?
C88 Fe2 C90 67.7(3) . . ?
C42 Fe2 C90 118.06(19) . . ?
C43 Fe2 C90 151.83(17) . . ?
C87 Fe2 C90 69.7(2) . . ?
C89 Fe2 C90 40.0(2) . . ?
C46 Fe2 C86 120.49(17) . . ?
C88 Fe2 C86 68.67(18) . . ?
C42 Fe2 C86 154.23(19) . . ?
C43 Fe2 C86 164.61(19) . . ?
C87 Fe2 C86 40.9(2) . . ?
C89 Fe2 C86 68.56(18) . . ?
C90 Fe2 C86 41.24(19) . . ?
C46 Fe2 C45 40.09(15) . . ?
C88 Fe2 C45 155.3(3) . . ?
C42 Fe2 C45 68.85(15) . . ?
C43 Fe2 C45 68.23(15) . . ?
C87 Fe2 C45 119.9(2) . . ?
C89 Fe2 C45 164.1(2) . . ?
C90 Fe2 C45 128.51(19) . . ?
C86 Fe2 C45 109.93(16) . . ?
C46 Fe2 C44 68.14(16) . . ?
C88 Fe2 C44 119.7(3) . . ?
C42 Fe2 C44 68.86(16) . . ?
C43 Fe2 C44 40.80(16) . . ?
C87 Fe2 C44 107.3(2) . . ?
C89 Fe2 C44 152.9(2) . . ?
C90 Fe2 C44 166.20(17) . . ?
C86 Fe2 C44 127.95(18) . . ?
C45 Fe2 C44 40.39(16) . . ?
C33 Fe3 C38 40.5(3) . . ?
C33 Fe3 C35 41.1(2) . . ?
C38 Fe3 C35 68.5(2) . . ?
C33 Fe3 C37 68.2(2) . . ?
C38 Fe3 C37 40.5(2) . . ?
C35 Fe3 C37 68.11(18) . . ?
C33 Fe3 C79 159.0(2) . . ?
C38 Fe3 C79 123.0(2) . . ?
C35 Fe3 C79 158.39(19) . . ?
C37 Fe3 C79 107.68(19) . . ?
C33 Fe3 C82 121.4(2) . . ?
C38 Fe3 C82 155.5(2) . . ?
C35 Fe3 C82 109.15(19) . . ?
C37 Fe3 C82 163.17(17) . . ?
C79 Fe3 C82 68.38(18) . . ?
C33 Fe3 C80 122.5(2) . . ?
C38 Fe3 C80 105.8(2) . . ?
C35 Fe3 C80 160.3(2) . . ?
C37 Fe3 C80 120.5(2) . . ?
C79 Fe3 C80 40.43(18) . . ?
C82 Fe3 C80 67.84(19) . . ?
C33 Fe3 C81 106.45(19) . . ?
C38 Fe3 C81 119.62(19) . . ?
C35 Fe3 C81 124.9(2) . . ?
C37 Fe3 C81 155.06(19) . . ?
C79 Fe3 C81 68.10(19) . . ?
C82 Fe3 C81 40.30(17) . . ?
C80 Fe3 C81 40.3(2) . . ?
C33 Fe3 C36 68.35(19) . . ?
C38 Fe3 C36 68.10(19) . . ?
C35 Fe3 C36 40.36(17) . . ?
C37 Fe3 C36 40.36(18) . . ?
C79 Fe3 C36 122.76(17) . . ?
C82 Fe3 C36 126.89(17) . . ?
C80 Fe3 C36 156.77(19) . . ?
C81 Fe3 C36 162.4(2) . . ?
C33 Fe3 C78 158.1(2) . . ?
C38 Fe3 C78 160.9(2) . . ?
C35 Fe3 C78 123.33(19) . . ?
C37 Fe3 C78 125.72(18) . . ?
C79 Fe3 C78 40.69(17) . . ?
C82 Fe3 C78 40.75(16) . . ?
C80 Fe3 C78 68.02(17) . . ?
C81 Fe3 C78 68.12(16) . . ?
C36 Fe3 C78 110.05(16) . . ?
C49 N2 C47 115.8(4) . . ?
C41 N40 C39 117.9(3) . . ?
C69 N68 C67 119.2(4) . . ?
C77 N76 C75 119.0(4) . . ?
C85 N84 C83 119.2(3) . . ?
Cl7 C5 Cl4 110.1(2) . . ?
Cl7 C5 Cl6 111.3(2) . . ?
Cl4 C5 Cl6 110.7(2) . . ?
Cl10 C9 Cl8 110.5(3) . . ?
Cl10 C9 Cl11 109.6(3) . . ?
Cl8 C9 Cl11 110.9(3) . . ?
Cl14 C13 Cl15 110.4(3) . . ?
Cl14 C13 Cl12 110.6(3) . . ?
Cl15 C13 Cl12 110.3(4) . . ?
C29 C24 C25 119.7(4) . . ?
C29 C24 C30 120.0(4) . . ?
C25 C24 C30 120.3(4) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 C57 120.7(4) . . ?
C24 C25 C57 119.2(4) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 C39 118.5(4) . . ?
C27 C26 C39 121.2(4) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 C55 120.5(4) . . ?
C26 C27 C55 120.3(4) . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 C47 119.7(4) . . ?
C27 C28 C47 120.1(4) . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 C59 119.8(4) . . ?
C28 C29 C59 119.7(4) . . ?
C38 C33 C35 107.9(4) . . ?
C38 C33 C34 108.2(6) . . ?
C35 C33 C34 143.4(6) . . ?
C38 C33 C1 145.5(7) . . ?
C35 C33 C1 106.5(7) . . ?
C38 C33 Fe3 69.9(3) . . ?
C35 C33 Fe3 70.0(3) . . ?
C34 C33 Fe3 118.1(4) . . ?
C1 C33 Fe3 121.8(4) . . ?
C36 C35 C33 107.6(4) . . ?
C36 C35 Fe3 70.4(2) . . ?
C33 C35 Fe3 68.9(3) . . ?
C35 C36 C37 107.9(4) . . ?
C35 C36 Fe3 69.2(2) . . ?
C37 C36 Fe3 69.2(2) . . ?
C38 C37 C36 108.3(5) . . ?
C38 C37 Fe3 69.3(3) . . ?
C36 C37 Fe3 70.4(2) . . ?
C33 C38 C37 108.3(5) . . ?
C33 C38 Fe3 69.6(3) . . ?
C37 C38 Fe3 70.2(3) . . ?
N40 C39 C26 119.1(3) . . ?
N40 C41 C42 121.3(3) . . ?
C43 C42 C46 106.6(3) . . ?
C43 C42 C41 128.9(3) . . ?
C46 C42 C41 124.2(3) . . ?
C43 C42 Fe2 70.0(2) . . ?
C46 C42 Fe2 69.0(2) . . ?
C41 C42 Fe2 121.5(3) . . ?
C42 C43 C44 108.8(3) . . ?
C42 C43 Fe2 69.3(2) . . ?
C44 C43 Fe2 70.4(2) . . ?
C45 C44 C43 107.3(3) . . ?
C45 C44 Fe2 69.5(2) . . ?
C43 C44 Fe2 68.8(2) . . ?
C46 C45 C44 108.7(3) . . ?
C46 C45 Fe2 68.9(2) . . ?
C44 C45 Fe2 70.1(2) . . ?
C45 C46 C42 108.6(3) . . ?
C45 C46 Fe2 71.0(2) . . ?
C42 C46 Fe2 69.3(2) . . ?
N2 C47 C28 107.0(3) . . ?
N2 C49 C50 122.5(5) . . ?
C51 C50 C54 107.7(3) . . ?
C51 C50 C49 123.4(4) . . ?
C54 C50 C49 128.7(4) . . ?
C51 C50 Fe1 70.3(2) . . ?
C54 C50 Fe1 68.9(2) . . ?
C49 C50 Fe1 122.2(3) . . ?
C52 C51 C50 107.4(4) . . ?
C52 C51 Fe1 69.9(2) . . ?
C50 C51 Fe1 69.1(2) . . ?
C53 C52 C51 109.2(3) . . ?
C53 C52 Fe1 69.8(2) . . ?
C51 C52 Fe1 70.1(2) . . ?
C52 C53 C54 108.2(3) . . ?
C52 C53 Fe1 70.4(2) . . ?
C54 C53 Fe1 69.0(2) . . ?
C53 C54 C50 107.4(4) . . ?
C53 C54 Fe1 70.4(2) . . ?
C50 C54 Fe1 69.9(2) . . ?
C27 C55 C56 114.1(4) . . ?
C25 C57 C58 112.5(3) . . ?
C29 C59 C60 112.7(3) . . ?
C66 C61 C62 120.6(4) . . ?
C66 C61 C67 119.4(4) . . ?
C62 C61 C67 120.0(4) . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 C95 119.9(4) . . ?
C61 C62 C95 120.0(4) . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 C75 120.2(4) . . ?
C64 C63 C75 119.5(4) . . ?
C65 C64 C63 119.6(4) . . ?
C65 C64 C93 120.7(4) . . ?
C63 C64 C93 119.7(4) . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 C83 119.5(4) . . ?
C66 C65 C83 119.9(4) . . ?
C61 C66 C65 119.1(4) . . ?
C61 C66 C91 120.5(4) . . ?
C65 C66 C91 120.4(4) . . ?
N68 C67 C61 118.2(3) . . ?
N68 C69 C70 122.0(4) . . ?
C74 C70 C71 107.4(4) . . ?
C74 C70 C69 128.2(4) . . ?
C71 C70 C69 124.3(4) . . ?
C74 C70 Fe1 69.9(2) . . ?
C71 C70 Fe1 69.1(2) . . ?
C69 C70 Fe1 126.3(3) . . ?
C72 C71 C70 107.7(4) . . ?
C72 C71 Fe1 70.0(2) . . ?
C70 C71 Fe1 69.5(2) . . ?
C71 C72 C73 108.3(4) . . ?
C71 C72 Fe1 69.3(2) . . ?
C73 C72 Fe1 70.4(2) . . ?
C74 C73 C72 107.6(4) . . ?
C74 C73 Fe1 69.3(2) . . ?
C72 C73 Fe1 68.8(2) . . ?
C73 C74 C70 108.9(4) . . ?
C73 C74 Fe1 70.6(2) . . ?
C70 C74 Fe1 69.3(2) . . ?
N76 C75 C63 116.9(3) . . ?
N76 C77 C78 123.4(4) . . ?
C79 C78 C82 107.3(4) . . ?
C79 C78 C77 129.0(4) . . ?
C82 C78 C77 123.8(4) . . ?
C79 C78 Fe3 69.2(2) . . ?
C82 C78 Fe3 69.2(2) . . ?
C77 C78 Fe3 126.9(3) . . ?
C80 C79 C78 107.9(4) . . ?
C80 C79 Fe3 69.9(3) . . ?
C78 C79 Fe3 70.1(2) . . ?
C81 C80 C79 108.6(4) . . ?
C81 C80 Fe3 70.1(3) . . ?
C79 C80 Fe3 69.6(3) . . ?
C80 C81 C82 108.0(4) . . ?
C80 C81 Fe3 69.7(2) . . ?
C82 C81 Fe3 69.5(2) . . ?
C81 C82 C78 108.3(4) . . ?
C81 C82 Fe3 70.2(2) . . ?
C78 C82 Fe3 70.0(2) . . ?
N84 C83 C65 117.6(3) . . ?
N84 C85 C86 123.9(4) . . ?
C87 C86 C90 108.8(4) . . ?
C87 C86 C85 127.6(5) . . ?
C90 C86 C85 123.6(5) . . ?
C87 C86 Fe2 69.3(2) . . ?
C90 C86 Fe2 69.2(2) . . ?
C85 C86 Fe2 126.2(3) . . ?
C86 C87 C88 104.6(5) . . ?
C86 C87 Fe2 69.8(3) . . ?
C88 C87 Fe2 68.1(3) . . ?
C89 C88 C87 109.7(5) . . ?
C89 C88 Fe2 70.7(3) . . ?
C87 C88 Fe2 69.5(2) . . ?
C88 C89 C90 108.4(5) . . ?
C88 C89 Fe2 69.1(3) . . ?
C90 C89 Fe2 70.0(3) . . ?
C89 C90 C86 108.5(6) . . ?
C89 C90 Fe2 70.0(3) . . ?
C86 C90 Fe2 69.6(3) . . ?
C66 C91 C92 114.4(4) . . ?
C64 C93 C94 115.0(4) . . ?
C62 C95 C96 113.0(4) . . ?
N3 C30 C24 128.8(5) . . ?
C24 C30 N1 100.1(5) . . ?
C34 N1 C30 112.4(9) . . ?
N1 C34 C33 112.5(9) . . ?
N3 C1 C33 110.6(11) . . ?
C1 N3 C30 111.8(11) . . ?
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 C54 2.034(4) . ?
Fe1 C71 2.035(4) . ?
Fe1 C70 2.041(4) . ?
Fe1 C72 2.045(4) . ?
Fe1 C50 2.047(4) . ?
Fe1 C74 2.049(4) . ?
Fe1 C53 2.053(4) . ?
Fe1 C52 2.061(4) . ?
Fe1 C51 2.064(4) . ?
Fe1 C73 2.066(4) . ?
Fe2 C46 2.027(4) . ?
Fe2 C88 2.027(5) . ?
Fe2 C42 2.031(4) . ?
Fe2 C43 2.039(4) . ?
Fe2 C87 2.046(4) . ?
Fe2 C89 2.047(5) . ?
Fe2 C90 2.048(5) . ?
Fe2 C86 2.053(4) . ?
Fe2 C45 2.053(4) . ?
Fe2 C44 2.060(4) . ?
Fe3 C33 2.027(5) . ?
Fe3 C38 2.031(5) . ?
Fe3 C35 2.043(5) . ?
Fe3 C37 2.043(4) . ?
Fe3 C79 2.047(5) . ?
Fe3 C82 2.048(4) . ?
Fe3 C80 2.051(5) . ?
Fe3 C81 2.057(4) . ?
Fe3 C36 2.059(4) . ?
Fe3 C78 2.060(4) . ?
Cl4 C5 1.763(4) . ?
Cl6 C5 1.767(5) . ?
Cl7 C5 1.758(4) . ?
Cl8 C9 1.753(5) . ?
Cl10 C9 1.739(4) . ?
Cl11 C9 1.770(6) . ?
Cl12 C13 1.754(6) . ?
Cl14 C13 1.740(6) . ?
Cl15 C13 1.742(6) . ?
N2 C49 1.245(6) . ?
N2 C47 1.490(6) . ?
N40 C41 1.264(5) . ?
N40 C39 1.472(5) . ?
N68 C69 1.271(5) . ?
N68 C67 1.473(6) . ?
N76 C77 1.258(5) . ?
N76 C75 1.473(5) . ?
N84 C85 1.272(5) . ?
N84 C83 1.466(5) . ?
C24 C29 1.396(6) . ?
C24 C25 1.413(6) . ?
C24 C30 1.505(7) . ?
C25 C26 1.402(6) . ?
C25 C57 1.516(6) . ?
C26 C27 1.413(6) . ?
C26 C39 1.512(6) . ?
C27 C28 1.412(6) . ?
C27 C55 1.510(7) . ?
C28 C29 1.407(7) . ?
C28 C47 1.514(6) . ?
C29 C59 1.525(6) . ?
C33 C38 1.405(9) . ?
C33 C35 1.429(8) . ?
C33 C34 1.504(10) . ?
C33 C1 1.586(14) . ?
C35 C36 1.415(6) . ?
C36 C37 1.415(6) . ?
C37 C38 1.411(7) . ?
C41 C42 1.475(5) . ?
C42 C43 1.415(5) . ?
C42 C46 1.445(5) . ?
C43 C44 1.429(6) . ?
C44 C45 1.420(6) . ?
C45 C46 1.399(5) . ?
C49 C50 1.462(6) . ?
C50 C51 1.426(6) . ?
C50 C54 1.437(6) . ?
C51 C52 1.413(6) . ?
C52 C53 1.403(6) . ?
C53 C54 1.418(5) . ?
C55 C56 1.523(6) . ?
C57 C58 1.540(5) . ?
C59 C60 1.537(5) . ?
C61 C66 1.400(6) . ?
C61 C62 1.402(6) . ?
C61 C67 1.526(7) . ?
C62 C63 1.401(6) . ?
C62 C95 1.526(6) . ?
C63 C64 1.413(6) . ?
C63 C75 1.511(6) . ?
C64 C65 1.398(6) . ?
C64 C93 1.509(6) . ?
C65 C66 1.420(6) . ?
C65 C83 1.517(6) . ?
C66 C91 1.520(6) . ?
C69 C70 1.460(6) . ?
C70 C74 1.426(6) . ?
C70 C71 1.439(6) . ?
C71 C72 1.419(6) . ?
C72 C73 1.436(6) . ?
C73 C74 1.409(6) . ?
C77 C78 1.455(5) . ?
C78 C79 1.428(6) . ?
C78 C82 1.430(6) . ?
C79 C80 1.416(6) . ?
C80 C81 1.414(7) . ?
C81 C82 1.414(6) . ?
C85 C86 1.447(6) . ?
C86 C87 1.433(7) . ?
C86 C90 1.444(7) . ?
C87 C88 1.476(7) . ?
C88 C89 1.400(9) . ?
C89 C90 1.401(7) . ?
C91 C92 1.539(6) . ?
C93 C94 1.535(6) . ?
C95 C96 1.544(6) . ?
C30 N3 1.486(10) . ?
C30 N1 1.543(11) . ?
N1 C34 1.260(17) . ?
C1 N3 1.26(2) . ?
