#------------------------------------------------------------------------------
#$Date: 2023-03-03 10:26:57 +0200 (Fri, 03 Mar 2023) $
#$Revision: 281274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712501.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_7712501
loop_
_publ_author_name
'Yi, Cheng'
'Zhang, Shi-Hui'
'Zhao, Liang'
'Yao, Nian-Tao'
'Zhao, Guo-Hui'
'Meng, Yin-Shan'
'Liu, Tao'
_publ_section_title
;
 Constructing Spin Crossover-Fluorescence Bifunctional Iron(II) complexes
 based on Tetraphenyl Ethylene-Decorated AIEgen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04130H
_journal_year                    2023
_chemical_formula_moiety
'C78 H58 Fe N10, 2(Cl O4), 0.737(C H2 Cl2), 2(C H4 O), 1[], 1[CH3OH], 1[], 0.5[]'
_chemical_formula_sum            'C81.74 H71.47 Cl3.47 Fe N10 O11'
_chemical_formula_weight         1548.81
_chemical_properties_physical    Hygroscopic
_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     iterative
_audit_creation_date             2023-02-06
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                63.904(5)
_cell_angle_beta                 84.196(6)
_cell_angle_gamma                86.212(7)
_cell_formula_units_Z            2
_cell_length_a                   13.207(3)
_cell_length_b                   17.273(3)
_cell_length_c                   19.209(3)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    273.99
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.36
_cell_volume                     3914.0(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57443
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.364
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.8929
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_exptl_crystal_F_000             1610
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         14309
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0620
_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)+(0.0830P)²+3.5751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9940
_reflns_number_total             14309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04130h2.cif
_cod_data_source_block           275k1_sq
_cod_original_cell_volume        3914.0(12)
_cod_database_code               7712501
_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   1.000
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H10a-O1_$1
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl3)=Sof(Cl4)=Sof(C79)=Sof(H79a)=Sof(H79b)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C79(H79a,H79b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C47(H47), C49(H49), C51(H51), C52(H52),
 C54(H54), C55(H55), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78)
5.c Idealised Me refined as rotating group:
 C80(H80a,H80b,H80c), C81(H81a,H81b,H81c)
5.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10a)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 280Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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
Fe1 Fe 0.75849(4) 0.73863(3) 0.74739(2) 0.03950(15) Uani 1 1 d . . . . .
N1 N 0.6885(2) 0.68232(16) 0.86197(13) 0.0330(6) Uani 1 1 d . . . . .
N2 N 0.6033(2) 0.70892(19) 0.73844(14) 0.0435(7) Uani 1 1 d . . . . .
N3 N 0.8751(2) 0.72990(18) 0.82272(14) 0.0420(7) Uani 1 1 d . . . . .
N4 N 0.8282(2) 0.80105(18) 0.63194(14) 0.0413(7) Uani 1 1 d . . . . .
N5 N 0.7262(2) 0.87759(19) 0.70643(16) 0.0516(8) Uani 1 1 d . . . . .
N6 N 0.8316(2) 0.63655(19) 0.72005(15) 0.0465(7) Uani 1 1 d . . . . .
N7 N 0.5446(2) 0.67706(17) 0.80763(14) 0.0384(6) Uani 1 1 d . . . . .
N8 N 0.8443(2) 0.69124(17) 0.90041(14) 0.0362(6) Uani 1 1 d . . . . .
N9 N 0.8846(2) 0.66741(19) 0.64756(15) 0.0451(7) Uani 1 1 d . . . . .
N10 N 0.7670(2) 0.92791(19) 0.63272(16) 0.0520(8) Uani 1 1 d . . . . .
C1 C 0.5401(3) 0.7173(3) 0.68612(19) 0.0553(10) Uani 1 1 d . . . . .
H1 H 0.559031 0.737595 0.633208 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4422(3) 0.6922(3) 0.7195(2) 0.0603(11) Uani 1 1 d . . . . .
H2 H 0.385402 0.692609 0.694451 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4477(3) 0.6670(3) 0.7971(2) 0.0517(9) Uani 1 1 d . . . . .
H3 H 0.394405 0.646527 0.835623 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9739(3) 0.7419(3) 0.8198(2) 0.0507(9) Uani 1 1 d . . . . .
H4 H 1.015547 0.767957 0.774042 0.061 Uiso 1 1 calc R U . . .
C5 C 1.0074(3) 0.7101(3) 0.8944(2) 0.0587(10) Uani 1 1 d . . . . .
H5 H 1.073205 0.710598 0.907389 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9234(3) 0.6786(3) 0.9439(2) 0.0509(9) Uani 1 1 d . . . . .
H6 H 0.920858 0.652919 0.997920 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5914(2) 0.6608(2) 0.87621(16) 0.0353(7) Uani 1 1 d . . . . .
C8 C 0.5423(3) 0.6256(2) 0.94928(17) 0.0386(7) Uani 1 1 d . . . . .
H8 H 0.474601 0.609976 0.956913 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5968(3) 0.6138(2) 1.01213(17) 0.0391(8) Uani 1 1 d . . . . .
C10 C 0.6990(2) 0.6353(2) 0.99811(16) 0.0372(7) Uani 1 1 d . . . . .
H10 H 0.737476 0.627452 1.038757 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7416(2) 0.66824(19) 0.92285(16) 0.0339(7) Uani 1 1 d . . . . .
C12 C 0.5429(3) 0.5802(2) 1.09018(17) 0.0441(8) Uani 1 1 d . . . . .
H12 H 0.481847 0.552993 1.096756 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5727(3) 0.5848(2) 1.15176(17) 0.0437(8) Uani 1 1 d . . . . .
H13 H 0.635435 0.609189 1.146181 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5156(3) 0.5548(2) 1.22832(17) 0.0390(8) Uani 1 1 d . . . . .
C15 C 0.4307(3) 0.5039(2) 1.24834(18) 0.0446(8) Uani 1 1 d . . . . .
H15 H 0.410033 0.485893 1.213056 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3761(3) 0.4794(2) 1.31995(18) 0.0440(8) Uani 1 1 d . . . . .
H16 H 0.320342 0.444290 1.332305 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4032(3) 0.5065(2) 1.37369(17) 0.0393(8) Uani 1 1 d . . . . .
C18 C 0.4888(3) 0.5570(2) 1.35416(18) 0.0480(9) Uani 1 1 d . . . . .
H18 H 0.508593 0.575840 1.389103 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5446(3) 0.5794(3) 1.28371(18) 0.0485(9) Uani 1 1 d . . . . .
H19 H 0.602785 0.611522 1.272726 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3339(3) 0.4876(2) 1.44572(17) 0.0401(8) Uani 1 1 d . . . . .
C21 C 0.2831(3) 0.5652(2) 1.44980(18) 0.0427(8) Uani 1 1 d . . . . .
C22 C 0.2551(3) 0.6355(3) 1.3822(2) 0.0550(10) Uani 1 1 d . . . . .
H22 H 0.266893 0.633071 1.334668 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2096(3) 0.7095(3) 1.3849(3) 0.0667(12) Uani 1 1 d . . . . .
H23 H 0.191447 0.755965 1.339433 0.080 Uiso 1 1 calc R U . . .
C24 C 0.1917(3) 0.7136(3) 1.4550(3) 0.0694(12) Uani 1 1 d . . . . .
H24 H 0.160672 0.762613 1.456912 0.083 Uiso 1 1 calc R U . . .
C25 C 0.2193(3) 0.6458(3) 1.5218(3) 0.0646(11) Uani 1 1 d . . . . .
H25 H 0.206952 0.649086 1.568989 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2653(3) 0.5725(2) 1.5200(2) 0.0531(9) Uani 1 1 d . . . . .
H26 H 0.284688 0.527338 1.565912 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3138(3) 0.4059(2) 1.49907(17) 0.0404(8) Uani 1 1 d . . . . .
C28 C 0.3754(3) 0.3289(2) 1.50226(17) 0.0409(8) Uani 1 1 d . . . . .
C29 C 0.4815(3) 0.3279(3) 1.4950(2) 0.0531(9) Uani 1 1 d . . . . .
H29 H 0.515898 0.377784 1.483999 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5367(4) 0.2528(3) 1.5040(3) 0.0684(12) Uani 1 1 d . . . . .
H30 H 0.607441 0.252779 1.499453 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4872(4) 0.1795(3) 1.5196(2) 0.0699(12) Uani 1 1 d . . . . .
H31 H 0.524380 0.129723 1.525153 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3826(4) 0.1788(3) 1.5270(2) 0.0641(11) Uani 1 1 d . . . . .
H32 H 0.349234 0.128629 1.537447 0.077 Uiso 1 1 calc R U . . .
C33 C 0.3265(3) 0.2527(2) 1.51900(19) 0.0510(9) Uani 1 1 d . . . . .
H33 H 0.255769 0.251451 1.524827 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2251(3) 0.3847(2) 1.55873(18) 0.0447(8) Uani 1 1 d . . . . .
C35 C 0.2361(4) 0.3317(2) 1.63693(19) 0.0588(10) Uani 1 1 d . . . . .
H35 H 0.300277 0.310468 1.653359 0.071 Uiso 1 1 calc R U . . .
C36 C 0.1520(5) 0.3104(3) 1.6906(2) 0.0779(15) Uani 1 1 d . . . . .
H36 H 0.160145 0.275166 1.742804 0.093 Uiso 1 1 calc R U . . .
C37 C 0.0566(5) 0.3412(3) 1.6669(3) 0.0848(18) Uani 1 1 d . . . . .
H37 H 0.000701 0.327712 1.703321 0.102 Uiso 1 1 calc R U . . .
C38 C 0.0437(4) 0.3914(3) 1.5902(3) 0.0781(15) Uani 1 1 d . . . . .
H38 H -0.021184 0.410542 1.574128 0.094 Uiso 1 1 calc R U . . .
C39 C 0.1277(3) 0.4138(3) 1.5362(2) 0.0565(10) Uani 1 1 d . . . . .
H39 H 0.118677 0.449006 1.484128 0.068 Uiso 1 1 calc R U . . .
C40 C 0.8544(3) 0.5539(2) 0.7534(2) 0.0586(10) Uani 1 1 d . . . . .
H40 H 0.829475 0.515963 0.803175 0.070 Uiso 1 1 calc R U . . .
C41 C 0.9214(4) 0.5303(3) 0.7041(3) 0.0684(12) Uani 1 1 d . . . . .
H41 H 0.947651 0.475347 0.714524 0.082 Uiso 1 1 calc R U . . .
C42 C 0.9400(3) 0.6036(3) 0.6385(2) 0.0594(10) Uani 1 1 d . . . . .
H42 H 0.982993 0.609022 0.595258 0.071 Uiso 1 1 calc R U . . .
C43 C 0.6788(4) 0.9334(3) 0.7300(2) 0.0688(12) Uani 1 1 d . . . . .
H43 H 0.643578 0.917636 0.778520 0.083 Uiso 1 1 calc R U . . .
C44 C 0.6882(4) 1.0181(3) 0.6732(3) 0.0856(16) Uani 1 1 d . . . . .
H44 H 0.661687 1.067766 0.676359 0.103 Uiso 1 1 calc R U . . .
C45 C 0.7433(4) 1.0127(3) 0.6132(3) 0.0731(13) Uani 1 1 d . . . . .
H45 H 0.762348 1.058891 0.566092 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8793(3) 0.7562(2) 0.59843(17) 0.0420(8) Uani 1 1 d . . . . .
C47 C 0.9226(3) 0.7938(3) 0.5225(2) 0.0505(9) Uani 1 1 d . . . . .
H47 H 0.956107 0.760426 0.499917 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9144(3) 0.8837(2) 0.48082(19) 0.0498(9) Uani 1 1 d . . . . .
C49 C 0.8633(3) 0.9305(3) 0.5164(2) 0.0542(10) Uani 1 1 d . . . . .
H49 H 0.857433 0.990244 0.490299 0.065 Uiso 1 1 calc R U . . .
C50 C 0.8212(3) 0.8870(2) 0.59118(18) 0.0463(8) Uani 1 1 d . . . . .
C51 C 0.9592(3) 0.9295(3) 0.3999(2) 0.0581(10) Uani 1 1 d . . . . .
H51 H 0.967448 0.988560 0.380505 0.070 Uiso 1 1 calc R U . . .
C52 C 0.9880(3) 0.8940(3) 0.35344(19) 0.0533(9) Uani 1 1 d . . . . .
H52 H 0.980225 0.834716 0.373866 0.064 Uiso 1 1 calc R U . . .
C53 C 1.0315(3) 0.9369(2) 0.27246(18) 0.0462(8) Uani 1 1 d . . . . .
C54 C 1.0422(3) 0.8898(2) 0.22945(19) 0.0480(9) Uani 1 1 d . . . . .
H54 H 1.021452 0.832898 0.252459 0.058 Uiso 1 1 calc R U . . .
C55 C 1.0828(3) 0.9254(2) 0.15327(18) 0.0441(8) Uani 1 1 d . . . . .
H55 H 1.088048 0.892277 0.125757 0.053 Uiso 1 1 calc R U . . .
C56 C 1.1161(3) 1.0099(2) 0.11666(17) 0.0405(8) Uani 1 1 d . . . . .
C57 C 1.1032(3) 1.0582(2) 0.15924(19) 0.0502(9) Uani 1 1 d . . . . .
H57 H 1.122524 1.115482 0.135896 0.060 Uiso 1 1 calc R U . . .
C58 C 1.0619(3) 1.0222(3) 0.2359(2) 0.0566(10) Uani 1 1 d . . . . .
H58 H 1.054397 1.055602 0.263170 0.068 Uiso 1 1 calc R U . . .
C59 C 1.1614(3) 1.0480(2) 0.03474(17) 0.0393(8) Uani 1 1 d . . . . .
C60 C 1.1186(3) 1.1343(2) -0.01658(17) 0.0410(8) Uani 1 1 d . . . . .
C61 C 1.0146(3) 1.1504(2) -0.0148(2) 0.0503(9) Uani 1 1 d . . . . .
H61 H 0.971390 1.106842 0.019021 0.060 Uiso 1 1 calc R U . . .
C62 C 0.9733(4) 1.2305(3) -0.0627(2) 0.0622(11) Uani 1 1 d . . . . .
H62 H 0.903089 1.239805 -0.061635 0.075 Uiso 1 1 calc R U . . .
C63 C 1.0366(4) 1.2958(3) -0.1115(2) 0.0630(12) Uani 1 1 d . . . . .
H63 H 1.009480 1.349509 -0.143445 0.076 Uiso 1 1 calc R U . . .
C64 C 1.1399(4) 1.2817(2) -0.1131(2) 0.0616(11) Uani 1 1 d . . . . .
H64 H 1.182570 1.326126 -0.145957 0.074 Uiso 1 1 calc R U . . .
C65 C 1.1814(3) 1.2021(2) -0.06646(19) 0.0501(9) Uani 1 1 d . . . . .
H65 H 1.251675 1.193587 -0.068227 0.060 Uiso 1 1 calc R U . . .
C66 C 1.2344(3) 1.0054(2) 0.00893(17) 0.0417(8) Uani 1 1 d . . . . .
C67 C 1.2840(3) 0.9232(2) 0.06301(19) 0.0462(8) Uani 1 1 d . . . . .
C68 C 1.3212(3) 0.9137(3) 0.1316(2) 0.0616(11) Uani 1 1 d . . . . .
H68 H 1.319981 0.960643 0.143242 0.074 Uiso 1 1 calc R U . . .
C69 C 1.3598(4) 0.8348(3) 0.1828(3) 0.0797(14) Uani 1 1 d . . . . .
H69 H 1.383261 0.828780 0.228963 0.096 Uiso 1 1 calc R U . . .
C70 C 1.3639(4) 0.7650(3) 0.1657(3) 0.0880(17) Uani 1 1 d . . . . .
H70 H 1.389795 0.712130 0.200401 0.106 Uiso 1 1 calc R U . . .
C71 C 1.3300(4) 0.7737(3) 0.0983(3) 0.0817(15) Uani 1 1 d . . . . .
H71 H 1.332806 0.726604 0.086702 0.098 Uiso 1 1 calc R U . . .
C72 C 1.2913(3) 0.8526(3) 0.0464(2) 0.0634(11) Uani 1 1 d . . . . .
H72 H 1.269810 0.858168 -0.000266 0.076 Uiso 1 1 calc R U . . .
C73 C 1.2684(3) 1.0350(2) -0.07534(18) 0.0444(8) Uani 1 1 d . . . . .
C74 C 1.3709(3) 1.0411(3) -0.1005(2) 0.0671(12) Uani 1 1 d . . . . .
H74 H 1.419086 1.028112 -0.064555 0.081 Uiso 1 1 calc R U . . .
C75 C 1.4027(4) 1.0660(4) -0.1777(3) 0.0863(16) Uani 1 1 d . . . . .
H75 H 1.471949 1.068987 -0.193234 0.104 Uiso 1 1 calc R U . . .
C76 C 1.3332(4) 1.0865(3) -0.2318(2) 0.0789(14) Uani 1 1 d . . . . .
H76 H 1.354863 1.104833 -0.284101 0.095 Uiso 1 1 calc R U . . .
C77 C 1.2311(4) 1.0797(3) -0.2082(2) 0.0665(12) Uani 1 1 d . . . . .
H77 H 1.183479 1.092407 -0.244488 0.080 Uiso 1 1 calc R U . . .
C78 C 1.1991(3) 1.0540(2) -0.13069(19) 0.0524(9) Uani 1 1 d . . . . .
H78 H 1.129812 1.049394 -0.115325 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76264(7) 0.42344(7) 0.97893(6) 0.0587(3) Uani 1 1 d . . . . .
O1 O 0.7817(6) 0.3457(4) 0.9799(4) 0.208(3) Uani 1 1 d . . . . .
O2 O 0.8533(3) 0.4680(4) 0.9629(3) 0.153(2) Uani 1 1 d . . . . .
O3 O 0.7215(3) 0.4122(3) 1.0531(2) 0.1203(15) Uani 1 1 d . . . . .
O4 O 0.6956(3) 0.4750(3) 0.9234(2) 0.1014(12) Uani 1 1 d . . . . .
Cl2 Cl 1.14977(8) 0.80928(6) 0.62638(6) 0.0608(3) Uani 1 1 d . . . . .
O5 O 1.0730(4) 0.8652(3) 0.6291(3) 0.1394(18) Uani 1 1 d . . . . .
O6 O 1.1027(4) 0.7290(2) 0.6449(2) 0.1107(13) Uani 1 1 d . . . . .
O7 O 1.2004(6) 0.8387(3) 0.5573(3) 0.223(4) Uani 1 1 d . U . . .
O8 O 1.2048(5) 0.7928(5) 0.6893(4) 0.195(3) Uani 1 1 d . . . . .
Cl3 Cl 1.06803(19) 0.51452(13) 0.86881(12) 0.1034(8) Uani 0.737(4) 1 d . . P . .
Cl4 Cl 1.2072(2) 0.51602(16) 0.74238(14) 0.1352(12) Uani 0.737(4) 1 d . . P . .
C79 C 1.1666(7) 0.5605(5) 0.8055(4) 0.102(3) Uani 0.737(4) 1 d . . P . .
H79A H 1.223417 0.558644 0.834499 0.122 Uiso 0.737(4) 1 calc R U P . .
H79B H 1.148821 0.620702 0.774809 0.122 Uiso 0.737(4) 1 calc R U P . .
O9 O 0.5445(4) 0.8459(4) 0.8905(3) 0.1336(17) Uani 1 1 d . . . . .
H9 H 0.482812 0.848989 0.887367 0.200 Uiso 1 1 calc R U . . .
C80 C 0.5651(5) 0.8489(4) 0.9583(4) 0.1032(18) Uani 1 1 d . . . . .
H80A H 0.635630 0.861103 0.955507 0.155 Uiso 1 1 calc R U . . .
H80B H 0.550276 0.794323 1.001686 0.155 Uiso 1 1 calc R U . . .
H80C H 0.523594 0.893370 0.964844 0.155 Uiso 1 1 calc R U . . .
O10 O 0.3487(5) 0.7957(4) 0.8881(4) 0.157(2) Uani 1 1 d . . . . .
H10A H 0.324456 0.750060 0.920420 0.236 Uiso 1 1 calc DR U . . .
C81 C 0.2777(10) 0.8419(5) 0.8370(6) 0.189(5) Uani 1 1 d . . . . .
H81A H 0.305418 0.896078 0.800051 0.284 Uiso 1 1 calc R U . . .
H81B H 0.218010 0.852125 0.865026 0.284 Uiso 1 1 calc R U . . .
H81C H 0.259874 0.809891 0.810086 0.284 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
N1 Fe1 N2 73.47(10) . . ?
N1 Fe1 N3 74.06(10) . . ?
N1 Fe1 N4 177.37(10) . . ?
N1 Fe1 N5 104.36(10) . . ?
N1 Fe1 N6 108.97(10) . . ?
N2 Fe1 N5 94.39(12) . . ?
N2 Fe1 N6 95.20(11) . . ?
N3 Fe1 N2 147.41(9) . . ?
N3 Fe1 N5 96.17(12) . . ?
N3 Fe1 N6 92.69(11) . . ?
N4 Fe1 N2 107.14(10) . . ?
N4 Fe1 N3 105.42(10) . . ?
N4 Fe1 N5 73.08(10) . . ?
N4 Fe1 N6 73.59(10) . . ?
N6 Fe1 N5 146.67(10) . . ?
C7 N1 Fe1 121.5(2) . . ?
C7 N1 C11 118.0(2) . . ?
C11 N1 Fe1 120.4(2) . . ?
N7 N2 Fe1 114.15(19) . . ?
C1 N2 Fe1 141.2(2) . . ?
C1 N2 N7 104.4(3) . . ?
N8 N3 Fe1 114.2(2) . . ?
C4 N3 Fe1 140.5(2) . . ?
C4 N3 N8 104.8(3) . . ?
C46 N4 Fe1 121.0(2) . . ?
C46 N4 C50 118.2(3) . . ?
C50 N4 Fe1 120.8(2) . . ?
N10 N5 Fe1 114.6(2) . . ?
C43 N5 Fe1 140.9(3) . . ?
C43 N5 N10 104.5(3) . . ?
N9 N6 Fe1 113.4(2) . . ?
C40 N6 Fe1 140.8(2) . . ?
C40 N6 N9 105.1(3) . . ?
N2 N7 C7 118.1(3) . . ?
C3 N7 N2 111.1(3) . . ?
C3 N7 C7 130.8(3) . . ?
N3 N8 C11 118.5(2) . . ?
C6 N8 N3 111.0(3) . . ?
C6 N8 C11 130.5(3) . . ?
N6 N9 C46 118.7(3) . . ?
C42 N9 N6 110.8(3) . . ?
C42 N9 C46 130.4(3) . . ?
N5 N10 C50 118.2(3) . . ?
C45 N10 N5 109.9(3) . . ?
C45 N10 C50 131.9(3) . . ?
N2 C1 H1 124.0 . . ?
N2 C1 C2 112.1(3) . . ?
C2 C1 H1 124.0 . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 105.0(3) . . ?
C3 C2 H2 127.5 . . ?
N7 C3 C2 107.4(3) . . ?
N7 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
N3 C4 H4 124.4 . . ?
N3 C4 C5 111.3(3) . . ?
C5 C4 H4 124.4 . . ?
C4 C5 H5 127.3 . . ?
C6 C5 C4 105.4(3) . . ?
C6 C5 H5 127.3 . . ?
N8 C6 C5 107.5(3) . . ?
N8 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
N1 C7 N7 112.6(2) . . ?
N1 C7 C8 123.6(3) . . ?
C8 C7 N7 123.9(3) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C12 118.3(3) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C12 122.9(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 120.8 . . ?
N1 C11 N8 112.6(2) . . ?
N1 C11 C10 122.9(3) . . ?
C10 C11 N8 124.5(3) . . ?
C9 C12 H12 116.8 . . ?
C13 C12 C9 126.5(3) . . ?
C13 C12 H12 116.8 . . ?
C12 C13 H13 117.1 . . ?
C12 C13 C14 125.9(3) . . ?
C14 C13 H13 117.1 . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 C19 117.3(3) . . ?
C19 C14 C13 120.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 117.8(3) . . ?
C16 C17 C20 118.8(3) . . ?
C18 C17 C20 123.0(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C17 114.5(3) . . ?
C27 C20 C17 121.9(3) . . ?
C27 C20 C21 123.4(3) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 C26 117.5(3) . . ?
C26 C21 C20 122.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C20 C27 C28 123.5(3) . . ?
C20 C27 C34 122.6(3) . . ?
C28 C27 C34 113.9(3) . . ?
C29 C28 C27 122.2(3) . . ?
C29 C28 C33 118.0(3) . . ?
C33 C28 C27 119.6(3) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C27 121.6(4) . . ?
C39 C34 C27 120.2(3) . . ?
C39 C34 C35 118.1(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.1(4) . . ?
C38 C39 H39 119.4 . . ?
N6 C40 H40 124.5 . . ?
N6 C40 C41 111.0(3) . . ?
C41 C40 H40 124.5 . . ?
C40 C41 H41 127.0 . . ?
C42 C41 C40 106.0(4) . . ?
C42 C41 H41 127.0 . . ?
N9 C42 C41 107.1(3) . . ?
N9 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
N5 C43 H43 124.1 . . ?
N5 C43 C44 111.8(4) . . ?
C44 C43 H43 124.1 . . ?
C43 C44 H44 127.4 . . ?
C45 C44 C43 105.3(4) . . ?
C45 C44 H44 127.4 . . ?
N10 C45 H45 125.7 . . ?
C44 C45 N10 108.5(4) . . ?
C44 C45 H45 125.7 . . ?
N4 C46 N9 113.1(3) . . ?
N4 C46 C47 122.9(3) . . ?
C47 C46 N9 124.0(3) . . ?
C46 C47 H47 121.0 . . ?
C46 C47 C48 118.0(3) . . ?
C48 C47 H47 121.0 . . ?
C47 C48 C51 121.8(3) . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 C51 119.3(3) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.6(4) . . ?
C50 C49 H49 120.7 . . ?
N4 C50 N10 113.3(3) . . ?
N4 C50 C49 123.3(3) . . ?
C49 C50 N10 123.4(3) . . ?
C48 C51 H51 117.2 . . ?
C52 C51 C48 125.5(4) . . ?
C52 C51 H51 117.2 . . ?
C51 C52 H52 116.3 . . ?
C51 C52 C53 127.4(4) . . ?
C53 C52 H52 116.3 . . ?
C54 C53 C52 118.0(3) . . ?
C54 C53 C58 117.8(3) . . ?
C58 C53 C52 124.2(3) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 117.3(3) . . ?
C55 C56 C59 121.4(3) . . ?
C57 C56 C59 121.3(3) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.1(3) . . ?
C58 C57 H57 119.4 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 121.0(3) . . ?
C57 C58 H58 119.5 . . ?
C56 C59 C60 115.1(3) . . ?
C66 C59 C56 121.8(3) . . ?
C66 C59 C60 123.0(3) . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 C65 117.7(3) . . ?
C65 C60 C59 121.7(3) . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.3(4) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.7(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C60 C65 H65 119.7 . . ?
C64 C65 C60 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C59 C66 C67 122.1(3) . . ?
C59 C66 C73 122.8(3) . . ?
C73 C66 C67 115.1(3) . . ?
C68 C67 C66 122.2(3) . . ?
C72 C67 C66 119.8(3) . . ?
C72 C67 C68 117.9(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(4) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.8(4) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(5) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 121.1(4) . . ?
C67 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C74 C73 C66 120.9(3) . . ?
C74 C73 C78 117.5(3) . . ?
C78 C73 C66 121.5(3) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.2(4) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.5(4) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.1(4) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 H78 119.4 . . ?
C77 C78 C73 121.2(4) . . ?
C77 C78 H78 119.4 . . ?
O1 Cl1 O2 110.2(4) . . ?
O1 Cl1 O3 108.9(4) . . ?
O1 Cl1 O4 113.0(3) . . ?
O2 Cl1 O3 107.2(3) . . ?
O2 Cl1 O4 107.9(3) . . ?
O4 Cl1 O3 109.3(3) . . ?
O5 Cl2 O6 106.5(3) . . ?
O5 Cl2 O8 105.3(4) . . ?
O7 Cl2 O5 111.5(4) . . ?
O7 Cl2 O6 110.9(3) . . ?
O7 Cl2 O8 117.0(5) . . ?
O8 Cl2 O6 104.9(4) . . ?
Cl3 C79 Cl4 116.6(5) . . ?
Cl3 C79 H79A 108.1 . . ?
Cl3 C79 H79B 108.1 . . ?
Cl4 C79 H79A 108.1 . . ?
Cl4 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
C80 O9 H9 109.5 . . ?
O9 C80 H80A 109.5 . . ?
O9 C80 H80B 109.5 . . ?
O9 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 O10 H10A 109.5 . . ?
O10 C81 H81A 109.5 . . ?
O10 C81 H81B 109.5 . . ?
O10 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.114(2) . ?
Fe1 N2 2.186(3) . ?
Fe1 N3 2.171(3) . ?
Fe1 N4 2.132(3) . ?
Fe1 N5 2.198(3) . ?
Fe1 N6 2.192(3) . ?
N1 C7 1.327(4) . ?
N1 C11 1.346(4) . ?
N2 N7 1.369(3) . ?
N2 C1 1.324(5) . ?
N3 N8 1.369(3) . ?
N3 C4 1.327(5) . ?
N4 C46 1.323(4) . ?
N4 C50 1.342(4) . ?
N5 N10 1.369(4) . ?
N5 C43 1.331(5) . ?
N6 N9 1.383(4) . ?
N6 C40 1.310(5) . ?
N7 C3 1.350(5) . ?
N7 C7 1.419(4) . ?
N8 C6 1.350(4) . ?
N8 C11 1.409(4) . ?
N9 C42 1.348(5) . ?
N9 C46 1.405(4) . ?
N10 C45 1.365(5) . ?
N10 C50 1.400(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.398(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(5) . ?
C9 C10 1.391(5) . ?
C9 C12 1.471(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.319(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.469(4) . ?
C14 C15 1.387(5) . ?
C14 C19 1.399(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C17 C18 1.391(5) . ?
C17 C20 1.498(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.489(5) . ?
C20 C27 1.355(5) . ?
C21 C22 1.396(5) . ?
C21 C26 1.404(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.493(5) . ?
C27 C34 1.495(4) . ?
C28 C29 1.394(5) . ?
C28 C33 1.397(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(5) . ?
C34 C39 1.389(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.403(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.352(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.392(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.335(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.402(5) . ?
C48 C49 1.377(5) . ?
C48 C51 1.478(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.303(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.470(4) . ?
C53 C54 1.385(5) . ?
C53 C58 1.391(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.392(5) . ?
C56 C57 1.396(5) . ?
C56 C59 1.489(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.491(4) . ?
C59 C66 1.359(4) . ?
C60 C61 1.384(5) . ?
C60 C65 1.399(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.394(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.374(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.369(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.381(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.498(5) . ?
C66 C73 1.496(4) . ?
C67 C68 1.391(5) . ?
C67 C72 1.384(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.384(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.376(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.356(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.389(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.385(5) . ?
C73 C78 1.388(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.379(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.370(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.374(6) . ?
C77 H77 0.9300 . ?
C77 C78 1.382(5) . ?
C78 H78 0.9300 . ?
Cl1 O1 1.342(5) . ?
Cl1 O2 1.400(4) . ?
Cl1 O3 1.405(4) . ?
Cl1 O4 1.402(3) . ?
Cl2 O5 1.367(4) . ?
Cl2 O6 1.439(4) . ?
Cl2 O7 1.318(4) . ?
Cl2 O8 1.385(5) . ?
Cl3 C79 1.665(8) . ?
Cl4 C79 1.726(9) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
O9 H9 0.8200 . ?
O9 C80 1.381(7) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
O10 H10A 0.8200 . ?
O10 C81 1.371(10) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
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 N1 C7 N7 2.1(3) . . . . ?
Fe1 N1 C7 C8 -178.8(2) . . . . ?
Fe1 N1 C11 N8 -2.6(3) . . . . ?
Fe1 N1 C11 C10 177.2(2) . . . . ?
Fe1 N2 N7 C3 174.8(2) . . . . ?
Fe1 N2 N7 C7 -4.8(3) . . . . ?
Fe1 N2 C1 C2 -172.7(3) . . . . ?
Fe1 N3 N8 C6 172.6(2) . . . . ?
Fe1 N3 N8 C11 -5.0(3) . . . . ?
Fe1 N3 C4 C5 -169.8(3) . . . . ?
Fe1 N4 C46 N9 -2.4(4) . . . . ?
Fe1 N4 C46 C47 177.6(3) . . . . ?
Fe1 N4 C50 N10 1.2(4) . . . . ?
Fe1 N4 C50 C49 -179.1(3) . . . . ?
Fe1 N5 N10 C45 -179.6(3) . . . . ?
Fe1 N5 N10 C50 1.7(4) . . . . ?
Fe1 N5 C43 C44 179.2(4) . . . . ?
Fe1 N6 N9 C42 170.9(3) . . . . ?
Fe1 N6 N9 C46 -5.1(4) . . . . ?
Fe1 N6 C40 C41 -168.2(3) . . . . ?
N1 C7 C8 C9 1.7(5) . . . . ?
N2 N7 C3 C2 0.3(4) . . . . ?
N2 N7 C7 N1 2.0(4) . . . . ?
N2 N7 C7 C8 -177.1(3) . . . . ?
N2 C1 C2 C3 -0.2(5) . . . . ?
N3 N8 C6 C5 0.7(4) . . . . ?
N3 N8 C11 N1 5.0(4) . . . . ?
N3 N8 C11 C10 -174.8(3) . . . . ?
N3 C4 C5 C6 -0.6(5) . . . . ?
N4 C46 C47 C48 2.2(6) . . . . ?
N5 N10 C45 C44 0.2(6) . . . . ?
N5 N10 C50 N4 -1.9(5) . . . . ?
N5 N10 C50 C49 178.4(4) . . . . ?
N5 C43 C44 C45 0.1(7) . . . . ?
N6 N9 C42 C41 1.7(5) . . . . ?
N6 N9 C46 N4 4.9(4) . . . . ?
N6 N9 C46 C47 -175.0(3) . . . . ?
N6 C40 C41 C42 0.9(5) . . . . ?
N7 N2 C1 C2 0.3(4) . . . . ?
N7 C7 C8 C9 -179.2(3) . . . . ?
N8 N3 C4 C5 1.0(4) . . . . ?
N9 N6 C40 C41 0.1(5) . . . . ?
N9 C46 C47 C48 -177.9(3) . . . . ?
N10 N5 C43 C44 0.0(5) . . . . ?
C1 N2 N7 C3 -0.4(4) . . . . ?
C1 N2 N7 C7 180.0(3) . . . . ?
C1 C2 C3 N7 -0.1(5) . . . . ?
C3 N7 C7 N1 -177.6(3) . . . . ?
C3 N7 C7 C8 3.3(5) . . . . ?
C4 N3 N8 C6 -1.1(4) . . . . ?
C4 N3 N8 C11 -178.6(3) . . . . ?
C4 C5 C6 N8 -0.1(4) . . . . ?
C6 N8 C11 N1 -172.0(3) . . . . ?
C6 N8 C11 C10 8.2(5) . . . . ?
C7 N1 C11 N8 178.1(3) . . . . ?
C7 N1 C11 C10 -2.0(4) . . . . ?
C7 N7 C3 C2 179.9(3) . . . . ?
C7 C8 C9 C10 -2.3(5) . . . . ?
C7 C8 C9 C12 176.9(3) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C8 C9 C12 C13 -162.0(3) . . . . ?
C9 C10 C11 N1 1.4(5) . . . . ?
C9 C10 C11 N8 -178.8(3) . . . . ?
C9 C12 C13 C14 176.7(3) . . . . ?
C10 C9 C12 C13 17.2(5) . . . . ?
C11 N1 C7 N7 -178.7(3) . . . . ?
C11 N1 C7 C8 0.4(4) . . . . ?
C11 N8 C6 C5 177.9(3) . . . . ?
C12 C9 C10 C11 -178.4(3) . . . . ?
C12 C13 C14 C15 11.8(6) . . . . ?
C12 C13 C14 C19 -166.5(4) . . . . ?
C13 C14 C15 C16 -177.5(3) . . . . ?
C13 C14 C19 C18 175.8(3) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C14 C19 C18 -2.6(5) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C15 C16 C17 C20 172.2(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C20 C21 -112.1(4) . . . . ?
C16 C17 C20 C27 62.8(5) . . . . ?
C17 C18 C19 C14 2.2(6) . . . . ?
C17 C20 C21 C22 34.0(5) . . . . ?
C17 C20 C21 C26 -143.3(3) . . . . ?
C17 C20 C27 C28 15.3(5) . . . . ?
C17 C20 C27 C34 -162.6(3) . . . . ?
C18 C17 C20 C21 61.5(4) . . . . ?
C18 C17 C20 C27 -123.5(4) . . . . ?
C19 C14 C15 C16 0.9(5) . . . . ?
C20 C17 C18 C19 -173.7(3) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C20 C21 C26 C25 179.0(4) . . . . ?
C20 C27 C28 C29 44.6(5) . . . . ?
C20 C27 C28 C33 -140.5(3) . . . . ?
C20 C27 C34 C35 -131.3(4) . . . . ?
C20 C27 C34 C39 52.4(5) . . . . ?
C21 C20 C27 C28 -170.2(3) . . . . ?
C21 C20 C27 C34 11.8(5) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C21 C26 C25 1.7(6) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C21 -1.2(6) . . . . ?
C26 C21 C22 C23 -1.0(6) . . . . ?
C27 C20 C21 C22 -140.9(4) . . . . ?
C27 C20 C21 C26 41.8(5) . . . . ?
C27 C28 C29 C30 175.2(3) . . . . ?
C27 C28 C33 C32 -176.0(3) . . . . ?
C27 C34 C35 C36 -177.5(4) . . . . ?
C27 C34 C39 C38 176.8(4) . . . . ?
C28 C27 C34 C35 50.5(5) . . . . ?
C28 C27 C34 C39 -125.7(4) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C29 C28 C33 C32 -0.8(5) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C28 0.9(6) . . . . ?
C33 C28 C29 C30 0.2(5) . . . . ?
C34 C27 C28 C29 -137.3(3) . . . . ?
C34 C27 C28 C33 37.6(4) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C34 C39 C38 0.4(6) . . . . ?
C35 C36 C37 C38 1.4(7) . . . . ?
C36 C37 C38 C39 -2.1(7) . . . . ?
C37 C38 C39 C34 1.2(6) . . . . ?
C39 C34 C35 C36 -1.2(6) . . . . ?
C40 N6 N9 C42 -1.1(4) . . . . ?
C40 N6 N9 C46 -177.1(3) . . . . ?
C40 C41 C42 N9 -1.5(5) . . . . ?
C42 N9 C46 N4 -170.1(4) . . . . ?
C42 N9 C46 C47 10.0(6) . . . . ?
C43 N5 N10 C45 -0.1(5) . . . . ?
C43 N5 N10 C50 -178.9(4) . . . . ?
C43 C44 C45 N10 -0.2(6) . . . . ?
C45 N10 C50 N4 179.7(4) . . . . ?
C45 N10 C50 C49 0.0(7) . . . . ?
C46 N4 C50 N10 -179.0(3) . . . . ?
C46 N4 C50 C49 0.7(5) . . . . ?
C46 N9 C42 C41 177.1(4) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C46 C47 C48 C51 179.3(4) . . . . ?
C47 C48 C49 C50 -0.8(6) . . . . ?
C47 C48 C51 C52 17.0(7) . . . . ?
C48 C49 C50 N4 0.8(6) . . . . ?
C48 C49 C50 N10 -179.6(4) . . . . ?
C48 C51 C52 C53 179.1(4) . . . . ?
C49 C48 C51 C52 -163.1(4) . . . . ?
C50 N4 C46 N9 177.9(3) . . . . ?
C50 N4 C46 C47 -2.2(5) . . . . ?
C50 N10 C45 C44 178.7(5) . . . . ?
C51 C48 C49 C50 179.3(4) . . . . ?
C51 C52 C53 C54 -170.0(4) . . . . ?
C51 C52 C53 C58 9.4(7) . . . . ?
C52 C53 C54 C55 -179.6(3) . . . . ?
C52 C53 C58 C57 179.4(4) . . . . ?
C53 C54 C55 C56 0.9(6) . . . . ?
C54 C53 C58 C57 -1.1(6) . . . . ?
C54 C55 C56 C57 -2.4(5) . . . . ?
C54 C55 C56 C59 179.1(3) . . . . ?
C55 C56 C57 C58 2.2(6) . . . . ?
C55 C56 C59 C60 131.1(4) . . . . ?
C55 C56 C59 C66 -47.3(5) . . . . ?
C56 C57 C58 C53 -0.4(6) . . . . ?
C56 C59 C60 C61 -44.5(4) . . . . ?
C56 C59 C60 C65 133.9(3) . . . . ?
C56 C59 C66 C67 -8.3(6) . . . . ?
C56 C59 C66 C73 169.4(3) . . . . ?
C57 C56 C59 C60 -47.4(5) . . . . ?
C57 C56 C59 C66 134.3(4) . . . . ?
C58 C53 C54 C55 0.9(6) . . . . ?
C59 C56 C57 C58 -179.4(4) . . . . ?
C59 C60 C61 C62 -179.6(3) . . . . ?
C59 C60 C65 C64 -179.6(3) . . . . ?
C59 C66 C67 C68 -47.4(5) . . . . ?
C59 C66 C67 C72 130.6(4) . . . . ?
C59 C66 C73 C74 131.7(4) . . . . ?
C59 C66 C73 C78 -51.0(5) . . . . ?
C60 C59 C66 C67 173.5(3) . . . . ?
C60 C59 C66 C73 -8.9(6) . . . . ?
C60 C61 C62 C63 -1.5(6) . . . . ?
C61 C60 C65 C64 -1.2(5) . . . . ?
C61 C62 C63 C64 0.3(6) . . . . ?
C62 C63 C64 C65 0.4(6) . . . . ?
C63 C64 C65 C60 0.0(6) . . . . ?
C65 C60 C61 C62 1.9(5) . . . . ?
C66 C59 C60 C61 133.8(4) . . . . ?
C66 C59 C60 C65 -47.7(5) . . . . ?
C66 C67 C68 C69 175.3(4) . . . . ?
C66 C67 C72 C71 -175.2(4) . . . . ?
C66 C73 C74 C75 178.2(4) . . . . ?
C66 C73 C78 C77 -178.7(4) . . . . ?
C67 C66 C73 C74 -50.5(5) . . . . ?
C67 C66 C73 C78 126.8(4) . . . . ?
C67 C68 C69 C70 1.2(7) . . . . ?
C68 C67 C72 C71 2.9(6) . . . . ?
C68 C69 C70 C71 0.2(8) . . . . ?
C69 C70 C71 C72 0.0(8) . . . . ?
C70 C71 C72 C67 -1.6(7) . . . . ?
C72 C67 C68 C69 -2.7(6) . . . . ?
C73 C66 C67 C68 134.8(4) . . . . ?
C73 C66 C67 C72 -47.2(5) . . . . ?
C73 C74 C75 C76 0.8(8) . . . . ?
C74 C73 C78 C77 -1.3(6) . . . . ?
C74 C75 C76 C77 -1.8(8) . . . . ?
C75 C76 C77 C78 1.3(8) . . . . ?
C76 C77 C78 C73 0.3(7) . . . . ?
C78 C73 C74 C75 0.7(7) . . . . ?
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 0.175 0.663 0.205 24 0 ' '
2 0.500 1.000 0.500 185 36 '2 CH3OH'
3 0.381 0.239 0.821 15 0 ' '
4 0.487 0.244 0.678 17 0 ' '
5 0.515 0.756 0.319 18 0 ' '
6 0.621 0.761 0.176 15 0 ' '
7 0.824 0.337 0.795 24 0 ' '
