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#$Date: 2025-10-06 11:27:18 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/07/7250701.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_7250701
loop_
_publ_author_name
'Sangrador-Pérez, Jorge'
'Jiménez-Hernández, Patricia'
'Hernández, Mar García'
'Sañudo, E. Carolina'
'Costa, Jose Sanchez'
'Resines-Urien, Esther'
_publ_section_title
;
 Colorimetric and luminescent sensing of DMF by crystalline non-porous
 pyrene-based coordination compounds
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5286
_journal_page_last               5291
_journal_paper_doi               10.1039/D5CE00600G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C203 H135 Co4 N48 O5 S8'
_chemical_formula_weight         3818.78
_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_method           SHELXL-2018/3
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                101.92(3)
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                101.39(3)
_cell_formula_units_Z            1
_cell_length_a                   12.463(3)
_cell_length_b                   17.373(4)
_cell_length_c                   21.406(4)
_cell_measurement_reflns_used    10079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.50
_cell_measurement_theta_min      10.15
_cell_volume                     4398.4(19)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XIA2 (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.549
_diffrn_measured_fraction_theta_max 0.505
_diffrn_measurement_device_type  'MD2M (Arinax)'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.729310
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.549
_diffrn_reflns_Laue_measured_fraction_max 0.505
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21382
_diffrn_reflns_point_group_measured_fraction_full 0.549
_diffrn_reflns_point_group_measured_fraction_max 0.505
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.963
_diffrn_reflns_theta_min         1.008
_diffrn_source                   'XALOC Beamline ALBA Cells'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XIA2: XSCALE'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             1965
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         10903
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0727
_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)+(0.1256P)²+4.9247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7851
_reflns_number_total             10903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00600g2.cif
_cod_data_source_block           005_ERU647_a
_cod_depositor_comments          'Adding full bibliography for 7250701.cif.'
_cod_original_cell_volume        4398.3(17)
_cod_database_code               7250701
_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.
;
_exptl_absorpt_special_details   XSCALE
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 Co 0.67925(6) 0.36231(4) 0.40930(4) 0.0416(2) Uani 1 1 d . . . . .
FE2 Co 0.46062(6) 0.41791(4) 0.29083(4) 0.0411(2) Uani 1 1 d . . . . .
S1 S 0.6372(3) 0.15719(13) 0.53173(11) 0.0963(8) Uani 1 1 d . . . . .
S2 S 0.90693(13) 0.54190(9) 0.60216(8) 0.0514(4) Uani 1 1 d . . . . .
S3 S 0.08577(17) 0.27274(12) 0.20202(11) 0.0804(6) Uani 1 1 d . . . . .
S4 S 0.5022(2) 0.43470(15) 0.06838(10) 0.0922(8) Uani 1 1 d . . . . .
O1 O 0.3097(7) 0.2079(4) 0.1013(3) 0.152(4) Uani 1 1 d D . . . .
O2 O 0.5169(7) 0.6212(4) 0.1384(4) 0.129(3) Uani 1 1 d . . . . .
O3 O 0.0882(8) 0.1679(10) 0.0807(8) 0.151(6) Uani 0.5 1 d D U P . .
N1 N 0.6313(4) 0.2680(3) 0.4552(2) 0.0501(12) Uani 1 1 d . . . . .
N2 N 0.7737(4) 0.4350(3) 0.4938(2) 0.0482(12) Uani 1 1 d . . . . .
N3 N 0.2952(4) 0.3591(3) 0.2645(2) 0.0487(12) Uani 1 1 d . . . . .
N4 N 0.4725(4) 0.4239(3) 0.1946(2) 0.0456(11) Uani 1 1 d . . . . .
N5 N 0.5849(4) 0.2859(3) 0.3216(2) 0.0436(11) Uani 1 1 d . . . . .
N6 N 0.5159(4) 0.3058(3) 0.2749(2) 0.0392(10) Uani 1 1 d . . . . .
N7 N 0.5357(4) 0.1834(3) 0.2390(2) 0.0412(10) Uani 1 1 d . . . . .
N8 N 0.5311(4) 0.1041(3) 0.2049(2) 0.0434(11) Uani 1 1 d . . . . .
N9 N 0.6384(4) 0.4722(3) 0.3142(2) 0.0434(11) Uani 1 1 d . . . . .
N10 N 0.7186(4) 0.4479(3) 0.3519(2) 0.0410(10) Uani 1 1 d . . . . .
N11 N 0.7992(4) 0.5091(3) 0.2839(2) 0.0431(11) Uani 1 1 d . . . . .
N12 N 0.8675(4) 0.5341(3) 0.2401(2) 0.0440(11) Uani 1 1 d . . . . .
N13 N 0.5370(4) 0.4076(3) 0.4312(2) 0.0450(11) Uani 1 1 d . . . . .
N14 N 0.4451(4) 0.4069(3) 0.3874(2) 0.0436(11) Uani 1 1 d . . . . .
N15 N 0.3907(4) 0.3962(3) 0.4797(2) 0.0507(12) Uani 1 1 d . . . . .
N16 N 0.3359(5) 0.3776(3) 0.5323(3) 0.0582(14) Uani 1 1 d . . . . .
N17 N 0.8166(4) 0.3092(3) 0.3878(2) 0.0479(12) Uani 1 1 d . . . . .
N18 N 0.8681(4) 0.3061(3) 0.3322(2) 0.0464(11) Uani 1 1 d . . . . .
N19 N 0.9571(4) 0.2535(3) 0.4013(2) 0.0455(11) Uani 1 1 d . . . . .
N20 N 1.0408(4) 0.2200(3) 0.4259(2) 0.0488(12) Uani 1 1 d . . . . .
N21 N 0.4233(4) 0.5347(3) 0.3088(2) 0.0446(11) Uani 1 1 d . . . . .
N22 N 0.3860(4) 0.5641(3) 0.3661(2) 0.0522(13) Uani 1 1 d . . . . .
N23 N 0.3810(4) 0.6480(3) 0.3035(2) 0.0465(11) Uani 1 1 d . . . . .
N24 N 0.3601(4) 0.7188(3) 0.2867(3) 0.0508(12) Uani 1 1 d . . . . .
C1 C 0.6315(6) 0.2215(4) 0.4863(3) 0.0526(15) Uani 1 1 d . . . . .
C2 C 0.8291(5) 0.4775(3) 0.5392(3) 0.0440(13) Uani 1 1 d . . . . .
C3 C 0.2075(5) 0.3237(3) 0.2385(3) 0.0465(14) Uani 1 1 d . . . . .
C4 C 0.4847(6) 0.4275(4) 0.1424(3) 0.0566(16) Uani 1 1 d . . . . .
C5 C 0.5944(5) 0.2122(3) 0.2985(3) 0.0423(12) Uani 1 1 d . . . . .
H5 H 0.635522 0.183815 0.319977 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4877(5) 0.2436(3) 0.2257(3) 0.0433(13) Uani 1 1 d . . . . .
H6 H 0.442235 0.240700 0.187696 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4751(5) 0.0829(3) 0.1489(3) 0.0465(13) Uani 1 1 d . . . . .
H7 H 0.441404 0.119291 0.132544 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4636(5) 0.0005(3) 0.1098(3) 0.0441(13) Uani 1 1 d . . . . .
C9 C 0.5148(5) -0.0536(3) 0.1361(3) 0.0499(14) Uani 1 1 d . . . . .
H9 H 0.555343 -0.036599 0.177269 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5051(5) -0.1312(4) 0.1013(3) 0.0565(16) Uani 1 1 d . . . . .
H10 H 0.538433 -0.166416 0.119403 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4457(5) -0.1580(3) 0.0388(3) 0.0494(14) Uani 1 1 d . . . . .
C12 C 0.3934(5) -0.1051(3) 0.0119(3) 0.0479(14) Uani 1 1 d . . . . .
C13 C 0.4017(5) -0.0236(3) 0.0478(3) 0.0468(13) Uani 1 1 d . . . . .
C14 C 0.3449(5) 0.0270(3) 0.0181(3) 0.0510(15) Uani 1 1 d . . . . .
H14 H 0.349972 0.079851 0.040480 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2850(5) 0.0005(4) -0.0407(3) 0.0534(15) Uani 1 1 d . . . . .
H15 H 0.248170 0.035083 -0.057470 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2760(5) -0.0789(4) -0.0785(3) 0.0522(15) Uani 1 1 d . . . . .
C17 C 0.3302(5) -0.1319(3) -0.0515(3) 0.0458(13) Uani 1 1 d . . . . .
C18 C 0.3242(5) -0.2118(4) -0.0877(3) 0.0504(14) Uani 1 1 d . . . . .
C19 C 0.2620(5) -0.2356(4) -0.1501(3) 0.0560(16) Uani 1 1 d . . . . .
H19 H 0.256698 -0.287551 -0.174458 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2095(5) -0.1851(4) -0.1758(3) 0.0556(15) Uani 1 1 d . . . . .
H20 H 0.168853 -0.202936 -0.216931 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2166(5) -0.1064(4) -0.1405(3) 0.0562(16) Uani 1 1 d . . . . .
H21 H 0.181218 -0.072083 -0.158622 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3787(6) -0.2630(4) -0.0589(3) 0.0604(17) Uani 1 1 d . . . . .
H22 H 0.375533 -0.314930 -0.082596 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4344(5) -0.2395(4) 0.0008(3) 0.0563(16) Uani 1 1 d . . . . .
H23 H 0.466343 -0.275812 0.018312 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8136(5) 0.4702(3) 0.3323(3) 0.0412(12) Uani 1 1 d . . . . .
H24 H 0.880535 0.460929 0.348829 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6905(4) 0.5095(3) 0.2750(3) 0.0433(13) Uani 1 1 d . . . . .
H25 H 0.657352 0.532914 0.245148 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9668(5) 0.5227(3) 0.2464(3) 0.0481(14) Uani 1 1 d . . . . .
H26 H 0.991244 0.505746 0.282629 0.058 Uiso 1 1 calc R U . . .
C27 C 1.0422(4) 0.5348(3) 0.2004(3) 0.0433(13) Uani 1 1 d . . . . .
C28 C 1.1336(5) 0.4990(3) 0.2066(3) 0.0467(13) Uani 1 1 d . . . . .
H28 H 1.147876 0.479041 0.242910 0.056 Uiso 1 1 calc R U . . .
C29 C 1.2016(5) 0.4929(4) 0.1603(3) 0.0514(15) Uani 1 1 d . . . . .
H29 H 1.261126 0.468761 0.165576 0.062 Uiso 1 1 calc R U . . .
C30 C 1.1829(5) 0.5224(4) 0.1055(3) 0.0522(15) Uani 1 1 d . . . . .
C31 C 1.0946(5) 0.5637(3) 0.0997(3) 0.0500(14) Uani 1 1 d . . . . .
C32 C 1.0246(5) 0.5713(3) 0.1482(3) 0.0449(13) Uani 1 1 d . . . . .
C33 C 0.9397(5) 0.6150(3) 0.1399(3) 0.0522(15) Uani 1 1 d . . . . .
H33 H 0.893338 0.621685 0.171086 0.063 Uiso 1 1 calc R U . . .
C34 C 0.9254(6) 0.6469(4) 0.0872(3) 0.0633(18) Uani 1 1 d . . . . .
H34 H 0.870764 0.676026 0.084064 0.076 Uiso 1 1 calc R U . . .
C35 C 0.9920(6) 0.6367(4) 0.0369(3) 0.0615(17) Uani 1 1 d . . . . .
C36 C 1.0772(5) 0.5950(4) 0.0440(3) 0.0549(15) Uani 1 1 d . . . . .
C37 C 1.1460(6) 0.5837(4) -0.0051(3) 0.0641(18) Uani 1 1 d . . . . .
C38 C 1.2310(6) 0.5425(5) 0.0032(4) 0.070(2) Uani 1 1 d . . . . .
H38 H 1.276089 0.535476 -0.028651 0.084 Uiso 1 1 calc R U . . .
C39 C 1.2491(6) 0.5134(5) 0.0546(4) 0.0665(19) Uani 1 1 d . . . . .
H39 H 1.306155 0.486437 0.057844 0.080 Uiso 1 1 calc R U . . .
C40 C 1.1246(7) 0.6131(5) -0.0603(4) 0.077(2) Uani 1 1 d . . . . .
H40 H 1.167665 0.604757 -0.093066 0.092 Uiso 1 1 calc R U . . .
C41 C 1.0422(7) 0.6535(5) -0.0672(4) 0.077(2) Uani 1 1 d . . . . .
H41 H 1.030575 0.672974 -0.104016 0.093 Uiso 1 1 calc R U . . .
C42 C 0.9756(7) 0.6657(5) -0.0189(4) 0.076(2) Uani 1 1 d . . . . .
H42 H 0.919681 0.693305 -0.023820 0.091 Uiso 1 1 calc R U . . .
C43 C 0.5002(5) 0.4018(3) 0.4857(3) 0.0481(14) Uani 1 1 d . . . . .
H43 H 0.544121 0.401644 0.523407 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3584(5) 0.4004(3) 0.4180(3) 0.0464(14) Uani 1 1 d . . . . .
H44 H 0.286501 0.398924 0.400433 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2363(6) 0.3722(3) 0.5250(3) 0.0591(17) Uani 1 1 d . . . . .
H45 H 0.202793 0.384671 0.488708 0.071 Uiso 1 1 calc R U . . .
C46 C 0.1665(5) 0.3459(3) 0.5736(3) 0.0488(14) Uani 1 1 d . . . . .
C47 C 0.0609(5) 0.3602(3) 0.5674(3) 0.0516(15) Uani 1 1 d . . . . .
H47 H 0.041229 0.387811 0.536797 0.062 Uiso 1 1 calc R U . . .
C48 C -0.0148(6) 0.3353(4) 0.6047(3) 0.0531(15) Uani 1 1 d . . . . .
H48 H -0.084380 0.346813 0.599411 0.064 Uiso 1 1 calc R U . . .
C49 C 0.0101(5) 0.2923(3) 0.6511(3) 0.0489(14) Uani 1 1 d . . . . .
C50 C 0.1175(5) 0.2770(3) 0.6600(3) 0.0490(14) Uani 1 1 d . . . . .
C51 C 0.1982(5) 0.3045(3) 0.6215(3) 0.0489(14) Uani 1 1 d . . . . .
C52 C 0.3050(6) 0.2861(4) 0.6319(3) 0.0571(16) Uani 1 1 d . . . . .
H52 H 0.359906 0.304572 0.608708 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3266(5) 0.2427(4) 0.6746(3) 0.0578(16) Uani 1 1 d . . . . .
H53 H 0.396223 0.231091 0.679295 0.069 Uiso 1 1 calc R U . . .
C54 C 0.2481(6) 0.2134(4) 0.7134(3) 0.0562(16) Uani 1 1 d . . . . .
C55 C 0.1415(5) 0.2316(3) 0.7060(3) 0.0498(14) Uani 1 1 d . . . . .
C56 C 0.0624(6) 0.2044(4) 0.7434(3) 0.0561(16) Uani 1 1 d . . . . .
C57 C 0.0898(7) 0.1595(4) 0.7877(3) 0.0679(19) Uani 1 1 d . . . . .
H57 H 0.038624 0.142598 0.813682 0.081 Uiso 1 1 calc R U . . .
C58 C 0.1938(7) 0.1401(4) 0.7932(4) 0.073(2) Uani 1 1 d . . . . .
H58 H 0.210434 0.109124 0.821924 0.087 Uiso 1 1 calc R U . . .
C59 C 0.2711(7) 0.1664(4) 0.7564(4) 0.0669(18) Uani 1 1 d . . . . .
H59 H 0.339619 0.152815 0.760187 0.080 Uiso 1 1 calc R U . . .
C60 C -0.0447(6) 0.2224(4) 0.7338(3) 0.0592(17) Uani 1 1 d . . . . .
H60 H -0.097789 0.204775 0.758385 0.071 Uiso 1 1 calc R U . . .
C61 C -0.0704(5) 0.2638(4) 0.6905(3) 0.0550(16) Uani 1 1 d . . . . .
H61 H -0.140633 0.274471 0.685654 0.066 Uiso 1 1 calc R U . . .
C62 C 0.9535(5) 0.2731(3) 0.3431(3) 0.0479(14) Uani 1 1 d . . . . .
H62 H 1.004074 0.264639 0.314690 0.057 Uiso 1 1 calc R U . . .
C63 C 0.8716(5) 0.2781(3) 0.4279(3) 0.0473(14) Uani 1 1 d . . . . .
H63 H 0.854601 0.273553 0.468502 0.057 Uiso 1 1 calc R U . . .
C64 C 1.0099(5) 0.1757(3) 0.4649(3) 0.0460(13) Uani 1 1 d . . . . .
H64 H 0.936926 0.166632 0.472735 0.055 Uiso 1 1 calc R U . . .
C65 C 1.0896(5) 0.1395(3) 0.4970(3) 0.0466(14) Uani 1 1 d . . . . .
C66 C 1.1960(5) 0.1465(3) 0.4794(3) 0.0480(14) Uani 1 1 d . . . . .
H66 H 1.214570 0.174350 0.447839 0.058 Uiso 1 1 calc R U . . .
C67 C 1.2734(5) 0.1127(4) 0.5079(3) 0.0509(15) Uani 1 1 d . . . . .
H67 H 1.343790 0.118799 0.495943 0.061 Uiso 1 1 calc R U . . .
C68 C 1.2467(5) 0.0693(3) 0.5549(3) 0.0460(13) Uani 1 1 d . . . . .
C69 C 1.1385(5) 0.0609(3) 0.5736(3) 0.0473(14) Uani 1 1 d . . . . .
C70 C 1.0589(5) 0.0973(3) 0.5441(3) 0.0461(13) Uani 1 1 d . . . . .
C71 C 0.9520(5) 0.0880(3) 0.5658(3) 0.0477(14) Uani 1 1 d . . . . .
H71 H 0.899039 0.111448 0.548120 0.057 Uiso 1 1 calc R U . . .
C72 C 0.9267(5) 0.0464(3) 0.6111(3) 0.0494(14) Uani 1 1 d . . . . .
H72 H 0.856768 0.041751 0.623670 0.059 Uiso 1 1 calc R U . . .
C73 C 1.0048(5) 0.0092(3) 0.6404(3) 0.0483(14) Uani 1 1 d . . . . .
C74 C 1.1104(5) 0.0172(3) 0.6209(3) 0.0441(13) Uani 1 1 d . . . . .
C75 C 1.1905(5) -0.0189(3) 0.6502(3) 0.0490(14) Uani 1 1 d . . . . .
C76 C 1.1615(5) -0.0624(3) 0.6961(3) 0.0505(14) Uani 1 1 d . . . . .
H76 H 1.212736 -0.086308 0.714821 0.061 Uiso 1 1 calc R U . . .
C77 C 1.0566(6) -0.0704(4) 0.7142(3) 0.0538(15) Uani 1 1 d . . . . .
H77 H 1.038117 -0.099359 0.745072 0.065 Uiso 1 1 calc R U . . .
C78 C 0.9792(5) -0.0353(3) 0.6864(3) 0.0521(15) Uani 1 1 d . . . . .
H78 H 0.909016 -0.041531 0.698615 0.062 Uiso 1 1 calc R U . . .
C79 C 1.2993(5) -0.0079(4) 0.6303(3) 0.0546(16) Uani 1 1 d . . . . .
H79 H 1.352404 -0.030378 0.648923 0.066 Uiso 1 1 calc R U . . .
C80 C 1.3250(5) 0.0335(4) 0.5860(3) 0.0529(15) Uani 1 1 d . . . . .
H80 H 1.395922 0.039450 0.574764 0.064 Uiso 1 1 calc R U . . .
C81 C 0.4193(5) 0.5850(3) 0.2718(3) 0.0435(13) Uani 1 1 d . . . . .
H81 H 0.439321 0.578992 0.230673 0.052 Uiso 1 1 calc R U . . .
C82 C 0.3620(5) 0.6333(4) 0.3610(3) 0.0530(15) Uani 1 1 d . . . . .
H82 H 0.335684 0.666984 0.392678 0.064 Uiso 1 1 calc R U . . .
C83 C 0.3454(5) 0.7176(3) 0.2279(3) 0.0474(14) Uani 1 1 d . . . . .
H83 H 0.353833 0.672634 0.198218 0.057 Uiso 1 1 calc R U . . .
C84 C 0.3151(5) 0.7851(4) 0.2041(3) 0.0528(15) Uani 1 1 d . . . . .
C85 C 0.2631(6) 0.7648(4) 0.1405(3) 0.0598(17) Uani 1 1 d . . . . .
H85 H 0.259493 0.713589 0.115354 0.072 Uiso 1 1 calc R U . . .
C86 C 0.2170(6) 0.8181(4) 0.1137(4) 0.0624(18) Uani 1 1 d . . . . .
H86 H 0.181803 0.802278 0.071248 0.075 Uiso 1 1 calc R U . . .
C87 C 0.2224(5) 0.8963(4) 0.1500(4) 0.0605(17) Uani 1 1 d . . . . .
C88 C 0.2809(5) 0.9203(4) 0.2142(3) 0.0529(15) Uani 1 1 d . . . . .
C89 C 0.3265(5) 0.8650(3) 0.2426(3) 0.0463(14) Uani 1 1 d . . . . .
C90 C 0.3839(5) 0.8927(3) 0.3068(3) 0.0519(15) Uani 1 1 d . . . . .
H90 H 0.413620 0.856953 0.326343 0.062 Uiso 1 1 calc R U . . .
C91 C 0.3962(5) 0.9701(4) 0.3402(3) 0.0538(15) Uani 1 1 d . . . . .
H91 H 0.434140 0.985938 0.382043 0.065 Uiso 1 1 calc R U . . .
C92 C 0.3530(5) 1.0271(4) 0.3133(3) 0.0558(16) Uani 1 1 d . . . . .
C93 C 0.2936(5) 1.0021(4) 0.2499(3) 0.0526(16) Uani 1 1 d . . . . .
C94 C 0.2468(6) 1.0578(4) 0.2218(4) 0.0633(19) Uani 1 1 d . . . . .
C95 C 0.2613(6) 1.1373(4) 0.2574(5) 0.076(2) Uani 1 1 d . . . . .
H95 H 0.231100 1.174124 0.239635 0.091 Uiso 1 1 calc R U . . .
C96 C 0.3205(7) 1.1613(4) 0.3192(5) 0.076(2) Uani 1 1 d . . . . .
H96 H 0.329782 1.214259 0.342437 0.091 Uiso 1 1 calc R U . . .
C97 C 0.3655(6) 1.1079(4) 0.3464(4) 0.0648(19) Uani 1 1 d . . . . .
H97 H 0.405217 1.125509 0.387819 0.078 Uiso 1 1 calc R U . . .
C98 C 0.1857(6) 1.0289(5) 0.1573(4) 0.074(2) Uani 1 1 d . . . . .
H98 H 0.153001 1.064169 0.138862 0.088 Uiso 1 1 calc R U . . .
C99 C 0.1745(6) 0.9535(5) 0.1233(4) 0.074(2) Uani 1 1 d . . . . .
H99 H 0.135187 0.937620 0.081837 0.088 Uiso 1 1 calc R U . . .
C100 C 0.6241(11) 0.6479(7) 0.1253(5) 0.136(4) Uani 1 1 d . . . . .
H10A H 0.620384 0.670603 0.088100 0.205 Uiso 1 1 calc R U . . .
H10B H 0.659326 0.603145 0.117026 0.205 Uiso 1 1 calc R U . . .
H10C H 0.665989 0.688183 0.161751 0.205 Uiso 1 1 calc R U . . .
C101 C 0.2894(10) 0.2486(8) 0.0613(6) 0.147(5) Uani 1 1 d . . . . .
H10D H 0.354758 0.264819 0.042675 0.220 Uiso 1 1 calc R U . . .
H10E H 0.266671 0.295694 0.082761 0.220 Uiso 1 1 calc R U . . .
H10F H 0.231250 0.216518 0.027871 0.220 Uiso 1 1 calc R U . . .
C102 C 0.0018(14) 0.1120(10) 0.0341(8) 0.101(6) Uani 0.5 1 d D U P . .
H10G H -0.051221 0.140212 0.019782 0.151 Uiso 0.5 1 calc R U P . .
H10H H -0.034104 0.070692 0.053521 0.151 Uiso 0.5 1 calc R U P . .
H10I H 0.033235 0.087780 -0.002149 0.151 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0018 '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 0.0071 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3515 1.0273 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1319 0.1323 '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
N2 FE1 N1 91.53(19) . . ?
N2 FE1 N10 95.38(18) . . ?
N1 FE1 N10 173.01(18) . . ?
N2 FE1 N13 91.82(18) . . ?
N1 FE1 N13 90.68(19) . . ?
N10 FE1 N13 90.15(17) . . ?
N2 FE1 N5 178.65(17) . . ?
N1 FE1 N5 88.30(19) . . ?
N10 FE1 N5 84.76(17) . . ?
N13 FE1 N5 89.52(17) . . ?
N2 FE1 N17 89.77(18) . . ?
N1 FE1 N17 85.94(19) . . ?
N10 FE1 N17 93.02(18) . . ?
N13 FE1 N17 176.30(19) . . ?
N5 FE1 N17 88.88(17) . . ?
N3 FE2 N4 90.2(2) . . ?
N3 FE2 N21 92.96(18) . . ?
N4 FE2 N21 89.31(18) . . ?
N3 FE2 N14 88.24(19) . . ?
N4 FE2 N14 177.73(18) . . ?
N21 FE2 N14 92.38(17) . . ?
N3 FE2 N6 92.84(17) . . ?
N4 FE2 N6 90.39(17) . . ?
N21 FE2 N6 174.19(18) . . ?
N14 FE2 N6 88.08(16) . . ?
N3 FE2 N9 175.76(16) . . ?
N4 FE2 N9 88.08(19) . . ?
N21 FE2 N9 90.88(17) . . ?
N14 FE2 N9 93.41(18) . . ?
N6 FE2 N9 83.32(16) . . ?
C1 N1 FE1 163.5(5) . . ?
C2 N2 FE1 176.9(5) . . ?
C3 N3 FE2 167.6(5) . . ?
C4 N4 FE2 176.5(5) . . ?
C5 N5 N6 107.0(4) . . ?
C5 N5 FE1 123.8(4) . . ?
N6 N5 FE1 128.7(3) . . ?
C6 N6 N5 107.5(4) . . ?
C6 N6 FE2 129.4(4) . . ?
N5 N6 FE2 122.9(3) . . ?
C5 N7 C6 106.4(4) . . ?
C5 N7 N8 120.3(4) . . ?
C6 N7 N8 133.3(5) . . ?
C7 N8 N7 115.6(4) . . ?
C25 N9 N10 106.7(4) . . ?
C25 N9 FE2 120.8(4) . . ?
N10 N9 FE2 127.6(3) . . ?
C24 N10 N9 107.4(4) . . ?
C24 N10 FE1 127.0(3) . . ?
N9 N10 FE1 123.5(3) . . ?
C25 N11 C24 106.2(5) . . ?
C25 N11 N12 119.9(5) . . ?
C24 N11 N12 133.1(5) . . ?
C26 N12 N11 116.9(5) . . ?
C43 N13 N14 106.4(5) . . ?
C43 N13 FE1 119.1(4) . . ?
N14 N13 FE1 126.9(3) . . ?
C44 N14 N13 107.3(5) . . ?
C44 N14 FE2 131.0(4) . . ?
N13 N14 FE2 121.6(3) . . ?
C43 N15 C44 106.5(5) . . ?
C43 N15 N16 117.1(5) . . ?
C44 N15 N16 135.8(5) . . ?
C45 N16 N15 115.3(6) . . ?
C63 N17 N18 108.1(4) . . ?
C63 N17 FE1 124.3(4) . . ?
N18 N17 FE1 127.5(3) . . ?
C62 N18 N17 105.4(5) . . ?
C62 N19 C63 105.8(5) . . ?
C62 N19 N20 122.9(5) . . ?
C63 N19 N20 131.1(5) . . ?
C64 N20 N19 113.6(5) . . ?
C81 N21 N22 108.9(4) . . ?
C81 N21 FE2 131.0(4) . . ?
N22 N21 FE2 119.9(4) . . ?
C82 N22 N21 105.8(5) . . ?
C82 N23 C81 106.8(4) . . ?
C82 N23 N24 120.3(4) . . ?
C81 N23 N24 132.9(5) . . ?
C83 N24 N23 116.8(5) . . ?
N1 C1 S1 177.6(7) . . ?
N2 C2 S2 177.1(5) . . ?
N3 C3 S3 179.0(5) . . ?
N4 C4 S4 178.8(6) . . ?
N5 C5 N7 110.0(5) . . ?
N6 C6 N7 109.1(5) . . ?
N8 C7 C8 119.7(5) . . ?
C13 C8 C9 121.0(5) . . ?
C13 C8 C7 120.2(5) . . ?
C9 C8 C7 118.8(5) . . ?
C10 C9 C8 120.4(6) . . ?
C9 C10 C11 121.0(6) . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 C23 122.2(5) . . ?
C12 C11 C23 118.3(6) . . ?
C11 C12 C17 120.3(5) . . ?
C11 C12 C13 120.5(5) . . ?
C17 C12 C13 119.1(5) . . ?
C8 C13 C14 124.4(5) . . ?
C8 C13 C12 117.7(5) . . ?
C14 C13 C12 117.9(5) . . ?
C15 C14 C13 122.1(5) . . ?
C14 C15 C16 122.1(6) . . ?
C21 C16 C17 119.1(5) . . ?
C21 C16 C15 122.6(6) . . ?
C17 C16 C15 118.3(6) . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 C12 120.5(5) . . ?
C18 C17 C12 119.2(5) . . ?
C19 C18 C22 123.9(5) . . ?
C19 C18 C17 117.5(6) . . ?
C22 C18 C17 118.6(6) . . ?
C20 C19 C18 122.2(6) . . ?
C19 C20 C21 120.2(6) . . ?
C16 C21 C20 120.7(6) . . ?
C23 C22 C18 122.5(6) . . ?
C22 C23 C11 120.9(6) . . ?
N10 C24 N11 109.5(5) . . ?
N9 C25 N11 110.3(5) . . ?
N12 C26 C27 123.8(5) . . ?
C28 C27 C32 120.0(5) . . ?
C28 C27 C26 114.5(5) . . ?
C32 C27 C26 125.2(5) . . ?
C29 C28 C27 121.4(6) . . ?
C28 C29 C30 120.8(5) . . ?
C29 C30 C39 122.2(6) . . ?
C29 C30 C31 119.1(6) . . ?
C39 C30 C31 118.7(6) . . ?
C32 C31 C36 120.9(6) . . ?
C32 C31 C30 120.3(5) . . ?
C36 C31 C30 118.8(6) . . ?
C27 C32 C31 118.1(5) . . ?
C27 C32 C33 124.7(5) . . ?
C31 C32 C33 117.1(5) . . ?
C34 C33 C32 121.7(6) . . ?
C33 C34 C35 121.7(6) . . ?
C42 C35 C36 119.2(7) . . ?
C42 C35 C34 122.7(7) . . ?
C36 C35 C34 118.1(6) . . ?
C35 C36 C31 120.4(6) . . ?
C35 C36 C37 119.9(6) . . ?
C31 C36 C37 119.7(6) . . ?
C40 C37 C38 122.7(7) . . ?
C40 C37 C36 118.4(7) . . ?
C38 C37 C36 118.9(6) . . ?
C39 C38 C37 122.4(7) . . ?
C38 C39 C30 121.5(7) . . ?
C41 C40 C37 121.8(8) . . ?
C40 C41 C42 120.1(7) . . ?
C41 C42 C35 120.7(8) . . ?
N13 C43 N15 110.7(6) . . ?
N14 C44 N15 109.1(5) . . ?
N16 C45 C46 121.2(6) . . ?
C47 C46 C51 119.3(6) . . ?
C47 C46 C45 114.8(6) . . ?
C51 C46 C45 125.8(5) . . ?
C48 C47 C46 122.2(6) . . ?
C47 C48 C49 121.3(6) . . ?
C48 C49 C50 118.9(6) . . ?
C48 C49 C61 122.1(6) . . ?
C50 C49 C61 119.1(6) . . ?
C49 C50 C55 118.7(6) . . ?
C49 C50 C51 120.0(6) . . ?
C55 C50 C51 121.3(6) . . ?
C50 C51 C52 117.5(6) . . ?
C50 C51 C46 118.4(5) . . ?
C52 C51 C46 124.1(6) . . ?
C53 C52 C51 120.9(7) . . ?
C52 C53 C54 123.4(6) . . ?
C59 C54 C55 119.4(7) . . ?
C59 C54 C53 122.6(7) . . ?
C55 C54 C53 117.9(6) . . ?
C56 C55 C54 119.8(6) . . ?
C56 C55 C50 121.3(6) . . ?
C54 C55 C50 118.9(6) . . ?
C55 C56 C57 119.2(7) . . ?
C55 C56 C60 118.2(6) . . ?
C57 C56 C60 122.6(7) . . ?
C58 C57 C56 120.5(8) . . ?
C59 C58 C57 120.4(7) . . ?
C58 C59 C54 120.7(7) . . ?
C61 C60 C56 122.0(6) . . ?
C60 C61 C49 120.7(6) . . ?
N18 C62 N19 110.9(5) . . ?
N17 C63 N19 109.8(5) . . ?
N20 C64 C65 120.0(5) . . ?
C66 C65 C70 120.7(5) . . ?
C66 C65 C64 119.2(5) . . ?
C70 C65 C64 120.1(5) . . ?
C67 C66 C65 121.2(6) . . ?
C66 C67 C68 120.4(5) . . ?
C67 C68 C69 119.5(5) . . ?
C67 C68 C80 122.2(5) . . ?
C69 C68 C80 118.3(5) . . ?
C74 C69 C68 120.1(5) . . ?
C74 C69 C70 120.4(5) . . ?
C68 C69 C70 119.5(5) . . ?
C65 C70 C69 118.6(5) . . ?
C65 C70 C71 124.4(5) . . ?
C69 C70 C71 116.9(5) . . ?
C72 C71 C70 121.9(5) . . ?
C71 C72 C73 121.7(5) . . ?
C78 C73 C74 119.3(5) . . ?
C78 C73 C72 122.3(5) . . ?
C74 C73 C72 118.4(6) . . ?
C73 C74 C69 120.7(5) . . ?
C73 C74 C75 119.3(5) . . ?
C69 C74 C75 120.0(5) . . ?
C76 C75 C74 119.4(5) . . ?
C76 C75 C79 122.7(5) . . ?
C74 C75 C79 117.9(5) . . ?
C77 C76 C75 120.5(6) . . ?
C78 C77 C76 120.2(6) . . ?
C77 C78 C73 121.2(6) . . ?
C80 C79 C75 121.7(5) . . ?
C79 C80 C68 122.0(6) . . ?
N21 C81 N23 108.5(5) . . ?
N22 C82 N23 110.1(5) . . ?
N24 C83 C84 121.9(5) . . ?
C85 C84 C89 119.8(5) . . ?
C85 C84 C83 114.8(5) . . ?
C89 C84 C83 125.2(6) . . ?
C86 C85 C84 122.0(6) . . ?
C85 C86 C87 120.5(7) . . ?
C86 C87 C88 118.8(6) . . ?
C86 C87 C99 121.8(7) . . ?
C88 C87 C99 119.4(7) . . ?
C89 C88 C87 120.9(6) . . ?
C89 C88 C93 120.1(6) . . ?
C87 C88 C93 119.1(5) . . ?
C88 C89 C90 118.2(5) . . ?
C88 C89 C84 117.9(6) . . ?
C90 C89 C84 123.9(5) . . ?
C91 C90 C89 121.5(6) . . ?
C90 C91 C92 121.9(6) . . ?
C97 C92 C91 123.2(7) . . ?
C97 C92 C93 118.1(6) . . ?
C91 C92 C93 118.7(6) . . ?
C92 C93 C94 120.2(6) . . ?
C92 C93 C88 119.6(5) . . ?
C94 C93 C88 120.2(7) . . ?
C95 C94 C93 119.0(8) . . ?
C95 C94 C98 123.0(7) . . ?
C93 C94 C98 117.9(6) . . ?
C96 C95 C94 120.3(7) . . ?
C97 C96 C95 120.8(7) . . ?
C96 C97 C92 121.6(8) . . ?
C99 C98 C94 122.4(6) . . ?
C98 C99 C87 120.9(8) . . ?
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 N2 2.074(5) . ?
FE1 N1 2.098(5) . ?
FE1 N10 2.132(5) . ?
FE1 N13 2.132(4) . ?
FE1 N5 2.141(5) . ?
FE1 N17 2.143(5) . ?
FE2 N3 2.077(5) . ?
FE2 N4 2.103(5) . ?
FE2 N21 2.137(4) . ?
FE2 N14 2.139(5) . ?
FE2 N6 2.164(4) . ?
FE2 N9 2.194(5) . ?
S1 C1 1.632(7) . ?
S2 C2 1.643(7) . ?
S3 C3 1.626(7) . ?
S4 C4 1.648(7) . ?
O1 C101 1.255(12) . ?
O2 C100 1.401(13) . ?
O3 C102 1.440(5) . ?
N1 C1 1.149(7) . ?
N2 C2 1.156(7) . ?
N3 C3 1.164(7) . ?
N4 C4 1.153(8) . ?
N5 C5 1.307(6) . ?
N5 N6 1.397(6) . ?
N6 C6 1.307(7) . ?
N7 C5 1.348(7) . ?
N7 C6 1.367(6) . ?
N7 N8 1.408(6) . ?
N8 C7 1.270(7) . ?
N9 C25 1.309(7) . ?
N9 N10 1.406(6) . ?
N10 C24 1.308(7) . ?
N11 C25 1.352(7) . ?
N11 C24 1.365(7) . ?
N11 N12 1.405(6) . ?
N12 C26 1.290(7) . ?
N13 C43 1.311(7) . ?
N13 N14 1.403(6) . ?
N14 C44 1.317(7) . ?
N15 C43 1.340(7) . ?
N15 C44 1.362(7) . ?
N15 N16 1.434(7) . ?
N16 C45 1.219(8) . ?
N17 C63 1.313(7) . ?
N17 N18 1.402(7) . ?
N18 C62 1.328(7) . ?
N19 C62 1.355(7) . ?
N19 C63 1.356(7) . ?
N19 N20 1.401(6) . ?
N20 C64 1.284(7) . ?
N21 C81 1.300(7) . ?
N21 N22 1.389(6) . ?
N22 C82 1.317(7) . ?
N23 C82 1.343(7) . ?
N23 C81 1.359(6) . ?
N23 N24 1.415(6) . ?
N24 C83 1.250(7) . ?
C7 C8 1.474(7) . ?
C8 C13 1.404(8) . ?
C8 C9 1.411(7) . ?
C9 C10 1.376(8) . ?
C10 C11 1.400(8) . ?
C11 C12 1.408(8) . ?
C11 C23 1.453(8) . ?
C12 C17 1.436(8) . ?
C12 C13 1.443(7) . ?
C13 C14 1.438(8) . ?
C14 C15 1.340(8) . ?
C15 C16 1.426(8) . ?
C16 C21 1.393(8) . ?
C16 C17 1.424(8) . ?
C17 C18 1.428(8) . ?
C18 C19 1.413(9) . ?
C18 C22 1.419(9) . ?
C19 C20 1.363(9) . ?
C20 C21 1.400(9) . ?
C22 C23 1.334(9) . ?
C26 C27 1.445(8) . ?
C27 C28 1.410(7) . ?
C27 C32 1.414(8) . ?
C28 C29 1.367(8) . ?
C29 C30 1.392(8) . ?
C30 C39 1.432(9) . ?
C30 C31 1.436(8) . ?
C31 C32 1.423(8) . ?
C31 C36 1.424(9) . ?
C32 C33 1.435(7) . ?
C33 C34 1.367(9) . ?
C34 C35 1.427(10) . ?
C35 C42 1.401(10) . ?
C35 C36 1.411(9) . ?
C36 C37 1.427(9) . ?
C37 C40 1.402(10) . ?
C37 C38 1.408(10) . ?
C38 C39 1.319(10) . ?
C40 C41 1.367(11) . ?
C41 C42 1.397(11) . ?
C45 C46 1.505(9) . ?
C46 C47 1.386(8) . ?
C46 C51 1.436(9) . ?
C47 C48 1.357(9) . ?
C48 C49 1.406(9) . ?
C49 C50 1.417(8) . ?
C49 C61 1.453(9) . ?
C50 C55 1.429(9) . ?
C50 C51 1.434(8) . ?
C51 C52 1.436(8) . ?
C52 C53 1.339(9) . ?
C53 C54 1.430(9) . ?
C54 C59 1.394(9) . ?
C54 C55 1.427(9) . ?
C55 C56 1.402(9) . ?
C56 C57 1.403(9) . ?
C56 C60 1.436(9) . ?
C57 C58 1.403(11) . ?
C58 C59 1.372(10) . ?
C60 C61 1.335(9) . ?
C64 C65 1.466(8) . ?
C65 C66 1.403(8) . ?
C65 C70 1.403(8) . ?
C66 C67 1.380(8) . ?
C67 C68 1.405(8) . ?
C68 C69 1.432(8) . ?
C68 C80 1.437(8) . ?
C69 C74 1.417(8) . ?
C69 C70 1.439(8) . ?
C70 C71 1.445(8) . ?
C71 C72 1.350(8) . ?
C72 C73 1.433(8) . ?
C73 C78 1.396(8) . ?
C73 C74 1.409(8) . ?
C74 C75 1.437(8) . ?
C75 C76 1.392(8) . ?
C75 C79 1.450(8) . ?
C76 C77 1.389(9) . ?
C77 C78 1.387(8) . ?
C79 C80 1.330(8) . ?
C83 C84 1.469(8) . ?
C84 C85 1.393(9) . ?
C84 C89 1.431(8) . ?
C85 C86 1.370(8) . ?
C86 C87 1.404(9) . ?
C87 C88 1.428(9) . ?
C87 C99 1.439(9) . ?
C88 C89 1.417(8) . ?
C88 C93 1.438(9) . ?
C89 C90 1.426(8) . ?
C90 C91 1.357(8) . ?
C91 C92 1.410(9) . ?
C92 C97 1.406(9) . ?
C92 C93 1.418(9) . ?
C93 C94 1.425(8) . ?
C94 C95 1.400(10) . ?
C94 C98 1.446(11) . ?
C95 C96 1.388(11) . ?
C96 C97 1.371(10) . ?
C98 C99 1.334(11) . ?
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
C5 N5 N6 C6 -0.5(6) . . . . ?
FE1 N5 N6 C6 171.3(4) . . . . ?
C5 N5 N6 FE2 174.8(4) . . . . ?
FE1 N5 N6 FE2 -13.4(6) . . . . ?
C5 N7 N8 C7 -179.0(5) . . . . ?
C6 N7 N8 C7 3.4(9) . . . . ?
C25 N9 N10 C24 -1.4(5) . . . . ?
FE2 N9 N10 C24 153.4(4) . . . . ?
C25 N9 N10 FE1 -165.8(3) . . . . ?
FE2 N9 N10 FE1 -10.9(5) . . . . ?
C25 N11 N12 C26 -171.4(5) . . . . ?
C24 N11 N12 C26 -3.6(8) . . . . ?
C43 N13 N14 C44 -0.2(6) . . . . ?
FE1 N13 N14 C44 148.7(4) . . . . ?
C43 N13 N14 FE2 178.5(3) . . . . ?
FE1 N13 N14 FE2 -32.6(6) . . . . ?
C43 N15 N16 C45 -179.4(5) . . . . ?
C44 N15 N16 C45 -10.1(9) . . . . ?
C63 N17 N18 C62 -0.6(6) . . . . ?
FE1 N17 N18 C62 175.4(4) . . . . ?
C62 N19 N20 C64 -152.4(5) . . . . ?
C63 N19 N20 C64 32.7(8) . . . . ?
C81 N21 N22 C82 -0.8(7) . . . . ?
FE2 N21 N22 C82 -175.1(4) . . . . ?
C82 N23 N24 C83 -158.1(6) . . . . ?
C81 N23 N24 C83 21.7(10) . . . . ?
N6 N5 C5 N7 0.4(6) . . . . ?
FE1 N5 C5 N7 -171.9(3) . . . . ?
C6 N7 C5 N5 -0.2(6) . . . . ?
N8 N7 C5 N5 -178.4(5) . . . . ?
N5 N6 C6 N7 0.3(6) . . . . ?
FE2 N6 C6 N7 -174.5(3) . . . . ?
C5 N7 C6 N6 -0.1(6) . . . . ?
N8 N7 C6 N6 177.8(5) . . . . ?
N7 N8 C7 C8 -178.9(5) . . . . ?
N8 C7 C8 C13 179.9(5) . . . . ?
N8 C7 C8 C9 0.6(9) . . . . ?
C13 C8 C9 C10 0.2(9) . . . . ?
C7 C8 C9 C10 179.4(6) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C9 C10 C11 C23 179.7(6) . . . . ?
C10 C11 C12 C17 -178.7(6) . . . . ?
C23 C11 C12 C17 0.4(9) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C23 C11 C12 C13 179.7(6) . . . . ?
C9 C8 C13 C14 178.5(6) . . . . ?
C7 C8 C13 C14 -0.7(9) . . . . ?
C9 C8 C13 C12 -0.7(9) . . . . ?
C7 C8 C13 C12 -179.9(5) . . . . ?
C11 C12 C13 C8 0.3(9) . . . . ?
C17 C12 C13 C8 179.7(5) . . . . ?
C11 C12 C13 C14 -179.0(6) . . . . ?
C17 C12 C13 C14 0.4(9) . . . . ?
C8 C13 C14 C15 -178.7(6) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C13 C14 C15 C16 -1.7(10) . . . . ?
C14 C15 C16 C21 -178.1(6) . . . . ?
C14 C15 C16 C17 1.9(9) . . . . ?
C21 C16 C17 C18 0.5(9) . . . . ?
C15 C16 C17 C18 -179.5(6) . . . . ?
C21 C16 C17 C12 179.1(6) . . . . ?
C15 C16 C17 C12 -0.9(9) . . . . ?
C11 C12 C17 C16 179.2(6) . . . . ?
C13 C12 C17 C16 -0.2(9) . . . . ?
C11 C12 C17 C18 -2.2(9) . . . . ?
C13 C12 C17 C18 178.4(5) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C12 C17 C18 C19 -179.5(5) . . . . ?
C16 C17 C18 C22 -179.6(6) . . . . ?
C12 C17 C18 C22 1.8(9) . . . . ?
C22 C18 C19 C20 179.0(6) . . . . ?
C17 C18 C19 C20 0.4(9) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C17 C16 C21 C20 0.3(9) . . . . ?
C15 C16 C21 C20 -179.7(6) . . . . ?
C19 C20 C21 C16 -0.8(10) . . . . ?
C19 C18 C22 C23 -178.1(6) . . . . ?
C17 C18 C22 C23 0.6(10) . . . . ?
C18 C22 C23 C11 -2.5(10) . . . . ?
C10 C11 C23 C22 -178.9(6) . . . . ?
C12 C11 C23 C22 2.0(10) . . . . ?
N9 N10 C24 N11 0.8(5) . . . . ?
FE1 N10 C24 N11 164.5(3) . . . . ?
C25 N11 C24 N10 0.0(6) . . . . ?
N12 N11 C24 N10 -169.0(5) . . . . ?
N10 N9 C25 N11 1.5(6) . . . . ?
FE2 N9 C25 N11 -155.4(3) . . . . ?
C24 N11 C25 N9 -1.0(6) . . . . ?
N12 N11 C25 N9 169.8(4) . . . . ?
N11 N12 C26 C27 171.3(5) . . . . ?
N12 C26 C27 C28 -163.7(5) . . . . ?
N12 C26 C27 C32 9.7(9) . . . . ?
C32 C27 C28 C29 -5.2(9) . . . . ?
C26 C27 C28 C29 168.6(5) . . . . ?
C27 C28 C29 C30 0.3(9) . . . . ?
C28 C29 C30 C39 -176.8(6) . . . . ?
C28 C29 C30 C31 3.5(9) . . . . ?
C29 C30 C31 C32 -2.4(9) . . . . ?
C39 C30 C31 C32 177.8(6) . . . . ?
C29 C30 C31 C36 178.9(6) . . . . ?
C39 C30 C31 C36 -0.9(9) . . . . ?
C28 C27 C32 C31 6.0(8) . . . . ?
C26 C27 C32 C31 -167.0(5) . . . . ?
C28 C27 C32 C33 -174.9(5) . . . . ?
C26 C27 C32 C33 12.1(9) . . . . ?
C36 C31 C32 C27 176.4(6) . . . . ?
C30 C31 C32 C27 -2.3(9) . . . . ?
C36 C31 C32 C33 -2.8(9) . . . . ?
C30 C31 C32 C33 178.6(5) . . . . ?
C27 C32 C33 C34 -178.2(6) . . . . ?
C31 C32 C33 C34 0.9(9) . . . . ?
C32 C33 C34 C35 1.7(10) . . . . ?
C33 C34 C35 C42 177.0(7) . . . . ?
C33 C34 C35 C36 -2.5(11) . . . . ?
C42 C35 C36 C31 -178.9(6) . . . . ?
C34 C35 C36 C31 0.6(10) . . . . ?
C42 C35 C36 C37 0.7(10) . . . . ?
C34 C35 C36 C37 -179.8(6) . . . . ?
C32 C31 C36 C35 2.1(9) . . . . ?
C30 C31 C36 C35 -179.3(6) . . . . ?
C32 C31 C36 C37 -177.6(6) . . . . ?
C30 C31 C36 C37 1.1(9) . . . . ?
C35 C36 C37 C40 -1.6(10) . . . . ?
C31 C36 C37 C40 178.1(6) . . . . ?
C35 C36 C37 C38 179.5(6) . . . . ?
C31 C36 C37 C38 -0.8(10) . . . . ?
C40 C37 C38 C39 -178.4(7) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
C37 C38 C39 C30 -0.2(12) . . . . ?
C29 C30 C39 C38 -179.3(7) . . . . ?
C31 C30 C39 C38 0.5(11) . . . . ?
C38 C37 C40 C41 -179.4(7) . . . . ?
C36 C37 C40 C41 1.7(11) . . . . ?
C37 C40 C41 C42 -0.9(12) . . . . ?
C40 C41 C42 C35 -0.1(12) . . . . ?
C36 C35 C42 C41 0.1(11) . . . . ?
C34 C35 C42 C41 -179.3(7) . . . . ?
N14 N13 C43 N15 0.9(6) . . . . ?
FE1 N13 C43 N15 -150.9(4) . . . . ?
C44 N15 C43 N13 -1.2(6) . . . . ?
N16 N15 C43 N13 171.0(4) . . . . ?
N13 N14 C44 N15 -0.5(6) . . . . ?
FE2 N14 C44 N15 -179.1(3) . . . . ?
C43 N15 C44 N14 1.1(6) . . . . ?
N16 N15 C44 N14 -169.0(5) . . . . ?
N15 N16 C45 C46 174.6(4) . . . . ?
N16 C45 C46 C47 165.7(6) . . . . ?
N16 C45 C46 C51 -17.9(9) . . . . ?
C51 C46 C47 C48 -1.0(9) . . . . ?
C45 C46 C47 C48 175.6(5) . . . . ?
C46 C47 C48 C49 -0.9(9) . . . . ?
C47 C48 C49 C50 1.8(9) . . . . ?
C47 C48 C49 C61 -178.8(5) . . . . ?
C48 C49 C50 C55 -178.4(5) . . . . ?
C61 C49 C50 C55 2.2(8) . . . . ?
C48 C49 C50 C51 -0.7(8) . . . . ?
C61 C49 C50 C51 179.9(5) . . . . ?
C49 C50 C51 C52 -179.0(5) . . . . ?
C55 C50 C51 C52 -1.4(8) . . . . ?
C49 C50 C51 C46 -1.1(8) . . . . ?
C55 C50 C51 C46 176.5(5) . . . . ?
C47 C46 C51 C50 2.0(8) . . . . ?
C45 C46 C51 C50 -174.2(5) . . . . ?
C47 C46 C51 C52 179.7(6) . . . . ?
C45 C46 C51 C52 3.5(9) . . . . ?
C50 C51 C52 C53 2.1(9) . . . . ?
C46 C51 C52 C53 -175.6(6) . . . . ?
C51 C52 C53 C54 -1.4(10) . . . . ?
C52 C53 C54 C59 178.2(7) . . . . ?
C52 C53 C54 C55 -0.1(9) . . . . ?
C59 C54 C55 C56 2.1(9) . . . . ?
C53 C54 C55 C56 -179.6(5) . . . . ?
C59 C54 C55 C50 -177.6(6) . . . . ?
C53 C54 C55 C50 0.8(8) . . . . ?
C49 C50 C55 C56 -2.0(8) . . . . ?
C51 C50 C55 C56 -179.7(5) . . . . ?
C49 C50 C55 C54 177.6(5) . . . . ?
C51 C50 C55 C54 -0.1(8) . . . . ?
C54 C55 C56 C57 0.0(9) . . . . ?
C50 C55 C56 C57 179.7(6) . . . . ?
C54 C55 C56 C60 -178.8(5) . . . . ?
C50 C55 C56 C60 0.8(9) . . . . ?
C55 C56 C57 C58 -1.9(10) . . . . ?
C60 C56 C57 C58 176.9(6) . . . . ?
C56 C57 C58 C59 1.7(10) . . . . ?
C57 C58 C59 C54 0.5(10) . . . . ?
C55 C54 C59 C58 -2.3(10) . . . . ?
C53 C54 C59 C58 179.4(6) . . . . ?
C55 C56 C60 C61 0.1(9) . . . . ?
C57 C56 C60 C61 -178.6(6) . . . . ?
C56 C60 C61 C49 0.1(10) . . . . ?
C48 C49 C61 C60 179.3(6) . . . . ?
C50 C49 C61 C60 -1.3(9) . . . . ?
N17 N18 C62 N19 1.6(6) . . . . ?
C63 N19 C62 N18 -2.0(7) . . . . ?
N20 N19 C62 N18 -178.0(5) . . . . ?
N18 N17 C63 N19 -0.6(6) . . . . ?
FE1 N17 C63 N19 -176.7(4) . . . . ?
C62 N19 C63 N17 1.6(7) . . . . ?
N20 N19 C63 N17 177.1(5) . . . . ?
N19 N20 C64 C65 -177.1(4) . . . . ?
N20 C64 C65 C66 -6.9(8) . . . . ?
N20 C64 C65 C70 174.1(5) . . . . ?
C70 C65 C66 C67 -0.4(8) . . . . ?
C64 C65 C66 C67 -179.4(5) . . . . ?
C65 C66 C67 C68 1.0(9) . . . . ?
C66 C67 C68 C69 -0.7(9) . . . . ?
C66 C67 C68 C80 -179.7(6) . . . . ?
C67 C68 C69 C74 180.0(5) . . . . ?
C80 C68 C69 C74 -0.9(8) . . . . ?
C67 C68 C69 C70 -0.2(8) . . . . ?
C80 C68 C69 C70 178.9(5) . . . . ?
C66 C65 C70 C69 -0.4(8) . . . . ?
C64 C65 C70 C69 178.6(5) . . . . ?
C66 C65 C70 C71 179.1(5) . . . . ?
C64 C65 C70 C71 -1.9(8) . . . . ?
C74 C69 C70 C65 -179.5(5) . . . . ?
C68 C69 C70 C65 0.7(8) . . . . ?
C74 C69 C70 C71 1.0(8) . . . . ?
C68 C69 C70 C71 -178.8(5) . . . . ?
C65 C70 C71 C72 179.7(6) . . . . ?
C69 C70 C71 C72 -0.8(8) . . . . ?
C70 C71 C72 C73 0.2(9) . . . . ?
C71 C72 C73 C78 -178.7(6) . . . . ?
C71 C72 C73 C74 0.2(8) . . . . ?
C78 C73 C74 C69 179.0(5) . . . . ?
C72 C73 C74 C69 0.0(8) . . . . ?
C78 C73 C74 C75 -1.7(8) . . . . ?
C72 C73 C74 C75 179.3(5) . . . . ?
C68 C69 C74 C73 179.2(5) . . . . ?
C70 C69 C74 C73 -0.6(8) . . . . ?
C68 C69 C74 C75 -0.1(8) . . . . ?
C70 C69 C74 C75 -179.9(5) . . . . ?
C73 C74 C75 C76 1.4(8) . . . . ?
C69 C74 C75 C76 -179.3(5) . . . . ?
C73 C74 C75 C79 -178.5(5) . . . . ?
C69 C74 C75 C79 0.8(8) . . . . ?
C74 C75 C76 C77 -0.7(9) . . . . ?
C79 C75 C76 C77 179.2(6) . . . . ?
C75 C76 C77 C78 0.3(9) . . . . ?
C76 C77 C78 C73 -0.6(9) . . . . ?
C74 C73 C78 C77 1.3(8) . . . . ?
C72 C73 C78 C77 -179.7(5) . . . . ?
C76 C75 C79 C80 179.6(6) . . . . ?
C74 C75 C79 C80 -0.6(9) . . . . ?
C75 C79 C80 C68 -0.5(10) . . . . ?
C67 C68 C80 C79 -179.7(6) . . . . ?
C69 C68 C80 C79 1.2(9) . . . . ?
N22 N21 C81 N23 0.6(7) . . . . ?
FE2 N21 C81 N23 174.0(4) . . . . ?
C82 N23 C81 N21 -0.1(7) . . . . ?
N24 N23 C81 N21 -179.9(6) . . . . ?
N21 N22 C82 N23 0.8(7) . . . . ?
C81 N23 C82 N22 -0.5(7) . . . . ?
N24 N23 C82 N22 179.4(5) . . . . ?
N23 N24 C83 C84 175.5(5) . . . . ?
N24 C83 C84 C85 -157.4(6) . . . . ?
N24 C83 C84 C89 16.9(10) . . . . ?
C89 C84 C85 C86 -3.2(10) . . . . ?
C83 C84 C85 C86 171.4(7) . . . . ?
C84 C85 C86 C87 1.0(11) . . . . ?
C85 C86 C87 C88 2.7(10) . . . . ?
C85 C86 C87 C99 -179.8(7) . . . . ?
C86 C87 C88 C89 -4.1(9) . . . . ?
C99 C87 C88 C89 178.3(6) . . . . ?
C86 C87 C88 C93 175.6(6) . . . . ?
C99 C87 C88 C93 -2.0(9) . . . . ?
C87 C88 C89 C90 -180.0(6) . . . . ?
C93 C88 C89 C90 0.4(9) . . . . ?
C87 C88 C89 C84 1.9(9) . . . . ?
C93 C88 C89 C84 -177.7(6) . . . . ?
C85 C84 C89 C88 1.7(9) . . . . ?
C83 C84 C89 C88 -172.4(6) . . . . ?
C85 C84 C89 C90 -176.3(6) . . . . ?
C83 C84 C89 C90 9.7(10) . . . . ?
C88 C89 C90 C91 -0.7(9) . . . . ?
C84 C89 C90 C91 177.2(6) . . . . ?
C89 C90 C91 C92 0.0(10) . . . . ?
C90 C91 C92 C97 -179.2(6) . . . . ?
C90 C91 C92 C93 1.0(9) . . . . ?
C97 C92 C93 C94 -1.1(9) . . . . ?
C91 C92 C93 C94 178.7(6) . . . . ?
C97 C92 C93 C88 178.9(6) . . . . ?
C91 C92 C93 C88 -1.4(9) . . . . ?
C89 C88 C93 C92 0.7(9) . . . . ?
C87 C88 C93 C92 -179.0(5) . . . . ?
C89 C88 C93 C94 -179.4(6) . . . . ?
C87 C88 C93 C94 1.0(9) . . . . ?
C92 C93 C94 C95 0.5(9) . . . . ?
C88 C93 C94 C95 -179.4(6) . . . . ?
C92 C93 C94 C98 -179.1(6) . . . . ?
C88 C93 C94 C98 0.9(9) . . . . ?
C93 C94 C95 C96 0.1(10) . . . . ?
C98 C94 C95 C96 179.7(6) . . . . ?
C94 C95 C96 C97 -0.2(11) . . . . ?
C95 C96 C97 C92 -0.4(11) . . . . ?
C91 C92 C97 C96 -178.7(6) . . . . ?
C93 C92 C97 C96 1.0(10) . . . . ?
C95 C94 C98 C99 178.6(7) . . . . ?
C93 C94 C98 C99 -1.8(10) . . . . ?
C94 C98 C99 C87 0.7(11) . . . . ?
C86 C87 C99 C98 -176.3(7) . . . . ?
C88 C87 C99 C98 1.2(11) . . . . ?
