#------------------------------------------------------------------------------
#$Date: 2024-09-25 00:07:29 +0200 (Wed 25 de Sep de 2024) $
#$Revision: 294868 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/26/1572676.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_1572676
loop_
_publ_author_name
'Sarkar, Sabyasachi'
'Wu, Chang-Quan'
'Manna, Santanu'
'Samanta, Deepannita'
'Chen, Peter Ping-Yu'
'Rath, Sankar Prasad'
_publ_section_title
;
 Probing Substrate Binding inside a Paramagnetic Cavity: A NMR
 Spectroscopy Toolbox for Combined Experimental and Theoretical
 Investigation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05432F
_journal_year                    2024
_chemical_formula_sum            'C110 H143 Fe2 N9 O2'
_chemical_formula_weight         1735.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.248(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4285(14)
_cell_length_b                   17.2727(14)
_cell_length_c                   23.7474(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     9916.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63196
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.585
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+10.0530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7924
_reflns_number_total             9216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05432f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572676
_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_min   0.950
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37359(2) 0.59795(2) 0.25531(2) 0.01474(7) Uani 1 1 d . . . . .
N1 N 0.35008(6) 0.70064(8) 0.21502(6) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.32646(5) 0.53808(8) 0.18934(6) 0.0175(3) Uani 1 1 d . . . . .
N3 N 0.41810(5) 0.49585(8) 0.26919(5) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.44200(5) 0.65834(8) 0.29431(6) 0.0168(3) Uani 1 1 d . . . . .
N5 N 0.500000 0.86775(11) 0.250000 0.0217(4) Uani 1 2 d S T P . .
H5A H 0.500001 0.816807 0.250001 0.026 Uiso 1 2 calc R U P . .
O1 O 0.33523(5) 0.59303(7) 0.31540(5) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.36568(7) 0.77502(10) 0.23259(7) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.33389(7) 0.83068(10) 0.19450(8) 0.0261(4) Uani 1 1 d . . . . .
C3 C 0.29977(7) 0.78843(11) 0.15592(8) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.30920(7) 0.70807(10) 0.16893(7) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.28030(7) 0.64814(10) 0.13934(7) 0.0218(4) Uani 1 1 d . . . . .
H5B H 0.252236 0.662907 0.109342 0.026 Uiso 1 1 calc R U . . .
C6 C 0.28739(7) 0.56955(10) 0.14824(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.25659(7) 0.50888(10) 0.11580(7) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.27742(7) 0.44028(10) 0.13712(7) 0.0203(4) Uani 1 1 d . . . . .
C9 C 0.32077(7) 0.45905(10) 0.18340(7) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.35298(7) 0.40570(10) 0.21653(7) 0.0191(3) Uani 1 1 d . . . . .
H10A H 0.343062 0.352721 0.211362 0.023 Uiso 1 1 calc R U . . .
C11 C 0.39832(7) 0.42244(9) 0.25652(7) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.43401(7) 0.36546(9) 0.28766(7) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.47674(7) 0.40512(9) 0.31752(7) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.46634(7) 0.48641(9) 0.30613(6) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.49908(7) 0.54644(9) 0.32979(7) 0.0182(3) Uani 1 1 d . . . . .
H15A H 0.533358 0.532300 0.351480 0.022 Uiso 1 1 calc R U . . .
C16 C 0.48769(7) 0.62545(10) 0.32555(7) 0.0175(3) Uani 1 1 d . . . . .
C17 C 0.51969(7) 0.68276(10) 0.35912(7) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.49155(7) 0.75120(10) 0.35151(7) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.44316(7) 0.73653(9) 0.30822(7) 0.0187(3) Uani 1 1 d . . . . .
C20 C 0.40653(7) 0.79151(9) 0.27955(7) 0.0192(3) Uani 1 1 d . . . . .
C21 C 0.33398(9) 0.91848(11) 0.19290(9) 0.0360(5) Uani 1 1 d . . . . .
H21A H 0.325989 0.935944 0.152852 0.043 Uiso 1 1 calc R U . . .
H21B H 0.371236 0.937571 0.208712 0.043 Uiso 1 1 calc R U . . .
C22 C 0.29122(9) 0.95366(12) 0.22674(12) 0.0531(7) Uani 1 1 d . . . . .
H22A H 0.291540 1.010163 0.223059 0.080 Uiso 1 1 calc R U . . .
H22B H 0.300398 0.939410 0.266931 0.080 Uiso 1 1 calc R U . . .
H22C H 0.254361 0.933907 0.211880 0.080 Uiso 1 1 calc R U . . .
C23 C 0.26106(9) 0.81822(13) 0.10557(10) 0.0481(6) Uani 1 1 d . . . . .
H23A H 0.248812 0.871080 0.113969 0.058 Uiso 1 1 calc R U . . .
H23B H 0.227909 0.784628 0.099155 0.058 Uiso 1 1 calc R U . . .
C24 C 0.28808(13) 0.82018(18) 0.05199(11) 0.0783(10) Uani 1 1 d . . . . .
H24A H 0.260898 0.836639 0.019803 0.117 Uiso 1 1 calc R U . . .
H24B H 0.301758 0.768401 0.044480 0.117 Uiso 1 1 calc R U . . .
H24C H 0.319059 0.856766 0.057044 0.117 Uiso 1 1 calc R U . . .
C25 C 0.21025(7) 0.52148(11) 0.06809(7) 0.0263(4) Uani 1 1 d . . . . .
H25A H 0.204829 0.473643 0.044998 0.032 Uiso 1 1 calc R U . . .
H25B H 0.220767 0.563323 0.043240 0.032 Uiso 1 1 calc R U . . .
C26 C 0.15547(7) 0.54302(12) 0.08848(9) 0.0347(5) Uani 1 1 d . . . . .
H26A H 0.126687 0.549238 0.055533 0.052 Uiso 1 1 calc R U . . .
H26B H 0.159981 0.591710 0.109825 0.052 Uiso 1 1 calc R U . . .
H26C H 0.144733 0.501874 0.113123 0.052 Uiso 1 1 calc R U . . .
C27 C 0.26130(7) 0.36004(10) 0.11636(7) 0.0246(4) Uani 1 1 d . . . . .
H27A H 0.292106 0.324313 0.129811 0.030 Uiso 1 1 calc R U . . .
H27B H 0.256497 0.360106 0.074254 0.030 Uiso 1 1 calc R U . . .
C28 C 0.20856(8) 0.32861(11) 0.13544(9) 0.0331(4) Uani 1 1 d . . . . .
H28A H 0.200711 0.276947 0.119218 0.050 Uiso 1 1 calc R U . . .
H28B H 0.177624 0.363321 0.122299 0.050 Uiso 1 1 calc R U . . .
H28C H 0.213478 0.325379 0.177062 0.050 Uiso 1 1 calc R U . . .
C29 C 0.42286(8) 0.27990(10) 0.28592(8) 0.0255(4) Uani 1 1 d . . . . .
H29A H 0.456653 0.252288 0.303194 0.031 Uiso 1 1 calc R U . . .
H29B H 0.414390 0.263187 0.245740 0.031 Uiso 1 1 calc R U . . .
C30 C 0.37479(8) 0.25689(11) 0.31735(9) 0.0359(5) Uani 1 1 d . . . . .
H30A H 0.368511 0.200969 0.313666 0.054 Uiso 1 1 calc R U . . .
H30B H 0.341266 0.284530 0.300811 0.054 Uiso 1 1 calc R U . . .
H30C H 0.383821 0.270459 0.357684 0.054 Uiso 1 1 calc R U . . .
C31 C 0.52475(7) 0.37314(10) 0.35692(7) 0.0222(4) Uani 1 1 d . . . . .
H31A H 0.557157 0.407363 0.356271 0.027 Uiso 1 1 calc R U . . .
H31B H 0.534303 0.321478 0.343120 0.027 Uiso 1 1 calc R U . . .
C32 C 0.51286(8) 0.36582(12) 0.41796(7) 0.0329(4) Uani 1 1 d . . . . .
H32A H 0.545017 0.343163 0.441672 0.049 Uiso 1 1 calc R U . . .
H32B H 0.480582 0.332397 0.418859 0.049 Uiso 1 1 calc R U . . .
H32C H 0.505342 0.417196 0.432598 0.049 Uiso 1 1 calc R U . . .
C33 C 0.57376(7) 0.66679(10) 0.39646(7) 0.0227(4) Uani 1 1 d . . . . .
H33A H 0.597422 0.713426 0.397261 0.027 Uiso 1 1 calc R U . . .
H33B H 0.592958 0.624158 0.379428 0.027 Uiso 1 1 calc R U . . .
C34 C 0.56736(9) 0.64492(13) 0.45738(8) 0.0364(5) Uani 1 1 d . . . . .
H34A H 0.603900 0.634939 0.479103 0.055 Uiso 1 1 calc R U . . .
H34B H 0.544526 0.598235 0.457109 0.055 Uiso 1 1 calc R U . . .
H34C H 0.549543 0.687528 0.475088 0.055 Uiso 1 1 calc R U . . .
C35 C 0.50964(8) 0.82184(10) 0.38687(8) 0.0270(4) Uani 1 1 d . . . . .
H35A H 0.504718 0.868350 0.362303 0.032 Uiso 1 1 calc R U . . .
H35B H 0.549487 0.817177 0.401734 0.032 Uiso 1 1 calc R U . . .
C36 C 0.47699(10) 0.83247(12) 0.43697(8) 0.0397(5) Uani 1 1 d . . . . .
H36A H 0.490278 0.878775 0.458572 0.060 Uiso 1 1 calc R U . . .
H36B H 0.482262 0.787010 0.461850 0.060 Uiso 1 1 calc R U . . .
H36C H 0.437589 0.838415 0.422469 0.060 Uiso 1 1 calc R U . . .
C37 C 0.41550(7) 0.87548(10) 0.29721(8) 0.0232(4) Uani 1 1 d . . . . .
H37A H 0.380771 0.904672 0.285985 0.028 Uiso 1 1 calc R U . . .
H37B H 0.424674 0.878330 0.339137 0.028 Uiso 1 1 calc R U . . .
C38 C 0.46121(7) 0.91264(10) 0.27048(7) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.47529(7) 0.98901(10) 0.26310(8) 0.0231(4) Uani 1 1 d . . . . .
C40 C 0.44622(8) 1.05776(10) 0.28376(8) 0.0277(4) Uani 1 1 d . . . . .
H40A H 0.405902 1.047762 0.278463 0.033 Uiso 1 1 calc R U . . .
H40B H 0.452826 1.103612 0.260643 0.033 Uiso 1 1 calc R U . . .
C41 C 0.46596(8) 1.07503(11) 0.34610(8) 0.0320(4) Uani 1 1 d . . . . .
H41A H 0.445705 1.119689 0.358033 0.048 Uiso 1 1 calc R U . . .
H41B H 0.505634 1.086661 0.351318 0.048 Uiso 1 1 calc R U . . .
H41C H 0.459287 1.029882 0.369168 0.048 Uiso 1 1 calc R U . . .
C42 C 0.29129(7) 0.61005(9) 0.34049(7) 0.0167(3) Uani 1 1 d . . . . .
C43 C 0.29143(7) 0.59145(9) 0.39856(7) 0.0173(3) Uani 1 1 d . . . . .
C44 C 0.24289(7) 0.60588(9) 0.42101(7) 0.0196(3) Uani 1 1 d . . . . .
H44A H 0.241952 0.592527 0.459666 0.024 Uiso 1 1 calc R U . . .
C45 C 0.19527(7) 0.63880(10) 0.39039(7) 0.0200(3) Uani 1 1 d . . . . .
C46 C 0.19784(7) 0.65892(10) 0.33396(7) 0.0208(4) Uani 1 1 d . . . . .
H46A H 0.166720 0.682376 0.311881 0.025 Uiso 1 1 calc R U . . .
C47 C 0.24518(7) 0.64514(9) 0.30972(7) 0.0193(3) Uani 1 1 d . . . . .
H47A H 0.246190 0.659921 0.271347 0.023 Uiso 1 1 calc R U . . .
C48 C 0.34368(7) 0.55869(10) 0.43434(7) 0.0199(4) Uani 1 1 d . . . . .
C49 C 0.35991(7) 0.48028(10) 0.41043(8) 0.0249(4) Uani 1 1 d . . . . .
H49A H 0.330761 0.442208 0.413567 0.037 Uiso 1 1 calc R U . . .
H49B H 0.394745 0.462354 0.432161 0.037 Uiso 1 1 calc R U . . .
H49C H 0.364540 0.486468 0.370360 0.037 Uiso 1 1 calc R U . . .
C50 C 0.33574(8) 0.54563(12) 0.49657(7) 0.0307(4) Uani 1 1 d . . . . .
H50A H 0.306446 0.507304 0.498289 0.046 Uiso 1 1 calc R U . . .
H50B H 0.325342 0.594564 0.513040 0.046 Uiso 1 1 calc R U . . .
H50C H 0.370366 0.526679 0.518127 0.046 Uiso 1 1 calc R U . . .
C51 C 0.39158(7) 0.61681(11) 0.43443(7) 0.0264(4) Uani 1 1 d . . . . .
H51A H 0.398202 0.626043 0.395250 0.040 Uiso 1 1 calc R U . . .
H51B H 0.425124 0.595612 0.456671 0.040 Uiso 1 1 calc R U . . .
H51C H 0.381862 0.665721 0.451420 0.040 Uiso 1 1 calc R U . . .
C52 C 0.14312(7) 0.64909(10) 0.41862(7) 0.0234(4) Uani 1 1 d . . . . .
C53 C 0.11940(7) 0.56899(11) 0.42949(8) 0.0285(4) Uani 1 1 d . . . . .
H53A H 0.147452 0.538446 0.453464 0.043 Uiso 1 1 calc R U . . .
H53B H 0.108805 0.542343 0.393122 0.043 Uiso 1 1 calc R U . . .
H53C H 0.086798 0.575085 0.448801 0.043 Uiso 1 1 calc R U . . .
C54 C 0.15688(8) 0.69285(12) 0.47504(8) 0.0322(4) Uani 1 1 d . . . . .
H54A H 0.183121 0.662465 0.501297 0.048 Uiso 1 1 calc R U . . .
H54B H 0.122933 0.701022 0.491790 0.048 Uiso 1 1 calc R U . . .
H54C H 0.173389 0.743047 0.468114 0.048 Uiso 1 1 calc R U . . .
C55 C 0.09869(7) 0.69544(12) 0.38108(8) 0.0307(4) Uani 1 1 d . . . . .
H55A H 0.087829 0.667809 0.345173 0.046 Uiso 1 1 calc R U . . .
H55B H 0.113388 0.746485 0.373228 0.046 Uiso 1 1 calc R U . . .
H55C H 0.066354 0.701742 0.400777 0.046 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 105.33(5) . . ?
O1 Fe1 N4 98.41(5) . . ?
N1 Fe1 N4 85.83(5) . . ?
O1 Fe1 N3 98.81(5) . . ?
N1 Fe1 N3 155.81(5) . . ?
N4 Fe1 N3 89.20(5) . . ?
O1 Fe1 N2 106.01(5) . . ?
N1 Fe1 N2 89.48(5) . . ?
N4 Fe1 N2 155.50(5) . . ?
N3 Fe1 N2 85.29(5) . . ?
C4 N1 C1 106.81(14) . . ?
C4 N1 Fe1 124.88(11) . . ?
C1 N1 Fe1 127.75(11) . . ?
C6 N2 C9 105.63(14) . . ?
C6 N2 Fe1 126.19(11) . . ?
C9 N2 Fe1 127.32(11) . . ?
C14 N3 C11 105.82(13) . . ?
C14 N3 Fe1 125.77(11) . . ?
C11 N3 Fe1 126.15(11) . . ?
C16 N4 C19 106.66(13) . . ?
C16 N4 Fe1 125.08(11) . . ?
C19 N4 Fe1 125.66(11) . . ?
C38 N5 C38 110.9(2) 2_655 . ?
C38 N5 H5A 124.6 2_655 . ?
C38 N5 H5A 124.6 . . ?
C42 O1 Fe1 151.55(11) . . ?
N1 C1 C20 123.77(15) . . ?
N1 C1 C2 108.90(15) . . ?
C20 C1 C2 127.32(16) . . ?
C3 C2 C1 106.47(15) . . ?
C3 C2 C21 121.51(16) . . ?
C1 C2 C21 132.02(17) . . ?
C2 C3 C4 108.09(15) . . ?
C2 C3 C23 127.36(17) . . ?
C4 C3 C23 124.44(18) . . ?
N1 C4 C5 126.27(15) . . ?
N1 C4 C3 109.70(15) . . ?
C5 C4 C3 124.02(16) . . ?
C6 C5 C4 127.81(16) . . ?
C6 C5 H5B 116.1 . . ?
C4 C5 H5B 116.1 . . ?
N2 C6 C5 123.79(15) . . ?
N2 C6 C7 110.28(15) . . ?
C5 C6 C7 125.92(15) . . ?
C8 C7 C6 107.17(15) . . ?
C8 C7 C25 127.62(16) . . ?
C6 C7 C25 125.21(16) . . ?
C7 C8 C9 106.34(15) . . ?
C7 C8 C27 127.96(16) . . ?
C9 C8 C27 125.66(15) . . ?
N2 C9 C10 124.18(15) . . ?
N2 C9 C8 110.57(14) . . ?
C10 C9 C8 125.24(15) . . ?
C9 C10 C11 125.90(16) . . ?
C9 C10 H10A 117.1 . . ?
C11 C10 H10A 117.1 . . ?
N3 C11 C10 124.42(15) . . ?
N3 C11 C12 110.40(14) . . ?
C10 C11 C12 125.02(15) . . ?
C13 C12 C11 106.57(14) . . ?
C13 C12 C29 129.24(15) . . ?
C11 C12 C29 124.18(15) . . ?
C12 C13 C14 106.89(14) . . ?
C12 C13 C31 127.87(15) . . ?
C14 C13 C31 125.19(15) . . ?
N3 C14 C15 124.41(15) . . ?
N3 C14 C13 110.26(14) . . ?
C15 C14 C13 125.31(15) . . ?
C14 C15 C16 127.50(15) . . ?
C14 C15 H15A 116.2 . . ?
C16 C15 H15A 116.2 . . ?
N4 C16 C15 125.68(15) . . ?
N4 C16 C17 110.61(14) . . ?
C15 C16 C17 123.34(15) . . ?
C18 C17 C16 107.48(15) . . ?
C18 C17 C33 128.18(16) . . ?
C16 C17 C33 124.32(15) . . ?
C17 C18 C19 106.36(15) . . ?
C17 C18 C35 121.57(16) . . ?
C19 C18 C35 131.94(15) . . ?
N4 C19 C20 123.33(15) . . ?
N4 C19 C18 108.67(14) . . ?
C20 C19 C18 127.64(15) . . ?
C19 C20 C1 124.86(15) . . ?
C19 C20 C37 116.98(15) . . ?
C1 C20 C37 117.90(15) . . ?
C2 C21 C22 112.32(17) . . ?
C2 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C2 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.0(2) . . ?
C3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.30(15) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 115.02(15) . . ?
C8 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C8 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 113.00(15) . . ?
C12 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.71(14) . . ?
C13 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C13 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 113.77(15) . . ?
C17 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.59(16) . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 112.19(14) . . ?
C38 C37 H37A 109.2 . . ?
C20 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C20 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N5 C38 C39 107.38(16) . . ?
N5 C38 C37 120.17(15) . . ?
C39 C38 C37 132.40(16) . . ?
C38 C39 C39 107.18(10) . 2_655 ?
C38 C39 C40 125.16(16) . . ?
C39 C39 C40 127.46(10) 2_655 . ?
C39 C40 C41 112.00(15) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C47 120.31(14) . . ?
O1 C42 C43 119.72(14) . . ?
C47 C42 C43 119.96(14) . . ?
C44 C43 C42 116.73(15) . . ?
C44 C43 C48 122.73(14) . . ?
C42 C43 C48 120.53(14) . . ?
C43 C44 C45 124.33(15) . . ?
C43 C44 H44A 117.8 . . ?
C45 C44 H44A 117.8 . . ?
C46 C45 C44 116.84(15) . . ?
C46 C45 C52 123.12(15) . . ?
C44 C45 C52 120.02(14) . . ?
C47 C46 C45 120.81(15) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C46 C47 C42 121.23(15) . . ?
C46 C47 H47A 119.4 . . ?
C42 C47 H47A 119.4 . . ?
C50 C48 C43 112.15(13) . . ?
C50 C48 C51 107.17(14) . . ?
C43 C48 C51 109.34(14) . . ?
C50 C48 C49 107.47(14) . . ?
C43 C48 C49 110.92(14) . . ?
C51 C48 C49 109.71(14) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C52 C45 111.77(14) . . ?
C55 C52 C54 107.45(15) . . ?
C45 C52 C54 110.34(15) . . ?
C55 C52 C53 108.44(15) . . ?
C45 C52 C53 109.05(14) . . ?
C54 C52 C53 109.76(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 O1 1.8180(11) . ?
Fe1 N1 2.0577(13) . ?
Fe1 N4 2.0724(14) . ?
Fe1 N3 2.0733(13) . ?
Fe1 N2 2.0812(14) . ?
N1 C4 1.378(2) . ?
N1 C1 1.387(2) . ?
N2 C6 1.375(2) . ?
N2 C9 1.377(2) . ?
N3 C14 1.374(2) . ?
N3 C11 1.375(2) . ?
N4 C16 1.371(2) . ?
N4 C19 1.390(2) . ?
N5 C38 1.367(2) 2_655 ?
N5 C38 1.367(2) . ?
N5 H5A 0.8800 . ?
O1 C42 1.3330(19) . ?
C1 C20 1.415(2) . ?
C1 C2 1.464(2) . ?
C2 C3 1.359(3) . ?
C2 C21 1.517(2) . ?
C3 C4 1.433(2) . ?
C3 C23 1.505(3) . ?
C4 C5 1.386(2) . ?
C5 C6 1.381(2) . ?
C5 H5B 0.9500 . ?
C6 C7 1.446(2) . ?
C7 C8 1.358(2) . ?
C7 C25 1.498(2) . ?
C8 C9 1.449(2) . ?
C8 C27 1.504(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.382(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.446(2) . ?
C12 C13 1.360(2) . ?
C12 C29 1.502(2) . ?
C13 C14 1.446(2) . ?
C13 C31 1.497(2) . ?
C14 C15 1.379(2) . ?
C15 C16 1.394(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.431(2) . ?
C17 C18 1.366(2) . ?
C17 C33 1.507(2) . ?
C18 C19 1.473(2) . ?
C18 C35 1.511(2) . ?
C19 C20 1.411(2) . ?
C20 C37 1.517(2) . ?
C21 C22 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.516(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.533(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.531(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.524(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.525(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.536(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.381(2) . ?
C39 C39 1.435(3) 2_655 ?
C39 C40 1.502(2) . ?
C40 C41 1.519(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.391(2) . ?
C42 C43 1.416(2) . ?
C43 C44 1.391(2) . ?
C43 C48 1.536(2) . ?
C44 C45 1.401(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.394(2) . ?
C45 C52 1.533(2) . ?
C46 C47 1.385(2) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C50 1.535(2) . ?
C48 C51 1.541(2) . ?
C48 C49 1.542(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C55 1.528(2) . ?
C52 C54 1.533(3) . ?
C52 C53 1.536(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
