#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:44:57 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294559 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/65/7716544.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_7716544
loop_
_publ_author_name
'Harland, Jill B.'
'LaLonde, Ashley B.'
'Thomas, Diamond J.'
'Castella, Daniel G.'
'Kampf, Jeff W.'
'Zeller, Matthias'
'Alp, E. Ercan'
'Hu, Michael Y.'
'Zhao, Jiyong'
'Lehnert, Nicolai'
_publ_section_title
;
 Vibrational properties of heme-nitrosoalkane complexes in comparison with
 those of their HNO analogs, and reactivity studies towards nitric oxide
 and Lewis acids.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13906
_journal_page_last               13924
_journal_paper_doi               10.1039/d4dt01632g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H41 Fe N5 O2, C56 H39 Fe N6 O, C4 H8 O'
_chemical_formula_sum            'C114 H89 Fe2 N11 O4'
_chemical_formula_weight         1788.66
_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-2014/6
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.5688(10)
_cell_angle_beta                 100.6223(10)
_cell_angle_gamma                109.2852(13)
_cell_formula_units_Z            2
_cell_length_a                   11.75223(16)
_cell_length_b                   17.0546(2)
_cell_length_c                   23.4214(2)
_cell_measurement_reflns_used    67011
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      73.4570
_cell_measurement_theta_min      1.9740
_cell_volume                     4316.47(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            137394
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.953
_diffrn_reflns_theta_min         2.769
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       plate
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         17016
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0436
_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)+(0.0587P)²+3.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16662
_reflns_number_total             17016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01632g2.cif
_cod_data_source_block           abm3194a
_cod_depositor_comments
'Adding full bibliography for 7716540--7716544.cif.'
_cod_original_cell_volume        4316.45(10)
_cod_database_code               7716544
_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   0.538
_shelx_estimated_absorpt_t_max   0.699
_shelxl_version_number           2014/6
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 0.93522(2) 0.73872(2) 0.85821(2) 0.01775(8) Uani 1 1 d . . . . .
Fe2 Fe 0.04987(2) 0.26908(2) 0.63134(2) 0.01666(7) Uani 1 1 d . . . . .
O1 O 1.0283(3) 0.89209(17) 0.92785(12) 0.0268(6) Uani 0.5 1 d . . P A 1
O2 O 0.7169(3) 0.60533(19) 0.84359(13) 0.0314(6) Uani 0.5 1 d . . P B 2
N1 N 0.95466(14) 0.75892(9) 0.77668(6) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.79648(14) 0.78359(10) 0.84853(6) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.91457(14) 0.71710(10) 0.93943(6) 0.0204(3) Uani 1 1 d . . . . .
N4 N 1.07254(14) 0.69255(10) 0.86763(6) 0.0195(3) Uani 1 1 d . . . . .
N5 N 1.05170(16) 0.85142(12) 0.89135(7) 0.0277(4) Uani 1 1 d . . . . .
H5NA H 1.0140 0.8883 0.8795 0.033 Uiso 0.5 1 calc R U P A 2
H5NB H 1.0609 0.8547 0.9310 0.033 Uiso 0.5 1 calc R U P A 2
N6 N 0.81079(16) 0.62487(13) 0.82835(7) 0.0309(4) Uani 1 1 d . . . . .
H6NA H 0.8153 0.5927 0.8577 0.037 Uiso 0.5 1 calc R U P B 1
H6NB H 0.7351 0.6301 0.8231 0.037 Uiso 0.5 1 calc R U P B 1
N7 N 0.07351(13) 0.22521(9) 0.55511(6) 0.0177(3) Uani 1 1 d . . . . .
N8 N 0.23178(14) 0.33109(9) 0.65674(6) 0.0186(3) Uani 1 1 d . . . . .
N9 N 0.02878(14) 0.30134(10) 0.71108(6) 0.0192(3) Uani 1 1 d . . . . .
N10 N -0.13036(13) 0.20198(9) 0.60718(6) 0.0171(3) Uani 1 1 d . . . . .
N11 N 0.03926(14) 0.36545(10) 0.60638(7) 0.0214(3) Uani 1 1 d . . . . .
C1 C 1.03767(16) 0.74226(11) 0.74792(8) 0.0196(4) Uani 1 1 d . . . . .
C2 C 1.02048(17) 0.76482(12) 0.68950(8) 0.0226(4) Uani 1 1 d . . . . .
H2A H 1.0657 0.7589 0.6608 0.027 Uiso 1 1 calc R U . . .
C3 C 0.92859(17) 0.79581(12) 0.68338(8) 0.0228(4) Uani 1 1 d . . . . .
H3A H 0.8972 0.8168 0.6496 0.027 Uiso 1 1 calc R U . . .
C4 C 0.88607(17) 0.79151(11) 0.73744(8) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.78895(17) 0.81655(12) 0.74711(8) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.74690(17) 0.81105(12) 0.79920(8) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.64311(18) 0.83328(13) 0.80847(8) 0.0261(4) Uani 1 1 d . . . . .
H7A H 0.5920 0.8527 0.7809 0.031 Uiso 1 1 calc R U . . .
C8 C 0.63246(18) 0.82116(13) 0.86411(8) 0.0258(4) Uani 1 1 d . . . . .
H8A H 0.5729 0.8312 0.8832 0.031 Uiso 1 1 calc R U . . .
C9 C 0.72769(17) 0.79037(12) 0.88890(8) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.74505(16) 0.76976(12) 0.94571(8) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.83087(17) 0.73357(12) 0.96800(8) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.84436(18) 0.70769(13) 1.02539(8) 0.0248(4) Uani 1 1 d . . . . .
H12A H 0.7968 0.7116 1.0534 0.030 Uiso 1 1 calc R U . . .
C13 C 0.93713(18) 0.67694(13) 1.03187(8) 0.0246(4) Uani 1 1 d . . . . .
H13A H 0.9671 0.6548 1.0653 0.029 Uiso 1 1 calc R U . . .
C14 C 0.98239(17) 0.68400(12) 0.97871(8) 0.0211(4) Uani 1 1 d . . . . .
C15 C 1.08063(17) 0.65987(12) 0.96924(8) 0.0213(4) Uani 1 1 d . . . . .
C16 C 1.12169(17) 0.66481(12) 0.91678(8) 0.0218(4) Uani 1 1 d . . . . .
C17 C 1.2264(2) 0.64382(14) 0.90763(9) 0.0291(4) Uani 1 1 d . . . . .
H17A H 1.2764 0.6233 0.9349 0.035 Uiso 1 1 calc R U . . .
C18 C 1.24001(19) 0.65879(14) 0.85298(9) 0.0284(4) Uani 1 1 d . . . . .
H18A H 1.3019 0.6512 0.8346 0.034 Uiso 1 1 calc R U . . .
C19 C 1.14326(17) 0.68829(12) 0.82786(8) 0.0213(4) Uani 1 1 d . . . . .
C20 C 1.12760(17) 0.70976(12) 0.77121(8) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.72641(17) 0.85123(12) 0.69864(8) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.66585(17) 0.80237(12) 0.64463(8) 0.0215(4) Uani 1 1 d . . . . .
H22A H 0.6627 0.7460 0.6388 0.026 Uiso 1 1 calc R U . . .
C23 C 0.61004(17) 0.83527(13) 0.59916(8) 0.0243(4) Uani 1 1 d . . . . .
H23A H 0.5690 0.8013 0.5626 0.029 Uiso 1 1 calc R U . . .
C24 C 0.61425(19) 0.91727(13) 0.60711(9) 0.0276(4) Uani 1 1 d . . . . .
H24A H 0.5767 0.9399 0.5760 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6736(2) 0.96632(13) 0.66073(9) 0.0297(4) Uani 1 1 d . . . . .
H25A H 0.6765 1.0226 0.6664 0.036 Uiso 1 1 calc R U . . .
C26 C 0.72888(19) 0.93351(13) 0.70614(8) 0.0265(4) Uani 1 1 d . . . . .
H26A H 0.7689 0.9675 0.7428 0.032 Uiso 1 1 calc R U . . .
C27 C 0.66982(17) 0.79046(12) 0.98557(8) 0.0209(4) Uani 1 1 d . . . . .
C28 C 0.5700(5) 0.7268(4) 0.9982(3) 0.0323(12) Uani 0.5 1 d . . P C 1
H28A H 0.5497 0.6706 0.9812 0.039 Uiso 0.5 1 calc R U P C 1
C29 C 0.5006(5) 0.7458(4) 1.0353(3) 0.0336(12) Uani 0.5 1 d . . P C 1
H29A H 0.4322 0.7030 1.0435 0.040 Uiso 0.5 1 calc R U P C 1
C28A C 0.5455(5) 0.7495(3) 0.9793(2) 0.0258(11) Uani 0.5 1 d . . P C 2
H28B H 0.5033 0.7052 0.9481 0.031 Uiso 0.5 1 calc R U P C 2
C29A C 0.4790(5) 0.7708(4) 1.0174(3) 0.0297(11) Uani 0.5 1 d . . P C 2
H29B H 0.3929 0.7410 1.0116 0.036 Uiso 0.5 1 calc R U P C 2
C30 C 0.5340(2) 0.83157(15) 1.06124(9) 0.0339(5) Uani 1 1 d . . . . .
H30 H 0.4889 0.8464 1.0872 0.041 Uiso 1 1 calc R U . C 1
C31 C 0.6284(8) 0.8884(5) 1.0480(3) 0.0354(16) Uani 0.5 1 d . . P C 1
H31A H 0.6502 0.9450 1.0647 0.043 Uiso 0.5 1 calc R U P C 1
C32 C 0.6980(6) 0.8699(4) 1.0108(3) 0.0303(14) Uani 0.5 1 d . . P C 1
H32A H 0.7660 0.9135 1.0030 0.036 Uiso 0.5 1 calc R U P C 1
C31A C 0.6616(7) 0.8813(6) 1.0682(3) 0.0411(18) Uani 0.5 1 d . . P C 2
H31B H 0.7000 0.9282 1.0979 0.049 Uiso 0.5 1 calc R U P C 2
C32A C 0.7284(6) 0.8592(5) 1.0304(3) 0.0352(15) Uani 0.5 1 d . . P C 2
H32B H 0.8137 0.8905 1.0349 0.042 Uiso 0.5 1 calc R U P C 2
C33 C 1.14749(17) 0.62932(12) 1.01846(8) 0.0217(4) Uani 1 1 d . . . . .
C34 C 1.20491(17) 0.68077(12) 1.07188(8) 0.0227(4) Uani 1 1 d . . . . .
H34A H 1.2005 0.7353 1.0769 0.027 Uiso 1 1 calc R U . . .
C35 C 1.26808(17) 0.65334(13) 1.11760(8) 0.0248(4) Uani 1 1 d . . . . .
H35A H 1.3060 0.6890 1.1537 0.030 Uiso 1 1 calc R U . . .
C36 C 1.27642(18) 0.57441(13) 1.11104(9) 0.0278(4) Uani 1 1 d . . . . .
H36A H 1.3207 0.5560 1.1423 0.033 Uiso 1 1 calc R U . . .
C37 C 1.2195(2) 0.52240(13) 1.05835(9) 0.0306(4) Uani 1 1 d . . . . .
H37A H 1.2246 0.4680 1.0535 0.037 Uiso 1 1 calc R U . . .
C38 C 1.15516(19) 0.54959(13) 1.01259(9) 0.0265(4) Uani 1 1 d . . . . .
H38A H 1.1159 0.5133 0.9768 0.032 Uiso 1 1 calc R U . . .
C39 C 1.21291(17) 0.69778(12) 0.73402(8) 0.0210(4) Uani 1 1 d D . . . .
C40 C 1.29858(17) 0.76732(13) 0.71846(8) 0.0243(4) Uani 1 1 d D . . . .
H40A H 1.3000 0.8220 0.7302 0.029 Uiso 1 1 calc R U . . .
C41 C 1.38168(17) 0.75727(13) 0.68606(8) 0.0252(4) Uani 1 1 d D . . . .
H41A H 1.4398 0.8049 0.6758 0.030 Uiso 1 1 calc R U . . .
C42 C 1.37960(18) 0.67746(13) 0.66874(8) 0.0262(4) Uani 1 1 d D . . . .
H42A H 1.4374 0.6704 0.6472 0.031 Uiso 1 1 calc R U . . .
C43 C 1.29360(19) 0.60823(13) 0.68278(9) 0.0276(4) Uani 1 1 d D . . . .
H43A H 1.2912 0.5536 0.6701 0.033 Uiso 1 1 calc R U . . .
C44 C 1.21034(18) 0.61823(13) 0.71543(8) 0.0252(4) Uani 1 1 d D . . . .
H44A H 1.1515 0.5703 0.7250 0.030 Uiso 1 1 calc R U . . .
C45 C 1.17428(18) 0.88236(13) 0.87980(8) 0.0256(4) Uani 1 1 d . . . . .
C46 C 1.27205(19) 0.87518(13) 0.91951(9) 0.0283(4) Uani 1 1 d . . . . .
H46A H 1.2583 0.8505 0.9540 0.034 Uiso 1 1 calc R U . . .
C47 C 1.3900(2) 0.90395(13) 0.90891(10) 0.0321(5) Uani 1 1 d . . . . .
H47A H 1.4571 0.8988 0.9361 0.038 Uiso 1 1 calc R U . . .
C48 C 1.4102(2) 0.94041(13) 0.85849(10) 0.0321(5) Uani 1 1 d . . . . .
H48A H 1.4909 0.9598 0.8510 0.038 Uiso 1 1 calc R U . . .
C49 C 1.3122(2) 0.94830(13) 0.81931(9) 0.0302(4) Uani 1 1 d . . . . .
H49A H 1.3263 0.9740 0.7852 0.036 Uiso 1 1 calc R U . . .
C50 C 1.1936(2) 0.91904(13) 0.82939(9) 0.0284(4) Uani 1 1 d . . . . .
H50A H 1.1264 0.9240 0.8022 0.034 Uiso 1 1 calc R U . . .
C51 C 0.81272(19) 0.57701(13) 0.77543(8) 0.0267(4) Uani 1 1 d . . . . .
C52 C 0.74407(19) 0.58370(13) 0.72228(9) 0.0284(4) Uani 1 1 d . . . . .
H52A H 0.6939 0.6175 0.7207 0.034 Uiso 1 1 calc R U . . .
C53 C 0.7498(2) 0.54009(14) 0.67134(9) 0.0351(5) Uani 1 1 d . . . . .
H53A H 0.7037 0.5446 0.6346 0.042 Uiso 1 1 calc R U . . .
C54 C 0.8220(2) 0.49016(14) 0.67357(10) 0.0365(5) Uani 1 1 d . . . . .
H54A H 0.8253 0.4606 0.6385 0.044 Uiso 1 1 calc R U . . .
C55 C 0.8892(2) 0.48336(14) 0.72678(10) 0.0359(5) Uani 1 1 d . . . . .
H55A H 0.9381 0.4487 0.7284 0.043 Uiso 1 1 calc R U . . .
C56 C 0.8854(2) 0.52713(14) 0.77797(9) 0.0330(5) Uani 1 1 d . . . . .
H56A H 0.9323 0.5229 0.8145 0.040 Uiso 1 1 calc R U . . .
C57 C -0.01352(16) 0.16596(11) 0.51189(7) 0.0182(3) Uani 1 1 d . . . . .
C58 C 0.04161(17) 0.14950(12) 0.46455(8) 0.0220(4) Uani 1 1 d . . . . .
H58A H 0.0016 0.1104 0.4301 0.026 Uiso 1 1 calc R U . . .
C59 C 0.16119(17) 0.20042(12) 0.47853(8) 0.0225(4) Uani 1 1 d . . . . .
H59A H 0.2211 0.2045 0.4555 0.027 Uiso 1 1 calc R U . . .
C60 C 0.18058(16) 0.24732(11) 0.53485(7) 0.0186(3) Uani 1 1 d . . . . .
C61 C 0.29417(17) 0.30525(11) 0.56450(8) 0.0201(4) Uani 1 1 d . . . . .
C62 C 0.31581(16) 0.34431(11) 0.62137(8) 0.0192(3) Uani 1 1 d . . . . .
C63 C 0.43301(17) 0.40412(12) 0.65252(8) 0.0230(4) Uani 1 1 d . . . . .
H63A H 0.5056 0.4248 0.6375 0.028 Uiso 1 1 calc R U . . .
C64 C 0.42070(17) 0.42520(12) 0.70675(8) 0.0233(4) Uani 1 1 d . . . . .
H64A H 0.4833 0.4623 0.7375 0.028 Uiso 1 1 calc R U . . .
C65 C 0.29425(17) 0.38063(11) 0.70925(8) 0.0205(4) Uani 1 1 d . . . . .
C66 C 0.24447(17) 0.38595(12) 0.75823(8) 0.0224(4) Uani 1 1 d D . . . .
C67 C 0.11964(17) 0.34862(12) 0.75829(8) 0.0222(4) Uani 1 1 d . . . . .
C68 C 0.06647(19) 0.35722(14) 0.80811(8) 0.0288(4) Uani 1 1 d . . . . .
H68A H 0.1098 0.3864 0.8459 0.035 Uiso 1 1 calc R U . . .
C69 C -0.05597(18) 0.31606(13) 0.79093(8) 0.0265(4) Uani 1 1 d . . . . .
H69A H -0.1155 0.3108 0.8143 0.032 Uiso 1 1 calc R U . . .
C70 C -0.07973(17) 0.28144(12) 0.73024(8) 0.0201(4) Uani 1 1 d . . . . .
C71 C -0.19723(16) 0.23743(11) 0.69616(8) 0.0189(3) Uani 1 1 d . . . . .
C72 C -0.21945(16) 0.20178(11) 0.63814(8) 0.0182(3) Uani 1 1 d . . . . .
C73 C -0.33986(16) 0.15173(12) 0.60389(8) 0.0206(4) Uani 1 1 d . . . . .
H73A H -0.4165 0.1430 0.6149 0.025 Uiso 1 1 calc R U . . .
C74 C -0.32331(16) 0.11942(11) 0.55316(8) 0.0207(4) Uani 1 1 d . . . . .
H74A H -0.3860 0.0833 0.5220 0.025 Uiso 1 1 calc R U . . .
C75 C -0.19273(16) 0.15011(11) 0.55539(7) 0.0180(3) Uani 1 1 d . . . . .
C76 C -0.13854(16) 0.12984(11) 0.51136(8) 0.0194(4) Uani 1 1 d . . . . .
C77 C 0.40025(17) 0.32697(12) 0.53446(8) 0.0214(4) Uani 1 1 d . . . . .
C78 C 0.50216(18) 0.30414(13) 0.55475(8) 0.0257(4) Uani 1 1 d . . . . .
H78A H 0.5023 0.2723 0.5866 0.031 Uiso 1 1 calc R U . . .
C79 C 0.60404(18) 0.32739(14) 0.52899(9) 0.0294(4) Uani 1 1 d . . . . .
H79A H 0.6732 0.3115 0.5433 0.035 Uiso 1 1 calc R U . . .
C80 C 0.60428(18) 0.37375(13) 0.48251(9) 0.0294(4) Uani 1 1 d . . . . .
H80A H 0.6738 0.3900 0.4649 0.035 Uiso 1 1 calc R U . . .
C81 C 0.5031(2) 0.39634(13) 0.46173(9) 0.0292(4) Uani 1 1 d . . . . .
H81A H 0.5033 0.4280 0.4297 0.035 Uiso 1 1 calc R U . . .
C82 C 0.40105(19) 0.37305(12) 0.48738(8) 0.0258(4) Uani 1 1 d . . . . .
H82A H 0.3318 0.3886 0.4727 0.031 Uiso 1 1 calc R U . . .
C83 C 0.3295(17) 0.4254(7) 0.8161(5) 0.021(2) Uani 0.5 1 d D U P D 1
C84 C 0.3870(10) 0.5117(7) 0.8253(4) 0.0259(18) Uani 0.5 1 d D U P D 1
H84A H 0.3678 0.5443 0.7961 0.031 Uiso 0.5 1 calc R U P D 1
C85 C 0.4736(8) 0.5513(5) 0.8775(4) 0.0306(17) Uani 0.5 1 d D U P D 1
H85A H 0.5159 0.6102 0.8832 0.037 Uiso 0.5 1 calc R U P D 1
C86 C 0.4962(8) 0.5031(5) 0.9206(3) 0.0301(16) Uani 0.5 1 d D U P D 1
H86A H 0.5527 0.5295 0.9566 0.036 Uiso 0.5 1 calc R U P D 1
C87 C 0.4383(8) 0.4181(5) 0.9120(3) 0.0315(17) Uani 0.5 1 d D U P D 1
H87A H 0.4565 0.3858 0.9416 0.038 Uiso 0.5 1 calc R U P D 1
C88 C 0.3532(10) 0.3786(4) 0.8604(4) 0.0223(16) Uani 0.5 1 d D U P D 1
H88A H 0.3112 0.3197 0.8553 0.027 Uiso 0.5 1 calc R U P D 1
C83A C 0.3337(17) 0.4417(7) 0.8116(5) 0.022(2) Uani 0.5 1 d D U P D 2
C84A C 0.3987(10) 0.5268(6) 0.8124(4) 0.0246(17) Uani 0.5 1 d D U P D 2
H84B H 0.3849 0.5534 0.7786 0.030 Uiso 0.5 1 calc R U P D 2
C85A C 0.4834(8) 0.5724(5) 0.8625(3) 0.0310(17) Uani 0.5 1 d D U P D 2
H85B H 0.5263 0.6304 0.8629 0.037 Uiso 0.5 1 calc R U P D 2
C86A C 0.5068(7) 0.5353(5) 0.9120(4) 0.0311(16) Uani 0.5 1 d D U P D 2
H86B H 0.5651 0.5677 0.9460 0.037 Uiso 0.5 1 calc R U P D 2
C87A C 0.4450(9) 0.4505(5) 0.9119(3) 0.0326(18) Uani 0.5 1 d D U P D 2
H87B H 0.4601 0.4242 0.9456 0.039 Uiso 0.5 1 calc R U P D 2
C88A C 0.3602(11) 0.4048(5) 0.8613(4) 0.0267(18) Uani 0.5 1 d D U P D 2
H88B H 0.3190 0.3465 0.8607 0.032 Uiso 0.5 1 calc R U P D 2
C89 C -0.30574(16) 0.22204(12) 0.72447(7) 0.0202(4) Uani 1 1 d . . . . .
C90 C -0.33280(18) 0.15793(12) 0.75926(8) 0.0248(4) Uani 1 1 d . . . . .
H90A H -0.2823 0.1244 0.7648 0.030 Uiso 1 1 calc R U . . .
C91 C -0.43295(19) 0.14232(13) 0.78611(8) 0.0275(4) Uani 1 1 d . . . . .
H91A H -0.4498 0.0987 0.8101 0.033 Uiso 1 1 calc R U . . .
C92 C -0.50764(17) 0.19005(13) 0.77800(8) 0.0261(4) Uani 1 1 d . . . . .
H92A H -0.5761 0.1793 0.7962 0.031 Uiso 1 1 calc R U . . .
C93 C -0.48249(17) 0.25384(13) 0.74314(8) 0.0253(4) Uani 1 1 d . . . . .
H93A H -0.5344 0.2864 0.7372 0.030 Uiso 1 1 calc R U . . .
C94 C -0.38139(17) 0.27031(12) 0.71681(8) 0.0231(4) Uani 1 1 d . . . . .
H94A H -0.3639 0.3147 0.6935 0.028 Uiso 1 1 calc R U . . .
C95 C -0.21824(16) 0.06668(12) 0.46010(8) 0.0203(4) Uani 1 1 d . . . . .
C96 C -0.2304(2) -0.01714(13) 0.46022(9) 0.0331(5) Uani 1 1 d . . . . .
H96A H -0.1903 -0.0344 0.4935 0.040 Uiso 1 1 calc R U . . .
C97 C -0.3012(2) -0.07600(13) 0.41191(10) 0.0366(5) Uani 1 1 d . . . . .
H97A H -0.3081 -0.1331 0.4122 0.044 Uiso 1 1 calc R U . . .
C98 C -0.36104(18) -0.05188(14) 0.36375(9) 0.0304(5) Uani 1 1 d . . . . .
H98A H -0.4097 -0.0922 0.3310 0.037 Uiso 1 1 calc R U . . .
C99 C -0.34998(19) 0.03130(14) 0.36330(9) 0.0310(4) Uani 1 1 d . . . . .
H99A H -0.3914 0.0481 0.3301 0.037 Uiso 1 1 calc R U . . .
C100 C -0.27855(19) 0.09050(13) 0.41117(9) 0.0286(4) Uani 1 1 d . . . . .
H10D H -0.2709 0.1476 0.4104 0.034 Uiso 1 1 calc R U . . .
C101 C 0.02232(17) 0.37877(12) 0.54502(8) 0.0217(4) Uani 1 1 d . . . . .
C102 C 0.11772(18) 0.43962(13) 0.52867(9) 0.0267(4) Uani 1 1 d . . . . .
H10E H 0.1901 0.4719 0.5569 0.032 Uiso 1 1 calc R U . . .
C103 C 0.10574(19) 0.45247(13) 0.47048(9) 0.0295(4) Uani 1 1 d . . . . .
H10H H 0.1713 0.4929 0.4585 0.035 Uiso 1 1 calc R U . . .
C104 C -0.0014(2) 0.40672(13) 0.42948(9) 0.0289(4) Uani 1 1 d . . . . .
H10C H -0.0096 0.4163 0.3897 0.035 Uiso 1 1 calc R U . . .
C105 C -0.09637(19) 0.34702(12) 0.44690(9) 0.0270(4) Uani 1 1 d . . . . .
H10A H -0.1699 0.3160 0.4189 0.032 Uiso 1 1 calc R U . . .
C106 C -0.08487(18) 0.33217(12) 0.50486(9) 0.0244(4) Uani 1 1 d . . . . .
H10B H -0.1495 0.2907 0.5168 0.029 Uiso 1 1 calc R U . . .
C107 C 0.1723(6) 0.1633(5) 0.7120(3) 0.0257(13) Uani 0.5 1 d . U P E 1
H10I H 0.1931 0.2131 0.7413 0.031 Uiso 0.5 1 calc R U P E 1
H10L H 0.2478 0.1634 0.6989 0.031 Uiso 0.5 1 calc R U P E 1
C108 C 0.1114(7) 0.0802(6) 0.7371(4) 0.0443(19) Uani 0.5 1 d . U P E 1
H10J H 0.1737 0.0632 0.7627 0.053 Uiso 0.5 1 calc R U P E 1
H10K H 0.0486 0.0847 0.7588 0.053 Uiso 0.5 1 calc R U P E 1
C17A C 0.1385(9) 0.1648(6) 0.7253(3) 0.044(2) Uani 0.5 1 d . U P E 2
H10M H 0.0859 0.1730 0.7520 0.052 Uiso 0.5 1 calc R U P E 2
H10N H 0.2188 0.2116 0.7357 0.052 Uiso 0.5 1 calc R U P E 2
C18A C 0.1569(6) 0.0832(5) 0.7299(3) 0.0336(15) Uani 0.5 1 d . U P E 2
H10P H 0.1486 0.0654 0.7689 0.040 Uiso 0.5 1 calc R U P E 2
H10Q H 0.2395 0.0869 0.7238 0.040 Uiso 0.5 1 calc R U P E 2
C109 C 0.0541(2) 0.02173(14) 0.68099(11) 0.0360(5) Uani 1 1 d . U . . .
H10F H -0.0167 -0.0268 0.6857 0.043 Uiso 0.5 1 calc R U P E 1
H10G H 0.1152 0.0011 0.6673 0.043 Uiso 0.5 1 calc R U P E 1
H10R H 0.0863 -0.0164 0.6608 0.043 Uiso 0.5 1 calc R U P E 2
H10S H -0.0153 -0.0123 0.6974 0.043 Uiso 0.5 1 calc R U P E 2
C110 C 0.0120(2) 0.07579(14) 0.63888(11) 0.0428(6) Uani 1 1 d . U . . .
H11A H 0.0306 0.0653 0.6002 0.051 Uiso 1 1 calc R U . . .
H11B H -0.0781 0.0631 0.6336 0.051 Uiso 1 1 calc R U . . .
O3 O 0.07048(14) 0.43147(9) 0.64120(6) 0.0294(3) Uani 1 1 d . . . . .
O4 O 0.07806(12) 0.16101(8) 0.66421(6) 0.0231(3) Uani 1 1 d . U . . .
O10 O -0.1219(6) 0.0775(4) 0.9773(2) 0.0934(17) Uani 0.5 1 d D U P F -1
C111 C -0.2355(9) 0.0582(8) 0.9340(3) 0.104(3) Uani 0.5 1 d D U P F -1
H11C H -0.2788 0.0976 0.9412 0.124 Uiso 0.5 1 calc R U P F -1
H11D H -0.2916 0.0001 0.9335 0.124 Uiso 0.5 1 calc R U P F -1
C112 C -0.1888(8) 0.0693(5) 0.8764(3) 0.072(2) Uani 0.5 1 d D U P F -1
H11E H -0.2569 0.0388 0.8426 0.087 Uiso 0.5 1 calc R U P F -1
H11F H -0.1589 0.1294 0.8714 0.087 Uiso 0.5 1 calc R U P F -1
C113 C -0.0866(10) 0.0356(8) 0.8793(4) 0.106(3) Uani 0.5 1 d D U P F -1
H11G H -0.0266 0.0638 0.8559 0.127 Uiso 0.5 1 calc R U P F -1
H11H H -0.1165 -0.0259 0.8681 0.127 Uiso 0.5 1 calc R U P F -1
C114 C -0.0343(10) 0.0625(9) 0.9475(4) 0.114(4) Uani 0.5 1 d D U P F -1
H11I H -0.0082 0.0177 0.9644 0.136 Uiso 0.5 1 calc R U P F -1
H11J H 0.0396 0.1140 0.9541 0.136 Uiso 0.5 1 calc R U P F -1
O11 O -0.0946(7) 0.0212(5) 0.9234(4) 0.115(2) Uani 0.5 1 d D U P G -2
C115 C -0.1421(10) 0.0869(7) 0.9254(4) 0.098(3) Uani 0.5 1 d D U P G -2
H11K H -0.0899 0.1320 0.9575 0.117 Uiso 0.5 1 calc R U P G -2
H11L H -0.2272 0.0661 0.9321 0.117 Uiso 0.5 1 calc R U P G -2
C116 C -0.1417(14) 0.1175(9) 0.8700(4) 0.127(4) Uani 0.5 1 d D U P G -2
H11M H -0.2246 0.0918 0.8440 0.153 Uiso 0.5 1 calc R U P G -2
H11N H -0.1214 0.1790 0.8755 0.153 Uiso 0.5 1 calc R U P G -2
C117 C -0.0619(12) 0.0998(8) 0.8465(5) 0.122(4) Uani 0.5 1 d D U P G -2
H11O H 0.0112 0.1510 0.8495 0.146 Uiso 0.5 1 calc R U P G -2
H11P H -0.0977 0.0787 0.8044 0.146 Uiso 0.5 1 calc R U P G -2
C118 C -0.0189(7) 0.0278(5) 0.8795(4) 0.100(3) Uani 0.5 1 d D U P G -2
H11Q H -0.0426 -0.0253 0.8531 0.120 Uiso 0.5 1 calc R U P G -2
H11R H 0.0706 0.0479 0.8972 0.120 Uiso 0.5 1 calc R U P G -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
N5 Fe1 N6 176.37(7) . . ?
N5 Fe1 N4 91.11(7) . . ?
N6 Fe1 N4 91.02(7) . . ?
N5 Fe1 N2 89.52(7) . . ?
N6 Fe1 N2 88.34(7) . . ?
N4 Fe1 N2 179.36(7) . . ?
N5 Fe1 N1 92.14(6) . . ?
N6 Fe1 N1 90.80(7) . . ?
N4 Fe1 N1 89.83(6) . . ?
N2 Fe1 N1 90.24(6) . . ?
N5 Fe1 N3 88.52(7) . . ?
N6 Fe1 N3 88.54(7) . . ?
N4 Fe1 N3 90.08(6) . . ?
N2 Fe1 N3 89.84(6) . . ?
N1 Fe1 N3 179.33(6) . . ?
N11 Fe2 N7 94.09(7) . . ?
N11 Fe2 N9 92.45(7) . . ?
N7 Fe2 N9 173.45(6) . . ?
N11 Fe2 N10 96.47(7) . . ?
N7 Fe2 N10 89.45(6) . . ?
N9 Fe2 N10 90.21(6) . . ?
N11 Fe2 N8 86.39(7) . . ?
N7 Fe2 N8 90.14(6) . . ?
N9 Fe2 N8 89.87(6) . . ?
N10 Fe2 N8 177.13(6) . . ?
N11 Fe2 O4 175.25(6) . . ?
N7 Fe2 O4 86.67(6) . . ?
N9 Fe2 O4 86.78(6) . . ?
N10 Fe2 O4 88.22(6) . . ?
N8 Fe2 O4 88.92(6) . . ?
C1 N1 C4 105.60(14) . . ?
C1 N1 Fe1 127.49(13) . . ?
C4 N1 Fe1 126.91(12) . . ?
C9 N2 C6 105.63(15) . . ?
C9 N2 Fe1 127.26(12) . . ?
C6 N2 Fe1 127.06(12) . . ?
C14 N3 C11 105.57(15) . . ?
C14 N3 Fe1 127.21(12) . . ?
C11 N3 Fe1 127.21(13) . . ?
C19 N4 C16 105.83(15) . . ?
C19 N4 Fe1 126.87(12) . . ?
C16 N4 Fe1 127.12(12) . . ?
O1 N5 C45 117.7(2) . . ?
O1 N5 Fe1 119.88(18) . . ?
C45 N5 Fe1 121.75(13) . . ?
C45 N5 H5NA 106.9 . . ?
Fe1 N5 H5NA 106.9 . . ?
C45 N5 H5NB 106.9 . . ?
Fe1 N5 H5NB 106.9 . . ?
H5NA N5 H5NB 106.7 . . ?
O2 N6 C51 116.3(2) . . ?
O2 N6 Fe1 118.8(2) . . ?
C51 N6 Fe1 121.79(13) . . ?
C51 N6 H6NA 106.9 . . ?
Fe1 N6 H6NA 106.9 . . ?
C51 N6 H6NB 106.9 . . ?
Fe1 N6 H6NB 106.9 . . ?
H6NA N6 H6NB 106.7 . . ?
C60 N7 C57 105.39(14) . . ?
C60 N7 Fe2 127.09(12) . . ?
C57 N7 Fe2 127.53(12) . . ?
C62 N8 C65 105.93(14) . . ?
C62 N8 Fe2 126.01(12) . . ?
C65 N8 Fe2 127.20(12) . . ?
C70 N9 C67 105.56(14) . . ?
C70 N9 Fe2 127.13(12) . . ?
C67 N9 Fe2 127.32(12) . . ?
C72 N10 C75 105.64(14) . . ?
C72 N10 Fe2 126.51(12) . . ?
C75 N10 Fe2 127.77(12) . . ?
O3 N11 C101 113.46(15) . . ?
O3 N11 Fe2 121.62(13) . . ?
C101 N11 Fe2 123.47(12) . . ?
N1 C1 C20 125.83(16) . . ?
N1 C1 C2 110.25(16) . . ?
C20 C1 C2 123.91(16) . . ?
C3 C2 C1 106.89(16) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
C2 C3 C4 107.37(17) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N1 C4 C5 126.12(16) . . ?
N1 C4 C3 109.88(16) . . ?
C5 C4 C3 124.00(17) . . ?
C4 C5 C6 123.77(17) . . ?
C4 C5 C21 117.85(16) . . ?
C6 C5 C21 118.38(17) . . ?
N2 C6 C5 125.82(18) . . ?
N2 C6 C7 110.19(16) . . ?
C5 C6 C7 123.99(17) . . ?
C8 C7 C6 106.69(17) . . ?
C8 C7 H7A 126.7 . . ?
C6 C7 H7A 126.7 . . ?
C7 C8 C9 107.23(17) . . ?
C7 C8 H8A 126.4 . . ?
C9 C8 H8A 126.4 . . ?
N2 C9 C10 125.95(17) . . ?
N2 C9 C8 110.24(16) . . ?
C10 C9 C8 123.81(17) . . ?
C11 C10 C9 123.64(17) . . ?
C11 C10 C27 118.21(16) . . ?
C9 C10 C27 118.11(17) . . ?
N3 C11 C10 125.98(16) . . ?
N3 C11 C12 110.11(17) . . ?
C10 C11 C12 123.92(17) . . ?
C13 C12 C11 107.06(16) . . ?
C13 C12 H12A 126.5 . . ?
C11 C12 H12A 126.5 . . ?
C12 C13 C14 107.12(17) . . ?
C12 C13 H13A 126.4 . . ?
C14 C13 H13A 126.4 . . ?
N3 C14 C15 125.87(16) . . ?
N3 C14 C13 110.10(17) . . ?
C15 C14 C13 124.03(17) . . ?
C14 C15 C16 123.58(18) . . ?
C14 C15 C33 118.07(16) . . ?
C16 C15 C33 118.33(17) . . ?
N4 C16 C15 126.06(18) . . ?
N4 C16 C17 110.00(16) . . ?
C15 C16 C17 123.90(18) . . ?
C18 C17 C16 107.00(18) . . ?
C18 C17 H17A 126.5 . . ?
C16 C17 H17A 126.5 . . ?
C17 C18 C19 107.03(17) . . ?
C17 C18 H18A 126.5 . . ?
C19 C18 H18A 126.5 . . ?
N4 C19 C20 126.55(17) . . ?
N4 C19 C18 110.13(16) . . ?
C20 C19 C18 123.31(17) . . ?
C1 C20 C19 123.28(17) . . ?
C1 C20 C39 118.66(16) . . ?
C19 C20 C39 118.06(17) . . ?
C26 C21 C22 118.41(17) . . ?
C26 C21 C5 120.75(17) . . ?
C22 C21 C5 120.83(17) . . ?
C23 C22 C21 120.78(18) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.12(18) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.62(18) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C21 120.75(18) . . ?
C25 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
C32 C27 C28 118.9(4) . . ?
C28A C27 C32A 117.5(4) . . ?
C32 C27 C10 121.0(3) . . ?
C28A C27 C10 123.9(3) . . ?
C28 C27 C10 120.2(3) . . ?
C32A C27 C10 118.4(3) . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C27 C28A C29A 122.1(5) . . ?
C27 C28A H28B 119.0 . . ?
C29A C28A H28B 119.0 . . ?
C30 C29A C28A 120.8(5) . . ?
C30 C29A H29B 119.6 . . ?
C28A C29A H29B 119.6 . . ?
C29A C30 C31A 120.5(4) . . ?
C31 C30 C29 118.2(4) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 123.2(7) . . ?
C30 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C27 C32 C31 120.6(6) . . ?
C27 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32A C31A C30 118.4(6) . . ?
C32A C31A H31B 120.8 . . ?
C30 C31A H31B 120.8 . . ?
C31A C32A C27 120.4(6) . . ?
C31A C32A H32B 119.8 . . ?
C27 C32A H32B 119.8 . . ?
C38 C33 C34 118.15(18) . . ?
C38 C33 C15 121.40(17) . . ?
C34 C33 C15 120.45(18) . . ?
C35 C34 C33 120.90(19) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C36 C35 C34 120.46(18) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 119.37(18) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C33 120.89(19) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C44 C39 C40 118.92(17) . . ?
C44 C39 C20 120.99(17) . . ?
C40 C39 C20 120.08(17) . . ?
C41 C40 C39 120.67(18) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C42 C41 C40 119.76(18) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 C41 120.04(18) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.24(19) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C39 C44 C43 120.34(18) . . ?
C39 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C46 C45 C50 120.50(19) . . ?
C46 C45 N5 119.20(18) . . ?
C50 C45 N5 120.30(18) . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 119.8(2) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49A 119.7 . . ?
C50 C49 H49A 119.7 . . ?
C49 C50 C45 119.2(2) . . ?
C49 C50 H50A 120.4 . . ?
C45 C50 H50A 120.4 . . ?
C52 C51 C56 120.65(19) . . ?
C52 C51 N6 119.19(19) . . ?
C56 C51 N6 120.13(18) . . ?
C51 C52 C53 119.0(2) . . ?
C51 C52 H52A 120.5 . . ?
C53 C52 H52A 120.5 . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 120.1(2) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C51 C56 C55 119.7(2) . . ?
C51 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
N7 C57 C76 125.89(16) . . ?
N7 C57 C58 110.31(15) . . ?
C76 C57 C58 123.71(16) . . ?
C59 C58 C57 106.79(16) . . ?
C59 C58 H58A 126.6 . . ?
C57 C58 H58A 126.6 . . ?
C58 C59 C60 106.97(16) . . ?
C58 C59 H59A 126.5 . . ?
C60 C59 H59A 126.5 . . ?
N7 C60 C61 125.69(16) . . ?
N7 C60 C59 110.53(15) . . ?
C61 C60 C59 123.76(16) . . ?
C62 C61 C60 123.67(16) . . ?
C62 C61 C77 117.27(16) . . ?
C60 C61 C77 119.06(16) . . ?
N8 C62 C61 126.08(16) . . ?
N8 C62 C63 109.77(15) . . ?
C61 C62 C63 124.13(16) . . ?
C64 C63 C62 107.38(16) . . ?
C64 C63 H63A 126.3 . . ?
C62 C63 H63A 126.3 . . ?
C63 C64 C65 106.91(16) . . ?
C63 C64 H64A 126.5 . . ?
C65 C64 H64A 126.5 . . ?
N8 C65 C66 125.41(16) . . ?
N8 C65 C64 109.98(16) . . ?
C66 C65 C64 124.60(16) . . ?
C65 C66 C67 123.81(17) . . ?
C65 C66 C83 119.1(9) . . ?
C67 C66 C83 116.7(8) . . ?
C65 C66 C83A 115.3(8) . . ?
C67 C66 C83A 120.7(8) . . ?
N9 C67 C66 125.72(16) . . ?
N9 C67 C68 110.16(16) . . ?
C66 C67 C68 124.08(17) . . ?
C69 C68 C67 107.06(17) . . ?
C69 C68 H68A 126.5 . . ?
C67 C68 H68A 126.5 . . ?
C68 C69 C70 107.00(17) . . ?
C68 C69 H69A 126.5 . . ?
C70 C69 H69A 126.5 . . ?
N9 C70 C71 125.71(16) . . ?
N9 C70 C69 110.22(16) . . ?
C71 C70 C69 124.02(17) . . ?
C70 C71 C72 123.81(16) . . ?
C70 C71 C89 118.35(15) . . ?
C72 C71 C89 117.69(16) . . ?
N10 C72 C71 125.65(16) . . ?
N10 C72 C73 110.00(15) . . ?
C71 C72 C73 124.07(16) . . ?
C74 C73 C72 107.14(16) . . ?
C74 C73 H73A 126.4 . . ?
C72 C73 H73A 126.4 . . ?
C73 C74 C75 107.00(16) . . ?
C73 C74 H74A 126.5 . . ?
C75 C74 H74A 126.5 . . ?
N10 C75 C76 125.48(16) . . ?
N10 C75 C74 110.16(15) . . ?
C76 C75 C74 124.36(16) . . ?
C75 C76 C57 123.48(16) . . ?
C75 C76 C95 118.80(16) . . ?
C57 C76 C95 117.72(16) . . ?
C78 C77 C82 118.89(17) . . ?
C78 C77 C61 120.21(17) . . ?
C82 C77 C61 120.85(18) . . ?
C77 C78 C79 120.83(19) . . ?
C77 C78 H78A 119.6 . . ?
C79 C78 H78A 119.6 . . ?
C80 C79 C78 119.8(2) . . ?
C80 C79 H79A 120.1 . . ?
C78 C79 H79A 120.1 . . ?
C81 C80 C79 119.85(18) . . ?
C81 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
C80 C81 C82 120.44(19) . . ?
C80 C81 H81A 119.8 . . ?
C82 C81 H81A 119.8 . . ?
C81 C82 C77 120.2(2) . . ?
C81 C82 H82A 119.9 . . ?
C77 C82 H82A 119.9 . . ?
C84 C83 C88 119.4(7) . . ?
C84 C83 C66 118.2(8) . . ?
C88 C83 C66 122.4(8) . . ?
C83 C84 C85 120.4(7) . . ?
C83 C84 H84A 119.8 . . ?
C85 C84 H84A 119.8 . . ?
C86 C85 C84 118.9(7) . . ?
C86 C85 H85A 120.6 . . ?
C84 C85 H85A 120.6 . . ?
C87 C86 C85 120.8(6) . . ?
C87 C86 H86A 119.6 . . ?
C85 C86 H86A 119.6 . . ?
C86 C87 C88 120.6(7) . . ?
C86 C87 H87A 119.7 . . ?
C88 C87 H87A 119.7 . . ?
C87 C88 C83 119.8(7) . . ?
C87 C88 H88A 120.1 . . ?
C83 C88 H88A 120.1 . . ?
C88A C83A C84A 118.1(7) . . ?
C88A C83A C66 118.1(8) . . ?
C84A C83A C66 123.6(8) . . ?
C85A C84A C83A 119.8(7) . . ?
C85A C84A H84B 120.1 . . ?
C83A C84A H84B 120.1 . . ?
C86A C85A C84A 121.5(7) . . ?
C86A C85A H85B 119.3 . . ?
C84A C85A H85B 119.3 . . ?
C85A C86A C87A 119.8(6) . . ?
C85A C86A H86B 120.1 . . ?
C87A C86A H86B 120.1 . . ?
C86A C87A C88A 118.6(7) . . ?
C86A C87A H87B 120.7 . . ?
C88A C87A H87B 120.7 . . ?
C83A C88A C87A 122.3(7) . . ?
C83A C88A H88B 118.9 . . ?
C87A C88A H88B 118.9 . . ?
C90 C89 C94 118.61(17) . . ?
C90 C89 C71 119.70(17) . . ?
C94 C89 C71 121.70(16) . . ?
C89 C90 C91 120.89(19) . . ?
C89 C90 H90A 119.6 . . ?
C91 C90 H90A 119.6 . . ?
C92 C91 C90 120.08(18) . . ?
C92 C91 H91A 120.0 . . ?
C90 C91 H91A 120.0 . . ?
C91 C92 C93 119.79(18) . . ?
C91 C92 H92A 120.1 . . ?
C93 C92 H92A 120.1 . . ?
C92 C93 C94 120.26(19) . . ?
C92 C93 H93A 119.9 . . ?
C94 C93 H93A 119.9 . . ?
C93 C94 C89 120.37(18) . . ?
C93 C94 H94A 119.8 . . ?
C89 C94 H94A 119.8 . . ?
C100 C95 C96 118.80(17) . . ?
C100 C95 C76 121.15(17) . . ?
C96 C95 C76 120.03(17) . . ?
C95 C96 C97 120.5(2) . . ?
C95 C96 H96A 119.8 . . ?
C97 C96 H96A 119.8 . . ?
C98 C97 C96 120.3(2) . . ?
C98 C97 H97A 119.9 . . ?
C96 C97 H97A 119.9 . . ?
C97 C98 C99 119.68(18) . . ?
C97 C98 H98A 120.2 . . ?
C99 C98 H98A 120.2 . . ?
C98 C99 C100 120.3(2) . . ?
C98 C99 H99A 119.9 . . ?
C100 C99 H99A 119.9 . . ?
C95 C100 C99 120.4(2) . . ?
C95 C100 H10D 119.8 . . ?
C99 C100 H10D 119.8 . . ?
C106 C101 C102 121.59(18) . . ?
C106 C101 N11 121.03(16) . . ?
C102 C101 N11 117.38(16) . . ?
C103 C102 C101 118.81(18) . . ?
C103 C102 H10E 120.6 . . ?
C101 C102 H10E 120.6 . . ?
C102 C103 C104 120.53(18) . . ?
C102 C103 H10H 119.7 . . ?
C104 C103 H10H 119.7 . . ?
C105 C104 C103 119.71(18) . . ?
C105 C104 H10C 120.1 . . ?
C103 C104 H10C 120.1 . . ?
C104 C105 C106 120.50(18) . . ?
C104 C105 H10A 119.7 . . ?
C106 C105 H10A 119.7 . . ?
C101 C106 C105 118.83(18) . . ?
C101 C106 H10B 120.6 . . ?
C105 C106 H10B 120.6 . . ?
O4 C107 C108 102.1(5) . . ?
O4 C107 H10I 111.4 . . ?
C108 C107 H10I 111.4 . . ?
O4 C107 H10L 111.4 . . ?
C108 C107 H10L 111.4 . . ?
H10I C107 H10L 109.2 . . ?
C109 C108 C107 99.6(5) . . ?
C109 C108 H10J 111.9 . . ?
C107 C108 H10J 111.9 . . ?
C109 C108 H10K 111.9 . . ?
C107 C108 H10K 111.9 . . ?
H10J C108 H10K 109.6 . . ?
O4 C17A C18A 105.8(6) . . ?
O4 C17A H10M 110.6 . . ?
C18A C17A H10M 110.6 . . ?
O4 C17A H10N 110.6 . . ?
C18A C17A H10N 110.6 . . ?
H10M C17A H10N 108.7 . . ?
C17A C18A C109 104.5(6) . . ?
C17A C18A H10P 110.9 . . ?
C109 C18A H10P 110.9 . . ?
C17A C18A H10Q 110.9 . . ?
C109 C18A H10Q 110.9 . . ?
H10P C18A H10Q 108.9 . . ?
C108 C109 C110 103.3(4) . . ?
C110 C109 C18A 105.8(3) . . ?
C108 C109 H10F 111.1 . . ?
C110 C109 H10F 111.1 . . ?
C108 C109 H10G 111.1 . . ?
C110 C109 H10G 111.1 . . ?
H10F C109 H10G 109.1 . . ?
C110 C109 H10R 110.6 . . ?
C18A C109 H10R 110.6 . . ?
C110 C109 H10S 110.6 . . ?
C18A C109 H10S 110.6 . . ?
H10R C109 H10S 108.7 . . ?
O4 C110 C109 106.67(18) . . ?
O4 C110 H11A 110.4 . . ?
C109 C110 H11A 110.4 . . ?
O4 C110 H11B 110.4 . . ?
C109 C110 H11B 110.4 . . ?
H11A C110 H11B 108.6 . . ?
C107 O4 C110 109.0(3) . . ?
C110 O4 C17A 110.2(4) . . ?
C107 O4 Fe2 124.9(3) . . ?
C110 O4 Fe2 126.00(12) . . ?
C17A O4 Fe2 121.1(4) . . ?
C114 O10 C111 106.8(6) . . ?
O10 C111 C112 102.1(7) . . ?
O10 C111 H11C 111.3 . . ?
C112 C111 H11C 111.3 . . ?
O10 C111 H11D 111.3 . . ?
C112 C111 H11D 111.3 . . ?
H11C C111 H11D 109.2 . . ?
C113 C112 C111 108.6(7) . . ?
C113 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
C113 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
C112 C113 C114 95.2(7) . . ?
C112 C113 H11G 112.7 . . ?
C114 C113 H11G 112.7 . . ?
C112 C113 H11H 112.7 . . ?
C114 C113 H11H 112.7 . . ?
H11G C113 H11H 110.2 . . ?
O10 C114 C113 113.1(8) . . ?
O10 C114 H11I 109.0 . . ?
C113 C114 H11I 109.0 . . ?
O10 C114 H11J 109.0 . . ?
C113 C114 H11J 109.0 . . ?
H11I C114 H11J 107.8 . . ?
C115 O11 C118 111.8(8) . . ?
O11 C115 C116 106.5(8) . . ?
O11 C115 H11K 110.4 . . ?
C116 C115 H11K 110.4 . . ?
O11 C115 H11L 110.4 . . ?
C116 C115 H11L 110.4 . . ?
H11K C115 H11L 108.6 . . ?
C117 C116 C115 109.8(9) . . ?
C117 C116 H11M 109.7 . . ?
C115 C116 H11M 109.7 . . ?
C117 C116 H11N 109.7 . . ?
C115 C116 H11N 109.7 . . ?
H11M C116 H11N 108.2 . . ?
C116 C117 C118 110.5(7) . . ?
C116 C117 H11O 109.6 . . ?
C118 C117 H11O 109.6 . . ?
C116 C117 H11P 109.6 . . ?
C118 C117 H11P 109.6 . . ?
H11O C117 H11P 108.1 . . ?
O11 C118 C117 96.1(6) . . ?
O11 C118 H11Q 112.5 . . ?
C117 C118 H11Q 112.5 . . ?
O11 C118 H11R 112.5 . . ?
C117 C118 H11R 112.5 . . ?
H11Q C118 H11R 110.0 . . ?
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 N5 1.9635(19) . ?
Fe1 N6 1.994(2) . ?
Fe1 N4 2.0008(16) . ?
Fe1 N2 2.0012(16) . ?
Fe1 N1 2.0020(15) . ?
Fe1 N3 2.0031(15) . ?
Fe2 N11 1.8129(17) . ?
Fe2 N7 1.9947(15) . ?
Fe2 N9 1.9962(15) . ?
Fe2 N10 1.9982(15) . ?
Fe2 N8 2.0005(15) . ?
Fe2 O4 2.1415(14) . ?
O1 N5 1.195(3) . ?
O2 N6 1.171(3) . ?
N1 C1 1.374(2) . ?
N1 C4 1.375(2) . ?
N2 C9 1.375(2) . ?
N2 C6 1.376(2) . ?
N3 C14 1.375(2) . ?
N3 C11 1.377(2) . ?
N4 C19 1.371(2) . ?
N4 C16 1.373(2) . ?
N5 C45 1.444(3) . ?
N5 H5NA 0.9100 . ?
N5 H5NB 0.9100 . ?
N6 C51 1.449(3) . ?
N6 H6NA 0.9100 . ?
N6 H6NB 0.9100 . ?
N7 C60 1.371(2) . ?
N7 C57 1.378(2) . ?
N8 C62 1.375(2) . ?
N8 C65 1.376(2) . ?
N9 C70 1.374(2) . ?
N9 C67 1.378(2) . ?
N10 C72 1.378(2) . ?
N10 C75 1.379(2) . ?
N11 O3 1.253(2) . ?
N11 C101 1.457(2) . ?
C1 C20 1.391(3) . ?
C1 C2 1.441(2) . ?
C2 C3 1.340(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.442(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(3) . ?
C5 C6 1.395(2) . ?
C5 C21 1.497(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.354(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.432(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.389(3) . ?
C10 C27 1.499(2) . ?
C11 C12 1.438(3) . ?
C12 C13 1.347(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.438(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.398(2) . ?
C15 C33 1.493(3) . ?
C16 C17 1.437(3) . ?
C17 C18 1.349(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.435(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(3) . ?
C20 C39 1.497(2) . ?
C21 C26 1.393(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.352(7) . ?
C27 C28A 1.371(6) . ?
C27 C28 1.403(6) . ?
C27 C32A 1.413(7) . ?
C28 C29 1.387(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.444(7) . ?
C29 H29A 0.9500 . ?
C28A C29A 1.393(8) . ?
C28A H28B 0.9500 . ?
C29A C30 1.314(6) . ?
C29A H29B 0.9500 . ?
C30 C31 1.312(9) . ?
C30 C31A 1.430(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(11) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C31A C32A 1.397(11) . ?
C31A H31B 0.9500 . ?
C32A H32B 0.9500 . ?
C33 C38 1.392(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.384(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.388(3) . ?
C39 C40 1.397(3) . ?
C40 C41 1.388(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.387(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.381(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(3) . ?
C45 C50 1.391(3) . ?
C46 C47 1.385(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.391(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.384(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(3) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.386(3) . ?
C51 C56 1.387(3) . ?
C52 C53 1.391(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.383(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.380(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.388(3) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C76 1.390(2) . ?
C57 C58 1.440(2) . ?
C58 C59 1.351(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.439(2) . ?
C59 H59A 0.9500 . ?
C60 C61 1.394(2) . ?
C61 C62 1.391(2) . ?
C61 C77 1.496(2) . ?
C62 C63 1.442(2) . ?
C63 C64 1.345(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.443(3) . ?
C64 H64A 0.9500 . ?
C65 C66 1.391(3) . ?
C66 C67 1.393(3) . ?
C66 C83 1.495(8) . ?
C66 C83A 1.509(9) . ?
C67 C68 1.443(3) . ?
C68 C69 1.345(3) . ?
C68 H68A 0.9500 . ?
C69 C70 1.445(2) . ?
C69 H69A 0.9500 . ?
C70 C71 1.393(3) . ?
C71 C72 1.395(2) . ?
C71 C89 1.499(2) . ?
C72 C73 1.440(2) . ?
C73 C74 1.352(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.438(2) . ?
C74 H74A 0.9500 . ?
C75 C76 1.390(3) . ?
C76 C95 1.496(2) . ?
C77 C78 1.390(3) . ?
C77 C82 1.393(3) . ?
C78 C79 1.392(3) . ?
C78 H78A 0.9500 . ?
C79 C80 1.385(3) . ?
C79 H79A 0.9500 . ?
C80 C81 1.382(3) . ?
C80 H80A 0.9500 . ?
C81 C82 1.392(3) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 C84 1.385(9) . ?
C83 C88 1.389(9) . ?
C84 C85 1.404(9) . ?
C84 H84A 0.9500 . ?
C85 C86 1.382(8) . ?
C85 H85A 0.9500 . ?
C86 C87 1.367(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.387(8) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C83A C88A 1.390(9) . ?
C83A C84A 1.397(9) . ?
C84A C85A 1.385(8) . ?
C84A H84B 0.9500 . ?
C85A C86A 1.382(8) . ?
C85A H85B 0.9500 . ?
C86A C87A 1.387(8) . ?
C86A H86B 0.9500 . ?
C87A C88A 1.394(9) . ?
C87A H87B 0.9500 . ?
C88A H88B 0.9500 . ?
C89 C90 1.392(3) . ?
C89 C94 1.394(3) . ?
C90 C91 1.392(3) . ?
C90 H90A 0.9500 . ?
C91 C92 1.378(3) . ?
C91 H91A 0.9500 . ?
C92 C93 1.387(3) . ?
C92 H92A 0.9500 . ?
C93 C94 1.394(3) . ?
C93 H93A 0.9500 . ?
C94 H94A 0.9500 . ?
C95 C100 1.389(3) . ?
C95 C96 1.389(3) . ?
C96 C97 1.393(3) . ?
C96 H96A 0.9500 . ?
C97 C98 1.376(3) . ?
C97 H97A 0.9500 . ?
C98 C99 1.382(3) . ?
C98 H98A 0.9500 . ?
C99 C100 1.390(3) . ?
C99 H99A 0.9500 . ?
C100 H10D 0.9500 . ?
C101 C106 1.383(3) . ?
C101 C102 1.386(3) . ?
C102 C103 1.383(3) . ?
C102 H10E 0.9500 . ?
C103 C104 1.389(3) . ?
C103 H10H 0.9500 . ?
C104 C105 1.385(3) . ?
C104 H10C 0.9500 . ?
C105 C106 1.387(3) . ?
C105 H10A 0.9500 . ?
C106 H10B 0.9500 . ?
C107 O4 1.410(7) . ?
C107 C108 1.568(12) . ?
C107 H10I 0.9900 . ?
C107 H10L 0.9900 . ?
C108 C109 1.497(10) . ?
C108 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C17A O4 1.463(8) . ?
C17A C18A 1.484(14) . ?
C17A H10M 0.9900 . ?
C17A H10N 0.9900 . ?
C18A C109 1.542(8) . ?
C18A H10P 0.9900 . ?
C18A H10Q 0.9900 . ?
C109 C110 1.517(3) . ?
C109 H10F 0.9900 . ?
C109 H10G 0.9900 . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C110 O4 1.430(2) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
O10 C114 1.425(10) . ?
O10 C111 1.445(9) . ?
C111 C112 1.547(11) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.486(11) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.580(11) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
O11 C115 1.410(10) . ?
O11 C118 1.466(10) . ?
C115 C116 1.428(10) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 C117 1.278(12) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.655(12) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
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
N7 Fe2 N11 O3 -151.96(14) . . . . ?
N9 Fe2 N11 O3 27.64(15) . . . . ?
N10 Fe2 N11 O3 118.12(14) . . . . ?
N8 Fe2 N11 O3 -62.08(14) . . . . ?
N7 Fe2 N11 C101 13.42(15) . . . . ?
N9 Fe2 N11 C101 -166.98(14) . . . . ?
N10 Fe2 N11 C101 -76.49(14) . . . . ?
N8 Fe2 N11 C101 103.30(14) . . . . ?
C4 N1 C1 C20 178.85(17) . . . . ?
Fe1 N1 C1 C20 -1.9(3) . . . . ?
C4 N1 C1 C2 -0.1(2) . . . . ?
Fe1 N1 C1 C2 179.15(12) . . . . ?
N1 C1 C2 C3 0.7(2) . . . . ?
C20 C1 C2 C3 -178.23(18) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 N1 C4 C5 178.98(18) . . . . ?
Fe1 N1 C4 C5 -0.3(3) . . . . ?
C1 N1 C4 C3 -0.6(2) . . . . ?
Fe1 N1 C4 C3 -179.79(12) . . . . ?
C2 C3 C4 N1 1.0(2) . . . . ?
C2 C3 C4 C5 -178.53(18) . . . . ?
N1 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 178.96(18) . . . . ?
N1 C4 C5 C21 179.54(17) . . . . ?
C3 C4 C5 C21 -1.0(3) . . . . ?
C9 N2 C6 C5 178.86(18) . . . . ?
Fe1 N2 C6 C5 -3.4(3) . . . . ?
C9 N2 C6 C7 -1.6(2) . . . . ?
Fe1 N2 C6 C7 176.17(13) . . . . ?
C4 C5 C6 N2 2.4(3) . . . . ?
C21 C5 C6 N2 -177.61(17) . . . . ?
C4 C5 C6 C7 -177.08(19) . . . . ?
C21 C5 C6 C7 2.9(3) . . . . ?
N2 C6 C7 C8 1.6(2) . . . . ?
C5 C6 C7 C8 -178.84(19) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C6 N2 C9 C10 -179.75(18) . . . . ?
Fe1 N2 C9 C10 2.5(3) . . . . ?
C6 N2 C9 C8 1.0(2) . . . . ?
Fe1 N2 C9 C8 -176.72(13) . . . . ?
C7 C8 C9 N2 0.0(2) . . . . ?
C7 C8 C9 C10 -179.31(19) . . . . ?
N2 C9 C10 C11 -4.6(3) . . . . ?
C8 C9 C10 C11 174.55(19) . . . . ?
N2 C9 C10 C27 173.28(17) . . . . ?
C8 C9 C10 C27 -7.6(3) . . . . ?
C14 N3 C11 C10 178.12(18) . . . . ?
Fe1 N3 C11 C10 -0.9(3) . . . . ?
C14 N3 C11 C12 -1.9(2) . . . . ?
Fe1 N3 C11 C12 179.09(13) . . . . ?
C9 C10 C11 N3 3.7(3) . . . . ?
C27 C10 C11 N3 -174.13(17) . . . . ?
C9 C10 C11 C12 -176.25(18) . . . . ?
C27 C10 C11 C12 5.9(3) . . . . ?
N3 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -179.05(18) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C11 N3 C14 C15 -178.24(18) . . . . ?
Fe1 N3 C14 C15 0.8(3) . . . . ?
C11 N3 C14 C13 2.1(2) . . . . ?
Fe1 N3 C14 C13 -178.87(13) . . . . ?
C12 C13 C14 N3 -1.6(2) . . . . ?
C12 C13 C14 C15 178.77(18) . . . . ?
N3 C14 C15 C16 -1.5(3) . . . . ?
C13 C14 C15 C16 178.14(19) . . . . ?
N3 C14 C15 C33 176.82(17) . . . . ?
C13 C14 C15 C33 -3.6(3) . . . . ?
C19 N4 C16 C15 178.65(18) . . . . ?
Fe1 N4 C16 C15 3.3(3) . . . . ?
C19 N4 C16 C17 0.7(2) . . . . ?
Fe1 N4 C16 C17 -174.64(14) . . . . ?
C14 C15 C16 N4 -0.7(3) . . . . ?
C33 C15 C16 N4 -178.95(17) . . . . ?
C14 C15 C16 C17 176.96(19) . . . . ?
C33 C15 C16 C17 -1.3(3) . . . . ?
N4 C16 C17 C18 -0.1(2) . . . . ?
C15 C16 C17 C18 -178.06(19) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C16 N4 C19 C20 179.60(18) . . . . ?
Fe1 N4 C19 C20 -5.0(3) . . . . ?
C16 N4 C19 C18 -1.1(2) . . . . ?
Fe1 N4 C19 C18 174.30(13) . . . . ?
C17 C18 C19 N4 1.1(2) . . . . ?
C17 C18 C19 C20 -179.61(19) . . . . ?
N1 C1 C20 C19 1.1(3) . . . . ?
C2 C1 C20 C19 179.92(18) . . . . ?
N1 C1 C20 C39 -178.29(17) . . . . ?
C2 C1 C20 C39 0.5(3) . . . . ?
N4 C19 C20 C1 2.5(3) . . . . ?
C18 C19 C20 C1 -176.70(19) . . . . ?
N4 C19 C20 C39 -178.05(17) . . . . ?
C18 C19 C20 C39 2.7(3) . . . . ?
C4 C5 C21 C26 -117.4(2) . . . . ?
C6 C5 C21 C26 62.7(2) . . . . ?
C4 C5 C21 C22 61.7(2) . . . . ?
C6 C5 C21 C22 -118.3(2) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C5 C21 C22 C23 -178.59(17) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
C5 C21 C26 C25 178.35(18) . . . . ?
C11 C10 C27 C32 101.6(4) . . . . ?
C9 C10 C27 C32 -76.4(4) . . . . ?
C11 C10 C27 C28A -110.9(4) . . . . ?
C9 C10 C27 C28A 71.1(4) . . . . ?
C11 C10 C27 C28 -77.1(4) . . . . ?
C9 C10 C27 C28 104.9(4) . . . . ?
C11 C10 C27 C32A 72.7(4) . . . . ?
C9 C10 C27 C32A -105.3(4) . . . . ?
C32 C27 C28 C29 0.9(8) . . . . ?
C10 C27 C28 C29 179.7(5) . . . . ?
C27 C28 C29 C30 -0.9(9) . . . . ?
C32A C27 C28A C29A -3.6(7) . . . . ?
C10 C27 C28A C29A 180.0(4) . . . . ?
C27 C28A C29A C30 -0.1(9) . . . . ?
C28A C29A C30 C31A 4.6(8) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C29 C30 C31 C32 -0.6(9) . . . . ?
C28 C27 C32 C31 -0.8(8) . . . . ?
C10 C27 C32 C31 -179.5(5) . . . . ?
C30 C31 C32 C27 0.7(10) . . . . ?
C29A C30 C31A C32A -5.3(9) . . . . ?
C30 C31A C32A C27 1.5(11) . . . . ?
C28A C27 C32A C31A 2.8(9) . . . . ?
C10 C27 C32A C31A 179.4(6) . . . . ?
C14 C15 C33 C38 121.2(2) . . . . ?
C16 C15 C33 C38 -60.4(3) . . . . ?
C14 C15 C33 C34 -59.1(2) . . . . ?
C16 C15 C33 C34 119.3(2) . . . . ?
C38 C33 C34 C35 0.3(3) . . . . ?
C15 C33 C34 C35 -179.40(17) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C33 0.6(3) . . . . ?
C34 C33 C38 C37 -0.8(3) . . . . ?
C15 C33 C38 C37 178.83(18) . . . . ?
C1 C20 C39 C44 -114.1(2) . . . . ?
C19 C20 C39 C44 66.4(2) . . . . ?
C1 C20 C39 C40 67.2(2) . . . . ?
C19 C20 C39 C40 -112.3(2) . . . . ?
C44 C39 C40 C41 -1.4(3) . . . . ?
C20 C39 C40 C41 177.30(17) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C43 1.2(3) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C40 C39 C44 C43 1.2(3) . . . . ?
C20 C39 C44 C43 -177.45(18) . . . . ?
C42 C43 C44 C39 0.1(3) . . . . ?
O1 N5 C45 C46 75.2(3) . . . . ?
Fe1 N5 C45 C46 -95.2(2) . . . . ?
O1 N5 C45 C50 -104.7(3) . . . . ?
Fe1 N5 C45 C50 84.9(2) . . . . ?
C50 C45 C46 C47 -0.6(3) . . . . ?
N5 C45 C46 C47 179.53(19) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 C49 C50 C45 0.7(3) . . . . ?
C46 C45 C50 C49 0.1(3) . . . . ?
N5 C45 C50 C49 179.97(19) . . . . ?
O2 N6 C51 C52 67.7(3) . . . . ?
Fe1 N6 C51 C52 -92.0(2) . . . . ?
O2 N6 C51 C56 -114.2(3) . . . . ?
Fe1 N6 C51 C56 86.1(2) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
N6 C51 C52 C53 177.62(18) . . . . ?
C51 C52 C53 C54 0.6(3) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C53 C54 C55 C56 -0.6(3) . . . . ?
C52 C51 C56 C55 -0.1(3) . . . . ?
N6 C51 C56 C55 -178.22(19) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C60 N7 C57 C76 -175.06(18) . . . . ?
Fe2 N7 C57 C76 5.4(3) . . . . ?
C60 N7 C57 C58 1.5(2) . . . . ?
Fe2 N7 C57 C58 -178.03(12) . . . . ?
N7 C57 C58 C59 -1.6(2) . . . . ?
C76 C57 C58 C59 175.09(18) . . . . ?
C57 C58 C59 C60 0.9(2) . . . . ?
C57 N7 C60 C61 -179.32(18) . . . . ?
Fe2 N7 C60 C61 0.2(3) . . . . ?
C57 N7 C60 C59 -0.9(2) . . . . ?
Fe2 N7 C60 C59 178.62(13) . . . . ?
C58 C59 C60 N7 0.0(2) . . . . ?
C58 C59 C60 C61 178.42(18) . . . . ?
N7 C60 C61 C62 4.9(3) . . . . ?
C59 C60 C61 C62 -173.30(18) . . . . ?
N7 C60 C61 C77 -175.62(17) . . . . ?
C59 C60 C61 C77 6.2(3) . . . . ?
C65 N8 C62 C61 178.07(18) . . . . ?
Fe2 N8 C62 C61 -12.0(3) . . . . ?
C65 N8 C62 C63 -0.5(2) . . . . ?
Fe2 N8 C62 C63 169.40(13) . . . . ?
C60 C61 C62 N8 1.4(3) . . . . ?
C77 C61 C62 N8 -178.09(17) . . . . ?
C60 C61 C62 C63 179.79(18) . . . . ?
C77 C61 C62 C63 0.3(3) . . . . ?
N8 C62 C63 C64 1.5(2) . . . . ?
C61 C62 C63 C64 -177.11(18) . . . . ?
C62 C63 C64 C65 -1.8(2) . . . . ?
C62 N8 C65 C66 -179.22(19) . . . . ?
Fe2 N8 C65 C66 11.0(3) . . . . ?
C62 N8 C65 C64 -0.6(2) . . . . ?
Fe2 N8 C65 C64 -170.37(13) . . . . ?
C63 C64 C65 N8 1.6(2) . . . . ?
C63 C64 C65 C66 -179.79(19) . . . . ?
N8 C65 C66 C67 -7.7(3) . . . . ?
C64 C65 C66 C67 173.86(19) . . . . ?
N8 C65 C66 C83 165.1(6) . . . . ?
C64 C65 C66 C83 -13.3(6) . . . . ?
N8 C65 C66 C83A 177.1(6) . . . . ?
C64 C65 C66 C83A -1.3(6) . . . . ?
C70 N9 C67 C66 -176.87(19) . . . . ?
Fe2 N9 C67 C66 2.7(3) . . . . ?
C70 N9 C67 C68 0.8(2) . . . . ?
Fe2 N9 C67 C68 -179.56(14) . . . . ?
C65 C66 C67 N9 0.5(3) . . . . ?
C83 C66 C67 N9 -172.5(6) . . . . ?
C83A C66 C67 N9 175.4(6) . . . . ?
C65 C66 C67 C68 -176.9(2) . . . . ?
C83 C66 C67 C68 10.1(7) . . . . ?
C83A C66 C67 C68 -2.0(6) . . . . ?
N9 C67 C68 C69 -0.6(2) . . . . ?
C66 C67 C68 C69 177.2(2) . . . . ?
C67 C68 C69 C70 0.1(2) . . . . ?
C67 N9 C70 C71 176.65(19) . . . . ?
Fe2 N9 C70 C71 -3.0(3) . . . . ?
C67 N9 C70 C69 -0.8(2) . . . . ?
Fe2 N9 C70 C69 179.61(13) . . . . ?
C68 C69 C70 N9 0.4(2) . . . . ?
C68 C69 C70 C71 -177.04(19) . . . . ?
N9 C70 C71 C72 5.1(3) . . . . ?
C69 C70 C71 C72 -177.84(19) . . . . ?
N9 C70 C71 C89 -179.46(17) . . . . ?
C69 C70 C71 C89 -2.4(3) . . . . ?
C75 N10 C72 C71 171.62(18) . . . . ?
Fe2 N10 C72 C71 -11.5(3) . . . . ?
C75 N10 C72 C73 -2.48(19) . . . . ?
Fe2 N10 C72 C73 174.44(12) . . . . ?
C70 C71 C72 N10 2.6(3) . . . . ?
C89 C71 C72 N10 -172.95(17) . . . . ?
C70 C71 C72 C73 175.87(18) . . . . ?
C89 C71 C72 C73 0.4(3) . . . . ?
N10 C72 C73 C74 2.0(2) . . . . ?
C71 C72 C73 C74 -172.19(18) . . . . ?
C72 C73 C74 C75 -0.7(2) . . . . ?
C72 N10 C75 C76 -177.93(17) . . . . ?
Fe2 N10 C75 C76 5.2(3) . . . . ?
C72 N10 C75 C74 2.0(2) . . . . ?
Fe2 N10 C75 C74 -174.82(12) . . . . ?
C73 C74 C75 N10 -0.8(2) . . . . ?
C73 C74 C75 C76 179.14(18) . . . . ?
N10 C75 C76 C57 -6.1(3) . . . . ?
C74 C75 C76 C57 173.97(18) . . . . ?
N10 C75 C76 C95 174.74(17) . . . . ?
C74 C75 C76 C95 -5.2(3) . . . . ?
N7 C57 C76 C75 0.5(3) . . . . ?
C58 C57 C76 C75 -175.58(18) . . . . ?
N7 C57 C76 C95 179.75(17) . . . . ?
C58 C57 C76 C95 3.6(3) . . . . ?
C62 C61 C77 C78 66.6(2) . . . . ?
C60 C61 C77 C78 -112.9(2) . . . . ?
C62 C61 C77 C82 -110.8(2) . . . . ?
C60 C61 C77 C82 69.7(2) . . . . ?
C82 C77 C78 C79 0.6(3) . . . . ?
C61 C77 C78 C79 -176.91(18) . . . . ?
C77 C78 C79 C80 -0.1(3) . . . . ?
C78 C79 C80 C81 -0.3(3) . . . . ?
C79 C80 C81 C82 0.2(3) . . . . ?
C80 C81 C82 C77 0.3(3) . . . . ?
C78 C77 C82 C81 -0.7(3) . . . . ?
C61 C77 C82 C81 176.81(18) . . . . ?
C65 C66 C83 C84 73.6(17) . . . . ?
C67 C66 C83 C84 -113.1(14) . . . . ?
C65 C66 C83 C88 -105.9(15) . . . . ?
C67 C66 C83 C88 67.4(18) . . . . ?
C88 C83 C84 C85 3(2) . . . . ?
C66 C83 C84 C85 -176.1(13) . . . . ?
C83 C84 C85 C86 -2.9(17) . . . . ?
C84 C85 C86 C87 1.9(13) . . . . ?
C85 C86 C87 C88 -1.6(13) . . . . ?
C86 C87 C88 C83 2.2(17) . . . . ?
C84 C83 C88 C87 -3(2) . . . . ?
C66 C83 C88 C87 176.4(14) . . . . ?
C65 C66 C83A C88A -115.9(14) . . . . ?
C67 C66 C83A C88A 68.7(17) . . . . ?
C65 C66 C83A C84A 58.7(18) . . . . ?
C67 C66 C83A C84A -116.6(15) . . . . ?
C88A C83A C84A C85A -2(2) . . . . ?
C66 C83A C84A C85A -176.9(14) . . . . ?
C83A C84A C85A C86A 0.9(17) . . . . ?
C84A C85A C86A C87A 0.2(13) . . . . ?
C85A C86A C87A C88A 0.0(13) . . . . ?
C84A C83A C88A C87A 3(2) . . . . ?
C66 C83A C88A C87A 177.5(13) . . . . ?
C86A C87A C88A C83A -1.4(18) . . . . ?
C70 C71 C89 C90 -79.1(2) . . . . ?
C72 C71 C89 C90 96.6(2) . . . . ?
C70 C71 C89 C94 101.1(2) . . . . ?
C72 C71 C89 C94 -83.2(2) . . . . ?
C94 C89 C90 C91 -0.2(3) . . . . ?
C71 C89 C90 C91 179.94(17) . . . . ?
C89 C90 C91 C92 0.6(3) . . . . ?
C90 C91 C92 C93 -0.2(3) . . . . ?
C91 C92 C93 C94 -0.6(3) . . . . ?
C92 C93 C94 C89 1.0(3) . . . . ?
C90 C89 C94 C93 -0.6(3) . . . . ?
C71 C89 C94 C93 179.23(17) . . . . ?
C75 C76 C95 C100 87.8(2) . . . . ?
C57 C76 C95 C100 -91.5(2) . . . . ?
C75 C76 C95 C96 -93.9(2) . . . . ?
C57 C76 C95 C96 86.8(2) . . . . ?
C100 C95 C96 C97 0.5(3) . . . . ?
C76 C95 C96 C97 -177.9(2) . . . . ?
C95 C96 C97 C98 -0.8(4) . . . . ?
C96 C97 C98 C99 0.5(3) . . . . ?
C97 C98 C99 C100 0.2(3) . . . . ?
C96 C95 C100 C99 0.1(3) . . . . ?
C76 C95 C100 C99 178.49(18) . . . . ?
C98 C99 C100 C95 -0.4(3) . . . . ?
O3 N11 C101 C106 -128.32(19) . . . . ?
Fe2 N11 C101 C106 65.2(2) . . . . ?
O3 N11 C101 C102 51.8(2) . . . . ?
Fe2 N11 C101 C102 -114.64(18) . . . . ?
C106 C101 C102 C103 -1.4(3) . . . . ?
N11 C101 C102 C103 178.52(18) . . . . ?
C101 C102 C103 C104 1.7(3) . . . . ?
C102 C103 C104 C105 -0.8(3) . . . . ?
C103 C104 C105 C106 -0.5(3) . . . . ?
C102 C101 C106 C105 0.1(3) . . . . ?
N11 C101 C106 C105 -179.78(18) . . . . ?
C104 C105 C106 C101 0.8(3) . . . . ?
O4 C107 C108 C109 43.5(6) . . . . ?
O4 C17A C18A C109 -26.4(7) . . . . ?
C107 C108 C109 C110 -36.4(5) . . . . ?
C17A C18A C109 C110 19.0(6) . . . . ?
C108 C109 C110 O4 18.1(4) . . . . ?
C18A C109 C110 O4 -4.3(4) . . . . ?
C108 C107 O4 C110 -34.0(5) . . . . ?
C108 C107 O4 Fe2 150.7(4) . . . . ?
C109 C110 O4 C107 10.9(4) . . . . ?
C109 C110 O4 C17A -12.6(4) . . . . ?
C109 C110 O4 Fe2 -173.82(14) . . . . ?
C18A C17A O4 C110 25.1(7) . . . . ?
C18A C17A O4 Fe2 -172.6(4) . . . . ?
C114 O10 C111 C112 -23.8(11) . . . . ?
O10 C111 C112 C113 39.1(10) . . . . ?
C111 C112 C113 C114 -34.1(11) . . . . ?
C111 O10 C114 C113 3.0(14) . . . . ?
C112 C113 C114 O10 19.7(13) . . . . ?
C118 O11 C115 C116 22.4(13) . . . . ?
O11 C115 C116 C117 -23.4(17) . . . . ?
C115 C116 C117 C118 15.3(17) . . . . ?
C115 O11 C118 C117 -12.6(10) . . . . ?
C116 C117 C118 O11 -1.9(13) . . . . ?
