#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:46:00 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706639.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_7706639
loop_
_publ_author_name
'Abucayon, Erwin G.'
'Chu, Jia-Min'
'Ayala, Megan'
'Khade, Rahul L.'
'Zhang, Yong'
'Richter-Addo, George B'
_publ_section_title
;
 Insight into the preferential N-binding versus O-binding of
 nitrosoarenes to ferrous and ferric heme centers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3487
_journal_page_last               3498
_journal_paper_doi               10.1039/d0dt03604h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H74 Fe N8 O'
_chemical_formula_sum            'C56 H74 Fe N8 O'
_chemical_formula_weight         931.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.549(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1052(13)
_cell_length_b                   14.6434(15)
_cell_length_c                   24.980(2)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.19
_cell_volume                     4970.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            72590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.366
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015c)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+3.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7946
_reflns_number_total             11216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03604h3.cif
_cod_data_source_block           18305a
_cod_depositor_comments
'Adding full bibliography for 7706639--7706641.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706639
_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   0.942
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.67471(2) 0.72275(2) 0.63582(2) 0.01571(8) Uani 1 1 d D . . . .
O1 O 0.84388(12) 0.66614(12) 0.71101(7) 0.0221(5) Uani 0.901(4) 1 d D . P A 1
O1' O 0.5031(12) 0.6548(11) 0.5626(5) 0.035(5) Uani 0.099(4) 1 d D . P A 2
N1 N 0.66730(12) 0.85831(12) 0.62339(7) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.64819(12) 0.74050(11) 0.70933(7) 0.0146(4) Uani 1 1 d . . . . .
N3 N 0.66454(12) 0.58780(11) 0.64344(7) 0.0147(4) Uani 1 1 d . . . . .
N4 N 0.69312(12) 0.70639(11) 0.55945(7) 0.0150(4) Uani 1 1 d . . . . .
N5 N 0.52382(15) 0.71900(15) 0.59492(9) 0.0161(5) Uani 0.901(4) 1 d D . P A 1
H5A H 0.509166 0.772119 0.575556 0.019 Uiso 0.901(4) 1 calc R U P A 1
H5B H 0.514862 0.673238 0.569401 0.019 Uiso 0.901(4) 1 calc R U P A 1
N5' N 0.5426(3) 0.6990(16) 0.6079(5) 0.0161(5) Uani 0.099(4) 1 d D . P A 2
N6 N 0.22353(14) 0.67900(14) 0.70489(8) 0.0277(5) Uani 1 1 d . . . . .
N7 N 0.80710(15) 0.7140(3) 0.66747(12) 0.0137(5) Uani 0.901(4) 1 d D . P A 1
N7' N 0.8245(3) 0.702(3) 0.6748(10) 0.0137(5) Uani 0.099(4) 1 d D . P A 2
H7'1 H 0.841115 0.730681 0.708308 0.016 Uiso 0.099(4) 1 calc R U P A 2
H7'2 H 0.836654 0.641261 0.680584 0.016 Uiso 0.099(4) 1 calc R U P A 2
N8 N 1.09550(14) 0.80038(13) 0.55560(8) 0.0262(4) Uani 1 1 d . . . . .
C1 C 0.67899(15) 0.90616(14) 0.57798(8) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.66605(15) 1.00314(14) 0.58454(9) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.64466(15) 1.01418(14) 0.63422(9) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.64716(15) 0.92407(14) 0.65848(8) 0.0164(4) Uani 1 1 d . . . . .
C5 C 0.63414(14) 0.90693(14) 0.71051(8) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.622805 0.958048 0.731386 0.020 Uiso 1 1 calc R U . . .
C6 C 0.63620(14) 0.82173(14) 0.73475(8) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.62326(14) 0.80553(14) 0.78974(8) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.62704(14) 0.71355(15) 0.79712(8) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.64216(14) 0.67362(14) 0.74702(8) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.64460(14) 0.58066(14) 0.73738(9) 0.0169(4) Uani 1 1 d . . . . .
H10 H 0.641328 0.541068 0.766960 0.020 Uiso 1 1 calc R U . . .
C11 C 0.65134(14) 0.54052(14) 0.68864(8) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.64259(14) 0.44335(14) 0.67691(9) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.65193(14) 0.43213(14) 0.62455(9) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.66719(14) 0.52219(14) 0.60433(8) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.68592(14) 0.53972(14) 0.55354(9) 0.0169(4) Uani 1 1 d . . . . .
H15 H 0.688956 0.488591 0.530652 0.020 Uiso 1 1 calc R U . . .
C16 C 0.70056(14) 0.62491(14) 0.53324(8) 0.0155(4) Uani 1 1 d . . . . .
C17 C 0.72169(15) 0.64129(15) 0.48041(9) 0.0181(4) Uani 1 1 d . . . . .
C18 C 0.72640(15) 0.73316(15) 0.47468(8) 0.0173(4) Uani 1 1 d . . . . .
C19 C 0.70717(14) 0.77319(14) 0.52359(8) 0.0153(4) Uani 1 1 d . . . . .
C20 C 0.70014(15) 0.86593(14) 0.53236(8) 0.0177(4) Uani 1 1 d . . . . .
H20 H 0.710815 0.905704 0.504498 0.021 Uiso 1 1 calc R U . . .
C21 C 0.67796(16) 1.07509(14) 0.54371(9) 0.0206(5) Uani 1 1 d . . . . .
H21A H 0.738680 1.061779 0.532436 0.025 Uiso 1 1 calc R U . . .
H21B H 0.687108 1.134967 0.562812 0.025 Uiso 1 1 calc R U . . .
C22 C 0.59250(17) 1.08293(16) 0.49145(9) 0.0265(5) Uani 1 1 d . . . . .
H22A H 0.606324 1.131526 0.467635 0.040 Uiso 1 1 d R U . . .
H22B H 0.532014 1.097439 0.501894 0.040 Uiso 1 1 d R U . . .
H22C H 0.584227 1.024838 0.471246 0.040 Uiso 1 1 d R U . . .
C23 C 0.61823(16) 1.09992(14) 0.65970(9) 0.0214(5) Uani 1 1 d . . . . .
H23A H 0.645272 1.153075 0.644217 0.026 Uiso 1 1 calc R U . . .
H23B H 0.649055 1.098565 0.700268 0.026 Uiso 1 1 calc R U . . .
C24 C 0.50722(18) 1.11197(18) 0.64921(12) 0.0385(7) Uani 1 1 d . . . . .
H24A H 0.476883 1.118292 0.609218 0.058 Uiso 1 1 d R U . . .
H24B H 0.493899 1.166862 0.668432 0.058 Uiso 1 1 d R U . . .
H24C H 0.479640 1.058501 0.663241 0.058 Uiso 1 1 d R U . . .
C25 C 0.60558(15) 0.87863(15) 0.82832(9) 0.0191(5) Uani 1 1 d . . . . .
H25A H 0.638415 0.935573 0.821562 0.023 Uiso 1 1 calc R U . . .
H25B H 0.635976 0.859585 0.867162 0.023 Uiso 1 1 calc R U . . .
C26 C 0.49687(17) 0.89816(18) 0.82125(11) 0.0354(6) Uani 1 1 d . . . . .
H26A H 0.466342 0.917892 0.783018 0.053 Uiso 1 1 d R U . . .
H26B H 0.490042 0.946529 0.847073 0.053 Uiso 1 1 d R U . . .
H26C H 0.464259 0.842616 0.829132 0.053 Uiso 1 1 d R U . . .
C27 C 0.61279(17) 0.65902(16) 0.84541(9) 0.0242(5) Uani 1 1 d . . . . .
H27A H 0.625977 0.698722 0.878677 0.029 Uiso 1 1 calc R U . . .
H27B H 0.661126 0.608455 0.853406 0.029 Uiso 1 1 calc R U . . .
C28 C 0.50892(19) 0.61929(18) 0.83467(11) 0.0356(6) Uani 1 1 d . . . . .
H28A H 0.460599 0.668928 0.826207 0.053 Uiso 1 1 d R U . . .
H28B H 0.502911 0.586458 0.867788 0.053 Uiso 1 1 d R U . . .
H28C H 0.496796 0.577051 0.803122 0.053 Uiso 1 1 d R U . . .
C29 C 0.62135(15) 0.37244(15) 0.71558(9) 0.0193(5) Uani 1 1 d . . . . .
H29A H 0.660766 0.386046 0.753904 0.023 Uiso 1 1 calc R U . . .
H29B H 0.642099 0.311913 0.705150 0.023 Uiso 1 1 calc R U . . .
C30 C 0.51247(16) 0.36825(17) 0.71452(10) 0.0279(5) Uani 1 1 d . . . . .
H30A H 0.491953 0.427333 0.726072 0.042 Uiso 1 1 d R U . . .
H30B H 0.502686 0.320558 0.740045 0.042 Uiso 1 1 d R U . . .
H30C H 0.473031 0.354135 0.676763 0.042 Uiso 1 1 d R U . . .
C31 C 0.64527(15) 0.34512(14) 0.59201(9) 0.0196(5) Uani 1 1 d . . . . .
H31A H 0.670487 0.294128 0.617941 0.024 Uiso 1 1 calc R U . . .
H31B H 0.687696 0.350143 0.566352 0.024 Uiso 1 1 calc R U . . .
C32 C 0.54061(19) 0.32341(19) 0.55862(11) 0.0403(7) Uani 1 1 d . . . . .
H32A H 0.515405 0.373411 0.532630 0.060 Uiso 1 1 d R U . . .
H32B H 0.498682 0.316188 0.583916 0.060 Uiso 1 1 d R U . . .
H32C H 0.540342 0.266630 0.537814 0.060 Uiso 1 1 d R U . . .
C33 C 0.73652(17) 0.56866(15) 0.44097(9) 0.0247(5) Uani 1 1 d . . . . .
H33A H 0.709313 0.590536 0.402400 0.030 Uiso 1 1 calc R U . . .
H33B H 0.699123 0.513522 0.445894 0.030 Uiso 1 1 calc R U . . .
C34 C 0.8438(2) 0.54263(19) 0.44911(13) 0.0476(8) Uani 1 1 d . . . . .
H34A H 0.847941 0.489906 0.425669 0.071 Uiso 1 1 d R U . . .
H34B H 0.873296 0.526955 0.488178 0.071 Uiso 1 1 d R U . . .
H34C H 0.879460 0.594248 0.438743 0.071 Uiso 1 1 d R U . . .
C35 C 0.74876(17) 0.78540(16) 0.42799(9) 0.0254(5) Uani 1 1 d . . . . .
H35A H 0.711569 0.843533 0.422802 0.030 Uiso 1 1 calc R U . . .
H35B H 0.726190 0.749609 0.393270 0.030 Uiso 1 1 calc R U . . .
C36 C 0.8576(2) 0.8061(2) 0.43821(14) 0.0529(9) Uani 1 1 d . . . . .
H36A H 0.894489 0.748785 0.441399 0.079 Uiso 1 1 d R U . . .
H36B H 0.880560 0.841127 0.472710 0.079 Uiso 1 1 d R U . . .
H36C H 0.867996 0.841903 0.407109 0.079 Uiso 1 1 d R U . . .
C37 C 0.45048(14) 0.70677(15) 0.62542(8) 0.0184(4) Uani 1 1 d D . . . .
C38 C 0.41758(15) 0.62096(15) 0.63542(9) 0.0215(5) Uani 1 1 d . . . . .
H38 H 0.444372 0.568298 0.622712 0.026 Uiso 1 1 calc R U . . .
C39 C 0.34583(16) 0.61090(15) 0.66384(9) 0.0233(5) Uani 1 1 d . . . . .
H39 H 0.325587 0.551319 0.671039 0.028 Uiso 1 1 calc R U . . .
C40 C 0.30264(15) 0.68731(16) 0.68214(9) 0.0206(5) Uani 1 1 d . . . . .
C41 C 0.34144(15) 0.77345(15) 0.67427(9) 0.0209(5) Uani 1 1 d . . . . .
H41 H 0.317636 0.826439 0.688383 0.025 Uiso 1 1 calc R U . . .
C42 C 0.41363(15) 0.78237(15) 0.64635(9) 0.0193(4) Uani 1 1 d . . . . .
H42 H 0.438200 0.841326 0.641502 0.023 Uiso 1 1 calc R U . . .
C43 C 0.18572(17) 0.59010(18) 0.71537(11) 0.0331(6) Uani 1 1 d . . . . .
H43A H 0.187133 0.548777 0.684221 0.040 Uiso 1 1 calc R U . . .
H43B H 0.116141 0.597225 0.715811 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2421(2) 0.5454(2) 0.76945(12) 0.0496(8) Uani 1 1 d . . . . .
H44A H 0.212381 0.486144 0.773308 0.074 Uiso 1 1 d R U . . .
H44B H 0.239452 0.584766 0.800752 0.074 Uiso 1 1 d R U . . .
H44C H 0.310838 0.536542 0.769166 0.074 Uiso 1 1 d R U . . .
C45 C 0.17716(16) 0.75966(18) 0.72048(10) 0.0310(6) Uani 1 1 d . . . . .
H45A H 0.108541 0.744354 0.719932 0.037 Uiso 1 1 calc R U . . .
H45B H 0.174650 0.807782 0.692294 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2290(2) 0.7975(2) 0.77722(11) 0.0428(7) Uani 1 1 d . . . . .
H46A H 0.297234 0.812616 0.778323 0.064 Uiso 1 1 d R U . . .
H46B H 0.228466 0.751683 0.805715 0.064 Uiso 1 1 d R U . . .
H46C H 0.195020 0.852694 0.784312 0.064 Uiso 1 1 d R U . . .
C47 C 0.88289(14) 0.73803(14) 0.63982(8) 0.0158(4) Uani 1 1 d D . . . .
C48 C 0.93465(15) 0.66865(15) 0.62232(9) 0.0189(4) Uani 1 1 d . . . . .
H48 H 0.922416 0.606809 0.629837 0.023 Uiso 1 1 calc R U . . .
C49 C 1.00369(16) 0.68889(15) 0.59410(9) 0.0210(5) Uani 1 1 d . . . . .
H49 H 1.037150 0.640583 0.581468 0.025 Uiso 1 1 calc R U . . .
C50 C 1.02542(15) 0.77987(16) 0.58369(9) 0.0196(4) Uani 1 1 d . . . . .
C51 C 0.97388(15) 0.84896(15) 0.60304(9) 0.0212(5) Uani 1 1 d . . . . .
H51 H 0.988304 0.911093 0.597594 0.025 Uiso 1 1 calc R U . . .
C52 C 0.90230(15) 0.82826(15) 0.62995(9) 0.0194(5) Uani 1 1 d . . . . .
H52 H 0.866678 0.875931 0.641584 0.023 Uiso 1 1 calc R U . . .
C53 C 1.15946(17) 0.73064(17) 0.54260(10) 0.0290(5) Uani 1 1 d . . . . .
H53A H 1.172611 0.683678 0.572182 0.035 Uiso 1 1 calc R U . . .
H53B H 1.223143 0.758952 0.542477 0.035 Uiso 1 1 calc R U . . .
C54 C 1.1163(2) 0.6844(2) 0.48676(10) 0.0387(7) Uani 1 1 d . . . . .
H54A H 1.099758 0.730830 0.457456 0.058 Uiso 1 1 d R U . . .
H54B H 1.056649 0.650911 0.487802 0.058 Uiso 1 1 d R U . . .
H54C H 1.164586 0.641841 0.479074 0.058 Uiso 1 1 d R U . . .
C55 C 1.10612(18) 0.89197(18) 0.53587(11) 0.0344(6) Uani 1 1 d . . . . .
H55A H 1.042208 0.924072 0.528973 0.041 Uiso 1 1 calc R U . . .
H55B H 1.123571 0.888023 0.500104 0.041 Uiso 1 1 calc R U . . .
C56 C 1.1841(2) 0.94728(19) 0.57666(13) 0.0455(7) Uani 1 1 d . . . . .
H56A H 1.246686 0.913971 0.585597 0.068 Uiso 1 1 d R U . . .
H56B H 1.163689 0.957315 0.610720 0.068 Uiso 1 1 d R U . . .
H56C H 1.192415 1.006306 0.559974 0.068 Uiso 1 1 d 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
N7 Fe1 N2 91.89(11) . . ?
N5' Fe1 N2 87.3(3) . . ?
N7 Fe1 N3 88.89(13) . . ?
N5' Fe1 N3 76.0(8) . . ?
N2 Fe1 N3 90.30(7) . . ?
N7 Fe1 N1 98.10(13) . . ?
N5' Fe1 N1 97.1(8) . . ?
N2 Fe1 N1 89.93(7) . . ?
N3 Fe1 N1 172.99(7) . . ?
N7 Fe1 N4 91.45(11) . . ?
N5' Fe1 N4 89.6(3) . . ?
N2 Fe1 N4 176.63(7) . . ?
N3 Fe1 N4 90.19(7) . . ?
N1 Fe1 N4 89.18(7) . . ?
N5' Fe1 N7' 160.1(14) . . ?
N2 Fe1 N7' 90.4(8) . . ?
N3 Fe1 N7' 84.3(12) . . ?
N1 Fe1 N7' 102.7(12) . . ?
N4 Fe1 N7' 93.0(8) . . ?
N7 Fe1 N5 173.60(16) . . ?
N2 Fe1 N5 92.05(7) . . ?
N3 Fe1 N5 86.05(8) . . ?
N1 Fe1 N5 86.94(8) . . ?
N4 Fe1 N5 84.66(7) . . ?
C1 N1 C4 104.93(17) . . ?
C1 N1 Fe1 128.05(14) . . ?
C4 N1 Fe1 127.01(14) . . ?
C9 N2 C6 105.12(16) . . ?
C9 N2 Fe1 126.90(14) . . ?
C6 N2 Fe1 127.92(14) . . ?
C14 N3 C11 105.42(17) . . ?
C14 N3 Fe1 127.37(14) . . ?
C11 N3 Fe1 127.20(14) . . ?
C19 N4 C16 105.28(17) . . ?
C19 N4 Fe1 127.71(14) . . ?
C16 N4 Fe1 126.90(14) . . ?
C37 N5 Fe1 121.33(15) . . ?
C37 N5 H5A 107.0 . . ?
Fe1 N5 H5A 107.0 . . ?
C37 N5 H5B 107.0 . . ?
Fe1 N5 H5B 107.0 . . ?
H5A N5 H5B 106.7 . . ?
O1' N5' C37 95.3(8) . . ?
O1' N5' Fe1 125.5(9) . . ?
C37 N5' Fe1 138.8(5) . . ?
C40 N6 C45 120.5(2) . . ?
C40 N6 C43 121.7(2) . . ?
C45 N6 C43 117.75(19) . . ?
O1 N7 C47 110.59(18) . . ?
O1 N7 Fe1 122.69(16) . . ?
C47 N7 Fe1 124.78(16) . . ?
C47 N7' Fe1 109.4(3) . . ?
C47 N7' H7'1 109.8 . . ?
Fe1 N7' H7'1 109.8 . . ?
C47 N7' H7'2 109.8 . . ?
Fe1 N7' H7'2 109.8 . . ?
H7'1 N7' H7'2 108.2 . . ?
C50 N8 C55 121.58(19) . . ?
C50 N8 C53 121.88(19) . . ?
C55 N8 C53 116.50(19) . . ?
N1 C1 C20 124.06(19) . . ?
N1 C1 C2 111.02(18) . . ?
C20 C1 C2 124.92(19) . . ?
C3 C2 C1 106.55(18) . . ?
C3 C2 C21 128.71(19) . . ?
C1 C2 C21 124.71(19) . . ?
C2 C3 C4 106.64(18) . . ?
C2 C3 C23 128.8(2) . . ?
C4 C3 C23 124.49(19) . . ?
N1 C4 C5 124.82(19) . . ?
N1 C4 C3 110.83(18) . . ?
C5 C4 C3 124.32(19) . . ?
C4 C5 C6 125.6(2) . . ?
C4 C5 H5 117.2 . . ?
C6 C5 H5 117.2 . . ?
N2 C6 C5 124.52(19) . . ?
N2 C6 C7 110.86(18) . . ?
C5 C6 C7 124.60(19) . . ?
C8 C7 C6 106.25(18) . . ?
C8 C7 C25 128.72(19) . . ?
C6 C7 C25 124.99(19) . . ?
C7 C8 C9 107.02(18) . . ?
C7 C8 C27 128.8(2) . . ?
C9 C8 C27 124.1(2) . . ?
N2 C9 C10 124.85(19) . . ?
N2 C9 C8 110.75(18) . . ?
C10 C9 C8 124.31(19) . . ?
C11 C10 C9 125.73(19) . . ?
C11 C10 H10 117.1 . . ?
C9 C10 H10 117.1 . . ?
C10 C11 N3 124.45(19) . . ?
C10 C11 C12 125.05(19) . . ?
N3 C11 C12 110.47(18) . . ?
C13 C12 C11 106.73(18) . . ?
C13 C12 C29 128.5(2) . . ?
C11 C12 C29 124.66(19) . . ?
C12 C13 C14 106.70(18) . . ?
C12 C13 C31 128.00(19) . . ?
C14 C13 C31 125.28(19) . . ?
N3 C14 C15 124.57(19) . . ?
N3 C14 C13 110.64(18) . . ?
C15 C14 C13 124.73(19) . . ?
C16 C15 C14 125.9(2) . . ?
C16 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
N4 C16 C15 124.66(19) . . ?
N4 C16 C17 110.48(18) . . ?
C15 C16 C17 124.81(19) . . ?
C18 C17 C16 106.75(18) . . ?
C18 C17 C33 127.85(19) . . ?
C16 C17 C33 125.39(19) . . ?
C17 C18 C19 106.71(18) . . ?
C17 C18 C35 128.0(2) . . ?
C19 C18 C35 125.29(19) . . ?
N4 C19 C20 124.45(19) . . ?
N4 C19 C18 110.76(18) . . ?
C20 C19 C18 124.75(19) . . ?
C19 C20 C1 126.1(2) . . ?
C19 C20 H20 117.0 . . ?
C1 C20 H20 117.0 . . ?
C2 C21 C22 115.21(18) . . ?
C2 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C2 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
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 112.59(19) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
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 113.19(18) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.84(19) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
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 112.89(18) . . ?
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 112.64(18) . . ?
C13 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C13 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
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 113.5(2) . . ?
C17 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C17 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.7(2) . . ?
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 . . ?
C42 C37 C38 118.7(2) . . ?
C42 C37 N5 119.5(2) . . ?
C38 C37 N5 121.8(2) . . ?
C42 C37 N5' 128.4(8) . . ?
C38 C37 N5' 110.2(9) . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
N6 C40 C39 121.9(2) . . ?
N6 C40 C41 121.4(2) . . ?
C39 C40 C41 116.63(19) . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C37 C42 C41 121.0(2) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
N6 C43 C44 114.5(2) . . ?
N6 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
N6 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 114.1(2) . . ?
N6 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
N6 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 119.77(19) . . ?
C52 C47 N7' 129(2) . . ?
C48 C47 N7' 110.8(19) . . ?
C52 C47 N7 121.2(2) . . ?
C48 C47 N7 119.0(2) . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 121.1(2) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
N8 C50 C51 121.4(2) . . ?
N8 C50 C49 121.2(2) . . ?
C51 C50 C49 117.38(19) . . ?
C52 C51 C50 121.3(2) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C47 C52 C51 119.9(2) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
N8 C53 C54 113.4(2) . . ?
N8 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
N8 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C56 112.8(2) . . ?
N8 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
N8 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.4 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 N7 1.827(2) . ?
Fe1 N5' 1.840(4) . ?
Fe1 N2 1.9868(17) . ?
Fe1 N3 1.9942(17) . ?
Fe1 N1 2.0075(18) . ?
Fe1 N4 2.0075(17) . ?
Fe1 N7' 2.098(4) . ?
Fe1 N5 2.100(2) . ?
O1 N7 1.281(3) . ?
O1' N5' 1.293(5) . ?
N1 C1 1.380(3) . ?
N1 C4 1.382(3) . ?
N2 C9 1.377(3) . ?
N2 C6 1.380(3) . ?
N3 C14 1.378(3) . ?
N3 C11 1.379(3) . ?
N4 C19 1.376(3) . ?
N4 C16 1.378(3) . ?
N5 C37 1.451(3) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5' C37 1.482(5) . ?
N6 C40 1.387(3) . ?
N6 C45 1.453(3) . ?
N6 C43 1.457(3) . ?
N7 C47 1.463(3) . ?
N7' C47 1.451(5) . ?
N7' H7'1 0.9100 . ?
N7' H7'2 0.9100 . ?
N8 C50 1.390(3) . ?
N8 C55 1.450(3) . ?
N8 C53 1.456(3) . ?
C1 C20 1.384(3) . ?
C1 C2 1.447(3) . ?
C2 C3 1.363(3) . ?
C2 C21 1.507(3) . ?
C3 C4 1.448(3) . ?
C3 C23 1.499(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(3) . ?
C7 C8 1.358(3) . ?
C7 C25 1.505(3) . ?
C8 C9 1.448(3) . ?
C8 C27 1.504(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.451(3) . ?
C12 C13 1.359(3) . ?
C12 C29 1.502(3) . ?
C13 C14 1.449(3) . ?
C13 C31 1.501(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.449(3) . ?
C17 C18 1.356(3) . ?
C17 C33 1.502(3) . ?
C18 C19 1.445(3) . ?
C18 C35 1.497(3) . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.525(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.523(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.530(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.522(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.384(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(3) . ?
C41 C42 1.386(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.520(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.385(3) . ?
C47 C48 1.388(3) . ?
C48 C49 1.379(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(3) . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.523(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.518(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
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
N2 Fe1 N5' O1' -159(2) . . . . ?
N3 Fe1 N5' O1' -68(2) . . . . ?
N1 Fe1 N5' O1' 111(2) . . . . ?
N4 Fe1 N5' O1' 22(2) . . . . ?
N7' Fe1 N5' O1' -76(4) . . . . ?
N2 Fe1 N5' C37 12(2) . . . . ?
N3 Fe1 N5' C37 103(2) . . . . ?
N1 Fe1 N5' C37 -78(2) . . . . ?
N4 Fe1 N5' C37 -167(2) . . . . ?
N7' Fe1 N5' C37 95(4) . . . . ?
N2 Fe1 N7 O1 44.8(4) . . . . ?
N3 Fe1 N7 O1 -45.5(3) . . . . ?
N1 Fe1 N7 O1 135.0(3) . . . . ?
N4 Fe1 N7 O1 -135.7(3) . . . . ?
N2 Fe1 N7 C47 -152.6(3) . . . . ?
N3 Fe1 N7 C47 117.1(3) . . . . ?
N1 Fe1 N7 C47 -62.4(3) . . . . ?
N4 Fe1 N7 C47 27.0(3) . . . . ?
C4 N1 C1 C20 -179.9(2) . . . . ?
Fe1 N1 C1 C20 -1.1(3) . . . . ?
C4 N1 C1 C2 0.0(2) . . . . ?
Fe1 N1 C1 C2 178.79(13) . . . . ?
N1 C1 C2 C3 -1.0(2) . . . . ?
C20 C1 C2 C3 178.9(2) . . . . ?
N1 C1 C2 C21 177.36(18) . . . . ?
C20 C1 C2 C21 -2.7(3) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C21 C2 C3 C4 -176.77(19) . . . . ?
C1 C2 C3 C23 -175.7(2) . . . . ?
C21 C2 C3 C23 6.1(4) . . . . ?
C1 N1 C4 C5 -177.2(2) . . . . ?
Fe1 N1 C4 C5 4.0(3) . . . . ?
C1 N1 C4 C3 0.9(2) . . . . ?
Fe1 N1 C4 C3 -177.88(13) . . . . ?
C2 C3 C4 N1 -1.6(2) . . . . ?
C23 C3 C4 N1 175.77(18) . . . . ?
C2 C3 C4 C5 176.6(2) . . . . ?
C23 C3 C4 C5 -6.1(3) . . . . ?
N1 C4 C5 C6 -2.1(3) . . . . ?
C3 C4 C5 C6 -180.0(2) . . . . ?
C9 N2 C6 C5 -177.86(19) . . . . ?
Fe1 N2 C6 C5 4.7(3) . . . . ?
C9 N2 C6 C7 0.5(2) . . . . ?
Fe1 N2 C6 C7 -176.90(13) . . . . ?
C4 C5 C6 N2 -2.5(3) . . . . ?
C4 C5 C6 C7 179.4(2) . . . . ?
N2 C6 C7 C8 -0.3(2) . . . . ?
C5 C6 C7 C8 178.06(19) . . . . ?
N2 C6 C7 C25 -178.26(18) . . . . ?
C5 C6 C7 C25 0.1(3) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C25 C7 C8 C9 177.83(19) . . . . ?
C6 C7 C8 C27 -176.6(2) . . . . ?
C25 C7 C8 C27 1.2(4) . . . . ?
C6 N2 C9 C10 176.09(19) . . . . ?
Fe1 N2 C9 C10 -6.5(3) . . . . ?
C6 N2 C9 C8 -0.5(2) . . . . ?
Fe1 N2 C9 C8 176.93(13) . . . . ?
C7 C8 C9 N2 0.3(2) . . . . ?
C27 C8 C9 N2 177.13(18) . . . . ?
C7 C8 C9 C10 -176.29(19) . . . . ?
C27 C8 C9 C10 0.5(3) . . . . ?
N2 C9 C10 C11 -1.4(3) . . . . ?
C8 C9 C10 C11 174.76(19) . . . . ?
C9 C10 C11 N3 5.4(3) . . . . ?
C9 C10 C11 C12 -172.6(2) . . . . ?
C14 N3 C11 C10 -179.99(19) . . . . ?
Fe1 N3 C11 C10 -1.2(3) . . . . ?
C14 N3 C11 C12 -1.7(2) . . . . ?
Fe1 N3 C11 C12 177.07(13) . . . . ?
C10 C11 C12 C13 179.04(19) . . . . ?
N3 C11 C12 C13 0.8(2) . . . . ?
C10 C11 C12 C29 2.2(3) . . . . ?
N3 C11 C12 C29 -176.01(18) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C29 C12 C13 C14 177.10(19) . . . . ?
C11 C12 C13 C31 -177.92(19) . . . . ?
C29 C12 C13 C31 -1.3(4) . . . . ?
C11 N3 C14 C15 -175.52(19) . . . . ?
Fe1 N3 C14 C15 5.7(3) . . . . ?
C11 N3 C14 C13 2.0(2) . . . . ?
Fe1 N3 C14 C13 -176.77(13) . . . . ?
C12 C13 C14 N3 -1.6(2) . . . . ?
C31 C13 C14 N3 176.84(18) . . . . ?
C12 C13 C14 C15 175.97(19) . . . . ?
C31 C13 C14 C15 -5.6(3) . . . . ?
N3 C14 C15 C16 -2.9(3) . . . . ?
C13 C14 C15 C16 179.87(19) . . . . ?
C19 N4 C16 C15 -176.38(19) . . . . ?
Fe1 N4 C16 C15 7.3(3) . . . . ?
C19 N4 C16 C17 1.2(2) . . . . ?
Fe1 N4 C16 C17 -175.16(13) . . . . ?
C14 C15 C16 N4 -3.9(3) . . . . ?
C14 C15 C16 C17 178.9(2) . . . . ?
N4 C16 C17 C18 -0.4(2) . . . . ?
C15 C16 C17 C18 177.21(19) . . . . ?
N4 C16 C17 C33 178.85(19) . . . . ?
C15 C16 C17 C33 -3.6(3) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C33 C17 C18 C19 -179.8(2) . . . . ?
C16 C17 C18 C35 178.4(2) . . . . ?
C33 C17 C18 C35 -0.8(4) . . . . ?
C16 N4 C19 C20 176.20(19) . . . . ?
Fe1 N4 C19 C20 -7.5(3) . . . . ?
C16 N4 C19 C18 -1.6(2) . . . . ?
Fe1 N4 C19 C18 174.73(13) . . . . ?
C17 C18 C19 N4 1.4(2) . . . . ?
C35 C18 C19 N4 -177.61(19) . . . . ?
C17 C18 C19 C20 -176.37(19) . . . . ?
C35 C18 C19 C20 4.6(3) . . . . ?
N4 C19 C20 C1 0.5(3) . . . . ?
C18 C19 C20 C1 178.0(2) . . . . ?
N1 C1 C20 C19 3.9(3) . . . . ?
C2 C1 C20 C19 -176.0(2) . . . . ?
C3 C2 C21 C22 -105.3(3) . . . . ?
C1 C2 C21 C22 76.7(3) . . . . ?
C2 C3 C23 C24 96.7(3) . . . . ?
C4 C3 C23 C24 -80.0(3) . . . . ?
C8 C7 C25 C26 -86.6(3) . . . . ?
C6 C7 C25 C26 90.9(3) . . . . ?
C7 C8 C27 C28 98.7(3) . . . . ?
C9 C8 C27 C28 -77.4(3) . . . . ?
C13 C12 C29 C30 -97.3(3) . . . . ?
C11 C12 C29 C30 78.8(3) . . . . ?
C12 C13 C31 C32 88.9(3) . . . . ?
C14 C13 C31 C32 -89.2(3) . . . . ?
C18 C17 C33 C34 85.5(3) . . . . ?
C16 C17 C33 C34 -93.6(3) . . . . ?
C17 C18 C35 C36 -91.5(3) . . . . ?
C19 C18 C35 C36 87.3(3) . . . . ?
Fe1 N5 C37 C42 88.0(2) . . . . ?
Fe1 N5 C37 C38 -90.5(2) . . . . ?
O1' N5' C37 C42 -135.5(11) . . . . ?
Fe1 N5' C37 C42 52(3) . . . . ?
O1' N5' C37 C38 63.7(16) . . . . ?
Fe1 N5' C37 C38 -109(2) . . . . ?
C42 C37 C38 C39 2.8(3) . . . . ?
N5 C37 C38 C39 -178.8(2) . . . . ?
N5' C37 C38 C39 165.6(5) . . . . ?
C37 C38 C39 C40 1.6(3) . . . . ?
C45 N6 C40 C39 -176.5(2) . . . . ?
C43 N6 C40 C39 5.1(3) . . . . ?
C45 N6 C40 C41 1.1(3) . . . . ?
C43 N6 C40 C41 -177.3(2) . . . . ?
C38 C39 C40 N6 172.6(2) . . . . ?
C38 C39 C40 C41 -5.1(3) . . . . ?
N6 C40 C41 C42 -173.2(2) . . . . ?
C39 C40 C41 C42 4.5(3) . . . . ?
C38 C37 C42 C41 -3.4(3) . . . . ?
N5 C37 C42 C41 178.09(19) . . . . ?
N5' C37 C42 C41 -162.7(8) . . . . ?
C40 C41 C42 C37 -0.3(3) . . . . ?
C40 N6 C43 C44 82.4(3) . . . . ?
C45 N6 C43 C44 -96.0(3) . . . . ?
C40 N6 C45 C46 -83.0(3) . . . . ?
C43 N6 C45 C46 95.5(3) . . . . ?
Fe1 N7' C47 C52 74(3) . . . . ?
Fe1 N7' C47 C48 -116.4(19) . . . . ?
O1 N7 C47 C52 -123.1(3) . . . . ?
Fe1 N7 C47 C52 72.5(4) . . . . ?
O1 N7 C47 C48 58.2(4) . . . . ?
Fe1 N7 C47 C48 -106.2(3) . . . . ?
C52 C47 C48 C49 -1.4(3) . . . . ?
N7' C47 C48 C49 -172.3(10) . . . . ?
N7 C47 C48 C49 177.3(2) . . . . ?
C47 C48 C49 C50 1.8(3) . . . . ?
C55 N8 C50 C51 -11.6(3) . . . . ?
C53 N8 C50 C51 170.8(2) . . . . ?
C55 N8 C50 C49 168.7(2) . . . . ?
C53 N8 C50 C49 -8.9(3) . . . . ?
C48 C49 C50 N8 179.5(2) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
N8 C50 C51 C52 178.5(2) . . . . ?
C49 C50 C51 C52 -1.8(3) . . . . ?
C48 C47 C52 C51 -0.5(3) . . . . ?
N7' C47 C52 C51 168.6(8) . . . . ?
N7 C47 C52 C51 -179.3(2) . . . . ?
C50 C51 C52 C47 2.2(3) . . . . ?
C50 N8 C53 C54 89.5(3) . . . . ?
C55 N8 C53 C54 -88.3(3) . . . . ?
C50 N8 C55 C56 94.3(3) . . . . ?
C53 N8 C55 C56 -87.9(3) . . . . ?
