#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303041.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_4303041
loop_
_publ_author_name
'Jonathan R. Frisch'
'Van V. Vu'
'Marlène Martinho'
'Eckard Münck'
'Lawrence Que'
_publ_section_title
;
Characterization of Two Distinct Adducts in the Reaction of a Nonheme
Diiron(II) Complex with O2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8325
_journal_page_last               8336
_journal_paper_doi               10.1021/ic900961k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C2 H3 N, 2(C24 H20 B), C55 H59 Fe2 N10 O3 P'
_chemical_formula_sum            'C105 H102 B2 Fe2 N11 O3 P'
_chemical_formula_weight         1730.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.903(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.937(4)
_cell_length_b                   23.855(5)
_cell_length_c                   21.817(5)
_cell_measurement_reflns_used    12868
_cell_measurement_temperature    173(2)
_cell_volume                     8939(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60043
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.888700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         15832
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+9.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                9413
_reflns_number_total             15832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900961k_si_003_1.cif
_cod_data_source_block           phosphinate
_cod_original_cell_volume        8940(3)
_cod_database_code               4303041
loop_
_publ_contact_author_name
_publ_contact_author_address
'Eckard Munck'
;
Carnegie Mellon University
Department of Chemistry
4400 5th Ave.
Pittsburgh, PA 15213
;
'Lawrence Que, Jr.'
;
University of Minnesota
Dept. of Chemistry and Center for Metals in Biocatalysis
207 Pleasant St. S.E.
Minneapolis, MN 55455
;
loop_
_publ_contact_author_email
;
emunck@cmu.edu
larryque@umn.edu
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.83858(3) 0.08201(2) 0.75603(2) 0.02215(12) Uani 1 1 d . . .
Fe2 Fe 0.63454(3) 0.081613(19) 0.65846(2) 0.02077(12) Uani 1 1 d . . .
P1 P 0.72418(5) 0.00786(4) 0.79878(5) 0.0240(2) Uani 1 1 d . . .
O1 O 0.74076(13) 0.11244(9) 0.68290(11) 0.0247(5) Uani 1 1 d . . .
O2 O 0.80374(13) 0.02320(9) 0.80317(12) 0.0276(6) Uani 1 1 d . . .
O3 O 0.65593(13) 0.03530(9) 0.74200(11) 0.0274(6) Uani 1 1 d . . .
N1 N 0.88847(16) 0.15701(11) 0.72141(14) 0.0248(7) Uani 1 1 d . . .
N2 N 0.61005(16) 0.14565(11) 0.56987(14) 0.0239(7) Uani 1 1 d . . .
N3 N 0.89684(16) 0.04625(12) 0.70312(14) 0.0271(7) Uani 1 1 d . . .
N4 N 0.98844(16) 0.05119(12) 0.66404(14) 0.0259(7) Uani 1 1 d . . .
N5 N 0.90629(16) 0.12609(11) 0.84586(14) 0.0259(7) Uani 1 1 d . . .
N6 N 0.96840(16) 0.20362(12) 0.89785(15) 0.0284(7) Uani 1 1 d . . .
N7 N 0.53882(16) 0.12665(11) 0.65421(14) 0.0250(7) Uani 1 1 d . . .
N8 N 0.45888(16) 0.20016(11) 0.61913(14) 0.0268(7) Uani 1 1 d . . .
N9 N 0.60632(16) 0.02953(11) 0.57389(14) 0.0246(7) Uani 1 1 d . . .
N10 N 0.60435(17) 0.02214(12) 0.47139(14) 0.0302(7) Uani 1 1 d . . .
C1 C 0.74659(19) 0.16276(14) 0.65083(17) 0.0249(8) Uani 1 1 d . . .
H1A H 0.7347 0.1953 0.6738 0.030 Uiso 1 1 calc R . .
C2 C 0.8278(2) 0.17025(15) 0.65341(18) 0.0285(9) Uani 1 1 d . . .
H2A H 0.8339 0.1453 0.6197 0.034 Uiso 1 1 calc R . .
H2B H 0.8343 0.2094 0.6417 0.034 Uiso 1 1 calc R . .
C3 C 0.6879(2) 0.16157(15) 0.57681(18) 0.0295(9) Uani 1 1 d . . .
H3A H 0.6855 0.1991 0.5566 0.035 Uiso 1 1 calc R . .
H3B H 0.7055 0.1345 0.5518 0.035 Uiso 1 1 calc R . .
C4 C 0.9608(2) 0.13792(14) 0.71786(18) 0.0273(8) Uani 1 1 d . . .
H4A H 1.0053 0.1413 0.7628 0.033 Uiso 1 1 calc R . .
H4B H 0.9718 0.1612 0.6853 0.033 Uiso 1 1 calc R . .
C5 C 0.94992(19) 0.07825(14) 0.69549(17) 0.0240(8) Uani 1 1 d . . .
C6 C 0.8999(2) -0.00494(14) 0.67372(17) 0.0267(8) Uani 1 1 d . . .
C7 C 0.8546(2) -0.05267(15) 0.6646(2) 0.0361(10) Uani 1 1 d . . .
H7A H 0.8149 -0.0545 0.6803 0.043 Uiso 1 1 calc R . .
C8 C 0.8698(2) -0.09705(16) 0.6319(2) 0.0446(11) Uani 1 1 d . . .
H8A H 0.8401 -0.1304 0.6252 0.053 Uiso 1 1 calc R . .
C9 C 0.9272(2) -0.09457(16) 0.6082(2) 0.0468(11) Uani 1 1 d . . .
H9A H 0.9356 -0.1262 0.5857 0.056 Uiso 1 1 calc R . .
C10 C 0.9727(2) -0.04717(16) 0.6164(2) 0.0374(10) Uani 1 1 d . . .
H10A H 1.0120 -0.0454 0.6002 0.045 Uiso 1 1 calc R . .
C11 C 0.9575(2) -0.00236(15) 0.64976(18) 0.0288(9) Uani 1 1 d . . .
C12 C 1.0524(2) 0.07249(16) 0.64977(19) 0.0336(9) Uani 1 1 d . . .
H12A H 1.0906 0.0421 0.6568 0.040 Uiso 1 1 calc R . .
H12B H 1.0792 0.1031 0.6818 0.040 Uiso 1 1 calc R . .
C13 C 1.0239(3) 0.09414(19) 0.5783(2) 0.0508(12) Uani 1 1 d . . .
H13A H 1.0682 0.1080 0.5706 0.076 Uiso 1 1 calc R . .
H13B H 0.9868 0.1247 0.5715 0.076 Uiso 1 1 calc R . .
H13C H 0.9983 0.0637 0.5465 0.076 Uiso 1 1 calc R . .
C14 C 0.9029(2) 0.20338(14) 0.76962(18) 0.0283(9) Uani 1 1 d . . .
H14A H 0.8553 0.2263 0.7572 0.034 Uiso 1 1 calc R . .
H14B H 0.9451 0.2278 0.7694 0.034 Uiso 1 1 calc R . .
C15 C 0.92583(19) 0.17796(14) 0.83791(18) 0.0240(8) Uani 1 1 d . . .
C16 C 0.9366(2) 0.11708(15) 0.91526(18) 0.0277(8) Uani 1 1 d . . .
C17 C 0.9329(2) 0.07029(16) 0.95175(19) 0.0381(10) Uani 1 1 d . . .
H17A H 0.9065 0.0372 0.9298 0.046 Uiso 1 1 calc R . .
C18 C 0.9694(3) 0.07400(18) 1.0215(2) 0.0507(12) Uani 1 1 d . . .
H18A H 0.9673 0.0430 1.0480 0.061 Uiso 1 1 calc R . .
C19 C 1.0093(3) 0.12267(19) 1.0538(2) 0.0509(12) Uani 1 1 d . . .
H19A H 1.0340 0.1236 1.1018 0.061 Uiso 1 1 calc R . .
C20 C 1.0138(2) 0.16920(17) 1.0179(2) 0.0404(10) Uani 1 1 d . . .
H20A H 1.0412 0.2020 1.0399 0.048 Uiso 1 1 calc R . .
C21 C 0.9760(2) 0.16541(15) 0.94811(19) 0.0308(9) Uani 1 1 d . . .
C22 C 0.9939(2) 0.26226(15) 0.9085(2) 0.0362(10) Uani 1 1 d . . .
H22A H 0.9958 0.2770 0.8668 0.043 Uiso 1 1 calc R . .
H22B H 1.0471 0.2644 0.9453 0.043 Uiso 1 1 calc R . .
C23 C 0.9395(3) 0.29805(17) 0.9266(2) 0.0575(13) Uani 1 1 d . . .
H23A H 0.9581 0.3369 0.9334 0.086 Uiso 1 1 calc R . .
H23B H 0.9383 0.2839 0.9683 0.086 Uiso 1 1 calc R . .
H23C H 0.8871 0.2966 0.8899 0.086 Uiso 1 1 calc R . .
C24 C 0.5646(2) 0.19276(14) 0.57874(19) 0.0314(9) Uani 1 1 d . . .
H24A H 0.5286 0.2075 0.5340 0.038 Uiso 1 1 calc R . .
H24B H 0.6001 0.2234 0.6042 0.038 Uiso 1 1 calc R . .
C25 C 0.5194(2) 0.17247(14) 0.61640(17) 0.0253(8) Uani 1 1 d . . .
C26 C 0.48843(19) 0.12531(14) 0.68625(17) 0.0247(8) Uani 1 1 d . . .
C27 C 0.4828(2) 0.08723(15) 0.73253(18) 0.0320(9) Uani 1 1 d . . .
H27A H 0.5153 0.0550 0.7464 0.038 Uiso 1 1 calc R . .
C28 C 0.4283(2) 0.09819(17) 0.7573(2) 0.0404(10) Uani 1 1 d . . .
H28A H 0.4238 0.0734 0.7896 0.048 Uiso 1 1 calc R . .
C29 C 0.3792(2) 0.14503(18) 0.7362(2) 0.0447(11) Uani 1 1 d . . .
H29A H 0.3424 0.1512 0.7545 0.054 Uiso 1 1 calc R . .
C30 C 0.3833(2) 0.18218(16) 0.6897(2) 0.0381(10) Uani 1 1 d . . .
H30A H 0.3498 0.2138 0.6750 0.046 Uiso 1 1 calc R . .
C31 C 0.4388(2) 0.17138(14) 0.66503(17) 0.0269(8) Uani 1 1 d . . .
C32 C 0.4228(2) 0.25254(14) 0.58429(19) 0.0326(9) Uani 1 1 d . . .
H32A H 0.3682 0.2541 0.5789 0.039 Uiso 1 1 calc R . .
H32B H 0.4219 0.2526 0.5386 0.039 Uiso 1 1 calc R . .
C33 C 0.4653(2) 0.30340(15) 0.6219(2) 0.0446(11) Uani 1 1 d . . .
H33A H 0.4394 0.3372 0.5970 0.067 Uiso 1 1 calc R . .
H33B H 0.5191 0.3024 0.6266 0.067 Uiso 1 1 calc R . .
H33C H 0.4654 0.3040 0.6669 0.067 Uiso 1 1 calc R . .
C34 C 0.5672(2) 0.11514(14) 0.50594(18) 0.0306(9) Uani 1 1 d . . .
H34A H 0.5781 0.1319 0.4693 0.037 Uiso 1 1 calc R . .
H34B H 0.5105 0.1172 0.4929 0.037 Uiso 1 1 calc R . .
C35 C 0.5936(2) 0.05574(15) 0.51678(18) 0.0271(8) Uani 1 1 d . . .
C36 C 0.62455(19) -0.02576(14) 0.56467(17) 0.0239(8) Uani 1 1 d . . .
C37 C 0.64167(19) -0.07152(14) 0.60780(18) 0.0278(8) Uani 1 1 d . . .
H37A H 0.6433 -0.0683 0.6518 0.033 Uiso 1 1 calc R . .
C38 C 0.6562(2) -0.12190(15) 0.58411(19) 0.0329(9) Uani 1 1 d . . .
H38A H 0.6673 -0.1541 0.6122 0.039 Uiso 1 1 calc R . .
C39 C 0.6549(2) -0.12652(16) 0.51956(19) 0.0369(10) Uani 1 1 d . . .
H39A H 0.6653 -0.1618 0.5048 0.044 Uiso 1 1 calc R . .
C40 C 0.6387(2) -0.08089(16) 0.47711(19) 0.0370(10) Uani 1 1 d . . .
H40A H 0.6384 -0.0838 0.4336 0.044 Uiso 1 1 calc R . .
C41 C 0.6230(2) -0.03072(14) 0.50057(17) 0.0257(8) Uani 1 1 d . . .
C42 C 0.6027(2) 0.03753(17) 0.40514(18) 0.0378(10) Uani 1 1 d . . .
H42A H 0.6315 0.0090 0.3917 0.045 Uiso 1 1 calc R . .
H42B H 0.6291 0.0740 0.4091 0.045 Uiso 1 1 calc R . .
C43 C 0.5210(2) 0.04155(18) 0.35173(19) 0.0444(11) Uani 1 1 d . . .
H43A H 0.5220 0.0518 0.3086 0.067 Uiso 1 1 calc R . .
H43B H 0.4927 0.0702 0.3645 0.067 Uiso 1 1 calc R . .
H43C H 0.4950 0.0053 0.3471 0.067 Uiso 1 1 calc R . .
C44 C 0.71695(19) 0.02361(14) 0.87638(17) 0.0237(8) Uani 1 1 d . . .
C45 C 0.7597(2) -0.00676(16) 0.93529(19) 0.0366(10) Uani 1 1 d . . .
H45A H 0.7928 -0.0363 0.9341 0.044 Uiso 1 1 calc R . .
C46 C 0.7545(2) 0.00541(17) 0.9949(2) 0.0427(11) Uani 1 1 d . . .
H46A H 0.7838 -0.0157 1.0345 0.051 Uiso 1 1 calc R . .
C47 C 0.7070(2) 0.04806(18) 0.9970(2) 0.0435(11) Uani 1 1 d . . .
H47A H 0.7036 0.0566 1.0382 0.052 Uiso 1 1 calc R . .
C48 C 0.6643(2) 0.07861(17) 0.9396(2) 0.0451(11) Uani 1 1 d . . .
H48A H 0.6311 0.1079 0.9412 0.054 Uiso 1 1 calc R . .
C49 C 0.6698(2) 0.06658(15) 0.88001(19) 0.0345(9) Uani 1 1 d . . .
H49A H 0.6408 0.0881 0.8408 0.041 Uiso 1 1 calc R . .
C50 C 0.7145(2) -0.06715(13) 0.78850(17) 0.0239(8) Uani 1 1 d . . .
C51 C 0.7731(2) -0.09928(15) 0.78334(18) 0.0309(9) Uani 1 1 d . . .
H51A H 0.8216 -0.0825 0.7908 0.037 Uiso 1 1 calc R . .
C52 C 0.7609(2) -0.15573(16) 0.76727(19) 0.0366(10) Uani 1 1 d . . .
H52A H 0.8006 -0.1774 0.7629 0.044 Uiso 1 1 calc R . .
C53 C 0.6913(3) -0.18050(16) 0.75761(18) 0.0382(10) Uani 1 1 d . . .
H53A H 0.6829 -0.2191 0.7461 0.046 Uiso 1 1 calc R . .
C54 C 0.6341(2) -0.14960(16) 0.76453(18) 0.0353(10) Uani 1 1 d . . .
H54A H 0.5865 -0.1670 0.7587 0.042 Uiso 1 1 calc R . .
C55 C 0.6455(2) -0.09326(14) 0.78000(18) 0.0291(9) Uani 1 1 d . . .
H55A H 0.6056 -0.0721 0.7849 0.035 Uiso 1 1 calc R . .
C56 C 0.7324(2) 0.42194(16) 0.82399(19) 0.0323(9) Uani 1 1 d . . .
B1 B 0.6898(2) 0.38328(18) 0.7555(2) 0.0298(10) Uani 1 1 d . . .
C57 C 0.7363(2) 0.48033(17) 0.8230(2) 0.0428(11) Uani 1 1 d . . .
H57A H 0.7119 0.4990 0.7808 0.051 Uiso 1 1 calc R . .
C58 C 0.7739(3) 0.51225(19) 0.8805(3) 0.0554(13) Uani 1 1 d . . .
H58A H 0.7750 0.5519 0.8771 0.066 Uiso 1 1 calc R . .
C59 C 0.8096(3) 0.4870(2) 0.9426(3) 0.0618(14) Uani 1 1 d . . .
H59A H 0.8351 0.5090 0.9822 0.074 Uiso 1 1 calc R . .
C60 C 0.8080(2) 0.4292(2) 0.9467(2) 0.0544(12) Uani 1 1 d . . .
H60A H 0.8329 0.4112 0.9893 0.065 Uiso 1 1 calc R . .
C61 C 0.7699(2) 0.39759(19) 0.8885(2) 0.0436(11) Uani 1 1 d . . .
H61A H 0.7692 0.3580 0.8924 0.052 Uiso 1 1 calc R . .
C62 C 0.6553(2) 0.32594(15) 0.77481(18) 0.0284(9) Uani 1 1 d . . .
C63 C 0.6711(2) 0.27148(16) 0.76114(19) 0.0363(10) Uani 1 1 d . . .
H63A H 0.7044 0.2666 0.7389 0.044 Uiso 1 1 calc R . .
C64 C 0.6409(2) 0.22381(16) 0.7781(2) 0.0436(11) Uani 1 1 d . . .
H64A H 0.6544 0.1877 0.7679 0.052 Uiso 1 1 calc R . .
C65 C 0.5918(2) 0.22850(18) 0.8095(2) 0.0467(11) Uani 1 1 d . . .
H65A H 0.5696 0.1961 0.8198 0.056 Uiso 1 1 calc R . .
C66 C 0.5754(2) 0.28126(17) 0.8258(2) 0.0421(10) Uani 1 1 d . . .
H66A H 0.5425 0.2855 0.8485 0.051 Uiso 1 1 calc R . .
C67 C 0.6068(2) 0.32837(16) 0.80902(19) 0.0345(9) Uani 1 1 d . . .
H67A H 0.5949 0.3641 0.8213 0.041 Uiso 1 1 calc R . .
C68 C 0.7534(2) 0.36557(15) 0.72573(18) 0.0304(9) Uani 1 1 d . . .
C69 C 0.8337(2) 0.37469(15) 0.7594(2) 0.0361(10) Uani 1 1 d . . .
H69A H 0.8541 0.3910 0.8032 0.043 Uiso 1 1 calc R . .
C70 C 0.8847(2) 0.36073(16) 0.7310(2) 0.0407(10) Uani 1 1 d . . .
H70A H 0.9388 0.3676 0.7557 0.049 Uiso 1 1 calc R . .
C71 C 0.8581(2) 0.33727(17) 0.6679(2) 0.0448(11) Uani 1 1 d . . .
H71A H 0.8932 0.3282 0.6486 0.054 Uiso 1 1 calc R . .
C72 C 0.7794(2) 0.32711(16) 0.6330(2) 0.0419(10) Uani 1 1 d . . .
H72A H 0.7599 0.3105 0.5894 0.050 Uiso 1 1 calc R . .
C73 C 0.7287(2) 0.34109(16) 0.6616(2) 0.0383(10) Uani 1 1 d . . .
H73A H 0.6748 0.3337 0.6366 0.046 Uiso 1 1 calc R . .
C74 C 0.6217(2) 0.42074(15) 0.69664(18) 0.0295(8) Uani 1 1 d . . .
C75 C 0.5435(2) 0.42378(15) 0.68556(18) 0.0304(9) Uani 1 1 d . . .
H75A H 0.5269 0.4015 0.7131 0.037 Uiso 1 1 calc R . .
C76 C 0.4895(2) 0.45709(15) 0.63715(19) 0.0356(10) Uani 1 1 d . . .
H76A H 0.4371 0.4572 0.6318 0.043 Uiso 1 1 calc R . .
C77 C 0.5110(2) 0.49060(16) 0.5960(2) 0.0392(10) Uani 1 1 d . . .
H77A H 0.4739 0.5137 0.5624 0.047 Uiso 1 1 calc R . .
C78 C 0.5874(2) 0.48968(16) 0.6049(2) 0.0386(10) Uani 1 1 d . . .
H78A H 0.6036 0.5125 0.5776 0.046 Uiso 1 1 calc R . .
C79 C 0.6400(2) 0.45572(16) 0.6533(2) 0.0371(10) Uani 1 1 d . . .
H79A H 0.6922 0.4558 0.6580 0.045 Uiso 1 1 calc R . .
B2 B 1.2144(2) 0.17325(16) 0.8824(2) 0.0234(9) Uani 1 1 d . . .
C80 C 1.21023(19) 0.20128(15) 0.94935(17) 0.0259(8) Uani 1 1 d . . .
C81 C 1.2116(2) 0.16892(18) 1.00315(19) 0.0415(10) Uani 1 1 d . . .
H81A H 1.2121 0.1293 0.9993 0.050 Uiso 1 1 calc R . .
C82 C 1.2121(3) 0.1913(2) 1.0611(2) 0.0591(14) Uani 1 1 d . . .
H82A H 1.2133 0.1673 1.0962 0.071 Uiso 1 1 calc R . .
C83 C 1.2110(2) 0.2477(3) 1.0687(2) 0.0603(15) Uani 1 1 d . . .
H83A H 1.2096 0.2632 1.1083 0.072 Uiso 1 1 calc R . .
C84 C 1.2119(2) 0.2825(2) 1.0183(2) 0.0507(12) Uani 1 1 d . . .
H84A H 1.2121 0.3221 1.0233 0.061 Uiso 1 1 calc R . .
C85 C 1.2126(2) 0.25876(15) 0.95985(18) 0.0316(9) Uani 1 1 d . . .
H85A H 1.2149 0.2829 0.9261 0.038 Uiso 1 1 calc R . .
C86 C 1.3076(2) 0.17444(14) 0.89985(17) 0.0255(8) Uani 1 1 d . . .
C87 C 1.3411(2) 0.21913(16) 0.88040(19) 0.0332(9) Uani 1 1 d . . .
H87A H 1.3078 0.2475 0.8524 0.040 Uiso 1 1 calc R . .
C88 C 1.4203(2) 0.22409(18) 0.9000(2) 0.0440(11) Uani 1 1 d . . .
H88A H 1.4404 0.2554 0.8855 0.053 Uiso 1 1 calc R . .
C89 C 1.4703(2) 0.18374(19) 0.9403(2) 0.0475(12) Uani 1 1 d . . .
H89A H 1.5247 0.1867 0.9533 0.057 Uiso 1 1 calc R . .
C90 C 1.4404(2) 0.13899(17) 0.9617(2) 0.0493(12) Uani 1 1 d . . .
H90A H 1.4744 0.1112 0.9901 0.059 Uiso 1 1 calc R . .
C91 C 1.3604(2) 0.13452(16) 0.9416(2) 0.0381(10) Uani 1 1 d . . .
H91A H 1.3409 0.1033 0.9567 0.046 Uiso 1 1 calc R . .
C92 C 1.1631(2) 0.20741(14) 0.81154(17) 0.0238(8) Uani 1 1 d . . .
C93 C 1.10738(19) 0.24829(14) 0.80327(18) 0.0276(8) Uani 1 1 d . . .
H93A H 1.1012 0.2606 0.8421 0.033 Uiso 1 1 calc R . .
C94 C 1.0607(2) 0.27197(16) 0.7417(2) 0.0361(10) Uani 1 1 d . . .
H94A H 1.0243 0.3003 0.7393 0.043 Uiso 1 1 calc R . .
C95 C 1.0666(2) 0.25475(17) 0.6842(2) 0.0422(11) Uani 1 1 d . . .
H95A H 1.0336 0.2701 0.6415 0.051 Uiso 1 1 calc R . .
C96 C 1.1212(2) 0.21464(17) 0.6893(2) 0.0401(11) Uani 1 1 d . . .
H96A H 1.1264 0.2024 0.6500 0.048 Uiso 1 1 calc R . .
C97 C 1.1688(2) 0.19215(15) 0.75197(18) 0.0306(9) Uani 1 1 d . . .
H97A H 1.2069 0.1652 0.7544 0.037 Uiso 1 1 calc R . .
C98 C 1.1759(2) 0.10998(14) 0.86701(17) 0.0256(8) Uani 1 1 d . . .
C99 C 1.2009(2) 0.06742(14) 0.83679(18) 0.0307(9) Uani 1 1 d . . .
H99A H 1.2465 0.0735 0.8298 0.037 Uiso 1 1 calc R . .
C100 C 1.1623(2) 0.01668(15) 0.81659(19) 0.0354(10) Uani 1 1 d . . .
H10B H 1.1812 -0.0108 0.7957 0.042 Uiso 1 1 calc R . .
C101 C 1.0968(2) 0.00615(15) 0.82677(19) 0.0361(10) Uani 1 1 d . . .
H10C H 1.0703 -0.0286 0.8132 0.043 Uiso 1 1 calc R . .
C102 C 1.0695(2) 0.04646(15) 0.85687(19) 0.0341(9) Uani 1 1 d . . .
H10D H 1.0246 0.0394 0.8646 0.041 Uiso 1 1 calc R . .
C103 C 1.1081(2) 0.09733(14) 0.87577(18) 0.0287(9) Uani 1 1 d . . .
H10E H 1.0879 0.1249 0.8955 0.034 Uiso 1 1 calc R . .
N11 N 0.8647(11) 0.2681(7) 1.0389(8) 0.099(4) Uani 0.453(10) 1 d PD A 1
C104 C 0.8289(14) 0.2377(9) 0.9973(12) 0.074(5) Uani 0.453(10) 1 d PD A 1
C105 C 0.784(2) 0.2006(10) 0.9401(14) 0.077(5) Uani 0.453(10) 1 d PD A 1
H10U H 0.7287 0.2052 0.9277 0.115 Uiso 0.453(10) 1 calc PR A 1
H10V H 0.7995 0.1616 0.9531 0.115 Uiso 0.453(10) 1 calc PR A 1
H10W H 0.7957 0.2104 0.9015 0.115 Uiso 0.453(10) 1 calc PR A 1
N11' N 0.8099(9) 0.2840(5) 1.0083(7) 0.099(4) Uani 0.547(10) 1 d PD A 5
C04' C 0.8000(11) 0.2412(6) 0.9830(11) 0.074(5) Uani 0.547(10) 1 d PD A 5
C05' C 0.7954(18) 0.1845(6) 0.9553(12) 0.077(5) Uani 0.547(10) 1 d PD A 5
H10X H 0.7409 0.1751 0.9270 0.115 Uiso 0.547(10) 1 calc PR A 5
H10Y H 0.8170 0.1575 0.9925 0.115 Uiso 0.547(10) 1 calc PR A 5
H10Z H 0.8252 0.1830 0.9280 0.115 Uiso 0.547(10) 1 calc PR A 5
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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 O2 105.55(9) . . ?
O1 Fe1 N3 103.57(10) . . ?
O2 Fe1 N3 111.23(10) . . ?
O1 Fe1 N5 123.65(10) . . ?
O2 Fe1 N5 94.27(10) . . ?
N3 Fe1 N5 117.42(11) . . ?
O1 Fe1 N1 79.99(9) . . ?
O2 Fe1 N1 169.40(10) . . ?
N3 Fe1 N1 75.50(10) . . ?
N5 Fe1 N1 75.20(10) . . ?
O1 Fe2 O3 99.44(9) . . ?
O1 Fe2 N7 125.83(10) . . ?
O3 Fe2 N7 99.38(10) . . ?
O1 Fe2 N9 107.96(10) . . ?
O3 Fe2 N9 110.45(10) . . ?
N7 Fe2 N9 111.90(11) . . ?
O1 Fe2 N2 78.90(9) . . ?
O3 Fe2 N2 172.57(10) . . ?
N7 Fe2 N2 76.15(10) . . ?
N9 Fe2 N2 76.87(10) . . ?
O3 P1 O2 115.59(13) . . ?
O3 P1 C44 107.69(15) . . ?
O2 P1 C44 111.03(15) . . ?
O3 P1 C50 108.69(15) . . ?
O2 P1 C50 107.13(15) . . ?
C44 P1 C50 106.30(15) . . ?
C1 O1 Fe2 117.42(19) . . ?
C1 O1 Fe1 117.51(19) . . ?
Fe2 O1 Fe1 124.76(11) . . ?
P1 O2 Fe1 132.01(14) . . ?
P1 O3 Fe2 138.88(15) . . ?
C14 N1 C4 111.9(3) . . ?
C14 N1 C2 112.9(3) . . ?
C4 N1 C2 111.1(3) . . ?
C14 N1 Fe1 109.2(2) . . ?
C4 N1 Fe1 107.26(19) . . ?
C2 N1 Fe1 104.10(19) . . ?
C3 N2 C34 110.7(3) . . ?
C3 N2 C24 113.9(3) . . ?
C34 N2 C24 112.3(3) . . ?
C3 N2 Fe2 103.97(19) . . ?
C34 N2 Fe2 107.21(19) . . ?
C24 N2 Fe2 108.1(2) . . ?
C5 N3 C6 105.5(3) . . ?
C5 N3 Fe1 116.1(2) . . ?
C6 N3 Fe1 138.4(2) . . ?
C5 N4 C11 106.6(3) . . ?
C5 N4 C12 127.7(3) . . ?
C11 N4 C12 125.6(3) . . ?
C15 N5 C16 106.1(3) . . ?
C15 N5 Fe1 115.9(2) . . ?
C16 N5 Fe1 138.0(2) . . ?
C15 N6 C21 106.7(3) . . ?
C15 N6 C22 127.2(3) . . ?
C21 N6 C22 125.8(3) . . ?
C25 N7 C26 105.1(3) . . ?
C25 N7 Fe2 117.6(2) . . ?
C26 N7 Fe2 137.0(2) . . ?
C25 N8 C31 106.6(3) . . ?
C25 N8 C32 127.8(3) . . ?
C31 N8 C32 125.5(3) . . ?
C35 N9 C36 105.6(3) . . ?
C35 N9 Fe2 115.2(2) . . ?
C36 N9 Fe2 134.2(2) . . ?
C35 N10 C41 106.8(3) . . ?
C35 N10 C42 128.3(3) . . ?
C41 N10 C42 124.8(3) . . ?
O1 C1 C2 111.6(3) . . ?
O1 C1 C3 109.5(3) . . ?
C2 C1 C3 108.3(3) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C3 C1 H1A 109.1 . . ?
N1 C2 C1 110.9(3) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C1 111.5(3) . . ?
N2 C3 H3A 109.3 . . ?
C1 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C1 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C5 107.9(3) . . ?
N1 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N3 C5 N4 112.7(3) . . ?
N3 C5 C4 121.1(3) . . ?
N4 C5 C4 126.2(3) . . ?
C7 C6 N3 130.0(3) . . ?
C7 C6 C11 121.0(3) . . ?
N3 C6 C11 108.9(3) . . ?
C8 C7 C6 117.1(4) . . ?
C8 C7 H7A 121.5 . . ?
C6 C7 H7A 121.5 . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 116.2(4) . . ?
C9 C10 H10A 121.9 . . ?
C11 C10 H10A 121.9 . . ?
N4 C11 C10 131.8(3) . . ?
N4 C11 C6 106.3(3) . . ?
C10 C11 C6 121.9(3) . . ?
N4 C12 C13 111.7(3) . . ?
N4 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 107.2(3) . . ?
N1 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
N1 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N5 C15 N6 112.4(3) . . ?
N5 C15 C14 122.0(3) . . ?
N6 C15 C14 125.6(3) . . ?
C17 C16 N5 130.6(3) . . ?
C17 C16 C21 120.9(3) . . ?
N5 C16 C21 108.5(3) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 H17A 121.4 . . ?
C16 C17 H17A 121.4 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C21 116.4(4) . . ?
C19 C20 H20A 121.8 . . ?
C21 C20 H20A 121.8 . . ?
N6 C21 C20 131.3(3) . . ?
N6 C21 C16 106.4(3) . . ?
C20 C21 C16 122.3(4) . . ?
N6 C22 C23 111.4(3) . . ?
N6 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N6 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 109.0(3) . . ?
N2 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
N2 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N7 C25 N8 113.3(3) . . ?
N7 C25 C24 122.4(3) . . ?
N8 C25 C24 124.1(3) . . ?
C31 C26 C27 120.5(3) . . ?
C31 C26 N7 108.8(3) . . ?
C27 C26 N7 130.7(3) . . ?
C28 C27 C26 117.3(3) . . ?
C28 C27 H27A 121.3 . . ?
C26 C27 H27A 121.3 . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 116.9(4) . . ?
C29 C30 H30A 121.5 . . ?
C31 C30 H30A 121.5 . . ?
C30 C31 C26 122.1(3) . . ?
C30 C31 N8 131.8(3) . . ?
C26 C31 N8 106.1(3) . . ?
N8 C32 C33 112.3(3) . . ?
N8 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
N8 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C35 107.8(3) . . ?
N2 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
N2 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
N9 C35 N10 112.7(3) . . ?
N9 C35 C34 121.1(3) . . ?
N10 C35 C34 126.2(3) . . ?
C37 C36 C41 121.0(3) . . ?
C37 C36 N9 130.2(3) . . ?
C41 C36 N9 108.8(3) . . ?
C38 C37 C36 117.2(3) . . ?
C38 C37 H37A 121.4 . . ?
C36 C37 H37A 121.4 . . ?
C37 C38 C39 121.5(3) . . ?
C37 C38 H38A 119.3 . . ?
C39 C38 H38A 119.3 . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C41 117.2(4) . . ?
C39 C40 H40A 121.4 . . ?
C41 C40 H40A 121.4 . . ?
C40 C41 N10 132.0(3) . . ?
C40 C41 C36 121.9(3) . . ?
N10 C41 C36 106.1(3) . . ?
N10 C42 C43 111.5(3) . . ?
N10 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
N10 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 118.0(3) . . ?
C49 C44 P1 121.1(3) . . ?
C45 C44 P1 120.9(3) . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47A 119.8 . . ?
C48 C47 H47A 119.8 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C44 121.0(4) . . ?
C48 C49 H49A 119.5 . . ?
C44 C49 H49A 119.5 . . ?
C55 C50 C51 118.7(3) . . ?
C55 C50 P1 120.2(3) . . ?
C51 C50 P1 120.9(3) . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C54 C55 C50 120.7(3) . . ?
C54 C55 H55A 119.6 . . ?
C50 C55 H55A 119.6 . . ?
C57 C56 C61 114.8(4) . . ?
C57 C56 B1 123.6(4) . . ?
C61 C56 B1 121.6(3) . . ?
C62 B1 C68 108.8(3) . . ?
C62 B1 C74 112.7(3) . . ?
C68 B1 C74 107.1(3) . . ?
C62 B1 C56 109.2(3) . . ?
C68 B1 C56 109.9(3) . . ?
C74 B1 C56 109.1(3) . . ?
C58 C57 C56 123.1(4) . . ?
C58 C57 H57A 118.4 . . ?
C56 C57 H57A 118.4 . . ?
C59 C58 C57 120.4(4) . . ?
C59 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?
C58 C59 C60 119.1(4) . . ?
C58 C59 H59A 120.4 . . ?
C60 C59 H59A 120.4 . . ?
C59 C60 C61 119.9(5) . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C60 C61 C56 122.6(4) . . ?
C60 C61 H61A 118.7 . . ?
C56 C61 H61A 118.7 . . ?
C63 C62 C67 113.5(3) . . ?
C63 C62 B1 125.2(3) . . ?
C67 C62 B1 121.3(3) . . ?
C64 C63 C62 123.8(4) . . ?
C64 C63 H63A 118.1 . . ?
C62 C63 H63A 118.1 . . ?
C65 C64 C63 120.5(4) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C64 C65 C66 118.5(4) . . ?
C64 C65 H65A 120.8 . . ?
C66 C65 H65A 120.8 . . ?
C65 C66 C67 120.2(4) . . ?
C65 C66 H66A 119.9 . . ?
C67 C66 H66A 119.9 . . ?
C66 C67 C62 123.6(4) . . ?
C66 C67 H67A 118.2 . . ?
C62 C67 H67A 118.2 . . ?
C69 C68 C73 114.9(3) . . ?
C69 C68 B1 124.5(3) . . ?
C73 C68 B1 120.5(3) . . ?
C70 C69 C68 122.3(4) . . ?
C70 C69 H69A 118.9 . . ?
C68 C69 H69A 118.9 . . ?
C71 C70 C69 121.0(4) . . ?
C71 C70 H70A 119.5 . . ?
C69 C70 H70A 119.5 . . ?
C70 C71 C72 118.7(4) . . ?
C70 C71 H71A 120.6 . . ?
C72 C71 H71A 120.6 . . ?
C71 C72 C73 120.0(4) . . ?
C71 C72 H72A 120.0 . . ?
C73 C72 H72A 120.0 . . ?
C72 C73 C68 123.0(4) . . ?
C72 C73 H73A 118.5 . . ?
C68 C73 H73A 118.5 . . ?
C75 C74 C79 113.3(3) . . ?
C75 C74 B1 125.9(3) . . ?
C79 C74 B1 120.7(3) . . ?
C76 C75 C74 123.7(3) . . ?
C76 C75 H75A 118.1 . . ?
C74 C75 H75A 118.1 . . ?
C75 C76 C77 120.3(4) . . ?
C75 C76 H76A 119.8 . . ?
C77 C76 H76A 119.8 . . ?
C78 C77 C76 118.5(4) . . ?
C78 C77 H77A 120.7 . . ?
C76 C77 H77A 120.7 . . ?
C79 C78 C77 119.9(4) . . ?
C79 C78 H78A 120.1 . . ?
C77 C78 H78A 120.1 . . ?
C78 C79 C74 124.2(4) . . ?
C78 C79 H79A 117.9 . . ?
C74 C79 H79A 117.9 . . ?
C80 B2 C86 103.7(3) . . ?
C80 B2 C98 111.8(3) . . ?
C86 B2 C98 113.8(3) . . ?
C80 B2 C92 113.7(3) . . ?
C86 B2 C92 111.1(3) . . ?
C98 B2 C92 103.0(3) . . ?
C85 C80 C81 114.8(3) . . ?
C85 C80 B2 122.7(3) . . ?
C81 C80 B2 122.2(3) . . ?
C82 C81 C80 123.4(4) . . ?
C82 C81 H81A 118.3 . . ?
C80 C81 H81A 118.3 . . ?
C83 C82 C81 120.4(5) . . ?
C83 C82 H82A 119.8 . . ?
C81 C82 H82A 119.8 . . ?
C82 C83 C84 119.5(4) . . ?
C82 C83 H83A 120.3 . . ?
C84 C83 H83A 120.3 . . ?
C83 C84 C85 119.2(4) . . ?
C83 C84 H84A 120.4 . . ?
C85 C84 H84A 120.4 . . ?
C80 C85 C84 122.6(4) . . ?
C80 C85 H85A 118.7 . . ?
C84 C85 H85A 118.7 . . ?
C87 C86 C91 115.2(3) . . ?
C87 C86 B2 121.6(3) . . ?
C91 C86 B2 122.8(3) . . ?
C88 C87 C86 123.0(4) . . ?
C88 C87 H87A 118.5 . . ?
C86 C87 H87A 118.5 . . ?
C89 C88 C87 120.2(4) . . ?
C89 C88 H88A 119.9 . . ?
C87 C88 H88A 119.9 . . ?
C88 C89 C90 119.2(4) . . ?
C88 C89 H89A 120.4 . . ?
C90 C89 H89A 120.4 . . ?
C89 C90 C91 120.0(4) . . ?
C89 C90 H90A 120.0 . . ?
C91 C90 H90A 120.0 . . ?
C90 C91 C86 122.4(4) . . ?
C90 C91 H91A 118.8 . . ?
C86 C91 H91A 118.8 . . ?
C93 C92 C97 114.4(3) . . ?
C93 C92 B2 125.6(3) . . ?
C97 C92 B2 119.7(3) . . ?
C94 C93 C92 123.6(3) . . ?
C94 C93 H93A 118.2 . . ?
C92 C93 H93A 118.2 . . ?
C95 C94 C93 120.2(4) . . ?
C95 C94 H94A 119.9 . . ?
C93 C94 H94A 119.9 . . ?
C94 C95 C96 118.8(4) . . ?
C94 C95 H95A 120.6 . . ?
C96 C95 H95A 120.6 . . ?
C95 C96 C97 120.2(4) . . ?
C95 C96 H96A 119.9 . . ?
C97 C96 H96A 119.9 . . ?
C96 C97 C92 122.8(4) . . ?
C96 C97 H97A 118.6 . . ?
C92 C97 H97A 118.6 . . ?
C99 C98 C103 114.7(3) . . ?
C99 C98 B2 123.6(3) . . ?
C103 C98 B2 121.3(3) . . ?
C100 C99 C98 123.1(4) . . ?
C100 C99 H99A 118.5 . . ?
C98 C99 H99A 118.5 . . ?
C101 C100 C99 120.0(4) . . ?
C101 C100 H10B 120.0 . . ?
C99 C100 H10B 120.0 . . ?
C100 C101 C102 119.6(3) . . ?
C100 C101 H10C 120.2 . . ?
C102 C101 H10C 120.2 . . ?
C101 C102 C103 119.7(4) . . ?
C101 C102 H10D 120.2 . . ?
C103 C102 H10D 120.2 . . ?
C102 C103 C98 122.9(3) . . ?
C102 C103 H10E 118.5 . . ?
C98 C103 H10E 118.5 . . ?
N11 C104 C105 176(3) . . ?
C104 C105 H10U 109.5 . . ?
C104 C105 H10V 109.5 . . ?
H10U C105 H10V 109.5 . . ?
C104 C105 H10W 109.5 . . ?
H10U C105 H10W 109.5 . . ?
H10V C105 H10W 109.5 . . ?
N11' C04' C05' 174.0(15) . . ?
C04' C05' H10X 109.5 . . ?
C04' C05' H10Y 109.5 . . ?
H10X C05' H10Y 109.5 . . ?
C04' C05' H10Z 109.5 . . ?
H10X C05' H10Z 109.5 . . ?
H10Y C05' H10Z 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 2.004(2) . ?
Fe1 O2 2.008(2) . ?
Fe1 N3 2.086(3) . ?
Fe1 N5 2.115(3) . ?
Fe1 N1 2.294(3) . ?
Fe2 O1 1.992(2) . ?
Fe2 O3 2.021(2) . ?
Fe2 N7 2.075(3) . ?
Fe2 N9 2.098(3) . ?
Fe2 N2 2.352(3) . ?
P1 O3 1.512(2) . ?
P1 O2 1.514(2) . ?
P1 C44 1.795(4) . ?
P1 C50 1.803(3) . ?
O1 C1 1.417(4) . ?
N1 C14 1.471(4) . ?
N1 C4 1.477(4) . ?
N1 C2 1.478(4) . ?
N2 C3 1.468(4) . ?
N2 C34 1.477(4) . ?
N2 C24 1.477(4) . ?
N3 C5 1.327(4) . ?
N3 C6 1.392(4) . ?
N4 C5 1.357(4) . ?
N4 C11 1.385(4) . ?
N4 C12 1.463(4) . ?
N5 C15 1.324(4) . ?
N5 C16 1.392(4) . ?
N6 C15 1.359(4) . ?
N6 C21 1.386(5) . ?
N6 C22 1.466(4) . ?
N7 C25 1.325(4) . ?
N7 C26 1.401(4) . ?
N8 C25 1.346(4) . ?
N8 C31 1.393(4) . ?
N8 C32 1.473(4) . ?
N9 C35 1.322(4) . ?
N9 C36 1.399(4) . ?
N10 C35 1.355(4) . ?
N10 C41 1.390(4) . ?
N10 C42 1.479(4) . ?
C1 C2 1.526(4) . ?
C1 C3 1.527(5) . ?
C1 H1A 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.491(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.388(5) . ?
C6 C11 1.396(5) . ?
C7 C8 1.373(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9500 . ?
C12 C13 1.510(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.494(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.390(5) . ?
C16 C21 1.396(5) . ?
C17 C18 1.383(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.403(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20A 0.9500 . ?
C22 C23 1.513(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.494(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C31 1.393(5) . ?
C26 C27 1.395(5) . ?
C27 C28 1.377(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.401(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.374(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30A 0.9500 . ?
C32 C33 1.496(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.488(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 C37 1.388(5) . ?
C36 C41 1.391(5) . ?
C37 C38 1.381(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.402(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.377(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40A 0.9500 . ?
C42 C43 1.497(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.383(5) . ?
C44 C45 1.398(5) . ?
C45 C46 1.375(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.371(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.378(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.378(5) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C55 1.388(5) . ?
C50 C51 1.393(5) . ?
C51 C52 1.386(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.377(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.370(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.380(5) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C57 1.396(5) . ?
C56 C61 1.407(5) . ?
C56 B1 1.648(6) . ?
B1 C62 1.645(5) . ?
B1 C68 1.647(5) . ?
B1 C74 1.648(6) . ?
C57 C58 1.382(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.372(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.382(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.391(6) . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9500 . ?
C62 C63 1.393(5) . ?
C62 C67 1.408(5) . ?
C63 C64 1.392(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.373(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.378(6) . ?
C65 H65A 0.9500 . ?
C66 C67 1.391(5) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 C69 1.400(5) . ?
C68 C73 1.402(5) . ?
C69 C70 1.389(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.370(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.381(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.388(5) . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9500 . ?
C74 C75 1.398(5) . ?
C74 C79 1.409(5) . ?
C75 C76 1.373(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.385(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.376(5) . ?
C77 H77A 0.9500 . ?
C78 C79 1.371(5) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
B2 C80 1.639(5) . ?
B2 C86 1.641(5) . ?
B2 C98 1.648(5) . ?
B2 C92 1.653(5) . ?
C80 C85 1.388(5) . ?
C80 C81 1.396(5) . ?
C81 C82 1.368(6) . ?
C81 H81A 0.9500 . ?
C82 C83 1.356(7) . ?
C82 H82A 0.9500 . ?
C83 C84 1.384(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.401(5) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
C86 C87 1.395(5) . ?
C86 C91 1.404(5) . ?
C87 C88 1.382(5) . ?
C87 H87A 0.9500 . ?
C88 C89 1.377(6) . ?
C88 H88A 0.9500 . ?
C89 C90 1.378(6) . ?
C89 H89A 0.9500 . ?
C90 C91 1.393(5) . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C92 C93 1.392(5) . ?
C92 C97 1.397(5) . ?
C93 C94 1.380(5) . ?
C93 H93A 0.9500 . ?
C94 C95 1.370(5) . ?
C94 H94A 0.9500 . ?
C95 C96 1.379(6) . ?
C95 H95A 0.9500 . ?
C96 C97 1.389(5) . ?
C96 H96A 0.9500 . ?
C97 H97A 0.9500 . ?
C98 C99 1.397(5) . ?
C98 C103 1.409(5) . ?
C99 C100 1.387(5) . ?
C99 H99A 0.9500 . ?
C100 C101 1.372(5) . ?
C100 H10B 0.9500 . ?
C101 C102 1.381(5) . ?
C101 H10C 0.9500 . ?
C102 C103 1.386(5) . ?
C102 H10D 0.9500 . ?
C103 H10E 0.9500 . ?
N11 C104 1.1362(10) . ?
C104 C105 1.4702(10) . ?
C105 H10U 0.9800 . ?
C105 H10V 0.9800 . ?
C105 H10W 0.9800 . ?
N11' C04' 1.1365(10) . ?
C04' C05' 1.4705(10) . ?
C05' H10X 0.9800 . ?
C05' H10Y 0.9800 . ?
C05' H10Z 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
O3 Fe2 O1 C1 -156.9(2) . . . . ?
N7 Fe2 O1 C1 -47.9(3) . . . . ?
N9 Fe2 O1 C1 87.9(2) . . . . ?
N2 Fe2 O1 C1 15.8(2) . . . . ?
O3 Fe2 O1 Fe1 16.58(15) . . . . ?
N7 Fe2 O1 Fe1 125.48(14) . . . . ?
N9 Fe2 O1 Fe1 -98.65(15) . . . . ?
N2 Fe2 O1 Fe1 -170.78(15) . . . . ?
O2 Fe1 O1 C1 166.7(2) . . . . ?
N3 Fe1 O1 C1 -76.3(2) . . . . ?
N5 Fe1 O1 C1 60.6(2) . . . . ?
N1 Fe1 O1 C1 -4.0(2) . . . . ?
O2 Fe1 O1 Fe2 -6.69(16) . . . . ?
N3 Fe1 O1 Fe2 110.30(15) . . . . ?
N5 Fe1 O1 Fe2 -112.83(15) . . . . ?
N1 Fe1 O1 Fe2 -177.41(15) . . . . ?
O3 P1 O2 Fe1 10.2(2) . . . . ?
C44 P1 O2 Fe1 -112.8(2) . . . . ?
C50 P1 O2 Fe1 131.54(19) . . . . ?
O1 Fe1 O2 P1 -10.4(2) . . . . ?
N3 Fe1 O2 P1 -122.10(19) . . . . ?
N5 Fe1 O2 P1 116.3(2) . . . . ?
N1 Fe1 O2 P1 109.9(5) . . . . ?
O2 P1 O3 Fe2 10.0(3) . . . . ?
C44 P1 O3 Fe2 134.8(2) . . . . ?
C50 P1 O3 Fe2 -110.5(2) . . . . ?
O1 Fe2 O3 P1 -22.0(2) . . . . ?
N7 Fe2 O3 P1 -151.0(2) . . . . ?
N9 Fe2 O3 P1 91.3(2) . . . . ?
N2 Fe2 O3 P1 -98.5(8) . . . . ?
O1 Fe1 N1 C14 101.5(2) . . . . ?
O2 Fe1 N1 C14 -20.9(6) . . . . ?
N3 Fe1 N1 C14 -151.5(2) . . . . ?
N5 Fe1 N1 C14 -27.5(2) . . . . ?
O1 Fe1 N1 C4 -137.1(2) . . . . ?
O2 Fe1 N1 C4 100.5(5) . . . . ?
N3 Fe1 N1 C4 -30.1(2) . . . . ?
N5 Fe1 N1 C4 94.0(2) . . . . ?
O1 Fe1 N1 C2 -19.3(2) . . . . ?
O2 Fe1 N1 C2 -141.7(5) . . . . ?
N3 Fe1 N1 C2 87.6(2) . . . . ?
N5 Fe1 N1 C2 -148.3(2) . . . . ?
O1 Fe2 N2 C3 11.2(2) . . . . ?
O3 Fe2 N2 C3 89.0(8) . . . . ?
N7 Fe2 N2 C3 142.7(2) . . . . ?
N9 Fe2 N2 C3 -100.4(2) . . . . ?
O1 Fe2 N2 C34 128.4(2) . . . . ?
O3 Fe2 N2 C34 -153.8(7) . . . . ?
N7 Fe2 N2 C34 -100.1(2) . . . . ?
N9 Fe2 N2 C34 16.8(2) . . . . ?
O1 Fe2 N2 C24 -110.2(2) . . . . ?
O3 Fe2 N2 C24 -32.4(8) . . . . ?
N7 Fe2 N2 C24 21.3(2) . . . . ?
N9 Fe2 N2 C24 138.1(2) . . . . ?
O1 Fe1 N3 C5 95.5(2) . . . . ?
O2 Fe1 N3 C5 -151.6(2) . . . . ?
N5 Fe1 N3 C5 -44.6(3) . . . . ?
N1 Fe1 N3 C5 19.8(2) . . . . ?
O1 Fe1 N3 C6 -88.1(4) . . . . ?
O2 Fe1 N3 C6 24.8(4) . . . . ?
N5 Fe1 N3 C6 131.7(3) . . . . ?
N1 Fe1 N3 C6 -163.8(4) . . . . ?
O1 Fe1 N5 C15 -51.2(3) . . . . ?
O2 Fe1 N5 C15 -163.0(2) . . . . ?
N3 Fe1 N5 C15 80.4(3) . . . . ?
N1 Fe1 N5 C15 15.8(2) . . . . ?
O1 Fe1 N5 C16 126.3(3) . . . . ?
O2 Fe1 N5 C16 14.4(3) . . . . ?
N3 Fe1 N5 C16 -102.2(3) . . . . ?
N1 Fe1 N5 C16 -166.8(4) . . . . ?
O1 Fe2 N7 C25 53.8(3) . . . . ?
O3 Fe2 N7 C25 162.7(2) . . . . ?
N9 Fe2 N7 C25 -80.7(3) . . . . ?
N2 Fe2 N7 C25 -11.3(2) . . . . ?
O1 Fe2 N7 C26 -119.2(3) . . . . ?
O3 Fe2 N7 C26 -10.3(3) . . . . ?
N9 Fe2 N7 C26 106.3(3) . . . . ?
N2 Fe2 N7 C26 175.7(3) . . . . ?
O1 Fe2 N9 C35 -70.3(3) . . . . ?
O3 Fe2 N9 C35 -178.0(2) . . . . ?
N7 Fe2 N9 C35 72.3(3) . . . . ?
N2 Fe2 N9 C35 3.3(2) . . . . ?
O1 Fe2 N9 C36 80.6(3) . . . . ?
O3 Fe2 N9 C36 -27.1(3) . . . . ?
N7 Fe2 N9 C36 -136.9(3) . . . . ?
N2 Fe2 N9 C36 154.1(3) . . . . ?
Fe2 O1 C1 C2 -159.3(2) . . . . ?
Fe1 O1 C1 C2 26.7(3) . . . . ?
Fe2 O1 C1 C3 -39.5(3) . . . . ?
Fe1 O1 C1 C3 146.6(2) . . . . ?
C14 N1 C2 C1 -80.4(3) . . . . ?
C4 N1 C2 C1 153.0(3) . . . . ?
Fe1 N1 C2 C1 37.9(3) . . . . ?
O1 C1 C2 N1 -44.5(4) . . . . ?
C3 C1 C2 N1 -165.1(3) . . . . ?
C34 N2 C3 C1 -148.8(3) . . . . ?
C24 N2 C3 C1 83.5(3) . . . . ?
Fe2 N2 C3 C1 -33.9(3) . . . . ?
O1 C1 C3 N2 49.2(4) . . . . ?
C2 C1 C3 N2 171.0(3) . . . . ?
C14 N1 C4 C5 154.4(3) . . . . ?
C2 N1 C4 C5 -78.5(3) . . . . ?
Fe1 N1 C4 C5 34.6(3) . . . . ?
C6 N3 C5 N4 -1.0(4) . . . . ?
Fe1 N3 C5 N4 176.5(2) . . . . ?
C6 N3 C5 C4 176.8(3) . . . . ?
Fe1 N3 C5 C4 -5.7(4) . . . . ?
C11 N4 C5 N3 0.5(4) . . . . ?
C12 N4 C5 N3 -177.3(3) . . . . ?
C11 N4 C5 C4 -177.2(3) . . . . ?
C12 N4 C5 C4 5.1(6) . . . . ?
N1 C4 C5 N3 -21.8(4) . . . . ?
N1 C4 C5 N4 155.7(3) . . . . ?
C5 N3 C6 C7 -176.6(4) . . . . ?
Fe1 N3 C6 C7 6.8(6) . . . . ?
C5 N3 C6 C11 1.2(4) . . . . ?
Fe1 N3 C6 C11 -175.4(3) . . . . ?
N3 C6 C7 C8 178.3(4) . . . . ?
C11 C6 C7 C8 0.8(6) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C5 N4 C11 C10 177.6(4) . . . . ?
C12 N4 C11 C10 -4.6(6) . . . . ?
C5 N4 C11 C6 0.3(4) . . . . ?
C12 N4 C11 C6 178.1(3) . . . . ?
C9 C10 C11 N4 -176.8(4) . . . . ?
C9 C10 C11 C6 0.2(6) . . . . ?
C7 C6 C11 N4 177.1(3) . . . . ?
N3 C6 C11 N4 -0.9(4) . . . . ?
C7 C6 C11 C10 -0.6(6) . . . . ?
N3 C6 C11 C10 -178.6(3) . . . . ?
C5 N4 C12 C13 -97.7(4) . . . . ?
C11 N4 C12 C13 85.0(4) . . . . ?
C4 N1 C14 C15 -85.5(3) . . . . ?
C2 N1 C14 C15 148.4(3) . . . . ?
Fe1 N1 C14 C15 33.1(3) . . . . ?
C16 N5 C15 N6 1.0(4) . . . . ?
Fe1 N5 C15 N6 179.3(2) . . . . ?
C16 N5 C15 C14 -179.5(3) . . . . ?
Fe1 N5 C15 C14 -1.3(4) . . . . ?
C21 N6 C15 N5 -0.7(4) . . . . ?
C22 N6 C15 N5 -174.1(3) . . . . ?
C21 N6 C15 C14 179.9(3) . . . . ?
C22 N6 C15 C14 6.4(5) . . . . ?
N1 C14 C15 N5 -23.1(4) . . . . ?
N1 C14 C15 N6 156.3(3) . . . . ?
C15 N5 C16 C17 179.5(4) . . . . ?
Fe1 N5 C16 C17 1.8(6) . . . . ?
C15 N5 C16 C21 -1.0(4) . . . . ?
Fe1 N5 C16 C21 -178.6(3) . . . . ?
N5 C16 C17 C18 179.9(4) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C15 N6 C21 C20 179.6(4) . . . . ?
C22 N6 C21 C20 -6.8(6) . . . . ?
C15 N6 C21 C16 0.0(4) . . . . ?
C22 N6 C21 C16 173.6(3) . . . . ?
C19 C20 C21 N6 179.4(4) . . . . ?
C19 C20 C21 C16 -1.0(6) . . . . ?
C17 C16 C21 N6 -179.8(3) . . . . ?
N5 C16 C21 N6 0.6(4) . . . . ?
C17 C16 C21 C20 0.5(6) . . . . ?
N5 C16 C21 C20 -179.0(3) . . . . ?
C15 N6 C22 C23 97.2(4) . . . . ?
C21 N6 C22 C23 -75.1(5) . . . . ?
C3 N2 C24 C25 -141.7(3) . . . . ?
C34 N2 C24 C25 91.4(3) . . . . ?
Fe2 N2 C24 C25 -26.7(3) . . . . ?
C26 N7 C25 N8 -2.2(4) . . . . ?
Fe2 N7 C25 N8 -177.2(2) . . . . ?
C26 N7 C25 C24 173.8(3) . . . . ?
Fe2 N7 C25 C24 -1.3(4) . . . . ?
C31 N8 C25 N7 2.7(4) . . . . ?
C32 N8 C25 N7 179.3(3) . . . . ?
C31 N8 C25 C24 -173.2(3) . . . . ?
C32 N8 C25 C24 3.5(5) . . . . ?
N2 C24 C25 N7 20.9(5) . . . . ?
N2 C24 C25 N8 -163.6(3) . . . . ?
C25 N7 C26 C31 0.8(4) . . . . ?
Fe2 N7 C26 C31 174.3(2) . . . . ?
C25 N7 C26 C27 -179.0(4) . . . . ?
Fe2 N7 C26 C27 -5.4(6) . . . . ?
C31 C26 C27 C28 -1.9(5) . . . . ?
N7 C26 C27 C28 177.8(4) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C29 C30 C31 C26 -0.2(6) . . . . ?
C29 C30 C31 N8 -179.0(4) . . . . ?
C27 C26 C31 C30 1.5(5) . . . . ?
N7 C26 C31 C30 -178.3(3) . . . . ?
C27 C26 C31 N8 -179.4(3) . . . . ?
N7 C26 C31 N8 0.8(4) . . . . ?
C25 N8 C31 C30 176.9(4) . . . . ?
C32 N8 C31 C30 0.2(6) . . . . ?
C25 N8 C31 C26 -2.1(4) . . . . ?
C32 N8 C31 C26 -178.8(3) . . . . ?
C25 N8 C32 C33 -83.6(4) . . . . ?
C31 N8 C32 C33 92.4(4) . . . . ?
C3 N2 C34 C35 81.4(3) . . . . ?
C24 N2 C34 C35 -150.0(3) . . . . ?
Fe2 N2 C34 C35 -31.4(3) . . . . ?
C36 N9 C35 N10 -1.9(4) . . . . ?
Fe2 N9 C35 N10 156.9(2) . . . . ?
C36 N9 C35 C34 175.9(3) . . . . ?
Fe2 N9 C35 C34 -25.3(4) . . . . ?
C41 N10 C35 N9 2.3(4) . . . . ?
C42 N10 C35 N9 -173.9(3) . . . . ?
C41 N10 C35 C34 -175.4(3) . . . . ?
C42 N10 C35 C34 8.5(6) . . . . ?
N2 C34 C35 N9 40.0(4) . . . . ?
N2 C34 C35 N10 -142.5(3) . . . . ?
C35 N9 C36 C37 -178.7(4) . . . . ?
Fe2 N9 C36 C37 28.5(5) . . . . ?
C35 N9 C36 C41 0.8(4) . . . . ?
Fe2 N9 C36 C41 -152.0(3) . . . . ?
C41 C36 C37 C38 -0.6(5) . . . . ?
N9 C36 C37 C38 178.8(3) . . . . ?
C36 C37 C38 C39 0.9(5) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C38 C39 C40 C41 -0.8(6) . . . . ?
C39 C40 C41 N10 -179.6(4) . . . . ?
C39 C40 C41 C36 1.1(5) . . . . ?
C35 N10 C41 C40 179.0(4) . . . . ?
C42 N10 C41 C40 -4.7(6) . . . . ?
C35 N10 C41 C36 -1.6(4) . . . . ?
C42 N10 C41 C36 174.7(3) . . . . ?
C37 C36 C41 C40 -0.4(5) . . . . ?
N9 C36 C41 C40 -180.0(3) . . . . ?
C37 C36 C41 N10 -179.9(3) . . . . ?
N9 C36 C41 N10 0.6(4) . . . . ?
C35 N10 C42 C43 -80.5(5) . . . . ?
C41 N10 C42 C43 104.0(4) . . . . ?
O3 P1 C44 C49 -16.9(3) . . . . ?
O2 P1 C44 C49 110.6(3) . . . . ?
C50 P1 C44 C49 -133.2(3) . . . . ?
O3 P1 C44 C45 164.0(3) . . . . ?
O2 P1 C44 C45 -68.6(3) . . . . ?
C50 P1 C44 C45 47.6(3) . . . . ?
C49 C44 C45 C46 0.5(6) . . . . ?
P1 C44 C45 C46 179.7(3) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C45 C46 C47 C48 0.2(6) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C47 C48 C49 C44 0.9(6) . . . . ?
C45 C44 C49 C48 -0.9(5) . . . . ?
P1 C44 C49 C48 180.0(3) . . . . ?
O3 P1 C50 C55 -51.6(3) . . . . ?
O2 P1 C50 C55 -177.2(3) . . . . ?
C44 P1 C50 C55 64.1(3) . . . . ?
O3 P1 C50 C51 123.1(3) . . . . ?
O2 P1 C50 C51 -2.5(3) . . . . ?
C44 P1 C50 C51 -121.3(3) . . . . ?
C55 C50 C51 C52 2.6(5) . . . . ?
P1 C50 C51 C52 -172.1(3) . . . . ?
C50 C51 C52 C53 -1.2(5) . . . . ?
C51 C52 C53 C54 -0.7(6) . . . . ?
C52 C53 C54 C55 1.2(6) . . . . ?
C53 C54 C55 C50 0.2(6) . . . . ?
C51 C50 C55 C54 -2.1(5) . . . . ?
P1 C50 C55 C54 172.7(3) . . . . ?
C57 C56 B1 C62 -150.0(3) . . . . ?
C61 C56 B1 C62 31.9(5) . . . . ?
C57 C56 B1 C68 90.7(4) . . . . ?
C61 C56 B1 C68 -87.5(4) . . . . ?
C57 C56 B1 C74 -26.5(5) . . . . ?
C61 C56 B1 C74 155.4(3) . . . . ?
C61 C56 C57 C58 0.0(6) . . . . ?
B1 C56 C57 C58 -178.3(4) . . . . ?
C56 C57 C58 C59 -0.2(6) . . . . ?
C57 C58 C59 C60 0.5(7) . . . . ?
C58 C59 C60 C61 -0.6(7) . . . . ?
C59 C60 C61 C56 0.4(6) . . . . ?
C57 C56 C61 C60 -0.1(6) . . . . ?
B1 C56 C61 C60 178.2(4) . . . . ?
C68 B1 C62 C63 -6.5(5) . . . . ?
C74 B1 C62 C63 112.1(4) . . . . ?
C56 B1 C62 C63 -126.5(4) . . . . ?
C68 B1 C62 C67 172.2(3) . . . . ?
C74 B1 C62 C67 -69.2(4) . . . . ?
C56 B1 C62 C67 52.2(4) . . . . ?
C67 C62 C63 C64 1.3(6) . . . . ?
B1 C62 C63 C64 -180.0(4) . . . . ?
C62 C63 C64 C65 0.8(6) . . . . ?
C63 C64 C65 C66 -2.2(6) . . . . ?
C64 C65 C66 C67 1.5(6) . . . . ?
C65 C66 C67 C62 0.7(6) . . . . ?
C63 C62 C67 C66 -2.0(5) . . . . ?
B1 C62 C67 C66 179.2(4) . . . . ?
C62 B1 C68 C69 -110.5(4) . . . . ?
C74 B1 C68 C69 127.5(4) . . . . ?
C56 B1 C68 C69 9.1(5) . . . . ?
C62 B1 C68 C73 71.6(4) . . . . ?
C74 B1 C68 C73 -50.5(4) . . . . ?
C56 B1 C68 C73 -168.8(3) . . . . ?
C73 C68 C69 C70 0.4(5) . . . . ?
B1 C68 C69 C70 -177.7(3) . . . . ?
C68 C69 C70 C71 0.2(6) . . . . ?
C69 C70 C71 C72 -0.6(6) . . . . ?
C70 C71 C72 C73 0.6(6) . . . . ?
C71 C72 C73 C68 0.0(6) . . . . ?
C69 C68 C73 C72 -0.4(5) . . . . ?
B1 C68 C73 C72 177.7(3) . . . . ?
C62 B1 C74 C75 30.4(5) . . . . ?
C68 B1 C74 C75 150.0(3) . . . . ?
C56 B1 C74 C75 -91.1(4) . . . . ?
C62 B1 C74 C79 -152.5(3) . . . . ?
C68 B1 C74 C79 -32.8(4) . . . . ?
C56 B1 C74 C79 86.1(4) . . . . ?
C79 C74 C75 C76 0.4(5) . . . . ?
B1 C74 C75 C76 177.8(3) . . . . ?
C74 C75 C76 C77 -0.4(6) . . . . ?
C75 C76 C77 C78 -0.1(6) . . . . ?
C76 C77 C78 C79 0.5(6) . . . . ?
C77 C78 C79 C74 -0.5(6) . . . . ?
C75 C74 C79 C78 0.0(6) . . . . ?
B1 C74 C79 C78 -177.4(4) . . . . ?
C86 B2 C80 C85 80.1(4) . . . . ?
C98 B2 C80 C85 -156.9(3) . . . . ?
C92 B2 C80 C85 -40.7(4) . . . . ?
C86 B2 C80 C81 -93.5(4) . . . . ?
C98 B2 C80 C81 29.5(5) . . . . ?
C92 B2 C80 C81 145.7(3) . . . . ?
C85 C80 C81 C82 2.5(6) . . . . ?
B2 C80 C81 C82 176.6(4) . . . . ?
C80 C81 C82 C83 0.3(7) . . . . ?
C81 C82 C83 C84 -2.2(7) . . . . ?
C82 C83 C84 C85 1.1(6) . . . . ?
C81 C80 C85 C84 -3.5(5) . . . . ?
B2 C80 C85 C84 -177.6(3) . . . . ?
C83 C84 C85 C80 1.9(6) . . . . ?
C80 B2 C86 C87 -92.4(4) . . . . ?
C98 B2 C86 C87 145.9(3) . . . . ?
C92 B2 C86 C87 30.2(4) . . . . ?
C80 B2 C86 C91 80.0(4) . . . . ?
C98 B2 C86 C91 -41.7(5) . . . . ?
C92 B2 C86 C91 -157.4(3) . . . . ?
C91 C86 C87 C88 0.5(5) . . . . ?
B2 C86 C87 C88 173.4(3) . . . . ?
C86 C87 C88 C89 0.2(6) . . . . ?
C87 C88 C89 C90 -1.0(6) . . . . ?
C88 C89 C90 C91 1.0(6) . . . . ?
C89 C90 C91 C86 -0.2(6) . . . . ?
C87 C86 C91 C90 -0.5(6) . . . . ?
B2 C86 C91 C90 -173.4(4) . . . . ?
C80 B2 C92 C93 -13.8(5) . . . . ?
C86 B2 C92 C93 -130.3(3) . . . . ?
C98 B2 C92 C93 107.5(4) . . . . ?
C80 B2 C92 C97 172.4(3) . . . . ?
C86 B2 C92 C97 55.8(4) . . . . ?
C98 B2 C92 C97 -66.4(4) . . . . ?
C97 C92 C93 C94 0.5(5) . . . . ?
B2 C92 C93 C94 -173.6(3) . . . . ?
C92 C93 C94 C95 1.3(5) . . . . ?
C93 C94 C95 C96 -1.7(6) . . . . ?
C94 C95 C96 C97 0.4(6) . . . . ?
C95 C96 C97 C92 1.5(6) . . . . ?
C93 C92 C97 C96 -1.9(5) . . . . ?
B2 C92 C97 C96 172.6(3) . . . . ?
C80 B2 C98 C99 -149.2(3) . . . . ?
C86 B2 C98 C99 -32.1(5) . . . . ?
C92 B2 C98 C99 88.2(4) . . . . ?
C80 B2 C98 C103 39.1(4) . . . . ?
C86 B2 C98 C103 156.2(3) . . . . ?
C92 B2 C98 C103 -83.4(4) . . . . ?
C103 C98 C99 C100 0.3(5) . . . . ?
B2 C98 C99 C100 -171.9(3) . . . . ?
C98 C99 C100 C101 -0.8(6) . . . . ?
C99 C100 C101 C102 0.3(6) . . . . ?
C100 C101 C102 C103 0.7(6) . . . . ?
C101 C102 C103 C98 -1.4(6) . . . . ?
C99 C98 C103 C102 0.9(5) . . . . ?
B2 C98 C103 C102 173.2(3) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 168336802
