#------------------------------------------------------------------------------
#$Date: 2020-04-22 23:02:55 +0300 (Wed, 22 Apr 2020) $
#$Revision: 251044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134776.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_4134776
loop_
_publ_author_name
'Sorsche, Dieter'
'Miehlich, Matthias E.'
'Searles, Keith'
'Gouget, Guillaume'
'Zolnhofer, Eva M.'
'Fortier, Skye'
'Chen, Chun-Hsing'
'Gau, Michael'
'Carroll, Patrick J.'
'Murray, Christopher B.'
'Caulton, Kenneth G.'
'Khusniyarov, Marat M.'
'Meyer, Karsten'
'Mindiola, Daniel J.'
_publ_section_title
;
 Unusual Dinitrogen Binding and Electron Storage in Dinuclear Iron
 Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01488
_journal_year                    2020
_chemical_formula_moiety         'C66 H102 Fe K2 N6 O2, 2(C7 H8)'
_chemical_formula_sum            'C80 H118 Fe K2 N6 O2'
_chemical_formula_weight         1329.85
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                106.4811(14)
_cell_angle_beta                 107.3077(13)
_cell_angle_gamma                99.2665(14)
_cell_formula_units_Z            2
_cell_length_a                   14.1935(5)
_cell_length_b                   14.9296(5)
_cell_length_c                   20.5175(7)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.517
_cell_measurement_theta_min      2.909
_cell_volume                     3834.6(2)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.948
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         17574
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²+13.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                11072
_reflns_number_total             17574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01488_si_007.cif
_cod_data_source_block           9520
_cod_database_code               4134776
_shelx_shelxl_version_number     2018/3
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 0.38527(4) 0.61986(4) 0.75175(3) 0.01516(14) Uani 1 1 d . . . . .
K1 K 0.54515(7) 0.43639(7) 0.74615(5) 0.0260(2) Uani 1 1 d . . . . .
K2 K 0.22570(8) 0.80647(8) 0.76089(6) 0.0327(2) Uani 1 1 d . . . . .
O1 O 0.6750(4) 0.3295(4) 0.7350(3) 0.0736(15) Uani 1 1 d . U . . .
O2 O 0.1238(4) 0.9485(3) 0.7813(3) 0.0750(15) Uani 1 1 d D U . . .
N1 N 0.4191(2) 0.6461(2) 0.86196(16) 0.0149(6) Uani 1 1 d . . . . .
N2 N 0.5618(2) 0.6400(2) 0.79791(17) 0.0171(7) Uani 1 1 d . . . . .
N3 N 0.2308(2) 0.6171(2) 0.76589(17) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.3533(2) 0.5928(2) 0.64166(16) 0.0151(6) Uani 1 1 d . . . . .
N5 N 0.3385(2) 0.4526(2) 0.70050(16) 0.0171(7) Uani 1 1 d . . . . .
N6 N 0.4148(3) 0.7736(3) 0.74319(17) 0.0203(7) Uani 1 1 d . . . . .
C1 C 0.3477(3) 0.6669(3) 0.8916(2) 0.0173(8) Uani 1 1 d . . . . .
C2 C 0.3735(3) 0.6925(3) 0.9669(2) 0.0214(9) Uani 1 1 d . . . . .
H2 H 0.323292 0.703795 0.987962 0.026 Uiso 1 1 calc R . . . .
C3 C 0.4717(3) 0.7014(3) 1.0106(2) 0.0220(9) Uani 1 1 d . . . . .
H3 H 0.489724 0.720793 1.061927 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5441(3) 0.6824(3) 0.9803(2) 0.0215(9) Uani 1 1 d . . . . .
H4 H 0.612325 0.689691 1.010353 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5154(3) 0.6522(3) 0.9046(2) 0.0164(8) Uani 1 1 d . . . . .
C6 C 0.5859(3) 0.6294(3) 0.8659(2) 0.0188(8) Uani 1 1 d . . . . .
C7 C 0.6835(3) 0.6130(3) 0.8885(2) 0.0236(9) Uani 1 1 d . . . . .
C8 C 0.7212(3) 0.6196(3) 0.8335(2) 0.0253(9) Uani 1 1 d . . . . .
H8 H 0.786222 0.612926 0.832531 0.030 Uiso 1 1 calc R . . . .
C9 C 0.6469(3) 0.6376(3) 0.7807(2) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.7435(3) 0.5867(4) 0.9535(2) 0.0313(11) Uani 1 1 d . . . . .
C11 C 0.8063(4) 0.6779(4) 1.0205(3) 0.0431(14) Uani 1 1 d . . . . .
H11a H 0.855244 0.718226 1.008335 0.065 Uiso 1 1 calc GR . . . .
H11b H 0.843537 0.658983 1.060677 0.065 Uiso 1 1 calc GR . . . .
H11c H 0.760233 0.714760 1.035200 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.8205(4) 0.5328(5) 0.9324(3) 0.0474(15) Uani 1 1 d . . . . .
H12a H 0.783664 0.475938 0.887871 0.071 Uiso 1 1 calc GR . . . .
H12b H 0.855425 0.511886 0.972074 0.071 Uiso 1 1 calc GR . . . .
H12c H 0.871110 0.576364 0.923788 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.6731(3) 0.5161(4) 0.9715(2) 0.0296(10) Uani 1 1 d . . . . .
H13a H 0.616844 0.542751 0.979059 0.044 Uiso 1 1 calc GR . . . .
H13b H 0.712322 0.506536 1.016022 0.044 Uiso 1 1 calc GR . . . .
H13c H 0.645029 0.453700 0.931033 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.6602(3) 0.6547(3) 0.7131(2) 0.0220(9) Uani 1 1 d . . . . .
C15 C 0.6311(4) 0.7466(3) 0.7072(2) 0.0278(10) Uani 1 1 d . . . . .
H15a H 0.561205 0.742035 0.706607 0.042 Uiso 1 1 calc GR . . . .
H15b H 0.634775 0.754310 0.662052 0.042 Uiso 1 1 calc GR . . . .
H15c H 0.678672 0.802710 0.749105 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.5936(3) 0.5675(3) 0.6442(2) 0.0271(10) Uani 1 1 d . . . . .
H16a H 0.618648 0.510399 0.645892 0.041 Uiso 1 1 calc GR . . . .
H16b H 0.597112 0.581581 0.601056 0.041 Uiso 1 1 calc GR . . . .
H16c H 0.522445 0.554638 0.641735 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.7716(3) 0.6651(4) 0.7186(3) 0.0351(12) Uani 1 1 d . . . . .
H17a H 0.816629 0.718596 0.763349 0.053 Uiso 1 1 calc GR . . . .
H17b H 0.779773 0.678746 0.676256 0.053 Uiso 1 1 calc GR . . . .
H17c H 0.789604 0.604769 0.719554 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.2476(3) 0.6580(3) 0.8396(2) 0.0178(8) Uani 1 1 d . . . . .
C19 C 0.1548(3) 0.6737(3) 0.8488(2) 0.0210(8) Uani 1 1 d . . . . .
C20 C 0.0817(3) 0.6377(3) 0.7782(2) 0.0220(9) Uani 1 1 d . . . . .
H20 H 0.011562 0.637397 0.765733 0.026 Uiso 1 1 calc R . . . .
C21 C 0.1282(3) 0.6022(3) 0.7290(2) 0.0213(9) Uani 1 1 d . . . . .
C22 C 0.1289(3) 0.7187(3) 0.9162(2) 0.0262(10) Uani 1 1 d . . . . .
C23 C 0.2019(4) 0.8195(4) 0.9633(3) 0.0373(12) Uani 1 1 d . . . . .
H23a H 0.272879 0.815269 0.975482 0.056 Uiso 1 1 calc GR . . . .
H23b H 0.188253 0.843845 1.008291 0.056 Uiso 1 1 calc GR . . . .
H23c H 0.191338 0.863858 0.936247 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.1253(4) 0.6499(4) 0.9595(3) 0.0381(12) Uani 1 1 d . . . . .
H24a H 0.072452 0.589143 0.928370 0.057 Uiso 1 1 calc GR . . . .
H24b H 0.109099 0.680528 1.002312 0.057 Uiso 1 1 calc GR . . . .
H24c H 0.192031 0.636299 0.975250 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.0213(4) 0.7338(4) 0.8923(3) 0.0407(13) Uani 1 1 d . . . . .
H25a H 0.018229 0.775351 0.862813 0.061 Uiso 1 1 calc GR . . . .
H25b H 0.005958 0.764678 0.935511 0.061 Uiso 1 1 calc GR . . . .
H25c H -0.029143 0.670887 0.863352 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.0724(3) 0.5521(3) 0.6469(2) 0.0262(10) Uani 1 1 d . . . . .
C27 C 0.1030(3) 0.6151(4) 0.6053(2) 0.0339(11) Uani 1 1 d . . . . .
H27a H 0.078524 0.673339 0.616192 0.051 Uiso 1 1 calc GR . . . .
H27b H 0.072311 0.578223 0.552754 0.051 Uiso 1 1 calc GR . . . .
H27c H 0.177762 0.633978 0.620209 0.051 Uiso 1 1 calc GR . . . .
C28 C -0.0441(3) 0.5351(4) 0.6282(2) 0.0350(12) Uani 1 1 d . . . . .
H28a H -0.066819 0.494583 0.653615 0.052 Uiso 1 1 calc GR . . . .
H28b H -0.079688 0.502448 0.575413 0.052 Uiso 1 1 calc GR . . . .
H28c H -0.059751 0.597603 0.643553 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.0939(4) 0.4543(4) 0.6214(2) 0.0351(11) Uani 1 1 d . . . . .
H29a H 0.168019 0.463187 0.635238 0.053 Uiso 1 1 calc GR . . . .
H29b H 0.060768 0.424514 0.568263 0.053 Uiso 1 1 calc GR . . . .
H29c H 0.066888 0.412169 0.644269 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.3497(3) 0.6676(3) 0.6162(2) 0.0189(8) Uani 1 1 d . . . . .
C31 C 0.3327(3) 0.6509(3) 0.5427(2) 0.0222(9) Uani 1 1 d . . . . .
H31 H 0.335652 0.703345 0.525195 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3115(3) 0.5576(3) 0.4961(2) 0.0246(9) Uani 1 1 d . . . . .
H32 H 0.296428 0.545117 0.445552 0.030 Uiso 1 1 calc R . . . .
C33 C 0.3120(3) 0.4818(3) 0.5220(2) 0.0213(9) Uani 1 1 d . . . . .
H33 H 0.294768 0.417099 0.489214 0.026 Uiso 1 1 calc R . . . .
C34 C 0.3380(3) 0.5011(3) 0.5969(2) 0.0180(8) Uani 1 1 d . . . . .
C35 C 0.3455(3) 0.4279(3) 0.6312(2) 0.0194(8) Uani 1 1 d . . . . .
C36 C 0.3459(4) 0.3299(3) 0.6052(2) 0.0259(9) Uani 1 1 d . . . . .
C37 C 0.3330(4) 0.2936(3) 0.6590(2) 0.0269(10) Uani 1 1 d . . . . .
H37 H 0.329253 0.228993 0.657653 0.032 Uiso 1 1 calc R . . . .
C38 C 0.3265(3) 0.3688(3) 0.7148(2) 0.0224(9) Uani 1 1 d . . . . .
C39 C 0.3614(4) 0.2673(3) 0.5368(2) 0.0332(11) Uani 1 1 d . . . . .
C40 C 0.4490(4) 0.3225(4) 0.5222(2) 0.0301(10) Uani 1 1 d . . . . .
H40a H 0.436385 0.383893 0.518566 0.045 Uiso 1 1 calc GR . . . .
H40b H 0.452960 0.283226 0.476339 0.045 Uiso 1 1 calc GR . . . .
H40c H 0.513821 0.335789 0.562273 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.2607(4) 0.2290(4) 0.4702(3) 0.0435(13) Uani 1 1 d . . . . .
H41a H 0.209733 0.186269 0.479114 0.065 Uiso 1 1 calc GR . . . .
H41b H 0.273083 0.192637 0.427035 0.065 Uiso 1 1 calc GR . . . .
H41c H 0.235304 0.283655 0.462096 0.065 Uiso 1 1 calc GR . . . .
C42 C 0.3926(6) 0.1784(4) 0.5495(3) 0.0565(18) Uani 1 1 d . . . . .
H42a H 0.452441 0.199312 0.594708 0.085 Uiso 1 1 calc GR . . . .
H42b H 0.409642 0.142610 0.508475 0.085 Uiso 1 1 calc GR . . . .
H42c H 0.335651 0.136232 0.553514 0.085 Uiso 1 1 calc GR . . . .
C43 C 0.3074(4) 0.3593(3) 0.7826(2) 0.0253(9) Uani 1 1 d . . . . .
C44 C 0.4054(4) 0.4083(4) 0.8505(2) 0.0312(10) Uani 1 1 d . . . . .
H44a H 0.458373 0.375346 0.844901 0.047 Uiso 1 1 calc GR . . . .
H44b H 0.390960 0.404457 0.893641 0.047 Uiso 1 1 calc GR . . . .
H44c H 0.429381 0.476495 0.856443 0.047 Uiso 1 1 calc GR . . . .
C45 C 0.2766(4) 0.2519(3) 0.7737(3) 0.0383(12) Uani 1 1 d . . . . .
H45a H 0.214515 0.218007 0.730244 0.057 Uiso 1 1 calc GR . . . .
H45b H 0.263419 0.246368 0.816815 0.057 Uiso 1 1 calc GR . . . .
H45c H 0.332262 0.222793 0.768282 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.2209(4) 0.4031(4) 0.7930(2) 0.0323(11) Uani 1 1 d . . . . .
H46a H 0.237751 0.471052 0.796686 0.048 Uiso 1 1 calc GR . . . .
H46b H 0.211831 0.399420 0.837813 0.048 Uiso 1 1 calc GR . . . .
H46c H 0.157272 0.366975 0.751255 0.048 Uiso 1 1 calc GR . . . .
C47 C 0.3679(3) 0.7631(3) 0.6703(2) 0.0215(9) Uani 1 1 d . . . . .
C48 C 0.3595(4) 0.8535(3) 0.6641(2) 0.0299(10) Uani 1 1 d . . . . .
C49 C 0.4086(4) 0.9204(3) 0.7354(3) 0.0324(11) Uani 1 1 d . . . . .
H49 H 0.417261 0.988437 0.749712 0.039 Uiso 1 1 calc R . . . .
C50 C 0.4426(3) 0.8705(3) 0.7816(2) 0.0252(9) Uani 1 1 d . . . . .
C51 C 0.3096(4) 0.8853(4) 0.6003(3) 0.0421(13) Uani 1 1 d . . . . .
C52 C 0.3822(5) 0.8991(5) 0.5587(3) 0.0567(17) Uani 1 1 d . . . . .
H52a H 0.446188 0.947946 0.592186 0.085 Uiso 1 1 calc GR . . . .
H52b H 0.349390 0.920634 0.518807 0.085 Uiso 1 1 calc GR . . . .
H52c H 0.397069 0.837416 0.538646 0.085 Uiso 1 1 calc GR . . . .
C53 C 0.2891(6) 0.9854(4) 0.6297(4) 0.0642(19) Uani 1 1 d . . . . .
H53a H 0.249860 0.982342 0.661473 0.096 Uiso 1 1 calc GR . . . .
H53b H 0.249902 1.001838 0.588702 0.096 Uiso 1 1 calc GR . . . .
H53c H 0.354456 1.035044 0.657528 0.096 Uiso 1 1 calc GR . . . .
C54 C 0.2047(4) 0.8158(4) 0.5491(3) 0.0437(13) Uani 1 1 d . . . . .
H54a H 0.211076 0.749271 0.534146 0.066 Uiso 1 1 calc GR . . . .
H54b H 0.179866 0.833605 0.505814 0.066 Uiso 1 1 calc GR . . . .
H54c H 0.156112 0.819994 0.574453 0.066 Uiso 1 1 calc GR . . . .
C55 C 0.5058(4) 0.9174(3) 0.8635(2) 0.0343(11) Uani 1 1 d . . . . .
C56 C 0.6008(4) 0.8818(4) 0.8812(3) 0.0442(14) Uani 1 1 d . . . . .
H56a H 0.581029 0.810955 0.865783 0.066 Uiso 1 1 calc GR . . . .
H56b H 0.639319 0.909725 0.933871 0.066 Uiso 1 1 calc GR . . . .
H56c H 0.643640 0.901772 0.855425 0.066 Uiso 1 1 calc GR . . . .
C57 C 0.5391(5) 1.0284(3) 0.8850(3) 0.0457(14) Uani 1 1 d . . . . .
H57a H 0.578619 1.045079 0.856287 0.069 Uiso 1 1 calc GR . . . .
H57b H 0.581504 1.057748 0.937027 0.069 Uiso 1 1 calc GR . . . .
H57c H 0.478240 1.052967 0.875504 0.069 Uiso 1 1 calc GR . . . .
C58 C 0.4429(5) 0.8943(4) 0.9084(3) 0.0527(17) Uani 1 1 d . . . . .
H58a H 0.388778 0.928044 0.903769 0.079 Uiso 1 1 calc GR . . . .
H58b H 0.487598 0.915846 0.959717 0.079 Uiso 1 1 calc GR . . . .
H58c H 0.411886 0.824231 0.890425 0.079 Uiso 1 1 calc GR . . . .
C59 C 0.5834(7) 0.2257(6) 0.7780(5) 0.090(3) Uani 1 1 d . U . . .
H59a H 0.517725 0.225415 0.744322 0.134 Uiso 1 1 calc GR . . . .
H59b H 0.602852 0.279053 0.824395 0.134 Uiso 1 1 calc GR . . . .
H59c H 0.576896 0.163953 0.786459 0.134 Uiso 1 1 calc GR . . . .
C60 C 0.6649(8) 0.2389(7) 0.7452(7) 0.113(4) Uani 1 1 d . U . . .
H60a H 0.731001 0.237070 0.778190 0.136 Uiso 1 1 calc R . . . .
H60b H 0.645158 0.185818 0.697832 0.136 Uiso 1 1 calc R . . . .
C61 C 0.7658(7) 0.3612(6) 0.7179(5) 0.086(2) Uani 1 1 d . U . . .
H61a H 0.776946 0.430404 0.723089 0.103 Uiso 1 1 calc R . . . .
H61b H 0.827238 0.354016 0.752552 0.103 Uiso 1 1 calc R . . . .
C62 C 0.7514(7) 0.3046(7) 0.6459(5) 0.095(3) Uani 1 1 d . U . . .
H62a H 0.689862 0.310873 0.611847 0.143 Uiso 1 1 calc GR . . . .
H62b H 0.743384 0.236495 0.641526 0.143 Uiso 1 1 calc GR . . . .
H62c H 0.811081 0.327269 0.634305 0.143 Uiso 1 1 calc GR . . . .
C63 C -0.0223(7) 0.8354(7) 0.6950(6) 0.108(3) Uani 1 1 d . U . . .
H63a H 0.015390 0.820787 0.662023 0.162 Uiso 1 1 calc GR . . . .
H63b H -0.094496 0.825409 0.666454 0.162 Uiso 1 1 calc GR . . . .
H63c H -0.016771 0.792514 0.723514 0.162 Uiso 1 1 calc GR . . . .
C64 C 0.0193(6) 0.9319(7) 0.7421(6) 0.096(3) Uani 1 1 d . U . . .
H64a H -0.017268 0.946240 0.776527 0.115 Uiso 1 1 calc R . . . .
H64b H 0.010225 0.975476 0.713665 0.115 Uiso 1 1 calc R . . . .
C65 C 0.1697(9) 1.0436(6) 0.8214(6) 0.130(4) Uani 1 1 d D U . . .
H65a H 0.121421 1.071079 0.841972 0.156 Uiso 1 1 calc R . . . .
H65b H 0.181202 1.077216 0.788057 0.156 Uiso 1 1 calc R . . . .
C66 C 0.2621(8) 1.0653(6) 0.8781(6) 0.121(4) Uani 1 1 d D U . . .
H66a H 0.310816 1.038010 0.858986 0.182 Uiso 1 1 calc GR . . . .
H66b H 0.251229 1.037399 0.914005 0.182 Uiso 1 1 calc GR . . . .
H66c H 0.289479 1.135824 0.901459 0.182 Uiso 1 1 calc GR . . . .
C67 C 0.9782(10) 1.2046(11) 0.7591(10) 0.187(6) Uani 1 1 d . U . . .
H67a H 1.039463 1.193115 0.789434 0.280 Uiso 1 1 calc GR . . . .
H67b H 0.972694 1.269234 0.783508 0.280 Uiso 1 1 calc GR . . . .
H67c H 0.983120 1.200558 0.711784 0.280 Uiso 1 1 calc GR . . . .
C68 C 0.8869(10) 1.1310(9) 0.7480(8) 0.120(3) Uani 1 1 d . U . . .
C69 C 0.8742(9) 1.1317(8) 0.8115(7) 0.117(3) Uani 1 1 d . U . . .
H69 H 0.923498 1.173465 0.857519 0.140 Uiso 1 1 calc R . . . .
C70 C 0.7847(10) 1.0676(8) 0.8058(7) 0.112(3) Uani 1 1 d . U . . .
H70 H 0.775836 1.066448 0.849742 0.135 Uiso 1 1 calc R . . . .
C71 C 0.7101(10) 1.0074(7) 0.7414(7) 0.112(3) Uani 1 1 d . U . . .
H71 H 0.649600 0.968107 0.740299 0.134 Uiso 1 1 calc R . . . .
C72 C 0.7254(10) 1.0056(8) 0.6791(7) 0.119(3) Uani 1 1 d . U . . .
H72 H 0.676856 0.962540 0.633184 0.143 Uiso 1 1 calc R . . . .
C73 C 0.8162(9) 1.0698(8) 0.6829(7) 0.104(3) Uani 1 1 d . U . . .
H73 H 0.826572 1.069139 0.639186 0.125 Uiso 1 1 calc R . . . .
C74 C 0.0568(10) 0.1977(8) 0.5602(7) 0.094(5) Uani 0.5 1 d . U P A -1
H74a H 0.018623 0.219142 0.591624 0.141 Uiso 0.5 1 calc GR . P A -1
H74b H 0.047090 0.229403 0.523764 0.141 Uiso 0.5 1 calc GR . P A -1
H74c H 0.129852 0.215101 0.589844 0.141 Uiso 0.5 1 calc GR . P A -1
C75 C 0.0182(8) 0.0891(8) 0.5220(6) 0.077(4) Uani 0.5 1 d G U P A -1
C76 C 0.0067(11) 0.0273(9) 0.5610(7) 0.107(5) Uani 0.5 1 d G U P A -1
H76 H 0.021904 0.054261 0.611986 0.128 Uiso 0.5 1 calc R . P A -1
C77 C -0.0269(13) -0.0734(9) 0.5261(9) 0.111(5) Uani 0.5 1 d G U P A -1
H77 H -0.034213 -0.114152 0.553422 0.133 Uiso 0.5 1 calc R . P A -1
C78 C -0.0496(13) -0.1144(8) 0.4510(9) 0.093(5) Uani 0.5 1 d G U P A -1
H78 H -0.072219 -0.182751 0.427179 0.112 Uiso 0.5 1 calc R . P A -1
C79 C -0.0387(12) -0.0537(9) 0.4114(7) 0.100(5) Uani 0.5 1 d G U P A -1
H79 H -0.054146 -0.080845 0.360366 0.119 Uiso 0.5 1 calc R . P A -1
C80 C -0.0052(10) 0.0470(9) 0.4467(6) 0.084(4) Uani 0.5 1 d G U P A -1
H80 H 0.001811 0.087581 0.419197 0.100 Uiso 0.5 1 calc R . P A -1
C81 C 0.1420(13) 1.1076(14) 1.0742(11) 0.143(6) Uani 0.5 1 d . U P B -1
H81a H 0.129133 1.164274 1.104842 0.214 Uiso 0.5 1 calc GR . P B -1
H81b H 0.180886 1.128019 1.046268 0.214 Uiso 0.5 1 calc GR . P B -1
H81c H 0.181353 1.076980 1.105178 0.214 Uiso 0.5 1 calc GR . P B -1
C82 C 0.0410(12) 1.0358(12) 1.0223(9) 0.143(4) Uani 0.5 1 d G U P B -1
C83 C -0.0209(14) 0.9817(14) 1.0474(9) 0.147(4) Uani 0.5 1 d G U P B -1
H83 H 0.000298 0.991430 1.097996 0.177 Uiso 0.5 1 calc R . P B -1
C84 C -0.1133(14) 0.9136(13) 0.9992(11) 0.152(5) Uani 0.5 1 d G U P B -1
H84 H -0.154078 0.877582 1.017328 0.182 Uiso 0.5 1 calc R . P B -1
C85 C -0.1459(13) 0.8982(12) 0.9245(11) 0.157(5) Uani 0.5 1 d G U P B -1
H85 H -0.208481 0.851937 0.891798 0.189 Uiso 0.5 1 calc R . P B -1
C86 C -0.0853(15) 0.9517(14) 0.8987(9) 0.156(5) Uani 0.5 1 d G U P B -1
H86 H -0.106742 0.941936 0.848149 0.187 Uiso 0.5 1 calc R . P B -1
C87 C 0.0071(14) 1.0199(13) 0.9472(9) 0.150(4) Uani 0.5 1 d G U P B -1
H87 H 0.047543 1.055962 0.928967 0.181 Uiso 0.5 1 calc R . P B -1
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
K1 Fe1 K2 179.05(3) . . ?
N1 Fe1 K1 89.41(9) . . ?
N1 Fe1 K2 89.66(9) . . ?
N1 Fe1 N2 76.11(11) . . ?
N1 Fe1 N3 75.88(12) . . ?
N1 Fe1 N5 103.61(12) . . ?
N1 Fe1 N6 104.50(12) . . ?
N2 Fe1 K1 48.31(9) . . ?
N2 Fe1 K2 131.22(9) . . ?
N3 Fe1 K1 132.27(9) . . ?
N3 Fe1 K2 47.60(9) . . ?
N3 Fe1 N2 151.96(11) . . ?
N3 Fe1 N5 90.75(12) . . ?
N3 Fe1 N6 96.35(12) . . ?
N4 Fe1 K1 89.80(9) . . ?
N4 Fe1 K2 91.13(9) . . ?
N4 Fe1 N1 179.16(13) . . ?
N4 Fe1 N2 103.14(11) . . ?
N4 Fe1 N3 104.88(12) . . ?
N4 Fe1 N5 76.07(12) . . ?
N4 Fe1 N6 75.82(12) . . ?
N5 Fe1 K1 48.49(8) . . ?
N5 Fe1 K2 131.98(8) . . ?
N5 Fe1 N2 96.79(12) . . ?
N5 Fe1 N6 151.89(11) . . ?
N6 Fe1 K1 131.38(9) . . ?
N6 Fe1 K2 48.75(8) . . ?
N6 Fe1 N2 89.61(12) . . ?
O1 K1 N2 135.35(14) . . ?
O1 K1 N5 148.79(15) . . ?
O1 K1 C9 109.75(14) . . ?
N2 K1 N5 74.49(9) . . ?
N2 K1 C9 27.28(10) . . ?
N5 K1 C9 97.18(11) . . ?
O2 K2 N3 144.35(14) . . ?
O2 K2 N6 141.89(14) . . ?
O2 K2 C21 122.33(14) . . ?
N3 K2 N6 73.15(9) . . ?
N3 K2 C21 27.36(10) . . ?
N6 K2 C21 95.40(11) . . ?
C60 O1 K1 124.0(4) . . ?
C60 O1 C61 114.4(6) . . ?
C61 O1 K1 121.6(4) . . ?
C64 O2 K2 122.6(5) . . ?
C65 O2 K2 124.7(6) . . ?
C65 O2 C64 112.1(7) . . ?
C1 N1 Fe1 119.3(2) . . ?
C5 N1 Fe1 119.3(2) . . ?
C5 N1 C1 121.1(3) . . ?
Fe1 N2 K1 94.22(11) . . ?
C6 N2 Fe1 107.2(2) . . ?
C6 N2 K1 83.7(2) . . ?
C9 N2 Fe1 145.0(3) . . ?
C9 N2 K1 77.7(2) . . ?
C9 N2 C6 105.6(3) . . ?
Fe1 N3 K2 96.27(11) . . ?
C18 N3 Fe1 109.1(2) . . ?
C18 N3 K2 85.8(2) . . ?
C21 N3 Fe1 143.7(3) . . ?
C21 N3 K2 79.0(2) . . ?
C21 N3 C18 106.4(3) . . ?
C30 N4 Fe1 119.3(3) . . ?
C34 N4 Fe1 119.0(2) . . ?
C34 N4 C30 121.7(3) . . ?
Fe1 N5 K1 94.49(11) . . ?
C35 N5 Fe1 107.7(2) . . ?
C35 N5 K1 83.7(2) . . ?
C38 N5 Fe1 144.7(3) . . ?
C38 N5 K1 78.1(2) . . ?
C38 N5 C35 105.8(3) . . ?
Fe1 N6 K2 94.23(11) . . ?
C47 N6 Fe1 107.9(3) . . ?
C47 N6 K2 86.4(2) . . ?
C50 N6 Fe1 144.5(3) . . ?
C50 N6 K2 77.5(2) . . ?
C50 N6 C47 106.0(3) . . ?
N1 C1 C2 119.3(4) . . ?
N1 C1 C18 115.3(3) . . ?
C2 C1 C18 125.4(3) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 120.4(4) . . ?
C3 C4 C5 118.8(4) . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 K1 69.2(2) . . ?
N2 C6 C5 116.0(3) . . ?
N2 C6 C7 111.0(3) . . ?
C5 C6 K1 123.7(3) . . ?
C7 C6 K1 80.8(3) . . ?
C7 C6 C5 132.2(3) . . ?
C6 C7 K1 72.9(2) . . ?
C6 C7 C10 133.3(4) . . ?
C8 C7 K1 73.1(3) . . ?
C8 C7 C6 104.4(3) . . ?
C8 C7 C10 122.2(4) . . ?
C10 C7 K1 115.6(3) . . ?
C7 C8 K1 80.8(3) . . ?
C9 C8 K1 70.5(3) . . ?
C9 C8 C7 108.3(4) . . ?
N2 C9 K1 75.0(2) . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 C14 124.7(3) . . ?
C8 C9 K1 82.6(3) . . ?
C8 C9 C14 124.8(4) . . ?
C14 C9 K1 111.0(3) . . ?
C7 C10 C12 109.0(4) . . ?
C11 C10 C7 111.3(4) . . ?
C11 C10 C12 106.9(4) . . ?
C13 C10 C7 111.8(4) . . ?
C13 C10 C11 111.7(4) . . ?
C13 C10 C12 105.7(4) . . ?
C15 C14 C9 110.0(3) . . ?
C15 C14 C16 110.2(3) . . ?
C15 C14 C17 109.0(4) . . ?
C16 C14 C9 110.0(3) . . ?
C17 C14 C9 110.1(3) . . ?
C17 C14 C16 107.4(4) . . ?
C14 C16 K1 91.0(2) . . ?
N3 C18 K2 67.6(2) . . ?
N3 C18 C1 117.3(3) . . ?
N3 C18 C19 110.0(3) . . ?
C1 C18 K2 119.1(3) . . ?
C19 C18 K2 83.7(2) . . ?
C19 C18 C1 132.3(3) . . ?
C18 C19 K2 70.5(2) . . ?
C18 C19 C22 132.8(4) . . ?
C20 C19 K2 73.0(2) . . ?
C20 C19 C18 104.8(3) . . ?
C20 C19 C22 122.4(4) . . ?
C22 C19 K2 120.9(3) . . ?
C19 C20 K2 82.0(2) . . ?
C21 C20 K2 68.2(2) . . ?
C21 C20 C19 108.9(3) . . ?
N3 C21 K2 73.7(2) . . ?
N3 C21 C20 109.8(3) . . ?
N3 C21 C26 125.4(3) . . ?
C20 C21 K2 85.7(3) . . ?
C20 C21 C26 124.8(4) . . ?
C26 C21 K2 109.3(3) . . ?
C19 C22 C24 111.2(4) . . ?
C23 C22 C19 111.1(4) . . ?
C23 C22 C24 112.8(4) . . ?
C23 C22 C25 106.0(4) . . ?
C25 C22 C19 109.7(3) . . ?
C25 C22 C24 105.8(4) . . ?
C21 C26 C27 111.3(4) . . ?
C21 C26 C28 109.7(3) . . ?
C27 C26 C28 107.0(4) . . ?
C29 C26 C21 110.3(4) . . ?
C29 C26 C27 110.3(4) . . ?
C29 C26 C28 108.2(4) . . ?
C26 C27 K2 91.4(2) . . ?
N4 C30 C31 119.8(4) . . ?
N4 C30 C47 116.3(3) . . ?
C31 C30 C47 123.9(4) . . ?
C32 C31 C30 119.0(4) . . ?
C31 C32 C33 120.7(4) . . ?
C32 C33 C34 119.4(4) . . ?
N4 C34 C33 119.2(4) . . ?
N4 C34 C35 116.2(3) . . ?
C33 C34 C35 124.6(4) . . ?
N5 C35 K1 69.2(2) . . ?
N5 C35 C34 116.3(3) . . ?
N5 C35 C36 110.5(3) . . ?
C34 C35 K1 121.9(3) . . ?
C36 C35 K1 80.9(3) . . ?
C36 C35 C34 132.7(3) . . ?
C35 C36 K1 73.0(2) . . ?
C35 C36 C39 132.7(4) . . ?
C37 C36 K1 73.2(3) . . ?
C37 C36 C35 104.8(4) . . ?
C37 C36 C39 122.4(4) . . ?
C39 C36 K1 116.2(3) . . ?
C36 C37 K1 80.8(3) . . ?
C38 C37 K1 70.7(2) . . ?
C38 C37 C36 108.3(4) . . ?
N5 C38 K1 74.8(2) . . ?
N5 C38 C37 110.4(3) . . ?
N5 C38 C43 124.3(4) . . ?
C37 C38 K1 82.5(3) . . ?
C37 C38 C43 125.3(4) . . ?
C43 C38 K1 110.7(3) . . ?
C40 C39 C36 111.5(4) . . ?
C40 C39 C41 112.1(4) . . ?
C41 C39 C36 110.8(4) . . ?
C42 C39 C36 109.5(4) . . ?
C42 C39 C40 106.0(4) . . ?
C42 C39 C41 106.7(5) . . ?
C38 C43 C44 110.5(4) . . ?
C38 C43 C45 110.0(4) . . ?
C44 C43 C45 107.2(4) . . ?
C46 C43 C38 110.4(4) . . ?
C46 C43 C44 110.4(4) . . ?
C46 C43 C45 108.2(4) . . ?
C43 C44 K1 91.1(2) . . ?
N6 C47 K2 67.4(2) . . ?
N6 C47 C30 116.3(3) . . ?
N6 C47 C48 110.5(4) . . ?
C30 C47 K2 122.4(3) . . ?
C48 C47 K2 81.8(3) . . ?
C48 C47 C30 132.7(4) . . ?
C47 C48 K2 72.8(2) . . ?
C47 C48 C51 133.8(4) . . ?
C49 C48 K2 72.1(3) . . ?
C49 C48 C47 104.7(4) . . ?
C49 C48 C51 121.5(4) . . ?
C51 C48 K2 118.3(3) . . ?
C48 C49 K2 82.7(3) . . ?
C50 C49 K2 69.0(3) . . ?
C50 C49 C48 108.6(4) . . ?
N6 C50 K2 75.6(2) . . ?
N6 C50 C49 110.1(4) . . ?
N6 C50 C55 124.6(4) . . ?
C49 C50 K2 84.7(3) . . ?
C49 C50 C55 125.3(4) . . ?
C55 C50 K2 109.0(3) . . ?
C48 C51 C52 110.9(5) . . ?
C48 C51 C53 109.7(5) . . ?
C52 C51 C53 106.4(5) . . ?
C54 C51 C48 112.2(4) . . ?
C54 C51 C52 111.7(5) . . ?
C54 C51 C53 105.6(5) . . ?
C50 C55 C57 109.9(4) . . ?
C56 C55 C50 109.8(4) . . ?
C56 C55 C57 108.4(5) . . ?
C56 C55 C58 109.9(5) . . ?
C58 C55 C50 110.9(4) . . ?
C58 C55 C57 107.9(4) . . ?
C55 C58 K2 91.6(3) . . ?
C60 C59 K1 83.3(4) . . ?
O1 C60 C59 108.7(6) . . ?
C62 C61 O1 109.8(8) . . ?
C64 C63 K2 86.5(5) . . ?
C63 C64 O2 110.2(7) . . ?
O2 C65 C66 116.8(8) . . ?
C69 C68 C67 113.2(15) . . ?
C73 C68 C67 126.3(14) . . ?
C73 C68 C69 120.3(14) . . ?
C68 C69 C70 117.2(14) . . ?
C71 C70 C69 124.2(12) . . ?
C72 C71 C70 117.8(13) . . ?
C71 C72 C73 119.4(12) . . ?
C68 C73 C72 121.1(12) . . ?
C76 C75 C74 121.0 . . ?
C76 C75 C80 118.0 . . ?
C80 C75 C74 120.9 . . ?
C77 C76 C75 121.2 . . ?
C76 C77 C78 120.1 . . ?
C79 C78 C77 119.4 . . ?
C78 C79 C80 120.2 . . ?
C79 C80 C75 121.1 . . ?
C83 C82 C81 121.0 . . ?
C83 C82 C87 117.9 . . ?
C87 C82 C81 121.1 . . ?
C84 C83 C82 121.1 . . ?
C83 C84 C85 120.3 . . ?
C86 C85 C84 119.2 . . ?
C85 C86 C87 120.2 . . ?
C86 C87 C82 121.2 . . ?
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 K1 3.8268(11) . ?
Fe1 K2 3.8620(12) . ?
Fe1 N1 2.071(3) . ?
Fe1 N2 2.334(3) . ?
Fe1 N3 2.291(3) . ?
Fe1 N4 2.070(3) . ?
Fe1 N5 2.311(3) . ?
Fe1 N6 2.331(4) . ?
K1 O1 2.643(4) . ?
K1 N2 2.865(4) . ?
K1 N5 2.874(3) . ?
K1 C9 2.898(4) . ?
K2 O2 2.759(5) . ?
K2 N3 2.869(4) . ?
K2 N6 2.912(3) . ?
K2 C21 2.935(5) . ?
O1 C60 1.418(9) . ?
O1 C61 1.475(9) . ?
O2 C64 1.402(9) . ?
O2 C65 1.355(7) . ?
N1 C1 1.362(5) . ?
N1 C5 1.359(5) . ?
N2 C6 1.395(5) . ?
N2 C9 1.359(5) . ?
N3 C18 1.391(5) . ?
N3 C21 1.374(5) . ?
N4 C30 1.362(5) . ?
N4 C34 1.355(5) . ?
N5 C35 1.403(5) . ?
N5 C38 1.360(5) . ?
N6 C47 1.395(5) . ?
N6 C50 1.362(5) . ?
C1 C2 1.396(5) . ?
C1 C18 1.460(5) . ?
C2 C3 1.377(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.396(5) . ?
C5 C6 1.475(5) . ?
C6 C7 1.409(5) . ?
C7 C8 1.406(5) . ?
C7 C10 1.545(6) . ?
C8 C9 1.390(6) . ?
C9 C14 1.538(5) . ?
C10 C11 1.535(7) . ?
C10 C12 1.549(7) . ?
C10 C13 1.533(6) . ?
C14 C15 1.521(6) . ?
C14 C16 1.533(6) . ?
C14 C17 1.530(6) . ?
C18 C19 1.430(5) . ?
C19 C20 1.395(6) . ?
C19 C22 1.536(5) . ?
C20 C21 1.392(5) . ?
C21 C26 1.525(5) . ?
C22 C23 1.533(7) . ?
C22 C24 1.539(7) . ?
C22 C25 1.534(6) . ?
C26 C27 1.532(6) . ?
C26 C28 1.541(6) . ?
C26 C29 1.518(7) . ?
C30 C31 1.395(5) . ?
C30 C47 1.465(6) . ?
C31 C32 1.372(6) . ?
C32 C33 1.379(6) . ?
C33 C34 1.399(5) . ?
C34 C35 1.460(6) . ?
C35 C36 1.410(6) . ?
C36 C37 1.404(6) . ?
C36 C39 1.548(6) . ?
C37 C38 1.395(6) . ?
C38 C43 1.534(5) . ?
C39 C40 1.533(7) . ?
C39 C41 1.538(7) . ?
C39 C42 1.532(7) . ?
C43 C44 1.534(6) . ?
C43 C45 1.534(6) . ?
C43 C46 1.522(7) . ?
C47 C48 1.411(6) . ?
C48 C49 1.400(7) . ?
C48 C51 1.534(6) . ?
C49 C50 1.390(6) . ?
C50 C55 1.532(6) . ?
C51 C52 1.545(8) . ?
C51 C53 1.554(8) . ?
C51 C54 1.533(8) . ?
C55 C56 1.510(8) . ?
C55 C57 1.540(7) . ?
C55 C58 1.528(7) . ?
C59 C60 1.515(11) . ?
C61 C62 1.413(11) . ?
C63 C64 1.397(12) . ?
C65 C66 1.386(11) . ?
C67 C68 1.470(17) . ?
C68 C69 1.363(15) . ?
C68 C73 1.357(15) . ?
C69 C70 1.416(15) . ?
C70 C71 1.365(15) . ?
C71 C72 1.353(14) . ?
C72 C73 1.442(15) . ?
C74 C75 1.5099 . ?
C75 C76 1.4028 . ?
C75 C80 1.4034 . ?
C76 C77 1.3985 . ?
C77 C78 1.3989 . ?
C78 C79 1.3975 . ?
C79 C80 1.3991 . ?
C81 C82 1.5124 . ?
C82 C83 1.4018 . ?
C82 C87 1.4062 . ?
C83 C84 1.4003 . ?
C84 C85 1.4003 . ?
C85 C86 1.3954 . ?
C86 C87 1.4010 . ?
