#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306598.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_4306598
loop_
_publ_author_name
'Sudip Kumar Ghosh'
'Ranjan Patra'
'Sankar Prasad Rath'
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208016
INDIA
;
_publ_contact_author_email       sprath@iitk.ac.in
_publ_contact_author_fax         91-512-2597436
_publ_contact_author_name        'Sankar Prasad Rath'
_publ_contact_author_phone       91-512-2597251
_publ_section_title
;
Remarkably Bent, Ethane-Linked, Diiron(III) μ-Oxobisporphyrin: Synthesis,
Structure, Conformational Switching, and Photocatalytic Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10196
_journal_page_last               10198
_journal_paper_doi               10.1021/ic801423g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C76 H93 Fe2 N9 O'
_chemical_formula_weight         1260.29
_chemical_name_common            '[Fe(OEP-CH2-CH2-OEP)]2O, 3a'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.988(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.475(4)
_cell_length_b                   15.317(3)
_cell_length_c                   26.587(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     6659(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-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    0.1090
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33846
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         12001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                8288
_reflns_number_total             12001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801423g_si_002.cif
_cod_data_source_block           4sepb
_cod_database_code               4306598
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.06189(3) 0.41212(3) 0.234781(18) 0.01784(15) Uani 1 1 d . . .
Fe51 Fe -0.08033(3) 0.24997(3) 0.231975(18) 0.01769(15) Uani 1 1 d . . .
O1 O -0.01610(15) 0.33477(14) 0.21505(8) 0.0199(5) Uani 1 1 d . . .
N1 N 0.00222(18) 0.52564(17) 0.20961(10) 0.0186(6) Uani 1 1 d . . .
N2 N 0.12466(18) 0.41839(16) 0.17245(10) 0.0181(6) Uani 1 1 d . . .
N3 N 0.16212(19) 0.34325(18) 0.26926(11) 0.0212(7) Uani 1 1 d . . .
N4 N 0.04580(18) 0.45686(17) 0.30633(10) 0.0192(7) Uani 1 1 d . . .
N51 N -0.19716(18) 0.30189(17) 0.22884(10) 0.0192(7) Uani 1 1 d . . .
N52 N -0.12133(18) 0.18348(17) 0.16552(10) 0.0191(7) Uani 1 1 d . . .
N53 N 0.00148(19) 0.14776(17) 0.24571(11) 0.0219(7) Uani 1 1 d . . .
N54 N -0.07662(18) 0.26538(17) 0.30945(11) 0.0185(7) Uani 1 1 d . . .
C1 C -0.0664(2) 0.5550(2) 0.22976(13) 0.0186(8) Uani 1 1 d . . .
C2 C -0.1156(2) 0.6084(2) 0.19212(13) 0.0209(8) Uani 1 1 d . . .
C3 C -0.0754(2) 0.6110(2) 0.15048(13) 0.0211(8) Uani 1 1 d . . .
C4 C -0.0034(2) 0.5573(2) 0.16127(13) 0.0218(8) Uani 1 1 d . . .
C5 C 0.0479(2) 0.5338(2) 0.12526(13) 0.0201(8) Uani 1 1 d . . .
H5A H 0.0432 0.5673 0.0950 0.024 Uiso 1 1 calc R . .
C6 C 0.1046(2) 0.4669(2) 0.12916(13) 0.0212(8) Uani 1 1 d . . .
C7 C 0.1422(2) 0.4313(2) 0.08768(13) 0.0220(8) Uani 1 1 d . . .
C8 C 0.1831(2) 0.3583(2) 0.10559(13) 0.0215(8) Uani 1 1 d . . .
C9 C 0.1738(2) 0.3521(2) 0.15861(13) 0.0195(8) Uani 1 1 d . . .
C10 C 0.2147(2) 0.2933(2) 0.19263(13) 0.0228(8) Uani 1 1 d . . .
H10A H 0.2470 0.2500 0.1789 0.027 Uiso 1 1 calc R . .
C11 C 0.2129(2) 0.2917(2) 0.24466(13) 0.0196(8) Uani 1 1 d . . .
C12 C 0.2678(2) 0.2429(2) 0.28089(14) 0.0221(8) Uani 1 1 d . . .
C13 C 0.2493(2) 0.2654(2) 0.32744(13) 0.0215(8) Uani 1 1 d . . .
C14 C 0.1836(2) 0.3275(2) 0.32002(13) 0.0189(8) Uani 1 1 d . . .
C15 C 0.1484(2) 0.3699(2) 0.35792(13) 0.0213(8) Uani 1 1 d . . .
H15A H 0.1681 0.3539 0.3917 0.026 Uiso 1 1 calc R . .
C16 C 0.0879(2) 0.4328(2) 0.35209(13) 0.0189(8) Uani 1 1 d . . .
C17 C 0.0582(2) 0.4797(2) 0.39245(13) 0.0206(8) Uani 1 1 d . . .
C18 C -0.0059(2) 0.5291(2) 0.37145(13) 0.0205(8) Uani 1 1 d . . .
C19 C -0.0157(2) 0.5121(2) 0.31739(13) 0.0207(8) Uani 1 1 d . . .
C20 C -0.0790(2) 0.5412(2) 0.28067(13) 0.0203(8) Uani 1 1 d . . .
C21 C -0.1936(2) 0.6585(2) 0.19583(14) 0.0259(9) Uani 1 1 d . . .
H21A H -0.1909 0.7153 0.1783 0.031 Uiso 1 1 calc R . .
H21B H -0.1986 0.6704 0.2319 0.031 Uiso 1 1 calc R . .
C22 C -0.2693(2) 0.6083(2) 0.17227(15) 0.0312(10) Uani 1 1 d . . .
H22A H -0.3186 0.6418 0.1768 0.047 Uiso 1 1 calc R . .
H22B H -0.2715 0.5515 0.1889 0.047 Uiso 1 1 calc R . .
H22C H -0.2663 0.5997 0.1360 0.047 Uiso 1 1 calc R . .
C23 C -0.1002(2) 0.6577(2) 0.10142(14) 0.0272(9) Uani 1 1 d . . .
H23A H -0.1595 0.6704 0.0985 0.033 Uiso 1 1 calc R . .
H23B H -0.0906 0.6188 0.0730 0.033 Uiso 1 1 calc R . .
C24 C -0.0544(3) 0.7419(2) 0.09678(15) 0.0377(11) Uani 1 1 d . . .
H24A H -0.0739 0.7699 0.0644 0.057 Uiso 1 1 calc R . .
H24B H 0.0042 0.7295 0.0981 0.057 Uiso 1 1 calc R . .
H24C H -0.0637 0.7808 0.1247 0.057 Uiso 1 1 calc R . .
C25 C 0.1370(3) 0.4667(2) 0.03473(13) 0.0283(9) Uani 1 1 d . . .
H25A H 0.0861 0.5013 0.0275 0.034 Uiso 1 1 calc R . .
H25B H 0.1337 0.4174 0.0105 0.034 Uiso 1 1 calc R . .
C26 C 0.2094(3) 0.5237(3) 0.02633(16) 0.0421(11) Uani 1 1 d . . .
H26A H 0.2041 0.5428 -0.0091 0.063 Uiso 1 1 calc R . .
H26B H 0.2601 0.4903 0.0341 0.063 Uiso 1 1 calc R . .
H26C H 0.2108 0.5749 0.0485 0.063 Uiso 1 1 calc R . .
C27 C 0.2236(2) 0.2908(2) 0.07599(14) 0.0272(9) Uani 1 1 d . . .
H27A H 0.2714 0.2660 0.0974 0.033 Uiso 1 1 calc R . .
H27B H 0.2432 0.3185 0.0461 0.033 Uiso 1 1 calc R . .
C28 C 0.1634(3) 0.2174(2) 0.05858(16) 0.0352(10) Uani 1 1 d . . .
H28A H 0.1910 0.1733 0.0401 0.053 Uiso 1 1 calc R . .
H28B H 0.1171 0.2416 0.0363 0.053 Uiso 1 1 calc R . .
H28C H 0.1435 0.1905 0.0882 0.053 Uiso 1 1 calc R . .
C29 C 0.3363(2) 0.1861(2) 0.26781(14) 0.0275(9) Uani 1 1 d . . .
H29A H 0.3192 0.1566 0.2351 0.033 Uiso 1 1 calc R . .
H29B H 0.3475 0.1405 0.2941 0.033 Uiso 1 1 calc R . .
C30 C 0.4146(3) 0.2378(3) 0.26379(18) 0.0425(11) Uani 1 1 d . . .
H30A H 0.4575 0.1980 0.2553 0.064 Uiso 1 1 calc R . .
H30B H 0.4324 0.2663 0.2963 0.064 Uiso 1 1 calc R . .
H30C H 0.4041 0.2822 0.2373 0.064 Uiso 1 1 calc R . .
C31 C 0.2918(2) 0.2379(2) 0.37837(14) 0.0261(9) Uani 1 1 d . . .
H31A H 0.3268 0.1867 0.3737 0.031 Uiso 1 1 calc R . .
H31B H 0.2502 0.2197 0.4001 0.031 Uiso 1 1 calc R . .
C32 C 0.3446(3) 0.3099(2) 0.40541(15) 0.0324(10) Uani 1 1 d . . .
H32A H 0.3755 0.2862 0.4362 0.049 Uiso 1 1 calc R . .
H32B H 0.3095 0.3576 0.4145 0.049 Uiso 1 1 calc R . .
H32C H 0.3828 0.3321 0.3829 0.049 Uiso 1 1 calc R . .
C33 C 0.0957(2) 0.4767(2) 0.44641(13) 0.0251(9) Uani 1 1 d . . .
H33A H 0.1025 0.4149 0.4570 0.030 Uiso 1 1 calc R . .
H33B H 0.0577 0.5044 0.4678 0.030 Uiso 1 1 calc R . .
C34 C 0.1784(2) 0.5223(2) 0.45588(14) 0.0279(9) Uani 1 1 d . . .
H34A H 0.1987 0.5194 0.4920 0.042 Uiso 1 1 calc R . .
H34B H 0.1723 0.5835 0.4454 0.042 Uiso 1 1 calc R . .
H34C H 0.2173 0.4933 0.4363 0.042 Uiso 1 1 calc R . .
C35 C -0.0481(2) 0.5980(2) 0.39914(14) 0.0266(9) Uani 1 1 d . . .
H35A H -0.0652 0.5723 0.4304 0.032 Uiso 1 1 calc R . .
H35B H -0.0980 0.6174 0.3775 0.032 Uiso 1 1 calc R . .
C36 C 0.0060(3) 0.6767(2) 0.41329(15) 0.0348(10) Uani 1 1 d . . .
H36A H -0.0252 0.7208 0.4296 0.052 Uiso 1 1 calc R . .
H36B H 0.0245 0.7014 0.3827 0.052 Uiso 1 1 calc R . .
H36C H 0.0535 0.6587 0.4368 0.052 Uiso 1 1 calc R . .
C37 C -0.1653(2) 0.5486(2) 0.29573(13) 0.0207(8) Uani 1 1 d . . .
H37A H -0.2050 0.5483 0.2646 0.025 Uiso 1 1 calc R . .
H37B H -0.1705 0.6054 0.3129 0.025 Uiso 1 1 calc R . .
C38 C -0.1877(2) 0.4747(2) 0.33115(13) 0.0208(8) Uani 1 1 d . . .
H38A H -0.1526 0.4791 0.3640 0.025 Uiso 1 1 calc R . .
H38B H -0.2453 0.4817 0.3376 0.025 Uiso 1 1 calc R . .
C51 C -0.2207(2) 0.3650(2) 0.26141(13) 0.0188(8) Uani 1 1 d . . .
C52 C -0.3019(2) 0.3989(2) 0.24073(13) 0.0213(8) Uani 1 1 d . . .
C53 C -0.3247(2) 0.3533(2) 0.19757(13) 0.0215(8) Uani 1 1 d . . .
C54 C -0.2586(2) 0.2963(2) 0.18931(13) 0.0189(8) Uani 1 1 d . . .
C55 C -0.2562(2) 0.2469(2) 0.14554(13) 0.0199(8) Uani 1 1 d . . .
H55A H -0.3039 0.2476 0.1216 0.024 Uiso 1 1 calc R . .
C56 C -0.1916(2) 0.1971(2) 0.13351(13) 0.0208(8) Uani 1 1 d . . .
C57 C -0.1863(2) 0.1573(2) 0.08458(13) 0.0222(8) Uani 1 1 d . . .
C58 C -0.1103(2) 0.1210(2) 0.08739(13) 0.0234(8) Uani 1 1 d . . .
C59 C -0.0713(2) 0.1354(2) 0.13831(13) 0.0213(8) Uani 1 1 d . . .
C60 C 0.0023(2) 0.0997(2) 0.15845(13) 0.0238(8) Uani 1 1 d . . .
H60A H 0.0337 0.0715 0.1355 0.029 Uiso 1 1 calc R . .
C61 C 0.0353(2) 0.1011(2) 0.20941(13) 0.0209(8) Uani 1 1 d . . .
C62 C 0.1026(2) 0.0492(2) 0.23211(13) 0.0238(9) Uani 1 1 d . . .
C63 C 0.1104(2) 0.0652(2) 0.28301(14) 0.0228(8) Uani 1 1 d . . .
C64 C 0.0471(2) 0.1277(2) 0.29067(14) 0.0225(8) Uani 1 1 d . . .
C65 C 0.0342(2) 0.1624(2) 0.33682(14) 0.0230(8) Uani 1 1 d . . .
H65A H 0.0684 0.1413 0.3656 0.028 Uiso 1 1 calc R . .
C66 C -0.0233(2) 0.2249(2) 0.34598(13) 0.0211(8) Uani 1 1 d . . .
C67 C -0.0341(2) 0.2589(2) 0.39494(13) 0.0217(8) Uani 1 1 d . . .
C68 C -0.0916(2) 0.3230(2) 0.38794(13) 0.0207(8) Uani 1 1 d . . .
C69 C -0.1165(2) 0.3289(2) 0.33342(12) 0.0175(8) Uani 1 1 d . . .
C70 C -0.1766(2) 0.3853(2) 0.30803(13) 0.0183(8) Uani 1 1 d . . .
C71 C -0.3587(2) 0.4576(2) 0.26496(13) 0.0240(8) Uani 1 1 d . . .
H71A H -0.4011 0.4806 0.2387 0.029 Uiso 1 1 calc R . .
H71B H -0.3277 0.5078 0.2810 0.029 Uiso 1 1 calc R . .
C72 C -0.3995(3) 0.4083(2) 0.30482(15) 0.0314(9) Uani 1 1 d . . .
H72A H -0.4386 0.4467 0.3189 0.047 Uiso 1 1 calc R . .
H72B H -0.3578 0.3891 0.3320 0.047 Uiso 1 1 calc R . .
H72C H -0.4283 0.3572 0.2892 0.047 Uiso 1 1 calc R . .
C73 C -0.4041(2) 0.3589(2) 0.16344(14) 0.0296(9) Uani 1 1 d . . .
H73A H -0.4476 0.3773 0.1838 0.036 Uiso 1 1 calc R . .
H73B H -0.4184 0.3000 0.1498 0.036 Uiso 1 1 calc R . .
C74 C -0.4024(3) 0.4223(3) 0.11916(15) 0.0374(10) Uani 1 1 d . . .
H74A H -0.4548 0.4200 0.0974 0.056 Uiso 1 1 calc R . .
H74B H -0.3582 0.4059 0.0994 0.056 Uiso 1 1 calc R . .
H74C H -0.3929 0.4817 0.1323 0.056 Uiso 1 1 calc R . .
C75 C -0.2516(2) 0.1607(2) 0.04022(13) 0.0275(9) Uani 1 1 d . . .
H75A H -0.3045 0.1440 0.0517 0.033 Uiso 1 1 calc R . .
H75B H -0.2389 0.1173 0.0147 0.033 Uiso 1 1 calc R . .
C76 C -0.2608(3) 0.2506(2) 0.01502(14) 0.0330(10) Uani 1 1 d . . .
H76A H -0.3050 0.2488 -0.0132 0.050 Uiso 1 1 calc R . .
H76B H -0.2095 0.2666 0.0022 0.050 Uiso 1 1 calc R . .
H76C H -0.2738 0.2940 0.0399 0.050 Uiso 1 1 calc R . .
C77 C -0.0728(3) 0.0732(2) 0.04687(14) 0.0274(9) Uani 1 1 d . . .
H77A H -0.0134 0.0855 0.0505 0.033 Uiso 1 1 calc R . .
H77B H -0.0969 0.0953 0.0133 0.033 Uiso 1 1 calc R . .
C78 C -0.0857(3) -0.0250(2) 0.04884(16) 0.0405(11) Uani 1 1 d . . .
H78A H -0.0627 -0.0527 0.0206 0.061 Uiso 1 1 calc R . .
H78B H -0.1444 -0.0376 0.0463 0.061 Uiso 1 1 calc R . .
H78C H -0.0585 -0.0479 0.0809 0.061 Uiso 1 1 calc R . .
C79 C 0.1513(3) -0.0130(2) 0.20381(14) 0.0290(9) Uani 1 1 d . . .
H79A H 0.1130 -0.0517 0.1826 0.035 Uiso 1 1 calc R . .
H79B H 0.1853 -0.0500 0.2286 0.035 Uiso 1 1 calc R . .
C80 C 0.2064(3) 0.0322(3) 0.17014(17) 0.0404(11) Uani 1 1 d . . .
H80A H 0.2258 -0.0105 0.1468 0.061 Uiso 1 1 calc R . .
H80B H 0.2533 0.0579 0.1912 0.061 Uiso 1 1 calc R . .
H80C H 0.1757 0.0783 0.1506 0.061 Uiso 1 1 calc R . .
C81 C 0.1678(2) 0.0242(2) 0.32417(14) 0.0274(9) Uani 1 1 d . . .
H81A H 0.1893 0.0697 0.3487 0.033 Uiso 1 1 calc R . .
H81B H 0.2147 -0.0015 0.3093 0.033 Uiso 1 1 calc R . .
C82 C 0.1256(3) -0.0471(3) 0.35203(15) 0.0340(10) Uani 1 1 d . . .
H82A H 0.1638 -0.0697 0.3802 0.051 Uiso 1 1 calc R . .
H82B H 0.1085 -0.0948 0.3285 0.051 Uiso 1 1 calc R . .
H82C H 0.0775 -0.0226 0.3652 0.051 Uiso 1 1 calc R . .
C83 C 0.0086(2) 0.2244(2) 0.44404(14) 0.0282(9) Uani 1 1 d . . .
H83A H 0.0131 0.2718 0.4695 0.034 Uiso 1 1 calc R . .
H83B H 0.0647 0.2064 0.4389 0.034 Uiso 1 1 calc R . .
C84 C -0.0349(3) 0.1475(3) 0.46463(17) 0.0532(14) Uani 1 1 d . . .
H84A H -0.0030 0.1264 0.4958 0.080 Uiso 1 1 calc R . .
H84B H -0.0406 0.1005 0.4394 0.080 Uiso 1 1 calc R . .
H84C H -0.0892 0.1658 0.4721 0.080 Uiso 1 1 calc R . .
C85 C -0.1322(2) 0.3618(2) 0.43073(13) 0.0245(9) Uani 1 1 d . . .
H85A H -0.1341 0.4261 0.4272 0.029 Uiso 1 1 calc R . .
H85B H -0.0996 0.3475 0.4635 0.029 Uiso 1 1 calc R . .
C86 C -0.2186(3) 0.3264(3) 0.43035(15) 0.0360(10) Uani 1 1 d . . .
H86A H -0.2415 0.3470 0.4606 0.054 Uiso 1 1 calc R . .
H86B H -0.2172 0.2625 0.4303 0.054 Uiso 1 1 calc R . .
H86C H -0.2528 0.3471 0.3999 0.054 Uiso 1 1 calc R . .
N1S N 0.0337(3) 0.6679(3) -0.00548(17) 0.0521(11) Uani 1 1 d . . .
C1S C 0.0747(3) 0.6392(3) -0.09436(16) 0.0540(15) Uani 1 1 d . . .
H1S1 H 0.1272 0.6676 -0.0973 0.081 Uiso 1 1 calc R . .
H1S2 H 0.0330 0.6623 -0.1205 0.081 Uiso 1 1 calc R . .
H1S3 H 0.0801 0.5761 -0.0989 0.081 Uiso 1 1 calc R . .
C2S C 0.0506(3) 0.6565(3) -0.04489(18) 0.0368(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N2 102.07(11) . . ?
O1 Fe1 N1 99.60(11) . . ?
N2 Fe1 N1 88.04(11) . . ?
O1 Fe1 N4 108.84(11) . . ?
N2 Fe1 N4 149.02(11) . . ?
N1 Fe1 N4 84.84(11) . . ?
O1 Fe1 N3 107.39(11) . . ?
N2 Fe1 N3 85.91(12) . . ?
N1 Fe1 N3 153.01(11) . . ?
N4 Fe1 N3 86.92(11) . . ?
O1 Fe51 N54 102.92(11) . . ?
O1 Fe51 N53 101.75(12) . . ?
N54 Fe51 N53 88.33(11) . . ?
O1 Fe51 N51 106.81(11) . . ?
N54 Fe51 N51 84.90(11) . . ?
N53 Fe51 N51 151.44(12) . . ?
O1 Fe51 N52 106.63(11) . . ?
N54 Fe51 N52 150.44(11) . . ?
N53 Fe51 N52 85.22(11) . . ?
N51 Fe51 N52 87.12(11) . . ?
Fe51 O1 Fe1 147.93(14) . . ?
C4 N1 C1 106.5(3) . . ?
C4 N1 Fe1 125.3(2) . . ?
C1 N1 Fe1 121.8(2) . . ?
C9 N2 C6 105.3(3) . . ?
C9 N2 Fe1 123.4(2) . . ?
C6 N2 Fe1 127.2(2) . . ?
C11 N3 C14 105.5(3) . . ?
C11 N3 Fe1 125.4(2) . . ?
C14 N3 Fe1 128.2(2) . . ?
C16 N4 C19 106.3(3) . . ?
C16 N4 Fe1 128.1(2) . . ?
C19 N4 Fe1 125.4(2) . . ?
C54 N51 C51 106.6(3) . . ?
C54 N51 Fe51 127.0(2) . . ?
C51 N51 Fe51 124.9(2) . . ?
C56 N52 C59 105.7(3) . . ?
C56 N52 Fe51 128.1(2) . . ?
C59 N52 Fe51 123.8(2) . . ?
C64 N53 C61 105.7(3) . . ?
C64 N53 Fe51 127.0(2) . . ?
C61 N53 Fe51 125.5(2) . . ?
C69 N54 C66 107.0(3) . . ?
C69 N54 Fe51 125.8(2) . . ?
C66 N54 Fe51 126.3(2) . . ?
N1 C1 C20 123.1(3) . . ?
N1 C1 C2 109.2(3) . . ?
C20 C1 C2 127.4(3) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 C21 122.8(3) . . ?
C1 C2 C21 130.3(3) . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 C23 127.9(3) . . ?
C4 C3 C23 125.1(3) . . ?
N1 C4 C5 125.1(3) . . ?
N1 C4 C3 110.5(3) . . ?
C5 C4 C3 124.1(3) . . ?
C6 C5 C4 126.8(3) . . ?
C6 C5 H5A 116.6 . . ?
C4 C5 H5A 116.6 . . ?
N2 C6 C5 123.7(3) . . ?
N2 C6 C7 110.8(3) . . ?
C5 C6 C7 125.1(3) . . ?
C8 C7 C6 106.5(3) . . ?
C8 C7 C25 126.5(3) . . ?
C6 C7 C25 127.0(3) . . ?
C7 C8 C9 106.8(3) . . ?
C7 C8 C27 127.9(3) . . ?
C9 C8 C27 125.0(3) . . ?
N2 C9 C10 123.9(3) . . ?
N2 C9 C8 110.5(3) . . ?
C10 C9 C8 125.3(3) . . ?
C11 C10 C9 126.3(3) . . ?
C11 C10 H10A 116.9 . . ?
C9 C10 H10A 116.9 . . ?
N3 C11 C10 123.6(3) . . ?
N3 C11 C12 110.3(3) . . ?
C10 C11 C12 125.8(3) . . ?
C13 C12 C11 106.6(3) . . ?
C13 C12 C29 128.2(3) . . ?
C11 C12 C29 124.9(3) . . ?
C12 C13 C14 107.0(3) . . ?
C12 C13 C31 128.2(3) . . ?
C14 C13 C31 124.6(3) . . ?
N3 C14 C15 123.5(3) . . ?
N3 C14 C13 110.5(3) . . ?
C15 C14 C13 125.9(3) . . ?
C16 C15 C14 127.3(3) . . ?
C16 C15 H15A 116.3 . . ?
C14 C15 H15A 116.3 . . ?
N4 C16 C15 124.4(3) . . ?
N4 C16 C17 110.4(3) . . ?
C15 C16 C17 125.2(3) . . ?
C18 C17 C16 106.9(3) . . ?
C18 C17 C33 128.4(3) . . ?
C16 C17 C33 124.6(3) . . ?
C17 C18 C19 107.1(3) . . ?
C17 C18 C35 124.8(3) . . ?
C19 C18 C35 127.5(3) . . ?
N4 C19 C20 123.1(3) . . ?
N4 C19 C18 109.0(3) . . ?
C20 C19 C18 127.7(3) . . ?
C1 C20 C19 121.9(3) . . ?
C1 C20 C37 119.4(3) . . ?
C19 C20 C37 118.4(3) . . ?
C2 C21 C22 112.0(3) . . ?
C2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 113.1(3) . . ?
C3 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C3 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
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 112.9(3) . . ?
C7 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C7 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 110.5(3) . . ?
C8 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C8 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
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 112.4(3) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
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 113.4(3) . . ?
C13 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C13 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
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 113.7(3) . . ?
C17 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.7(3) . . ?
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 . . ?
C20 C37 C38 113.8(3) . . ?
C20 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C20 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C70 C38 C37 111.3(3) . . ?
C70 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C70 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N51 C51 C70 123.8(3) . . ?
N51 C51 C52 108.8(3) . . ?
C70 C51 C52 127.1(3) . . ?
C53 C52 C51 106.3(3) . . ?
C53 C52 C71 123.3(3) . . ?
C51 C52 C71 129.4(3) . . ?
C52 C53 C54 107.7(3) . . ?
C52 C53 C73 127.9(3) . . ?
C54 C53 C73 124.3(3) . . ?
N51 C54 C55 125.6(3) . . ?
N51 C54 C53 110.4(3) . . ?
C55 C54 C53 123.9(3) . . ?
C56 C55 C54 126.6(3) . . ?
C56 C55 H55A 116.7 . . ?
C54 C55 H55A 116.7 . . ?
N52 C56 C55 124.0(3) . . ?
N52 C56 C57 110.8(3) . . ?
C55 C56 C57 125.0(3) . . ?
C58 C57 C56 106.1(3) . . ?
C58 C57 C75 128.6(3) . . ?
C56 C57 C75 125.2(3) . . ?
C57 C58 C59 106.9(3) . . ?
C57 C58 C77 128.1(3) . . ?
C59 C58 C77 125.1(3) . . ?
N52 C59 C60 124.3(3) . . ?
N52 C59 C58 110.4(3) . . ?
C60 C59 C58 125.0(3) . . ?
C59 C60 C61 126.2(3) . . ?
C59 C60 H60A 116.9 . . ?
C61 C60 H60A 116.9 . . ?
N53 C61 C60 123.2(3) . . ?
N53 C61 C62 110.6(3) . . ?
C60 C61 C62 126.0(3) . . ?
C63 C62 C61 107.0(3) . . ?
C63 C62 C79 128.1(3) . . ?
C61 C62 C79 124.8(3) . . ?
C62 C63 C64 106.0(3) . . ?
C62 C63 C81 128.7(3) . . ?
C64 C63 C81 125.3(3) . . ?
N53 C64 C65 124.3(3) . . ?
N53 C64 C63 110.8(3) . . ?
C65 C64 C63 124.9(3) . . ?
C64 C65 C66 127.2(3) . . ?
C64 C65 H65A 116.4 . . ?
C66 C65 H65A 116.4 . . ?
N54 C66 C65 125.2(3) . . ?
N54 C66 C67 109.8(3) . . ?
C65 C66 C67 124.9(3) . . ?
C68 C67 C66 107.4(3) . . ?
C68 C67 C83 128.1(3) . . ?
C66 C67 C83 124.5(3) . . ?
C67 C68 C69 106.7(3) . . ?
C67 C68 C85 123.1(3) . . ?
C69 C68 C85 128.7(3) . . ?
N54 C69 C70 123.7(3) . . ?
N54 C69 C68 108.8(3) . . ?
C70 C69 C68 127.3(3) . . ?
C51 C70 C69 123.0(3) . . ?
C51 C70 C38 119.0(3) . . ?
C69 C70 C38 117.8(3) . . ?
C52 C71 C72 110.6(3) . . ?
C52 C71 H71A 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C52 C71 H71B 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 113.9(3) . . ?
C53 C73 H73A 108.8 . . ?
C74 C73 H73A 108.8 . . ?
C53 C73 H73B 108.8 . . ?
C74 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C57 C75 C76 113.5(3) . . ?
C57 C75 H75A 108.9 . . ?
C76 C75 H75A 108.9 . . ?
C57 C75 H75B 108.9 . . ?
C76 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C77 C78 112.8(3) . . ?
C58 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C58 C77 H77B 109.0 . . ?
C78 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 113.6(3) . . ?
C62 C79 H79A 108.8 . . ?
C80 C79 H79A 108.8 . . ?
C62 C79 H79B 108.8 . . ?
C80 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 C82 111.7(3) . . ?
C63 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
C63 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 113.3(3) . . ?
C67 C83 H83A 108.9 . . ?
C84 C83 H83A 108.9 . . ?
C67 C83 H83B 108.9 . . ?
C84 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 110.8(3) . . ?
C68 C85 H85A 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C68 C85 H85B 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 177.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.779(2) . ?
Fe1 N2 2.060(3) . ?
Fe1 N1 2.068(3) . ?
Fe1 N4 2.069(3) . ?
Fe1 N3 2.076(3) . ?
Fe51 O1 1.768(2) . ?
Fe51 N54 2.067(3) . ?
Fe51 N53 2.069(3) . ?
Fe51 N51 2.075(3) . ?
Fe51 N52 2.080(3) . ?
N1 C4 1.366(4) . ?
N1 C1 1.383(4) . ?
N2 C9 1.376(4) . ?
N2 C6 1.376(4) . ?
N3 C11 1.373(4) . ?
N3 C14 1.374(4) . ?
N4 C16 1.376(4) . ?
N4 C19 1.378(5) . ?
N51 C54 1.370(4) . ?
N51 C51 1.384(4) . ?
N52 C56 1.367(4) . ?
N52 C59 1.374(5) . ?
N53 C64 1.367(4) . ?
N53 C61 1.372(4) . ?
N54 C69 1.374(4) . ?
N54 C66 1.375(4) . ?
C1 C20 1.410(5) . ?
C1 C2 1.460(5) . ?
C2 C3 1.358(5) . ?
C2 C21 1.510(5) . ?
C3 C4 1.443(5) . ?
C3 C23 1.500(5) . ?
C4 C5 1.399(5) . ?
C5 C6 1.382(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.437(5) . ?
C7 C8 1.361(5) . ?
C7 C25 1.501(5) . ?
C8 C9 1.440(5) . ?
C8 C27 1.504(5) . ?
C9 C10 1.392(5) . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.446(5) . ?
C12 C13 1.354(5) . ?
C12 C29 1.499(5) . ?
C13 C14 1.437(5) . ?
C13 C31 1.507(5) . ?
C14 C15 1.384(5) . ?
C15 C16 1.381(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.427(5) . ?
C17 C18 1.362(5) . ?
C17 C33 1.492(5) . ?
C18 C19 1.451(5) . ?
C18 C35 1.504(5) . ?
C19 C20 1.412(5) . ?
C20 C37 1.527(5) . ?
C21 C22 1.533(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.506(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.519(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.546(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C70 1.522(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C51 C70 1.394(5) . ?
C51 C52 1.476(5) . ?
C52 C53 1.356(5) . ?
C52 C71 1.499(5) . ?
C53 C54 1.434(5) . ?
C53 C73 1.500(5) . ?
C54 C55 1.393(5) . ?
C55 C56 1.379(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.449(5) . ?
C57 C58 1.363(5) . ?
C57 C75 1.498(5) . ?
C58 C59 1.443(5) . ?
C58 C77 1.497(5) . ?
C59 C60 1.378(5) . ?
C60 C61 1.397(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.437(5) . ?
C62 C63 1.366(5) . ?
C62 C79 1.504(5) . ?
C63 C64 1.448(5) . ?
C63 C81 1.495(5) . ?
C64 C65 1.377(5) . ?
C65 C66 1.389(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.432(5) . ?
C67 C68 1.361(5) . ?
C67 C83 1.501(5) . ?
C68 C69 1.461(5) . ?
C68 C85 1.510(5) . ?
C69 C70 1.420(5) . ?
C71 C72 1.523(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.529(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.531(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.521(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.517(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.533(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.515(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.522(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N1S C2S 1.130(6) . ?
C1S C2S 1.443(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
