#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304890.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_4304890
loop_
_publ_author_name
'Jianfeng Li'
'Smitha M. Nair'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
Relative Axial Ligand Orientation in Bis(imidazole)iron(II) Porphyrinates:
Are "Picket Fence" Derivatives Different?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3841
_journal_page_last               3850
_journal_paper_doi               10.1021/ic702498c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C72 H76 Fe N12 O4, C4 H6 N2'
_chemical_formula_sum            'C76 H82 Fe N14 O4'
_chemical_formula_weight         1311.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 103.7820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2358(3)
_cell_length_b                   19.2487(5)
_cell_length_c                   27.4149(6)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.19
_cell_volume                     6783.5(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2005; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)/enCIFer (CCDC, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker x8-ApexII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69821
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2004) SADABS, University of Göttingen, Germany'
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         16877
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0585
_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)+(0.0764P)²+6.6032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                12814
_reflns_number_total             16877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702498c-file012_1.cif
_cod_data_source_block           '[Fe(TpivPP))(1-MeIm)2]'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304890
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 0.76533(2) 0.832782(15) 0.121421(11) 0.01485(8) Uani 1 1 d . . .
N1 N 0.83365(14) 0.81353(9) 0.19318(6) 0.0170(3) Uani 1 1 d . . .
N2 N 0.90415(14) 0.83135(9) 0.10485(6) 0.0166(3) Uani 1 1 d . . .
N3 N 0.69771(14) 0.85205(9) 0.04975(6) 0.0168(3) Uani 1 1 d . . .
N4 N 0.62718(14) 0.83443(9) 0.13825(6) 0.0165(3) Uani 1 1 d . . .
N5 N 0.74819(14) 0.73126(10) 0.10704(7) 0.0196(4) Uani 1 1 d . . .
N6 N 0.71099(17) 0.63060(11) 0.06848(8) 0.0277(4) Uani 1 1 d . . .
N7 N 0.77629(14) 0.93451(9) 0.13503(6) 0.0172(3) Uani 1 1 d . . .
N8 N 0.72842(15) 1.04287(10) 0.14244(7) 0.0210(4) Uani 1 1 d . . .
N9 N 1.11976(17) 0.67358(11) 0.20830(8) 0.0271(4) Uani 1 1 d . . .
H9 H 1.064(3) 0.6824(17) 0.1946(12) 0.033(9) Uiso 1 1 d . . .
N10 N 0.92038(17) 0.75834(11) -0.04613(7) 0.0246(4) Uani 1 1 d . . .
H10 H 0.909(2) 0.7527(16) -0.0188(12) 0.033(8) Uiso 1 1 d . . .
N11 N 0.35827(16) 0.75220(10) 0.03782(8) 0.0227(4) Uani 1 1 d . . .
H11 H 0.421(3) 0.7464(17) 0.0524(12) 0.039(9) Uiso 1 1 d . . .
N12 N 0.64594(17) 0.71106(12) 0.29378(8) 0.0281(4) Uani 1 1 d . . .
H12 H 0.678(2) 0.7065(16) 0.2701(11) 0.029(7) Uiso 1 1 d . . .
O1 O 1.23223(14) 0.58588(10) 0.23843(7) 0.0346(4) Uani 1 1 d . . .
O2 O 0.98689(17) 0.70221(11) -0.10415(7) 0.0383(5) Uani 1 1 d . . .
O3 O 0.20415(17) 0.69689(12) 0.02499(12) 0.0650(8) Uani 1 1 d . . .
O4 O 0.5533(2) 0.65212(13) 0.33966(9) 0.0557(7) Uani 1 1 d . . .
C(A1 C 0.78754(17) 0.81219(11) 0.23310(8) 0.0175(4) Uani 1 1 d . . .
C(A2 C 0.93808(16) 0.80196(11) 0.21389(8) 0.0178(4) Uani 1 1 d . . .
C(A3 C 0.99961(17) 0.81818(11) 0.13675(8) 0.0189(4) Uani 1 1 d . . .
C(A4 C 0.92607(17) 0.84566(11) 0.05914(8) 0.0182(4) Uani 1 1 d . . .
C(A5 C 0.74573(17) 0.86050(11) 0.01060(8) 0.0176(4) Uani 1 1 d . . .
C(A6 C 0.59273(17) 0.85752(11) 0.02824(8) 0.0180(4) Uani 1 1 d . . .
C(A7 C 0.53185(16) 0.84601(11) 0.10600(8) 0.0172(4) Uani 1 1 d . . .
C(A8 C 0.60792(17) 0.83264(11) 0.18544(8) 0.0183(4) Uani 1 1 d . . .
C(B1 C 0.86351(17) 0.79828(12) 0.27933(8) 0.0208(4) Uani 1 1 d . . .
H(B1 H 0.8508 0.7949 0.3119 0.025 Uiso 1 1 calc R . .
C(B2 C 0.95623(18) 0.79106(12) 0.26738(8) 0.0212(4) Uani 1 1 d . . .
H(B2 H 1.0210 0.7808 0.2899 0.025 Uiso 1 1 calc R . .
C(B3 C 1.08174(18) 0.82378(13) 0.11065(9) 0.0228(4) Uani 1 1 d . . .
H(B3 H 1.1539 0.8166 0.1245 0.027 Uiso 1 1 calc R . .
C(B4 C 1.03626(18) 0.84124(13) 0.06266(9) 0.0227(5) Uani 1 1 d . . .
H(B4 H 1.0704 0.8491 0.0363 0.027 Uiso 1 1 calc R . .
C(B5 C 0.66930(18) 0.86892(12) -0.03619(8) 0.0213(4) Uani 1 1 d . . .
H(B5 H 0.6827 0.8750 -0.0685 0.026 Uiso 1 1 calc R . .
C(B6 C 0.57496(18) 0.86658(12) -0.02534(8) 0.0214(4) Uani 1 1 d . . .
H(B6 H 0.5093 0.8702 -0.0486 0.026 Uiso 1 1 calc R . .
C(B7 C 0.45145(18) 0.85102(12) 0.13353(8) 0.0219(4) Uani 1 1 d . . .
H(B7 H 0.3794 0.8587 0.1198 0.026 Uiso 1 1 calc R . .
C(B8 C 0.49877(17) 0.84269(12) 0.18255(8) 0.0214(4) Uani 1 1 d . . .
H(B8 H 0.4663 0.8433 0.2099 0.026 Uiso 1 1 calc R . .
C(M1 C 1.01686(17) 0.80422(11) 0.18816(8) 0.0190(4) Uani 1 1 d . . .
C(M2 C 0.85281(17) 0.86023(11) 0.01478(8) 0.0184(4) Uani 1 1 d . . .
C(M3 C 0.51413(16) 0.85593(11) 0.05407(8) 0.0179(4) Uani 1 1 d . . .
C(M4 C 0.68252(17) 0.82386(11) 0.23052(8) 0.0186(4) Uani 1 1 d . . .
C1 C 0.7152(2) 0.70039(12) 0.06319(9) 0.0261(5) Uani 1 1 d . . .
H1 H 0.6968 0.7241 0.0319 0.031 Uiso 1 1 calc R . .
C2 C 0.7425(2) 0.61632(13) 0.11847(10) 0.0299(5) Uani 1 1 d . . .
H2 H 0.7474 0.5718 0.1339 0.036 Uiso 1 1 calc R . .
C3 C 0.7655(2) 0.67870(12) 0.14191(10) 0.0278(5) Uani 1 1 d . . .
H3 H 0.7898 0.6849 0.1771 0.033 Uiso 1 1 calc R . .
C4 C 0.6772(3) 0.58016(16) 0.02853(11) 0.0443(7) Uani 1 1 d . . .
H4A H 0.6121 0.5586 0.0318 0.066 Uiso 1 1 calc R . .
H4B H 0.7308 0.5443 0.0309 0.066 Uiso 1 1 calc R . .
H4C H 0.6660 0.6035 -0.0041 0.066 Uiso 1 1 calc R . .
C5 C 0.69682(18) 0.97682(12) 0.13347(8) 0.0207(4) Uani 1 1 d . . .
H5 H 0.6263 0.9623 0.1268 0.025 Uiso 1 1 calc R . .
C6 C 0.83404(18) 1.04316(12) 0.15017(9) 0.0244(5) Uani 1 1 d . . .
H6 H 0.8785 1.0825 0.1574 0.029 Uiso 1 1 calc R . .
C7 C 0.86343(18) 0.97576(12) 0.14553(8) 0.0220(4) Uani 1 1 d . . .
H7 H 0.9328 0.9601 0.1490 0.026 Uiso 1 1 calc R . .
C8 C 0.6614(2) 1.10302(13) 0.14019(10) 0.0291(5) Uani 1 1 d . . .
H8A H 0.6591 1.1288 0.1091 0.044 Uiso 1 1 calc R . .
H8B H 0.6888 1.1331 0.1691 0.044 Uiso 1 1 calc R . .
H8C H 0.5911 1.0878 0.1408 0.044 Uiso 1 1 calc R . .
C11 C 1.12738(17) 0.79777(13) 0.21739(8) 0.0214(4) Uani 1 1 d . . .
C12 C 1.17878(18) 0.73319(13) 0.22577(8) 0.0225(5) Uani 1 1 d . . .
C13 C 1.28388(19) 0.73075(14) 0.25075(9) 0.0271(5) Uani 1 1 d . . .
H13 H 1.3196 0.6876 0.2551 0.033 Uiso 1 1 calc R . .
C14 C 1.33607(19) 0.79126(15) 0.26914(9) 0.0300(5) Uani 1 1 d . . .
H14 H 1.4072 0.7891 0.2865 0.036 Uiso 1 1 calc R . .
C15 C 1.2859(2) 0.85477(15) 0.26249(10) 0.0328(6) Uani 1 1 d . . .
H15 H 1.3217 0.8959 0.2757 0.039 Uiso 1 1 calc R . .
C16 C 1.18237(19) 0.85754(14) 0.23621(9) 0.0285(5) Uani 1 1 d . . .
H16 H 1.1482 0.9013 0.2309 0.034 Uiso 1 1 calc R . .
C17 C 1.14578(19) 0.60501(13) 0.21637(8) 0.0252(5) Uani 1 1 d . . .
C18 C 1.0573(2) 0.55399(13) 0.19572(9) 0.0266(5) Uani 1 1 d . . .
C19 C 1.0130(2) 0.56669(15) 0.13924(9) 0.0325(6) Uani 1 1 d . . .
H19A H 1.0685 0.5609 0.1214 0.049 Uiso 1 1 calc R . .
H19B H 0.9852 0.6140 0.1341 0.049 Uiso 1 1 calc R . .
H19C H 0.9573 0.5332 0.1263 0.049 Uiso 1 1 calc R . .
C20 C 0.9703(2) 0.56318(14) 0.22394(9) 0.0301(5) Uani 1 1 d . . .
H20A H 0.9124 0.5320 0.2095 0.045 Uiso 1 1 calc R . .
H20B H 0.9459 0.6114 0.2207 0.045 Uiso 1 1 calc R . .
H20C H 0.9975 0.5519 0.2595 0.045 Uiso 1 1 calc R . .
C21 C 1.0997(2) 0.47997(15) 0.20381(11) 0.0387(6) Uani 1 1 d . . .
H21A H 1.1544 0.4736 0.1856 0.058 Uiso 1 1 calc R . .
H21B H 1.0433 0.4468 0.1913 0.058 Uiso 1 1 calc R . .
H21C H 1.1286 0.4720 0.2397 0.058 Uiso 1 1 calc R . .
C22 C 0.88842(17) 0.87865(12) -0.03169(8) 0.0196(4) Uani 1 1 d . . .
C23 C 0.91578(17) 0.82782(12) -0.06300(8) 0.0205(4) Uani 1 1 d . . .
C24 C 0.93533(18) 0.84713(13) -0.10914(8) 0.0244(5) Uani 1 1 d . . .
H24 H 0.9508 0.8128 -0.1311 0.029 Uiso 1 1 calc R . .
C25 C 0.93197(19) 0.91660(14) -0.12249(9) 0.0256(5) Uani 1 1 d . . .
H25 H 0.9446 0.9295 -0.1540 0.031 Uiso 1 1 calc R . .
C26 C 0.9106(2) 0.96755(14) -0.09090(9) 0.0279(5) Uani 1 1 d . . .
H26 H 0.9111 1.0152 -0.0999 0.034 Uiso 1 1 calc R . .
C27 C 0.88841(18) 0.94805(13) -0.04581(9) 0.0241(5) Uani 1 1 d . . .
H27 H 0.8729 0.9829 -0.0241 0.029 Uiso 1 1 calc R . .
C28 C 0.95626(19) 0.70098(13) -0.06550(8) 0.0246(5) Uani 1 1 d . . .
C29 C 0.9502(2) 0.63242(13) -0.03794(9) 0.0270(5) Uani 1 1 d . . .
C30 C 0.8465(3) 0.59922(19) -0.06450(12) 0.0491(8) Uani 1 1 d . . .
H30A H 0.8399 0.5537 -0.0496 0.074 Uiso 1 1 calc R . .
H30B H 0.8442 0.5936 -0.1003 0.074 Uiso 1 1 calc R . .
H30C H 0.7891 0.6292 -0.0606 0.074 Uiso 1 1 calc R . .
C31 C 0.9555(2) 0.64132(14) 0.01768(9) 0.0314(5) Uani 1 1 d . . .
H31A H 1.0209 0.6643 0.0340 0.047 Uiso 1 1 calc R . .
H31B H 0.9524 0.5956 0.0330 0.047 Uiso 1 1 calc R . .
H31C H 0.8968 0.6697 0.0219 0.047 Uiso 1 1 calc R . .
C32 C 1.0390(3) 0.58594(16) -0.04465(13) 0.0445(7) Uani 1 1 d . . .
H32A H 1.1056 0.6080 -0.0291 0.067 Uiso 1 1 calc R . .
H32B H 1.0341 0.5790 -0.0806 0.067 Uiso 1 1 calc R . .
H32C H 1.0344 0.5409 -0.0287 0.067 Uiso 1 1 calc R . .
C33 C 0.40512(17) 0.87010(12) 0.02500(8) 0.0187(4) Uani 1 1 d . . .
C34 C 0.32829(17) 0.81798(12) 0.01622(8) 0.0194(4) Uani 1 1 d . . .
C35 C 0.22827(17) 0.83252(12) -0.01166(8) 0.0214(4) Uani 1 1 d . . .
H35 H 0.1771 0.7969 -0.0181 0.026 Uiso 1 1 calc R . .
C36 C 0.20335(18) 0.89883(13) -0.03006(8) 0.0230(5) Uani 1 1 d . . .
H36 H 0.1347 0.9085 -0.0489 0.028 Uiso 1 1 calc R . .
C37 C 0.27724(18) 0.95142(13) -0.02143(8) 0.0229(5) Uani 1 1 d . . .
H37 H 0.2598 0.9969 -0.0341 0.027 Uiso 1 1 calc R . .
C38 C 0.37722(17) 0.93628(12) 0.00617(8) 0.0208(4) Uani 1 1 d . . .
H38 H 0.4280 0.9722 0.0124 0.025 Uiso 1 1 calc R . .
C39 C 0.2967(2) 0.69860(13) 0.04467(11) 0.0315(5) Uani 1 1 d . . .
C40 C 0.3493(3) 0.6394(2) 0.07914(14) 0.0545(4) Uani 1 1 d U . .
C41 C 0.3301(3) 0.57205(19) 0.04779(14) 0.0545(4) Uani 1 1 d U . .
H41A H 0.3603 0.5326 0.0688 0.082 Uiso 1 1 calc R . .
H41B H 0.3627 0.5760 0.0193 0.082 Uiso 1 1 calc R . .
H41C H 0.2551 0.5648 0.0353 0.082 Uiso 1 1 calc R . .
C42 C 0.2971(3) 0.63699(19) 0.12226(14) 0.0545(4) Uani 1 1 d U . .
H42A H 0.3236 0.5972 0.1438 0.082 Uiso 1 1 calc R . .
H42B H 0.2218 0.6322 0.1092 0.082 Uiso 1 1 calc R . .
H42C H 0.3120 0.6800 0.1418 0.082 Uiso 1 1 calc R . .
C43 C 0.4655(3) 0.64676(19) 0.09928(15) 0.0545(4) Uani 1 1 d U . .
H43A H 0.4803 0.6897 0.1189 0.082 Uiso 1 1 calc R . .
H43B H 0.4994 0.6485 0.0712 0.082 Uiso 1 1 calc R . .
H43C H 0.4920 0.6069 0.1208 0.082 Uiso 1 1 calc R . .
C44 C 0.64993(17) 0.83433(13) 0.27859(8) 0.0215(4) Uani 1 1 d . . .
C45 C 0.63423(18) 0.77934(13) 0.30967(8) 0.0246(5) Uani 1 1 d . . .
C46 C 0.6080(2) 0.79364(16) 0.35525(9) 0.0332(6) Uani 1 1 d . . .
H46 H 0.5997 0.7567 0.3769 0.040 Uiso 1 1 calc R . .
C47 C 0.5944(2) 0.86112(18) 0.36861(10) 0.0383(7) Uani 1 1 d . . .
H47 H 0.5762 0.8703 0.3995 0.046 Uiso 1 1 calc R . .
C48 C 0.6068(2) 0.91614(17) 0.33782(10) 0.0374(6) Uani 1 1 d . . .
H48 H 0.5958 0.9626 0.3471 0.045 Uiso 1 1 calc R . .
C49 C 0.6356(2) 0.90211(14) 0.29307(9) 0.0287(5) Uani 1 1 d . . .
H49 H 0.6457 0.9395 0.2721 0.034 Uiso 1 1 calc R . .
C50 C 0.6032(2) 0.65191(15) 0.30751(9) 0.0320(6) Uani 1 1 d . . .
C51 C 0.6165(2) 0.58524(15) 0.27967(11) 0.0353(6) Uani 1 1 d . . .
C52 C 0.5129(3) 0.5728(2) 0.24251(14) 0.0589(10) Uani 1 1 d . . .
H52A H 0.4573 0.5709 0.2606 0.088 Uiso 1 1 calc R . .
H52B H 0.5156 0.5287 0.2250 0.088 Uiso 1 1 calc R . .
H52C H 0.4990 0.6108 0.2180 0.088 Uiso 1 1 calc R . .
C53 C 0.6384(3) 0.5263(2) 0.31851(15) 0.0595(10) Uani 1 1 d . . .
H53A H 0.5815 0.5235 0.3357 0.089 Uiso 1 1 calc R . .
H53B H 0.7039 0.5355 0.3431 0.089 Uiso 1 1 calc R . .
H53C H 0.6437 0.4821 0.3015 0.089 Uiso 1 1 calc R . .
C54 C 0.7054(3) 0.58775(18) 0.25303(14) 0.0510(8) Uani 1 1 d . . .
H54A H 0.7164 0.5413 0.2406 0.077 Uiso 1 1 calc R . .
H54B H 0.7691 0.6034 0.2766 0.077 Uiso 1 1 calc R . .
H54C H 0.6877 0.6202 0.2247 0.077 Uiso 1 1 calc R . .
N1S N 0.2550(4) 0.94958(19) 0.3736(2) 0.0919(14) Uani 1 1 d . . .
N2S N 0.2543(3) 0.83502(16) 0.38342(12) 0.0538(8) Uani 1 1 d . . .
C1S C 0.1980(4) 0.8935(2) 0.36821(17) 0.0640(10) Uani 1 1 d . . .
H1S H 0.1248 0.8936 0.3550 0.077 Uiso 1 1 calc R . .
C2S C 0.3502(4) 0.8541(3) 0.3984(2) 0.0813(14) Uani 1 1 d . . .
H2S H 0.4081 0.8247 0.4113 0.098 Uiso 1 1 calc R . .
C3S C 0.3529(4) 0.9261(3) 0.3921(3) 0.0988(19) Uani 1 1 d . . .
H3S H 0.4138 0.9541 0.3995 0.119 Uiso 1 1 calc R . .
C4S C 0.2152(3) 0.7674(2) 0.37796(13) 0.0539(9) Uani 1 1 d . . .
H4S1 H 0.2194 0.7491 0.3451 0.081 Uiso 1 1 calc R . .
H4S2 H 0.1425 0.7677 0.3803 0.081 Uiso 1 1 calc R . .
H4S3 H 0.2563 0.7380 0.4046 0.081 Uiso 1 1 calc R . .
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
N4 Fe1 N3 90.22(7) . . ?
N4 Fe1 N7 88.33(7) . . ?
N3 Fe1 N7 89.84(7) . . ?
N4 Fe1 N1 90.00(7) . . ?
N3 Fe1 N1 179.77(8) . . ?
N7 Fe1 N1 90.13(7) . . ?
N4 Fe1 N2 179.73(8) . . ?
N3 Fe1 N2 89.99(7) . . ?
N7 Fe1 N2 91.50(7) . . ?
N1 Fe1 N2 89.79(7) . . ?
N4 Fe1 N5 89.65(7) . . ?
N3 Fe1 N5 89.10(8) . . ?
N7 Fe1 N5 177.72(8) . . ?
N1 Fe1 N5 90.94(8) . . ?
N2 Fe1 N5 90.52(7) . . ?
C(A1 N1 C(A2 105.09(17) . . ?
C(A1 N1 Fe1 127.29(14) . . ?
C(A2 N1 Fe1 127.55(14) . . ?
C(A3 N2 C(A4 104.70(17) . . ?
C(A3 N2 Fe1 127.80(14) . . ?
C(A4 N2 Fe1 127.47(14) . . ?
C(A6 N3 C(A5 105.19(17) . . ?
C(A6 N3 Fe1 127.40(14) . . ?
C(A5 N3 Fe1 127.39(14) . . ?
C(A7 N4 C(A8 105.14(17) . . ?
C(A7 N4 Fe1 127.34(14) . . ?
C(A8 N4 Fe1 127.10(14) . . ?
C1 N5 C3 105.5(2) . . ?
C1 N5 Fe1 128.22(16) . . ?
C3 N5 Fe1 126.28(16) . . ?
C1 N6 C2 107.3(2) . . ?
C1 N6 C4 126.6(2) . . ?
C2 N6 C4 126.1(2) . . ?
C5 N7 C7 105.81(19) . . ?
C5 N7 Fe1 125.25(15) . . ?
C7 N7 Fe1 128.88(15) . . ?
C5 N8 C6 107.19(19) . . ?
C5 N8 C8 126.0(2) . . ?
C6 N8 C8 126.7(2) . . ?
C17 N9 C12 129.3(2) . . ?
C17 N9 H9 118(2) . . ?
C12 N9 H9 112(2) . . ?
C28 N10 C23 129.3(2) . . ?
C28 N10 H10 115(2) . . ?
C23 N10 H10 115(2) . . ?
C39 N11 C34 128.4(2) . . ?
C39 N11 H11 113(2) . . ?
C34 N11 H11 118(2) . . ?
C50 N12 C45 127.7(2) . . ?
C50 N12 H12 116(2) . . ?
C45 N12 H12 116(2) . . ?
N1 C(A1 C(M4 125.69(19) . . ?
N1 C(A1 C(B1 110.74(19) . . ?
C(M4 C(A1 C(B1 123.55(19) . . ?
N1 C(A2 C(M1 125.71(19) . . ?
N1 C(A2 C(B2 110.43(18) . . ?
C(M1 C(A2 C(B2 123.8(2) . . ?
N2 C(A3 C(M1 125.4(2) . . ?
N2 C(A3 C(B3 110.93(18) . . ?
C(M1 C(A3 C(B3 123.6(2) . . ?
N2 C(A4 C(M2 125.5(2) . . ?
N2 C(A4 C(B4 110.85(19) . . ?
C(M2 C(A4 C(B4 123.6(2) . . ?
N3 C(A5 C(M2 125.63(19) . . ?
N3 C(A5 C(B5 110.46(19) . . ?
C(M2 C(A5 C(B5 123.90(19) . . ?
N3 C(A6 C(M3 125.47(19) . . ?
N3 C(A6 C(B6 110.40(19) . . ?
C(M3 C(A6 C(B6 124.1(2) . . ?
N4 C(A7 C(M3 125.57(19) . . ?
N4 C(A7 C(B7 110.58(18) . . ?
C(M3 C(A7 C(B7 123.7(2) . . ?
N4 C(A8 C(M4 125.8(2) . . ?
N4 C(A8 C(B8 110.65(18) . . ?
C(M4 C(A8 C(B8 123.6(2) . . ?
C(B2 C(B1 C(A1 106.82(19) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 106.88(19) . . ?
C(B1 C(B2 H(B2 126.6 . . ?
C(A2 C(B2 H(B2 126.6 . . ?
C(B4 C(B3 C(A3 106.7(2) . . ?
C(B4 C(B3 H(B3 126.6 . . ?
C(A3 C(B3 H(B3 126.6 . . ?
C(B3 C(B4 C(A4 106.8(2) . . ?
C(B3 C(B4 H(B4 126.6 . . ?
C(A4 C(B4 H(B4 126.6 . . ?
C(B6 C(B5 C(A5 106.84(19) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 107.05(19) . . ?
C(B5 C(B6 H(B6 126.5 . . ?
C(A6 C(B6 H(B6 126.5 . . ?
C(B8 C(B7 C(A7 106.7(2) . . ?
C(B8 C(B7 H(B7 126.7 . . ?
C(A7 C(B7 H(B7 126.7 . . ?
C(B7 C(B8 C(A8 106.96(19) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C(A2 C(M1 C(A3 123.7(2) . . ?
C(A2 C(M1 C11 118.75(19) . . ?
C(A3 C(M1 C11 117.35(19) . . ?
C(A4 C(M2 C(A5 123.7(2) . . ?
C(A4 C(M2 C22 119.65(19) . . ?
C(A5 C(M2 C22 116.59(19) . . ?
C(A6 C(M3 C(A7 123.8(2) . . ?
C(A6 C(M3 C33 117.86(18) . . ?
C(A7 C(M3 C33 118.22(19) . . ?
C(A1 C(M4 C(A8 123.4(2) . . ?
C(A1 C(M4 C44 118.09(19) . . ?
C(A8 C(M4 C44 118.19(19) . . ?
N5 C1 N6 111.3(2) . . ?
N5 C1 H1 124.4 . . ?
N6 C1 H1 124.4 . . ?
C3 C2 N6 106.1(2) . . ?
C3 C2 H2 127.0 . . ?
N6 C2 H2 127.0 . . ?
C2 C3 N5 109.9(2) . . ?
C2 C3 H3 125.1 . . ?
N5 C3 H3 125.1 . . ?
N6 C4 H4A 109.5 . . ?
N6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N7 C5 N8 111.5(2) . . ?
N7 C5 H5 124.3 . . ?
N8 C5 H5 124.3 . . ?
N8 C6 C7 106.6(2) . . ?
N8 C6 H6 126.7 . . ?
C7 C6 H6 126.7 . . ?
C6 C7 N7 108.9(2) . . ?
C6 C7 H7 125.5 . . ?
N7 C7 H7 125.5 . . ?
N8 C8 H8A 109.5 . . ?
N8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 C(M1 119.2(2) . . ?
C12 C11 C(M1 122.2(2) . . ?
C13 C12 N9 123.1(2) . . ?
C13 C12 C11 119.7(2) . . ?
N9 C12 C11 117.2(2) . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
O1 C17 N9 122.9(2) . . ?
O1 C17 C18 122.4(2) . . ?
N9 C17 C18 114.7(2) . . ?
C21 C18 C17 108.8(2) . . ?
C21 C18 C19 109.4(2) . . ?
C17 C18 C19 110.1(2) . . ?
C21 C18 C20 109.1(2) . . ?
C17 C18 C20 109.7(2) . . ?
C19 C18 C20 109.7(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.8(2) . . ?
C27 C22 C(M2 118.9(2) . . ?
C23 C22 C(M2 122.2(2) . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 N10 123.0(2) . . ?
C22 C23 N10 117.20(19) . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.0(2) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C22 121.4(2) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O2 C28 N10 122.8(2) . . ?
O2 C28 C29 120.8(2) . . ?
N10 C28 C29 116.3(2) . . ?
C31 C29 C32 109.6(2) . . ?
C31 C29 C30 110.3(2) . . ?
C32 C29 C30 109.1(2) . . ?
C31 C29 C28 113.7(2) . . ?
C32 C29 C28 108.3(2) . . ?
C30 C29 C28 105.7(2) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.2(2) . . ?
C38 C33 C(M3 120.1(2) . . ?
C34 C33 C(M3 121.7(2) . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 N11 123.1(2) . . ?
C33 C34 N11 116.58(19) . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.7(2) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C33 121.9(2) . . ?
C37 C38 H38 119.1 . . ?
C33 C38 H38 119.1 . . ?
O3 C39 N11 122.3(3) . . ?
O3 C39 C40 120.9(3) . . ?
N11 C39 C40 116.8(2) . . ?
C42 C40 C43 109.4(3) . . ?
C42 C40 C39 106.3(3) . . ?
C43 C40 C39 115.3(3) . . ?
C42 C40 C41 111.5(3) . . ?
C43 C40 C41 107.5(3) . . ?
C39 C40 C41 106.9(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 119.0(2) . . ?
C49 C44 C(M4 117.8(2) . . ?
C45 C44 C(M4 123.3(2) . . ?
C46 C45 N12 122.0(2) . . ?
C46 C45 C44 119.8(2) . . ?
N12 C45 C44 118.3(2) . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 121.2(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 118.9(3) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C44 C49 C48 121.1(3) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
O4 C50 N12 121.9(3) . . ?
O4 C50 C51 120.7(2) . . ?
N12 C50 C51 117.4(2) . . ?
C52 C51 C50 106.0(3) . . ?
C52 C51 C54 111.1(3) . . ?
C50 C51 C54 114.0(2) . . ?
C52 C51 C53 109.8(3) . . ?
C50 C51 C53 107.5(3) . . ?
C54 C51 C53 108.4(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1S N1S C3S 104.1(4) . . ?
C2S N2S C1S 106.7(4) . . ?
C2S N2S C4S 127.7(4) . . ?
C1S N2S C4S 125.2(4) . . ?
N1S C1S N2S 113.0(4) . . ?
N1S C1S H1S 123.5 . . ?
N2S C1S H1S 123.5 . . ?
N2S C2S C3S 107.1(4) . . ?
N2S C2S H2S 126.4 . . ?
C3S C2S H2S 126.4 . . ?
N1S C3S C2S 109.1(5) . . ?
N1S C3S H3S 125.4 . . ?
C2S C3S H3S 125.4 . . ?
N2S C4S H4S1 109.5 . . ?
N2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
N2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 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 N4 1.9898(18) . ?
Fe1 N3 1.9902(17) . ?
Fe1 N7 1.9921(18) . ?
Fe1 N1 1.9944(18) . ?
Fe1 N2 1.9952(18) . ?
Fe1 N5 1.9958(19) . ?
N1 C(A1 1.374(3) . ?
N1 C(A2 1.381(3) . ?
N2 C(A3 1.378(3) . ?
N2 C(A4 1.380(3) . ?
N3 C(A6 1.378(3) . ?
N3 C(A5 1.381(3) . ?
N4 C(A7 1.375(3) . ?
N4 C(A8 1.377(3) . ?
N5 C1 1.319(3) . ?
N5 C3 1.373(3) . ?
N6 C1 1.354(3) . ?
N6 C2 1.362(3) . ?
N6 C4 1.452(3) . ?
N7 C5 1.323(3) . ?
N7 C7 1.373(3) . ?
N8 C5 1.343(3) . ?
N8 C6 1.363(3) . ?
N8 C8 1.451(3) . ?
N9 C17 1.369(3) . ?
N9 C12 1.406(3) . ?
N9 H9 0.76(3) . ?
N10 C28 1.359(3) . ?
N10 C23 1.411(3) . ?
N10 H10 0.81(3) . ?
N11 C39 1.355(3) . ?
N11 C34 1.414(3) . ?
N11 H11 0.84(3) . ?
N12 C50 1.364(3) . ?
N12 C45 1.405(3) . ?
N12 H12 0.86(3) . ?
O1 C17 1.217(3) . ?
O2 C28 1.221(3) . ?
O3 C39 1.215(3) . ?
O4 C50 1.220(3) . ?
C(A1 C(M4 1.393(3) . ?
C(A1 C(B1 1.443(3) . ?
C(A2 C(M1 1.392(3) . ?
C(A2 C(B2 1.444(3) . ?
C(A3 C(M1 1.399(3) . ?
C(A3 C(B3 1.441(3) . ?
C(A4 C(M2 1.392(3) . ?
C(A4 C(B4 1.441(3) . ?
C(A5 C(M2 1.394(3) . ?
C(A5 C(B5 1.441(3) . ?
C(A6 C(M3 1.392(3) . ?
C(A6 C(B6 1.442(3) . ?
C(A7 C(M3 1.400(3) . ?
C(A7 C(B7 1.447(3) . ?
C(A8 C(M4 1.396(3) . ?
C(A8 C(B8 1.441(3) . ?
C(B1 C(B2 1.351(3) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.352(3) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.352(3) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.350(3) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C(M1 C11 1.496(3) . ?
C(M2 C22 1.502(3) . ?
C(M3 C33 1.498(3) . ?
C(M4 C44 1.495(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C6 C7 1.369(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C16 1.393(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.530(4) . ?
C18 C21 1.528(4) . ?
C18 C19 1.539(3) . ?
C18 C20 1.542(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.391(3) . ?
C22 C23 1.405(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.532(3) . ?
C29 C31 1.519(3) . ?
C29 C32 1.523(4) . ?
C29 C30 1.531(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.391(3) . ?
C33 C34 1.408(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.538(4) . ?
C40 C42 1.505(5) . ?
C40 C43 1.512(5) . ?
C40 C41 1.542(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.390(3) . ?
C44 C45 1.405(3) . ?
C45 C46 1.402(3) . ?
C46 C47 1.373(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.524(4) . ?
C51 C52 1.519(4) . ?
C51 C54 1.526(4) . ?
C51 C53 1.536(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N1S C1S 1.305(6) . ?
N1S C3S 1.351(7) . ?
N2S C2S 1.291(6) . ?
N2S C1S 1.360(5) . ?
N2S C4S 1.395(5) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.399(7) . ?
C2S H2S 0.9500 . ?
C3S H3S 0.9500 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
