#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/49/1514942.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_1514942
loop_
_publ_author_name
'Eames, Emily V.'
'Harris, T. David'
'Betley, Theodore A.'
_publ_section_title
;
 Modulation of magnetic behavior via ligand-field effects in the trigonal
 clusters (PhL)Fe3L*3 (L* = thf, py, PMe2Ph)
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              407
_journal_paper_doi               10.1039/c1sc00492a
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C60 H74 Fe3 N6 O4.75'
_chemical_formula_weight         1122.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.773(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1077(18)
_cell_length_b                   15.5695(13)
_cell_length_c                   33.842(3)
_cell_measurement_reflns_used    10337
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.118
_cell_measurement_theta_min      4.3365
_cell_volume                     10991.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1105
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57662
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0635
_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)+(0.0798P)²+27.8181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                5159
_reflns_number_total             9764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00492a.txt
_cod_data_source_block           Fe3Lthf3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        10991.5(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1514942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.20982(4) 0.41490(5) 0.37129(2) 0.0280(2) Uani 1 1 d . A .
Fe2 Fe 0.19459(4) 0.54925(5) 0.40562(2) 0.0262(2) Uani 1 1 d . A .
Fe3 Fe 0.22730(4) 0.55401(5) 0.33697(2) 0.0288(2) Uani 1 1 d D . .
N1 N 0.1436(2) 0.6153(3) 0.35455(13) 0.0273(11) Uani 1 1 d . A .
N2 N 0.1622(2) 0.4488(3) 0.31385(13) 0.0297(11) Uani 1 1 d . A .
N3 N 0.1236(2) 0.4502(3) 0.39496(13) 0.0271(11) Uani 1 1 d . . .
N4 N 0.2595(2) 0.6432(3) 0.38565(13) 0.0252(11) Uani 1 1 d . A .
N5 N 0.2832(2) 0.4374(3) 0.33408(13) 0.0320(12) Uani 1 1 d . A .
N6 N 0.2365(2) 0.4372(3) 0.43601(13) 0.0240(11) Uani 1 1 d . . .
C1 C -0.0139(3) 0.5056(4) 0.31251(18) 0.0394(16) Uani 1 1 d . B .
H1B H -0.0183 0.5352 0.2867 0.059 Uiso 1 1 calc R . .
H1A H -0.0392 0.5358 0.3302 0.059 Uiso 1 1 calc R . .
H1C H -0.0295 0.4465 0.3085 0.059 Uiso 1 1 calc R . .
C2 C 0.0573(2) 0.5046(4) 0.33177(16) 0.0286(14) Uani 1 1 d . . .
C3 C 0.0774(3) 0.5986(4) 0.33704(17) 0.0307(14) Uani 1 1 d . A .
H3A H 0.0694 0.6266 0.3105 0.037 Uiso 1 1 calc R . .
H3B H 0.0491 0.6267 0.3540 0.037 Uiso 1 1 calc R . .
C4 C 0.0929(3) 0.4586(4) 0.30218(17) 0.0340(15) Uani 1 1 d . A .
H4B H 0.0739 0.4007 0.2973 0.041 Uiso 1 1 calc R . .
H4A H 0.0852 0.4902 0.2765 0.041 Uiso 1 1 calc R . .
C5 C 0.0603(3) 0.4570(4) 0.37113(16) 0.0291(14) Uani 1 1 d . B .
H5B H 0.0315 0.4862 0.3873 0.035 Uiso 1 1 calc R . .
H5A H 0.0434 0.3982 0.3654 0.035 Uiso 1 1 calc R . .
C6 C 0.1574(3) 0.7025(4) 0.36068(16) 0.0298(14) Uani 1 1 d . . .
C7 C 0.1159(3) 0.7714(4) 0.35211(17) 0.0332(14) Uani 1 1 d . B .
H7 H 0.0728 0.7616 0.3402 0.040 Uiso 1 1 calc R . .
C8 C 0.1374(3) 0.8550(4) 0.36101(19) 0.0391(16) Uani 1 1 d . . .
H8 H 0.1086 0.9018 0.3548 0.047 Uiso 1 1 calc R B .
C9 C 0.1983(3) 0.8705(4) 0.37825(19) 0.0408(16) Uani 1 1 d . B .
H9 H 0.2119 0.9278 0.3845 0.049 Uiso 1 1 calc R . .
C10 C 0.2415(3) 0.8022(4) 0.38696(17) 0.0346(15) Uani 1 1 d . . .
H10 H 0.2845 0.8130 0.3990 0.041 Uiso 1 1 calc R B .
C11 C 0.2212(3) 0.7192(3) 0.37785(15) 0.0255(13) Uani 1 1 d . A .
C12 C 0.3267(2) 0.6584(3) 0.39475(16) 0.0251(13) Uani 1 1 d . . .
C13 C 0.3596(3) 0.6997(4) 0.36705(18) 0.0372(15) Uani 1 1 d . B .
H13 H 0.3363 0.7188 0.3424 0.045 Uiso 1 1 calc R . .
C14 C 0.4240(3) 0.7130(4) 0.3747(2) 0.0442(17) Uani 1 1 d . . .
H14 H 0.4450 0.7410 0.3554 0.053 Uiso 1 1 calc R B .
C15 C 0.4592(3) 0.6864(4) 0.4102(2) 0.0425(17) Uani 1 1 d . B .
H15 H 0.5043 0.6950 0.4155 0.051 Uiso 1 1 calc R . .
C16 C 0.4276(3) 0.6468(4) 0.43804(19) 0.0404(16) Uani 1 1 d . . .
H16 H 0.4514 0.6284 0.4627 0.049 Uiso 1 1 calc R B .
C17 C 0.3618(3) 0.6330(4) 0.43092(17) 0.0306(14) Uani 1 1 d . B .
H17 H 0.3409 0.6063 0.4507 0.037 Uiso 1 1 calc R . .
C18 C 0.1939(3) 0.4129(4) 0.28410(16) 0.0319(14) Uani 1 1 d . . .
C19 C 0.1665(3) 0.3878(4) 0.24596(18) 0.0446(17) Uani 1 1 d . B .
H19 H 0.1213 0.3905 0.2384 0.053 Uiso 1 1 calc R . .
C20 C 0.2050(4) 0.3583(4) 0.21849(19) 0.0479(18) Uani 1 1 d . . .
H20 H 0.1860 0.3423 0.1922 0.058 Uiso 1 1 calc R B .
C21 C 0.2696(4) 0.3528(4) 0.2295(2) 0.0525(19) Uani 1 1 d . B .
H21 H 0.2956 0.3326 0.2109 0.063 Uiso 1 1 calc R . .
C22 C 0.2977(3) 0.3762(4) 0.26760(18) 0.0393(16) Uani 1 1 d . . .
H22 H 0.3428 0.3720 0.2749 0.047 Uiso 1 1 calc R B .
C23 C 0.2605(3) 0.4058(4) 0.29525(17) 0.0308(14) Uani 1 1 d . A .
C24 C 0.3476(3) 0.4141(4) 0.34940(16) 0.0308(14) Uani 1 1 d . . .
C25 C 0.3642(3) 0.3276(4) 0.35482(17) 0.0365(15) Uani 1 1 d . B .
H25 H 0.3329 0.2843 0.3474 0.044 Uiso 1 1 calc R . .
C26 C 0.4258(3) 0.3048(4) 0.37087(18) 0.0448(17) Uani 1 1 d . . .
H26 H 0.4366 0.2457 0.3737 0.054 Uiso 1 1 calc R B .
C27 C 0.4727(3) 0.3662(5) 0.3830(2) 0.0512(19) Uani 1 1 d . B .
H27 H 0.5146 0.3495 0.3949 0.061 Uiso 1 1 calc R . .
C28 C 0.4570(3) 0.4516(5) 0.3774(2) 0.0495(18) Uani 1 1 d . . .
H28 H 0.4886 0.4944 0.3850 0.059 Uiso 1 1 calc R B .
C29 C 0.3948(3) 0.4759(4) 0.36068(18) 0.0378(16) Uani 1 1 d . B .
H29 H 0.3847 0.5350 0.3569 0.045 Uiso 1 1 calc R . .
C30 C 0.1254(3) 0.3996(3) 0.42934(16) 0.0277(13) Uani 1 1 d . B .
C31 C 0.0750(3) 0.3565(4) 0.44244(17) 0.0312(14) Uani 1 1 d . . .
H31 H 0.0330 0.3621 0.4279 0.037 Uiso 1 1 calc R B .
C32 C 0.0847(3) 0.3050(4) 0.47655(17) 0.0352(15) Uani 1 1 d . B .
H32 H 0.0498 0.2756 0.4851 0.042 Uiso 1 1 calc R . .
C33 C 0.1453(3) 0.2972(4) 0.49764(17) 0.0354(15) Uani 1 1 d . . .
H33 H 0.1523 0.2612 0.5206 0.042 Uiso 1 1 calc R B .
C34 C 0.1966(3) 0.3413(3) 0.48602(17) 0.0304(14) Uani 1 1 d . B .
H34 H 0.2381 0.3356 0.5012 0.036 Uiso 1 1 calc R . .
C35 C 0.1875(3) 0.3936(3) 0.45227(16) 0.0272(14) Uani 1 1 d . B .
C36 C 0.2952(3) 0.4475(3) 0.46282(16) 0.0266(13) Uani 1 1 d . B .
C37 C 0.2962(3) 0.4924(3) 0.49847(16) 0.0293(14) Uani 1 1 d . . .
H37 H 0.2574 0.5151 0.5051 0.035 Uiso 1 1 calc R B .
C38 C 0.3525(3) 0.5045(4) 0.52428(17) 0.0369(15) Uani 1 1 d . B .
H38 H 0.3520 0.5345 0.5487 0.044 Uiso 1 1 calc R . .
C39 C 0.4097(3) 0.4731(4) 0.51491(19) 0.0431(17) Uani 1 1 d . . .
H39 H 0.4486 0.4820 0.5326 0.052 Uiso 1 1 calc R B .
C40 C 0.4097(3) 0.4288(4) 0.47960(19) 0.0406(17) Uani 1 1 d . B .
H40 H 0.4488 0.4069 0.4730 0.049 Uiso 1 1 calc R . .
C41 C 0.3528(3) 0.4157(4) 0.45353(17) 0.0305(14) Uani 1 1 d . . .
H41 H 0.3533 0.3851 0.4293 0.037 Uiso 1 1 calc R B .
O1 O 0.2055(2) 0.2770(2) 0.37306(12) 0.0397(11) Uani 1 1 d . . .
C1L C 0.1443(3) 0.2372(4) 0.3573(2) 0.0525(19) Uani 0.578(12) 1 d PD A 1
H1LA H 0.1376 0.2383 0.3277 0.063 Uiso 0.578(12) 1 calc PR A 1
H1LB H 0.1088 0.2689 0.3667 0.063 Uiso 0.578(12) 1 calc PR A 1
C2L C 0.1458(8) 0.1454(8) 0.3721(4) 0.056(3) Uani 0.578(12) 1 d PD A 1
H2LA H 0.1645 0.1057 0.3541 0.067 Uiso 0.578(12) 1 calc PR A 1
H2LB H 0.1028 0.1248 0.3759 0.067 Uiso 0.578(12) 1 calc PR A 1
C3L C 0.1911(6) 0.1588(8) 0.4129(4) 0.056(3) Uani 0.578(12) 1 d PD A 1
H3LA H 0.1672 0.1829 0.4333 0.067 Uiso 0.578(12) 1 calc PR A 1
H3LB H 0.2112 0.1039 0.4229 0.067 Uiso 0.578(12) 1 calc PR A 1
C4L C 0.2415(3) 0.2221(4) 0.40282(19) 0.0464(18) Uani 0.578(12) 1 d PD A 1
H4LA H 0.2602 0.2554 0.4267 0.056 Uiso 0.578(12) 1 calc PR A 1
H4LB H 0.2764 0.1920 0.3919 0.056 Uiso 0.578(12) 1 calc PR A 1
C1M C 0.1443(3) 0.2372(4) 0.3573(2) 0.0525(19) Uani 0.422(12) 1 d PD A 2
H1MA H 0.1424 0.2214 0.3288 0.063 Uiso 0.422(12) 1 calc PR A 2
H1MB H 0.1080 0.2757 0.3602 0.063 Uiso 0.422(12) 1 calc PR A 2
C2M C 0.1441(10) 0.1569(10) 0.3839(6) 0.056(3) Uani 0.422(12) 1 d PD A 2
H2MA H 0.1199 0.1096 0.3690 0.067 Uiso 0.422(12) 1 calc PR A 2
H2MB H 0.1245 0.1699 0.4080 0.067 Uiso 0.422(12) 1 calc PR A 2
C3M C 0.2160(8) 0.1322(9) 0.3957(6) 0.056(3) Uani 0.422(12) 1 d PD A 2
H3MA H 0.2236 0.0965 0.4201 0.067 Uiso 0.422(12) 1 calc PR A 2
H3MB H 0.2335 0.1032 0.3737 0.067 Uiso 0.422(12) 1 calc PR A 2
C4M C 0.2415(3) 0.2221(4) 0.40282(19) 0.0464(18) Uani 0.422(12) 1 d PD A 2
H4MA H 0.2363 0.2415 0.4300 0.056 Uiso 0.422(12) 1 calc PR A 2
H4MB H 0.2877 0.2239 0.4004 0.056 Uiso 0.422(12) 1 calc PR A 2
O2 O 0.16055(18) 0.6140(2) 0.45457(11) 0.0360(10) Uani 1 1 d . . .
C5L C 0.0910(3) 0.6233(4) 0.4514(2) 0.0490(18) Uani 1 1 d . B .
H5LA H 0.0724 0.5743 0.4644 0.059 Uiso 1 1 calc R . .
H5LB H 0.0709 0.6259 0.4230 0.059 Uiso 1 1 calc R . .
C6L C 0.0808(3) 0.7061(5) 0.4725(2) 0.056(2) Uani 1 1 d . . .
H6LA H 0.0423 0.7367 0.4590 0.067 Uiso 1 1 calc R B .
H6LB H 0.0760 0.6957 0.5008 0.067 Uiso 1 1 calc R . .
C7L C 0.1409(3) 0.7559(4) 0.4695(2) 0.0517(19) Uani 1 1 d . B .
H7LA H 0.1385 0.7841 0.4431 0.062 Uiso 1 1 calc R . .
H7LB H 0.1490 0.8000 0.4908 0.062 Uiso 1 1 calc R . .
C8L C 0.1911(3) 0.6881(4) 0.47483(18) 0.0410(16) Uani 1 1 d . B .
H8LA H 0.2289 0.7058 0.4627 0.049 Uiso 1 1 calc R . .
H8LB H 0.2050 0.6758 0.5035 0.049 Uiso 1 1 calc R . .
O3L O 0.2456(2) 0.6120(3) 0.28379(12) 0.0482(11) Uani 0.43(4) 1 d PDU B 1
C9L C 0.1859(11) 0.627(4) 0.2553(6) 0.057(4) Uani 0.43(4) 1 d PDU B 1
H9LA H 0.1679 0.6846 0.2595 0.068 Uiso 0.43(4) 1 calc PR B 1
H9LB H 0.1532 0.5830 0.2583 0.068 Uiso 0.43(4) 1 calc PR B 1
C10L C 0.2074(16) 0.621(2) 0.2136(7) 0.066(5) Uani 0.43(4) 1 d PDU B 1
H10A H 0.1778 0.5837 0.1957 0.079 Uiso 0.43(4) 1 calc PR B 1
H10B H 0.2077 0.6787 0.2013 0.079 Uiso 0.43(4) 1 calc PR B 1
C11L C 0.2700(15) 0.5857(19) 0.2198(8) 0.071(5) Uani 0.43(4) 1 d PDU B 1
H11A H 0.2957 0.6102 0.2004 0.085 Uiso 0.43(4) 1 calc PR B 1
H11B H 0.2679 0.5226 0.2161 0.085 Uiso 0.43(4) 1 calc PR B 1
C12L C 0.3001(10) 0.608(4) 0.2619(8) 0.052(4) Uani 0.43(4) 1 d PDU B 1
H12A H 0.3307 0.5626 0.2731 0.063 Uiso 0.43(4) 1 calc PR B 1
H12B H 0.3227 0.6634 0.2628 0.063 Uiso 0.43(4) 1 calc PR B 1
O3M O 0.2456(2) 0.6120(3) 0.28379(12) 0.0482(11) Uani 0.57(4) 1 d PDU B 2
C9M C 0.1956(9) 0.629(3) 0.2490(5) 0.057(4) Uani 0.57(4) 1 d PDU B 2
H9MA H 0.1692 0.6797 0.2539 0.068 Uiso 0.57(4) 1 calc PR B 2
H9MB H 0.1673 0.5790 0.2426 0.068 Uiso 0.57(4) 1 calc PR B 2
C10M C 0.2347(13) 0.6478(14) 0.2150(5) 0.063(4) Uani 0.57(4) 1 d PDU B 2
H10C H 0.2116 0.6268 0.1892 0.075 Uiso 0.57(4) 1 calc PR B 2
H10D H 0.2423 0.7102 0.2128 0.075 Uiso 0.57(4) 1 calc PR B 2
C11M C 0.2937(12) 0.6037(15) 0.2250(6) 0.071(4) Uani 0.57(4) 1 d PDU B 2
H11C H 0.3280 0.6320 0.2128 0.085 Uiso 0.57(4) 1 calc PR B 2
H11D H 0.2897 0.5433 0.2158 0.085 Uiso 0.57(4) 1 calc PR B 2
C12M C 0.3079(7) 0.608(3) 0.2698(6) 0.049(4) Uani 0.57(4) 1 d PDU B 2
H12C H 0.3320 0.5564 0.2807 0.059 Uiso 0.57(4) 1 calc PR B 2
H12D H 0.3338 0.6596 0.2785 0.059 Uiso 0.57(4) 1 calc PR B 2
O1S O 0.3714(14) 0.0883(19) 0.3867(8) 0.0778(17) Uani 0.30(3) 1 d PDU C 1
C1S C 0.4225(18) 0.091(3) 0.4183(10) 0.0776(17) Uani 0.30(3) 1 d PDU C 1
H1SB H 0.4222 0.1465 0.4324 0.093 Uiso 0.30(3) 1 calc PR C 1
H1SA H 0.4635 0.0862 0.4077 0.093 Uiso 0.30(3) 1 calc PR C 1
C2S C 0.418(2) 0.018(4) 0.4475(11) 0.0774(17) Uani 0.30(3) 1 d PDU C 1
H2SB H 0.4556 -0.0198 0.4496 0.093 Uiso 0.30(3) 1 calc PR C 1
H2SA H 0.4135 0.0405 0.4743 0.093 Uiso 0.30(3) 1 calc PR C 1
C3S C 0.3573(18) -0.028(2) 0.4288(9) 0.0774(17) Uani 0.30(3) 1 d PDU C 1
H3SA H 0.3204 -0.0129 0.4423 0.093 Uiso 0.30(3) 1 calc PR C 1
H3SB H 0.3634 -0.0914 0.4300 0.093 Uiso 0.30(3) 1 calc PR C 1
C4S C 0.348(2) 0.004(2) 0.3860(8) 0.0775(17) Uani 0.30(3) 1 d PDU C 1
H4SA H 0.3717 -0.0333 0.3695 0.093 Uiso 0.30(3) 1 calc PR C 1
H4SB H 0.3019 0.0024 0.3745 0.093 Uiso 0.30(3) 1 calc PR C 1
O1P O 0.3829(6) 0.0579(9) 0.3864(3) 0.0780(17) Uani 0.70(3) 1 d PDU C 2
C1P C 0.4100(10) 0.0872(12) 0.4242(4) 0.0776(17) Uani 0.70(3) 1 d PDU C 2
H1PB H 0.3833 0.1336 0.4330 0.093 Uiso 0.70(3) 1 calc PR C 2
H1PA H 0.4534 0.1104 0.4232 0.093 Uiso 0.70(3) 1 calc PR C 2
C2P C 0.4140(12) 0.0125(15) 0.4533(5) 0.0773(17) Uani 0.70(3) 1 d PDU C 2
H2PB H 0.4589 -0.0072 0.4607 0.093 Uiso 0.70(3) 1 calc PR C 2
H2PA H 0.3970 0.0289 0.4779 0.093 Uiso 0.70(3) 1 calc PR C 2
C3P C 0.3732(9) -0.0569(10) 0.4308(4) 0.0774(17) Uani 0.70(3) 1 d PDU C 2
H3PA H 0.3936 -0.1140 0.4355 0.093 Uiso 0.70(3) 1 calc PR C 2
H3PB H 0.3300 -0.0588 0.4389 0.093 Uiso 0.70(3) 1 calc PR C 2
C4P C 0.3693(9) -0.0306(11) 0.3880(4) 0.0773(17) Uani 0.70(3) 1 d PDU C 2
H4PA H 0.4005 -0.0639 0.3751 0.093 Uiso 0.70(3) 1 calc PR C 2
H4PB H 0.3258 -0.0424 0.3734 0.093 Uiso 0.70(3) 1 calc PR C 2
O2S O 0.5000 0.2150(6) 0.2500 0.0970(18) Uani 1 2 d SD . .
C5S C 0.4569(4) 0.2662(6) 0.2655(3) 0.0970(18) Uani 1 1 d D . .
H5SA H 0.4571 0.2517 0.2941 0.116 Uiso 1 1 calc R . .
H5SB H 0.4132 0.2558 0.2510 0.116 Uiso 1 1 calc R . .
C6S C 0.4738(4) 0.3571(6) 0.2619(3) 0.0970(18) Uani 1 1 d D . .
H6SA H 0.4368 0.3901 0.2482 0.116 Uiso 1 1 calc R . .
H6SB H 0.4879 0.3827 0.2885 0.116 Uiso 1 1 calc R . .
O3S O 0.0000 0.2285(12) 0.2500 0.131(5) Uani 0.50 2 d SPD . .
C7S C 0.0178(12) 0.1793(11) 0.2816(6) 0.131(5) Uani 0.50 1 d PD . .
H7SA H -0.0083 0.1923 0.3028 0.157 Uiso 0.50 1 calc PR . .
H7SB H 0.0635 0.1895 0.2924 0.157 Uiso 0.50 1 calc PR . .
C8S C 0.0088(13) 0.0967(11) 0.2694(6) 0.131(5) Uani 0.50 1 d PD . .
H8SA H 0.0491 0.0637 0.2764 0.157 Uiso 0.50 1 calc PR . .
H8SB H -0.0247 0.0695 0.2827 0.157 Uiso 0.50 1 calc PR . .
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
N2 Fe1 O1 105.03(17) . .
N2 Fe1 N3 88.19(17) . .
O1 Fe1 N3 101.64(17) . .
N2 Fe1 N5 72.98(17) . .
O1 Fe1 N5 102.37(17) . .
N3 Fe1 N5 152.59(17) . .
N2 Fe1 N6 152.57(17) . .
O1 Fe1 N6 97.75(16) . .
N3 Fe1 N6 72.20(16) . .
N5 Fe1 N6 117.05(17) . .
N2 Fe1 Fe2 98.33(13) . .
O1 Fe1 Fe2 146.55(12) . .
N3 Fe1 Fe2 55.05(12) . .
N5 Fe1 Fe2 107.21(13) . .
N6 Fe1 Fe2 54.80(11) . .
N2 Fe1 Fe3 56.08(13) . .
O1 Fe1 Fe3 152.12(12) . .
N3 Fe1 Fe3 98.21(12) . .
N5 Fe1 Fe3 54.82(12) . .
N6 Fe1 Fe3 106.89(12) . .
Fe2 Fe1 Fe3 61.29(3) . .
N3 Fe2 N6 73.87(16) . .
N3 Fe2 N1 87.55(17) . .
N6 Fe2 N1 153.12(17) . .
N3 Fe2 O2 99.18(16) . .
N6 Fe2 O2 99.98(16) . .
N1 Fe2 O2 102.07(16) . .
N3 Fe2 N4 152.52(17) . .
N6 Fe2 N4 117.51(16) . .
N1 Fe2 N4 72.02(17) . .
O2 Fe2 N4 102.88(16) . .
N3 Fe2 Fe1 56.09(12) . .
N6 Fe2 Fe1 57.06(12) . .
N1 Fe2 Fe1 96.51(12) . .
O2 Fe2 Fe1 148.42(11) . .
N4 Fe2 Fe1 107.06(12) . .
N3 Fe2 Fe3 98.57(12) . .
N6 Fe2 Fe3 108.34(12) . .
N1 Fe2 Fe3 54.58(12) . .
O2 Fe2 Fe3 149.80(12) . .
N4 Fe2 Fe3 54.69(12) . .
Fe1 Fe2 Fe3 60.79(3) . .
O3L Fe3 N1 108.04(17) . .
O3L Fe3 N5 98.52(18) . .
N1 Fe3 N5 148.16(18) . .
O3L Fe3 N4 107.23(17) . .
N1 Fe3 N4 71.68(17) . .
N5 Fe3 N4 117.16(17) . .
O3L Fe3 N2 101.62(17) . .
N1 Fe3 N2 86.25(17) . .
N5 Fe3 N2 71.16(17) . .
N4 Fe3 N2 147.84(17) . .
O3L Fe3 Fe1 145.67(13) . .
N1 Fe3 Fe1 93.98(12) . .
N5 Fe3 Fe1 54.56(13) . .
N4 Fe3 Fe1 104.51(12) . .
N2 Fe3 Fe1 52.81(12) . .
O3L Fe3 Fe2 155.91(13) . .
N1 Fe3 Fe2 53.98(12) . .
N5 Fe3 Fe2 104.09(13) . .
N4 Fe3 Fe2 54.63(12) . .
N2 Fe3 Fe2 93.54(12) . .
Fe1 Fe3 Fe2 57.92(3) . .
C6 N1 C3 113.5(4) . .
C6 N1 Fe2 106.1(3) . .
C3 N1 Fe2 124.9(3) . .
C6 N1 Fe3 107.9(3) . .
C3 N1 Fe3 125.6(3) . .
Fe2 N1 Fe3 71.44(14) . .
C18 N2 C4 114.3(4) . .
C18 N2 Fe1 110.4(3) . .
C4 N2 Fe1 126.1(4) . .
C18 N2 Fe3 102.2(3) . .
C4 N2 Fe3 124.2(4) . .
Fe1 N2 Fe3 71.11(14) . .
C30 N3 C5 114.0(4) . .
C30 N3 Fe2 109.6(3) . .
C5 N3 Fe2 126.9(3) . .
C30 N3 Fe1 104.2(3) . .
C5 N3 Fe1 124.4(3) . .
Fe2 N3 Fe1 68.86(13) . .
C12 N4 C11 114.7(4) . .
C12 N4 Fe2 134.1(3) . .
C11 N4 Fe2 104.4(3) . .
C12 N4 Fe3 117.0(3) . .
C11 N4 Fe3 106.5(3) . .
Fe2 N4 Fe3 70.68(13) . .
C23 N5 C24 114.7(5) . .
C23 N5 Fe1 108.1(4) . .
C24 N5 Fe1 118.2(3) . .
C23 N5 Fe3 102.9(3) . .
C24 N5 Fe3 133.6(4) . .
Fe1 N5 Fe3 70.61(15) . .
C35 N6 C36 114.9(4) . .
C35 N6 Fe2 107.7(3) . .
C36 N6 Fe2 117.8(3) . .
C35 N6 Fe1 102.7(3) . .
C36 N6 Fe1 135.5(4) . .
Fe2 N6 Fe1 68.14(13) . .
C2 C1 H1B 109.5 . .
C2 C1 H1A 109.5 . .
H1B C1 H1A 109.5 . .
C2 C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
C5 C2 C4 112.9(5) . .
C5 C2 C3 113.1(4) . .
C4 C2 C3 111.9(5) . .
C5 C2 C1 106.4(4) . .
C4 C2 C1 105.9(4) . .
C3 C2 C1 105.9(5) . .
N1 C3 C2 116.8(4) . .
N1 C3 H3A 108.1 . .
C2 C3 H3A 108.1 . .
N1 C3 H3B 108.1 . .
C2 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
N2 C4 C2 116.4(4) . .
N2 C4 H4B 108.2 . .
C2 C4 H4B 108.2 . .
N2 C4 H4A 108.2 . .
C2 C4 H4A 108.2 . .
H4B C4 H4A 107.3 . .
N3 C5 C2 115.7(4) . .
N3 C5 H5B 108.4 . .
C2 C5 H5B 108.4 . .
N3 C5 H5A 108.4 . .
C2 C5 H5A 108.4 . .
H5B C5 H5A 107.4 . .
C7 C6 N1 127.5(5) . .
C7 C6 C11 118.6(5) . .
N1 C6 C11 113.9(5) . .
C6 C7 C8 120.1(6) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C9 C8 C7 121.1(6) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 120.1(6) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 119.5(6) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C6 120.7(5) . .
C10 C11 N4 125.7(5) . .
C6 C11 N4 113.6(5) . .
C17 C12 C13 117.9(5) . .
C17 C12 N4 121.5(5) . .
C13 C12 N4 120.6(5) . .
C14 C13 C12 121.6(6) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 120.8(6) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C16 118.5(6) . .
C14 C15 H15 120.8 . .
C16 C15 H15 120.8 . .
C15 C16 C17 121.8(6) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C12 119.6(5) . .
C16 C17 H17 120.2 . .
C12 C17 H17 120.2 . .
C19 C18 N2 127.0(6) . .
C19 C18 C23 119.1(6) . .
N2 C18 C23 113.9(5) . .
C18 C19 C20 120.5(6) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 119.8(6) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 120.5(6) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 120.7(6) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C18 119.4(5) . .
C22 C23 N5 126.5(6) . .
C18 C23 N5 113.9(5) . .
C29 C24 C25 118.3(6) . .
C29 C24 N5 121.7(5) . .
C25 C24 N5 120.0(5) . .
C26 C25 C24 120.2(6) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C27 121.7(6) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C28 C27 C26 118.5(6) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C27 C28 C29 120.5(6) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C24 C29 C28 120.7(6) . .
C24 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C31 C30 N3 127.8(5) . .
C31 C30 C35 118.8(5) . .
N3 C30 C35 113.3(5) . .
C30 C31 C32 121.4(5) . .
C30 C31 H31 119.3 . .
C32 C31 H31 119.3 . .
C33 C32 C31 119.3(5) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C34 121.0(5) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C33 C34 C35 120.4(5) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 N6 125.6(5) . .
C34 C35 C30 119.1(5) . .
N6 C35 C30 115.1(5) . .
C37 C36 C41 118.4(5) . .
C37 C36 N6 120.2(5) . .
C41 C36 N6 121.3(5) . .
C38 C37 C36 121.1(6) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 120.4(6) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 119.3(6) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C39 C40 C41 120.6(6) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C40 C41 C36 120.2(6) . .
C40 C41 H41 119.9 . .
C36 C41 H41 119.9 . .
C4L O1 C1L 110.3(5) . .
C4L O1 Fe1 126.2(4) . .
C1L O1 Fe1 116.9(4) . .
O1 C1L C2L 107.9(7) . .
O1 C1L H1LA 110.1 . .
C2L C1L H1LA 110.1 . .
O1 C1L H1LB 110.1 . .
C2L C1L H1LB 110.1 . .
H1LA C1L H1LB 108.4 . .
C1L C2L C3L 98.3(9) . .
C1L C2L H2LA 112.1 . .
C3L C2L H2LA 112.1 . .
C1L C2L H2LB 112.1 . .
C3L C2L H2LB 112.1 . .
H2LA C2L H2LB 109.8 . .
C4L C3L C2L 104.0(10) . .
C4L C3L H3LA 111.0 . .
C2L C3L H3LA 111.0 . .
C4L C3L H3LB 111.0 . .
C2L C3L H3LB 111.0 . .
H3LA C3L H3LB 109.0 . .
O1 C4L C3L 103.1(7) . .
O1 C4L H4LA 111.1 . .
C3L C4L H4LA 111.1 . .
O1 C4L H4LB 111.1 . .
C3L C4L H4LB 111.1 . .
H4LA C4L H4LB 109.1 . .
C3M C2M H2MA 110.7 . .
C3M C2M H2MB 110.7 . .
H2MA C2M H2MB 108.8 . .
C2M C3M H3MA 112.4 . .
C2M C3M H3MB 112.4 . .
H3MA C3M H3MB 109.9 . .
C8L O2 C5L 109.1(4) . .
C8L O2 Fe2 124.2(3) . .
C5L O2 Fe2 116.0(3) . .
O2 C5L C6L 105.3(5) . .
O2 C5L H5LA 110.7 . .
C6L C5L H5LA 110.7 . .
O2 C5L H5LB 110.7 . .
C6L C5L H5LB 110.7 . .
H5LA C5L H5LB 108.8 . .
C7L C6L C5L 103.0(5) . .
C7L C6L H6LA 111.2 . .
C5L C6L H6LA 111.2 . .
C7L C6L H6LB 111.2 . .
C5L C6L H6LB 111.2 . .
H6LA C6L H6LB 109.1 . .
C8L C7L C6L 102.6(6) . .
C8L C7L H7LA 111.2 . .
C6L C7L H7LA 111.2 . .
C8L C7L H7LB 111.2 . .
C6L C7L H7LB 111.2 . .
H7LA C7L H7LB 109.2 . .
O2 C8L C7L 104.6(5) . .
O2 C8L H8LA 110.8 . .
C7L C8L H8LA 110.8 . .
O2 C8L H8LB 110.8 . .
C7L C8L H8LB 110.8 . .
H8LA C8L H8LB 108.9 . .
C12L O3L C9L 109.5(15) . .
C12L O3L Fe3 132.5(18) . .
C9L O3L Fe3 112.1(14) . .
O3L C9L C10L 104.1(16) . .
O3L C9L H9LA 110.9 . .
C10L C9L H9LA 110.9 . .
O3L C9L H9LB 110.9 . .
C10L C9L H9LB 110.9 . .
H9LA C9L H9LB 109.0 . .
C11L C10L C9L 106.6(18) . .
C11L C10L H10A 110.4 . .
C9L C10L H10A 110.4 . .
C11L C10L H10B 110.4 . .
C9L C10L H10B 110.4 . .
H10A C10L H10B 108.6 . .
C10L C11L C12L 107(2) . .
C10L C11L H11A 110.2 . .
C12L C11L H11A 110.2 . .
C10L C11L H11B 110.2 . .
C12L C11L H11B 110.2 . .
H11A C11L H11B 108.5 . .
O3L C12L C11L 103.8(19) . .
O3L C12L H12A 111.0 . .
C11L C12L H12A 111.0 . .
O3L C12L H12B 111.0 . .
C11L C12L H12B 111.0 . .
H12A C12L H12B 109.0 . .
C10M C9M H9MA 111.1 . .
C10M C9M H9MB 111.1 . .
H9MA C9M H9MB 109.1 . .
C11M C10M C9M 106.4(14) . .
C11M C10M H10C 110.4 . .
C9M C10M H10C 110.4 . .
C11M C10M H10D 110.4 . .
C9M C10M H10D 110.4 . .
H10C C10M H10D 108.6 . .
C10M C11M C12M 104.7(15) . .
C10M C11M H11C 110.8 . .
C12M C11M H11C 110.8 . .
C10M C11M H11D 110.8 . .
C12M C11M H11D 110.8 . .
H11C C11M H11D 108.9 . .
C11M C12M H12C 110.5 . .
C11M C12M H12D 110.5 . .
H12C C12M H12D 108.7 . .
C1S O1S C4S 105.4(16) . .
O1S C1S C2S 111.0(14) . .
O1S C1S H1SB 109.4 . .
C2S C1S H1SB 109.4 . .
O1S C1S H1SA 109.4 . .
C2S C1S H1SA 109.4 . .
H1SB C1S H1SA 108.0 . .
C3S C2S C1S 102.8(13) . .
C3S C2S H2SB 111.2 . .
C1S C2S H2SB 111.2 . .
C3S C2S H2SA 111.2 . .
C1S C2S H2SA 111.2 . .
H2SB C2S H2SA 109.1 . .
C2S C3S C4S 102.6(14) . .
C2S C3S H3SA 111.2 . .
C4S C3S H3SA 111.2 . .
C2S C3S H3SB 111.2 . .
C4S C3S H3SB 111.2 . .
H3SA C3S H3SB 109.2 . .
O1S C4S C3S 107.4(14) . .
O1S C4S H4SA 110.2 . .
C3S C4S H4SA 110.2 . .
O1S C4S H4SB 110.2 . .
C3S C4S H4SB 110.2 . .
H4SA C4S H4SB 108.5 . .
C1P O1P C4P 110.0(9) . .
O1P C1P C2P 108.6(9) . .
O1P C1P H1PB 110.0 . .
C2P C1P H1PB 110.0 . .
O1P C1P H1PA 110.0 . .
C2P C1P H1PA 110.0 . .
H1PB C1P H1PA 108.3 . .
C3P C2P C1P 104.4(8) . .
C3P C2P H2PB 110.9 . .
C1P C2P H2PB 110.9 . .
C3P C2P H2PA 110.9 . .
C1P C2P H2PA 110.9 . .
H2PB C2P H2PA 108.9 . .
C4P C3P C2P 103.7(8) . .
C4P C3P H3PA 111.0 . .
C2P C3P H3PA 111.0 . .
C4P C3P H3PB 111.0 . .
C2P C3P H3PB 111.0 . .
H3PA C3P H3PB 109.0 . .
O1P C4P C3P 108.8(8) . .
O1P C4P H4PA 109.9 . .
C3P C4P H4PA 109.9 . .
O1P C4P H4PB 109.9 . .
C3P C4P H4PB 109.9 . .
H4PA C4P H4PB 108.3 . .
C5S O2S C5S 109.1(10) . 2_655
O2S C5S C6S 110.0(8) . .
O2S C5S H5SA 109.7 . .
C6S C5S H5SA 109.7 . .
O2S C5S H5SB 109.7 . .
C6S C5S H5SB 109.7 . .
H5SA C5S H5SB 108.2 . .
C6S C6S C5S 105.2(5) 2_655 .
C6S C6S H6SA 110.7 2_655 .
C5S C6S H6SA 110.7 . .
C6S C6S H6SB 110.7 2_655 .
C5S C6S H6SB 110.7 . .
H6SA C6S H6SB 108.8 . .
C7S O3S C7S 109(2) . 2
O3S C7S C8S 107.1(19) . .
O3S C7S H7SA 110.3 . .
C8S C7S H7SA 110.3 . .
O3S C7S H7SB 110.3 . .
C8S C7S H7SB 110.3 . .
H7SA C7S H7SB 108.6 . .
C8S C8S C7S 108.1(12) 2 .
C8S C8S H8SA 110.1 2 .
C7S C8S H8SA 110.1 . .
C8S C8S H8SB 110.1 2 .
C7S C8S H8SB 110.1 . .
H8SA C8S H8SB 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.114(4) .
Fe1 O1 2.151(4) .
Fe1 N3 2.169(5) .
Fe1 N5 2.169(5) .
Fe1 N6 2.204(4) .
Fe1 Fe2 2.4377(11) .
Fe1 Fe3 2.5114(11) .
Fe2 N3 2.142(4) .
Fe2 N6 2.146(4) .
Fe2 N1 2.153(4) .
Fe2 O2 2.154(4) .
Fe2 N4 2.181(4) .
Fe2 Fe3 2.5235(11) .
Fe3 O3L 2.101(4) .
Fe3 N1 2.169(5) .
Fe3 N5 2.176(5) .
Fe3 N4 2.182(4) .
Fe3 N2 2.203(5) .
N1 C6 1.398(7) .
N1 C3 1.456(7) .
N2 C18 1.406(7) .
N2 C4 1.465(7) .
N3 C30 1.401(7) .
N3 C5 1.455(7) .
N4 C12 1.425(7) .
N4 C11 1.434(7) .
N5 C23 1.417(7) .
N5 C24 1.425(7) .
N6 C35 1.415(7) .
N6 C36 1.429(7) .
C1 C2 1.545(7) .
C1 H1B 0.9800 .
C1 H1A 0.9800 .
C1 H1C 0.9800 .
C2 C5 1.518(7) .
C2 C4 1.520(8) .
C2 C3 1.526(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4B 0.9900 .
C4 H4A 0.9900 .
C5 H5B 0.9900 .
C5 H5A 0.9900 .
C6 C7 1.387(8) .
C6 C11 1.407(7) .
C7 C8 1.396(8) .
C7 H7 0.9500 .
C8 C9 1.350(8) .
C8 H8 0.9500 .
C9 C10 1.404(8) .
C9 H9 0.9500 .
C10 C11 1.381(8) .
C10 H10 0.9500 .
C12 C17 1.388(7) .
C12 C13 1.405(8) .
C13 C14 1.361(8) .
C13 H13 0.9500 .
C14 C15 1.377(9) .
C14 H14 0.9500 .
C15 C16 1.380(9) .
C15 H15 0.9500 .
C16 C17 1.389(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.388(8) .
C18 C23 1.404(8) .
C19 C20 1.402(9) .
C19 H19 0.9500 .
C20 C21 1.361(9) .
C20 H20 0.9500 .
C21 C22 1.384(9) .
C21 H21 0.9500 .
C22 C23 1.388(8) .
C22 H22 0.9500 .
C24 C29 1.397(8) .
C24 C25 1.396(8) .
C25 C26 1.377(8) .
C25 H25 0.9500 .
C26 C27 1.392(9) .
C26 H26 0.9500 .
C27 C28 1.377(9) .
C27 H27 0.9500 .
C28 C29 1.399(8) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.387(8) .
C30 C35 1.422(7) .
C31 C32 1.394(8) .
C31 H31 0.9500 .
C32 C33 1.371(8) .
C32 H32 0.9500 .
C33 C34 1.388(8) .
C33 H33 0.9500 .
C34 C35 1.392(7) .
C34 H34 0.9500 .
C36 C37 1.392(8) .
C36 C41 1.392(8) .
C37 C38 1.376(8) .
C37 H37 0.9500 .
C38 C39 1.385(9) .
C38 H38 0.9500 .
C39 C40 1.380(9) .
C39 H39 0.9500 .
C40 C41 1.392(8) .
C40 H40 0.9500 .
C41 H41 0.9500 .
O1 C4L 1.445(7) .
O1 C1L 1.459(7) .
C1L C2L 1.514(12) .
C1L H1LA 0.9900 .
C1L H1LB 0.9900 .
C2L C3L 1.569(14) .
C2L H2LA 0.9900 .
C2L H2LB 0.9900 .
C3L C4L 1.527(12) .
C3L H3LA 0.9900 .
C3L H3LB 0.9900 .
C4L H4LA 0.9900 .
C4L H4LB 0.9900 .
C2M C3M 1.557(17) .
C2M H2MA 0.9900 .
C2M H2MB 0.9900 .
C3M H3MA 0.9900 .
C3M H3MB 0.9900 .
O2 C8L 1.442(6) .
O2 C5L 1.462(7) .
C5L C6L 1.507(9) .
C5L H5LA 0.9900 .
C5L H5LB 0.9900 .
C6L C7L 1.504(9) .
C6L H6LA 0.9900 .
C6L H6LB 0.9900 .
C7L C8L 1.487(9) .
C7L H7LA 0.9900 .
C7L H7LB 0.9900 .
C8L H8LA 0.9900 .
C8L H8LB 0.9900 .
O3L C12L 1.461(14) .
O3L C9L 1.485(14) .
C9L C10L 1.550(18) .
C9L H9LA 0.9900 .
C9L H9LB 0.9900 .
C10L C11L 1.416(17) .
C10L H10A 0.9900 .
C10L H10B 0.9900 .
C11L C12L 1.510(17) .
C11L H11A 0.9900 .
C11L H11B 0.9900 .
C12L H12A 0.9900 .
C12L H12B 0.9900 .
C9M C10M 1.540(16) .
C9M H9MA 0.9900 .
C9M H9MB 0.9900 .
C10M C11M 1.416(15) .
C10M H10C 0.9900 .
C10M H10D 0.9900 .
C11M C12M 1.501(14) .
C11M H11C 0.9900 .
C11M H11D 0.9900 .
C12M H12C 0.9900 .
C12M H12D 0.9900 .
O1S C1S 1.399(16) .
O1S C4S 1.408(16) .
C1S C2S 1.513(15) .
C1S H1SB 0.9900 .
C1S H1SA 0.9900 .
C2S C3S 1.52(2) .
C2S H2SB 0.9900 .
C2S H2SA 0.9900 .
C3S C4S 1.516(16) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
O1P C1P 1.396(12) .
O1P C4P 1.411(10) .
C1P C2P 1.519(12) .
C1P H1PB 0.9900 .
C1P H1PA 0.9900 .
C2P C3P 1.514(14) .
C2P H2PB 0.9900 .
C2P H2PA 0.9900 .
C3P C4P 1.496(12) .
C3P H3PA 0.9900 .
C3P H3PB 0.9900 .
C4P H4PA 0.9900 .
C4P H4PB 0.9900 .
O2S C5S 1.374(9) .
O2S C5S 1.374(9) 2_655
C5S C6S 1.470(11) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S C6S 1.461(16) 2_655
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
O3S C7S 1.322(16) .
O3S C7S 1.323(16) 2
C7S C8S 1.356(18) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S C8S 1.31(4) 2
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139042702
