#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:37:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179386 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/83/4328390.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_4328390
loop_
_publ_author_name
'Loi H. Do'
'Genqiang Xue'
'Lawrence Que'
'Stephen J. Lippard'
_publ_section_title
;
 Evaluating the Identity and Diiron Core Transformations of a
 (μ-Oxo)diiron(III) Complex Supported by Electron-Rich
 Tris(pyridyl-2-methyl)amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2393
_journal_page_last               2402
_journal_paper_doi               10.1021/ic202379b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C124 H168 Cl6 Fe4 N24 O40'
_chemical_formula_weight         3070.92
_chemical_name_systematic
;
 ?
;
_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                 106.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.2258(19)
_cell_length_b                   11.7652(8)
_cell_length_c                   22.4938(15)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.21
_cell_volume                     7155.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63728
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.099
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0652
_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)+(0.0852P)²+41.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                6664
_reflns_number_total             7549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202379b_si_002_1.cif
_cod_data_source_block           Compound2
_cod_database_code               4328390
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 0.037848(17) 0.07134(4) -0.00611(2) 0.01915(15) Uani 1 1 d U . .
O1 O -0.06846(10) 0.3569(3) -0.24140(12) 0.0373(6) Uani 1 1 d . . .
N1 N 0.06174(10) 0.2471(2) 0.01453(13) 0.0224(6) Uani 1 1 d . . .
C1 C 0.01856(13) 0.3187(3) -0.01749(16) 0.0262(7) Uani 1 1 d . . .
H1A H 0.0291 0.3988 -0.0181 0.031 Uiso 1 1 calc R . .
H1B H -0.0068 0.3149 0.0051 0.031 Uiso 1 1 calc R . .
N2 N -0.00110(10) 0.1622(2) -0.08839(12) 0.0208(5) Uani 1 1 d . . .
C2 C -0.00290(12) 0.2761(3) -0.08307(15) 0.0225(6) Uani 1 1 d . . .
N3 N 0.09394(10) 0.0601(2) 0.08165(13) 0.0217(6) Uani 1 1 d . . .
C3 C -0.02473(12) 0.3460(3) -0.13327(16) 0.0259(7) Uani 1 1 d . . .
O4 O 0.01728(9) -0.0787(2) -0.02872(11) 0.0257(5) Uani 1 1 d U . .
N4 N 0.09693(10) 0.0787(2) -0.04758(13) 0.0201(5) Uani 1 1 d . . .
C4 C -0.04602(12) 0.2918(3) -0.19011(16) 0.0264(7) Uani 1 1 d . . .
C5 C -0.04466(12) 0.1745(3) -0.19654(15) 0.0251(7) Uani 1 1 d . . .
C6 C -0.02103(12) 0.1133(3) -0.14401(15) 0.0228(6) Uani 1 1 d . . .
H6A H -0.0187 0.0331 -0.1473 0.027 Uiso 1 1 calc R . .
C7 C -0.02592(16) 0.4734(3) -0.12758(19) 0.0365(9) Uani 1 1 d . . .
H7A H -0.0089 0.4957 -0.0848 0.055 Uiso 1 1 calc R . .
H7B H -0.0603 0.4993 -0.1384 0.055 Uiso 1 1 calc R . .
H7C H -0.0093 0.5081 -0.1558 0.055 Uiso 1 1 calc R . .
C8 C -0.11876(19) 0.3801(5) -0.2462(3) 0.0606(14) Uani 1 1 d . . .
H8A H -0.1332 0.4263 -0.2833 0.091 Uiso 1 1 calc R . .
H8B H -0.1209 0.4216 -0.2093 0.091 Uiso 1 1 calc R . .
H8C H -0.1370 0.3084 -0.2495 0.091 Uiso 1 1 calc R . .
C9 C -0.06820(14) 0.1153(4) -0.25714(17) 0.0333(8) Uani 1 1 d . . .
H9A H -0.0627 0.0332 -0.2519 0.050 Uiso 1 1 calc R . .
H9B H -0.0534 0.1433 -0.2888 0.050 Uiso 1 1 calc R . .
H9C H -0.1038 0.1309 -0.2702 0.050 Uiso 1 1 calc R . .
C10 C 0.07450(14) 0.2587(3) 0.08321(16) 0.0282(7) Uani 1 1 d . . .
H10A H 0.0439 0.2608 0.0964 0.034 Uiso 1 1 calc R . .
H10B H 0.0929 0.3303 0.0965 0.034 Uiso 1 1 calc R . .
C11 C 0.10585(12) 0.1585(3) 0.11257(15) 0.0223(6) Uani 1 1 d . . .
C12 C 0.14416(12) 0.1671(3) 0.16783(15) 0.0244(7) Uani 1 1 d . . .
C14 C 0.15852(12) -0.0354(3) 0.15813(15) 0.0224(6) Uani 1 1 d . . .
C16 C 0.15465(14) 0.2778(3) 0.20350(17) 0.0318(8) Uani 1 1 d . . .
H16A H 0.1316 0.3363 0.1812 0.048 Uiso 1 1 calc R . .
H16B H 0.1887 0.3017 0.2075 0.048 Uiso 1 1 calc R . .
H16C H 0.1504 0.2670 0.2449 0.048 Uiso 1 1 calc R . .
C17 C 0.25683(14) 0.0972(4) 0.23185(19) 0.0381(9) Uani 1 1 d . . .
H17A H 0.2825 0.0997 0.2718 0.057 Uiso 1 1 calc R . .
H17B H 0.2549 0.1712 0.2113 0.057 Uiso 1 1 calc R . .
H17C H 0.2650 0.0384 0.2056 0.057 Uiso 1 1 calc R . .
C18 C 0.18626(13) -0.1424(3) 0.18235(17) 0.0302(8) Uani 1 1 d . . .
H18A H 0.1719 -0.2059 0.1549 0.045 Uiso 1 1 calc R . .
H18B H 0.1839 -0.1579 0.2242 0.045 Uiso 1 1 calc R . .
H18C H 0.2211 -0.1332 0.1838 0.045 Uiso 1 1 calc R . .
C19 C 0.10547(13) 0.2725(3) -0.00802(17) 0.0254(7) Uani 1 1 d . . .
H19A H 0.1345 0.2860 0.0284 0.030 Uiso 1 1 calc R . .
H19B H 0.0990 0.3436 -0.0325 0.030 Uiso 1 1 calc R . .
C20 C 0.11832(12) 0.1798(3) -0.04750(14) 0.0205(6) Uani 1 1 d . . .
C21 C 0.15271(12) 0.2002(3) -0.07983(15) 0.0234(7) Uani 1 1 d . . .
C22 C 0.16463(12) 0.1091(3) -0.11295(15) 0.0229(7) Uani 1 1 d . . .
C23 C 0.14285(12) 0.0024(3) -0.11314(15) 0.0232(7) Uani 1 1 d . . .
C24 C 0.10889(12) -0.0075(3) -0.07964(15) 0.0226(6) Uani 1 1 d . . .
H24A H 0.0933 -0.0790 -0.0793 0.027 Uiso 1 1 calc R . .
C25 C 0.17711(17) 0.3144(3) -0.0785(2) 0.0390(9) Uani 1 1 d . . .
H25A H 0.1640 0.3673 -0.0534 0.059 Uiso 1 1 calc R . .
H25B H 0.1703 0.3437 -0.1209 0.059 Uiso 1 1 calc R . .
H25C H 0.2129 0.3064 -0.0602 0.059 Uiso 1 1 calc R . .
C26 C 0.24554(15) 0.0901(5) -0.1215(2) 0.0460(11) Uani 1 1 d . . .
H26A H 0.2652 0.1053 -0.1501 0.069 Uiso 1 1 calc R . .
H26B H 0.2456 0.0083 -0.1132 0.069 Uiso 1 1 calc R . .
H26C H 0.2598 0.1309 -0.0825 0.069 Uiso 1 1 calc R . .
C27 C 0.15342(15) -0.0974(3) -0.14938(19) 0.0335(8) Uani 1 1 d . . .
H27A H 0.1342 -0.1633 -0.1430 0.050 Uiso 1 1 calc R . .
H27B H 0.1888 -0.1155 -0.1351 0.050 Uiso 1 1 calc R . .
H27C H 0.1442 -0.0782 -0.1936 0.050 Uiso 1 1 calc R . .
C13 C 0.17104(12) 0.0682(3) 0.18852(15) 0.0230(7) Uani 1 1 d . . .
C15 C 0.11900(12) -0.0346(3) 0.10430(15) 0.0218(6) Uani 1 1 d . . .
H15A H 0.1094 -0.1041 0.0827 0.026 Uiso 1 1 calc R . .
N100 N 0.29062(16) 0.5904(5) 0.4439(2) 0.0567(11) Uani 1 1 d . . .
C100 C 0.2747(2) 0.3829(5) 0.4725(2) 0.0592(13) Uani 1 1 d . . .
H10C H 0.2510 0.3468 0.4369 0.089 Uiso 1 1 calc R . .
H10D H 0.2610 0.3835 0.5079 0.089 Uiso 1 1 calc R . .
H10E H 0.3058 0.3402 0.4835 0.089 Uiso 1 1 calc R . .
C101 C 0.28378(18) 0.4981(6) 0.4567(2) 0.0530(13) Uani 1 1 d . . .
Cl1A Cl 0.1352(3) 0.5938(7) 0.0459(4) 0.0341(4) Uani 0.599(6) 1 d PD A 1
O1A O 0.1672(2) 0.5460(6) 0.0134(3) 0.0559(7) Uani 0.599(6) 1 d PD A 1
O1B O 0.1495(2) 0.5575(6) 0.1099(3) 0.0559(7) Uani 0.599(6) 1 d PD A 1
O1C O 0.1331(2) 0.7133(5) 0.0427(3) 0.0559(7) Uani 0.599(6) 1 d PD A 1
O1D O 0.0852(3) 0.5484(7) 0.0182(3) 0.0559(7) Uani 0.599(6) 1 d PD A 1
Cl1B Cl 0.1323(5) 0.5899(10) 0.0456(6) 0.0341(4) Uani 0.401(6) 1 d PD A 2
O2A O 0.0878(4) 0.5477(10) 0.0015(5) 0.0559(7) Uani 0.401(6) 1 d PD A 2
O2B O 0.1711(3) 0.5968(9) 0.0179(5) 0.0559(7) Uani 0.401(6) 1 d PD A 2
O2C O 0.1175(3) 0.6959(7) 0.0638(4) 0.0559(7) Uani 0.401(6) 1 d PD A 2
O2D O 0.1452(3) 0.5072(8) 0.0946(4) 0.0559(7) Uani 0.401(6) 1 d PD A 2
N200 N 0.1839(2) 0.3941(4) 0.3512(2) 0.0650(13) Uani 1 1 d . . .
C200 C 0.1434(3) 0.3980(5) 0.3581(3) 0.0630(14) Uani 1 1 d . . .
C201 C 0.0925(3) 0.4060(8) 0.3624(4) 0.100(3) Uani 1 1 d . . .
H20A H 0.0698 0.4204 0.3211 0.149 Uiso 1 1 calc R . .
H20B H 0.0903 0.4684 0.3904 0.149 Uiso 1 1 calc R . .
H20C H 0.0835 0.3344 0.3787 0.149 Uiso 1 1 calc R . .
O3 O 0.21004(9) 0.0714(2) 0.24195(11) 0.0290(6) Uani 1 1 d . . .
O2 O 0.19594(9) 0.1275(2) -0.14878(12) 0.0304(6) Uani 1 1 d . . .
Cl3A Cl -0.0002(5) 0.2157(3) 0.2477(9) 0.0454(15) Uani 0.287(3) 1 d PD B -1
O3D O 0.0296(6) 0.1518(14) 0.2993(10) 0.080(2) Uani 0.287(3) 1 d PD B -1
O3C O 0.0286(5) 0.3051(11) 0.2350(9) 0.080(2) Uani 0.287(3) 1 d PD B -1
O3B O -0.0149(6) 0.1422(14) 0.1953(10) 0.080(2) Uani 0.287(3) 1 d PD B -1
O3A O -0.0420(5) 0.2578(12) 0.2620(8) 0.080(2) Uani 0.287(3) 1 d PD B -1
Cl4A Cl -0.0006(2) 0.2133(4) 0.2948(4) 0.0487(18) Uani 0.213(3) 1 d PD B -2
O4D O 0.0239(7) 0.1115(14) 0.2785(10) 0.080(2) Uani 0.213(3) 1 d PD B -2
O4C O 0.0145(6) 0.3153(13) 0.2653(9) 0.080(2) Uani 0.213(3) 1 d PD B -2
O4B O -0.0528(5) 0.1994(15) 0.2812(9) 0.080(2) Uani 0.213(3) 1 d PD B -2
O4A O 0.0226(6) 0.2309(15) 0.3655(7) 0.080(2) Uani 0.213(3) 1 d PD B -2
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'
Cl Cl 0.1484 0.1585 '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
O4 Fe1 O4 85.99(11) . 5
O4 Fe1 N4 98.00(10) . .
O4 Fe1 N4 174.72(10) 5 .
O4 Fe1 N2 101.10(10) . .
O4 Fe1 N2 93.11(10) 5 .
N4 Fe1 N2 82.76(10) . .
O4 Fe1 N3 106.18(11) . .
O4 Fe1 N3 95.56(10) 5 .
N4 Fe1 N3 86.67(10) . .
N2 Fe1 N3 151.85(11) . .
O4 Fe1 N1 176.66(10) . .
O4 Fe1 N1 96.12(10) 5 .
N4 Fe1 N1 79.74(10) . .
N2 Fe1 N1 76.24(10) . .
N3 Fe1 N1 76.24(10) . .
O4 Fe1 Fe1 43.72(7) . 5
O4 Fe1 Fe1 42.27(7) 5 5
N4 Fe1 Fe1 141.61(8) . 5
N2 Fe1 Fe1 99.64(8) . 5
N3 Fe1 Fe1 104.77(8) . 5
N1 Fe1 Fe1 138.33(8) . 5
C4 O1 C8 112.3(3) . .
C1 N1 C10 111.8(3) . .
C1 N1 C19 111.4(3) . .
C10 N1 C19 110.9(3) . .
C1 N1 Fe1 105.9(2) . .
C10 N1 Fe1 106.0(2) . .
C19 N1 Fe1 110.65(19) . .
N1 C1 C2 109.2(3) . .
C6 N2 C2 119.5(3) . .
C6 N2 Fe1 124.2(2) . .
C2 N2 Fe1 116.2(2) . .
N2 C2 C3 122.4(3) . .
N2 C2 C1 113.7(3) . .
C3 C2 C1 123.9(3) . .
C15 N3 C11 119.6(3) . .
C15 N3 Fe1 124.7(2) . .
C11 N3 Fe1 115.5(2) . .
C2 C3 C4 116.5(3) . .
C2 C3 C7 122.4(3) . .
C4 C3 C7 121.1(3) . .
Fe1 O4 Fe1 94.01(11) . 5
C20 N4 C24 119.4(3) . .
C20 N4 Fe1 116.5(2) . .
C24 N4 Fe1 123.5(2) . .
O1 C4 C5 119.0(3) . .
O1 C4 C3 119.0(3) . .
C5 C4 C3 122.0(3) . .
C6 C5 C4 116.7(3) . .
C6 C5 C9 120.9(3) . .
C4 C5 C9 122.4(3) . .
N2 C6 C5 122.9(3) . .
N1 C10 C11 108.6(3) . .
N3 C11 C12 122.5(3) . .
N3 C11 C10 114.8(3) . .
C12 C11 C10 122.7(3) . .
C13 C12 C11 116.4(3) . .
C13 C12 C16 122.4(3) . .
C11 C12 C16 121.2(3) . .
C15 C14 C13 116.6(3) . .
C15 C14 C18 121.8(3) . .
C13 C14 C18 121.6(3) . .
N1 C19 C20 114.5(3) . .
N4 C20 C21 122.5(3) . .
N4 C20 C19 117.3(3) . .
C21 C20 C19 120.2(3) . .
C20 C21 C22 117.2(3) . .
C20 C21 C25 121.8(3) . .
C22 C21 C25 121.0(3) . .
O2 C22 C23 119.7(3) . .
O2 C22 C21 119.0(3) . .
C23 C22 C21 121.1(3) . .
C24 C23 C22 116.6(3) . .
C24 C23 C27 120.3(3) . .
C22 C23 C27 123.1(3) . .
N4 C24 C23 123.3(3) . .
O3 C13 C14 118.6(3) . .
O3 C13 C12 119.3(3) . .
C14 C13 C12 122.0(3) . .
N3 C15 C14 122.7(3) . .
N100 C101 C100 179.4(6) . .
O1C Cl1A O1A 113.0(6) . .
O1C Cl1A O1B 110.0(7) . .
O1A Cl1A O1B 110.8(6) . .
O1C Cl1A O1D 108.6(6) . .
O1A Cl1A O1D 108.1(6) . .
O1B Cl1A O1D 106.0(6) . .
O2B Cl1B O2C 114.1(9) . .
O2B Cl1B O2D 108.6(9) . .
O2C Cl1B O2D 114.1(9) . .
O2B Cl1B O2A 110.4(9) . .
O2C Cl1B O2A 103.3(9) . .
O2D Cl1B O2A 105.9(9) . .
N200 C200 C201 176.2(7) . .
C13 O3 C17 114.1(3) . .
C22 O2 C26 114.6(3) . .
O3A Cl3A O3C 110.8(9) . .
O3A Cl3A O3B 109.9(11) . .
O3C Cl3A O3B 109.5(11) . .
O3A Cl3A O3D 109.8(11) . .
O3C Cl3A O3D 108.4(10) . .
O3B Cl3A O3D 108.3(7) . .
O4B Cl4A O4D 112.5(9) . .
O4B Cl4A O4C 114.0(8) . .
O4D Cl4A O4C 109.2(9) . .
O4B Cl4A O4A 109.9(9) . .
O4D Cl4A O4A 105.8(8) . .
O4C Cl4A O4A 104.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.883(3) .
Fe1 O4 1.934(2) 5
Fe1 N4 2.134(3) .
Fe1 N2 2.147(3) .
Fe1 N3 2.151(3) .
Fe1 N1 2.183(3) .
Fe1 Fe1 2.7920(9) 5
O1 C4 1.379(4) .
O1 C8 1.419(6) .
N1 C1 1.487(4) .
N1 C10 1.488(4) .
N1 C19 1.493(4) .
C1 C2 1.510(5) .
N2 C6 1.345(4) .
N2 C2 1.348(4) .
C2 C3 1.390(5) .
N3 C15 1.339(4) .
N3 C11 1.343(4) .
C3 C4 1.401(5) .
C3 C7 1.505(5) .
O4 Fe1 1.934(2) 5
N4 C20 1.334(4) .
N4 C24 1.343(4) .
C4 C5 1.389(5) .
C5 C6 1.381(5) .
C5 C9 1.505(5) .
C10 C11 1.507(5) .
C11 C12 1.397(5) .
C12 C13 1.394(5) .
C12 C16 1.513(5) .
C14 C15 1.391(5) .
C14 C13 1.392(5) .
C14 C18 1.499(5) .
C17 O3 1.435(4) .
C19 C20 1.515(4) .
C20 C21 1.390(5) .
C21 C22 1.400(5) .
C21 C25 1.506(5) .
C22 O2 1.373(4) .
C22 C23 1.397(5) .
C23 C24 1.384(5) .
C23 C27 1.507(5) .
C26 O2 1.427(5) .
C13 O3 1.378(4) .
N100 C101 1.154(7) .
C100 C101 1.443(9) .
Cl1A O1C 1.408(9) .
Cl1A O1A 1.430(9) .
Cl1A O1B 1.444(9) .
Cl1A O1D 1.469(9) .
Cl1B O2B 1.410(12) .
Cl1B O2C 1.413(12) .
Cl1B O2D 1.435(12) .
Cl1B O2A 1.446(12) .
N200 C200 1.200(8) .
C200 C201 1.470(10) .
Cl3A O3A 1.399(13) .
Cl3A O3C 1.407(12) .
Cl3A O3B 1.424(13) .
Cl3A O3D 1.435(13) .
Cl4A O4B 1.425(15) .
Cl4A O4D 1.481(15) .
Cl4A O4C 1.491(15) .
Cl4A O4A 1.551(15) .
