#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006216.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_7006216
loop_
_publ_author_name
'Eroy-Reveles, Aura A.'
'Hoffman-Luca, C. Gianna'
'Mascharak, Pradip K.'
_publ_section_title
;
 Formation of a triply bridged µ-oxo diiron(iii) core stabilized
 by two deprotonated carboxamide groups upon photorelease of NO from a
 {Fe--NO}6 iron nitrosyl
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5268
_journal_paper_doi               10.1039/b710076k
_journal_year                    2007
_chemical_formula_moiety
;
C48 H44 Fe2 N10 O3, C4 H10 O, 2(Cl O4), 2(C2 H3 N), C2 H3 N
;
_chemical_formula_sum            'C58 H63 Cl2 Fe2 N13 O12'
_chemical_formula_weight         1316.81
_chemical_name_common            '[QPaPy2)FeOFe(QPaPy2)](ClO4)2.3CH3CN.Et2O'
_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                 110.332(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6095(10)
_cell_length_b                   16.2853(8)
_cell_length_c                   19.6444(10)
_cell_measurement_reflns_used    8275
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.0
_cell_volume                     5882.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'Apex2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       ω/2θ-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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37288
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10(Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s²(Fo²)+(0.0737P)²+19.1497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                4775
_reflns_number_total             6751
_reflns_threshold_expression     I>2\\s(I)
_cod_data_source_file            b710076k.txt
_cod_data_source_block           mn1815
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006216
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 0.43348(2) 0.58805(3) 0.18148(2) 0.01820(13) Uani 1 1 d . . .
O1 O 0.49859(11) 0.65968(13) 0.34940(11) 0.0221(5) Uani 1 1 d . . .
O2 O 0.5000 0.52964(18) 0.2500 0.0203(6) Uani 1 2 d S . .
N1 N 0.33327(16) 0.73826(18) 0.34000(15) 0.0302(6) Uani 1 1 d . . .
N2 N 0.40762(14) 0.68307(16) 0.24100(13) 0.0217(5) Uani 1 1 d . . .
N3 N 0.34168(13) 0.52161(16) 0.19016(13) 0.0219(5) Uani 1 1 d . . .
N4 N 0.34045(14) 0.64573(17) 0.09456(13) 0.0226(5) Uani 1 1 d . . .
N5 N 0.42228(13) 0.51910(16) 0.08344(13) 0.0216(5) Uani 1 1 d . . .
C1 C 0.3029(2) 0.7787(2) 0.38371(19) 0.0359(9) Uani 1 1 d . . .
C2 C 0.2261(2) 0.7765(3) 0.3642(2) 0.0463(10) Uani 1 1 d . . .
H2 H 0.1973 0.7472 0.3222 0.056 Uiso 1 1 calc R . .
C3 C 0.1934(3) 0.8169(3) 0.4061(3) 0.0575(13) Uani 1 1 d . . .
H3 H 0.1420 0.8154 0.3931 0.069 Uiso 1 1 calc R . .
C4 C 0.2351(3) 0.8599(3) 0.4675(3) 0.0600(15) Uani 1 1 d . . .
H4 H 0.2116 0.8872 0.4961 0.072 Uiso 1 1 calc R . .
C5 C 0.3084(3) 0.8639(3) 0.4877(2) 0.0562(13) Uani 1 1 d . . .
H5 H 0.3357 0.8939 0.5298 0.067 Uiso 1 1 calc R . .
C6 C 0.3450(2) 0.8225(3) 0.4453(2) 0.0433(10) Uani 1 1 d . . .
C7 C 0.4205(2) 0.8253(3) 0.46149(19) 0.0447(10) Uani 1 1 d . . .
H7 H 0.4506 0.8545 0.5029 0.054 Uiso 1 1 calc R . .
C8 C 0.4503(2) 0.7858(2) 0.41749(19) 0.0360(8) Uani 1 1 d . . .
H8 H 0.5013 0.7871 0.4278 0.043 Uiso 1 1 calc R . .
C9 C 0.40430(18) 0.7431(2) 0.35639(17) 0.0271(7) Uani 1 1 d . . .
C10 C 0.43781(16) 0.69324(19) 0.31092(16) 0.0211(6) Uani 1 1 d . . .
C11 C 0.34138(18) 0.7291(2) 0.19855(16) 0.0262(7) Uani 1 1 d . . .
H11A H 0.3435 0.7857 0.2176 0.031 Uiso 1 1 calc R . .
H11B H 0.2976 0.7018 0.2020 0.031 Uiso 1 1 calc R . .
C12 C 0.33795(18) 0.7310(2) 0.11993(17) 0.0262(7) Uani 1 1 d . . .
H12A H 0.2924 0.7581 0.0892 0.031 Uiso 1 1 calc R . .
H12B H 0.3795 0.7628 0.1161 0.031 Uiso 1 1 calc R . .
C13 C 0.34746(17) 0.4654(2) 0.24201(16) 0.0239(6) Uani 1 1 d . . .
H13 H 0.3945 0.4508 0.2743 0.029 Uiso 1 1 calc R . .
C14 C 0.28754(18) 0.4282(2) 0.25008(18) 0.0281(7) Uani 1 1 d . . .
H14 H 0.2931 0.3877 0.2865 0.034 Uiso 1 1 calc R . .
C15 C 0.21882(18) 0.4512(2) 0.20376(19) 0.0320(8) Uani 1 1 d . . .
H15 H 0.1766 0.4270 0.2085 0.038 Uiso 1 1 calc R . .
C16 C 0.21256(17) 0.5093(2) 0.15100(18) 0.0308(8) Uani 1 1 d . . .
H16 H 0.1660 0.5262 0.1193 0.037 Uiso 1 1 calc R . .
C17 C 0.27547(16) 0.5431(2) 0.14474(16) 0.0229(6) Uani 1 1 d . . .
C18 C 0.27141(17) 0.6006(2) 0.08384(17) 0.0276(7) Uani 1 1 d . . .
H18A H 0.2583 0.5689 0.0381 0.033 Uiso 1 1 calc R . .
H18B H 0.2322 0.6410 0.0785 0.033 Uiso 1 1 calc R . .
C19 C 0.35834(18) 0.6422(2) 0.02707(16) 0.0251(7) Uani 1 1 d . . .
H19A H 0.3953 0.6843 0.0288 0.030 Uiso 1 1 calc R . .
H19B H 0.3143 0.6535 -0.0156 0.030 Uiso 1 1 calc R . .
C20 C 0.38727(16) 0.5577(2) 0.02059(16) 0.0237(7) Uani 1 1 d . . .
C21 C 0.38088(19) 0.5235(2) -0.04609(18) 0.0320(8) Uani 1 1 d . . .
H21A H 0.3565 0.5522 -0.0899 0.038 Uiso 1 1 calc R . .
C22 C 0.4107(2) 0.4468(2) -0.0475(2) 0.0364(8) Uani 1 1 d . . .
H22 H 0.4069 0.4220 -0.0925 0.044 Uiso 1 1 calc R . .
C23 C 0.44593(19) 0.4067(2) 0.0170(2) 0.0322(8) Uani 1 1 d . . .
H23 H 0.4663 0.3537 0.0170 0.039 Uiso 1 1 calc R . .
C24 C 0.45124(17) 0.4446(2) 0.08150(18) 0.0259(7) Uani 1 1 d . . .
H24 H 0.4761 0.4172 0.1259 0.031 Uiso 1 1 calc R . .
Cl1 Cl 0.60520(5) 0.22206(6) 0.12159(5) 0.0374(2) Uani 1 1 d . . .
O4 O 0.60004(17) 0.1753(2) 0.05837(16) 0.0603(9) Uani 1 1 d . A .
O5 O 0.6239(9) 0.1773(11) 0.1838(9) 0.076(5) Uani 0.533(11) 1 d P A 1
O6 O 0.6748(3) 0.2692(4) 0.1288(3) 0.048(2) Uani 0.533(11) 1 d P A 1
O7 O 0.5524(5) 0.2769(7) 0.1065(4) 0.078(4) Uani 0.533(11) 1 d P A 1
O5B O 0.6519(10) 0.1893(13) 0.1865(10) 0.087(7) Uani 0.467(11) 1 d P A 2
O6B O 0.6086(11) 0.3059(6) 0.1219(5) 0.134(8) Uani 0.467(11) 1 d P A 2
O7B O 0.5304(5) 0.2083(10) 0.1267(6) 0.111(5) Uani 0.467(11) 1 d P A 2
N6 N 0.6930(2) 0.9347(3) 0.3872(2) 0.0508(9) Uani 1 1 d . . .
C25 C 0.6916(4) 0.9935(3) 0.3609(3) 0.0672(15) Uani 1 1 d . . .
C26 C 0.6929(7) 1.0729(4) 0.3276(4) 0.167(5) Uani 1 1 d . . .
H26A H 0.7154 1.1136 0.3655 0.250 Uiso 1 1 calc R . .
H26B H 0.6430 1.0898 0.2996 0.250 Uiso 1 1 calc R . .
H26C H 0.7211 1.0687 0.2952 0.250 Uiso 1 1 calc R . .
N7 N 0.494(2) 0.3267(12) 0.2463(16) 0.196(10) Uani 0.50 1 d P B -1
C27 C 0.4916(16) 0.2683(8) 0.242(2) 0.102(11) Uani 0.50 1 d P B -1
C28 C 0.4593(9) 0.1920(10) 0.1995(11) 0.149(9) Uani 0.50 1 d P B -1
H28A H 0.4983 0.1580 0.1941 0.223 Uiso 0.50 1 calc PR B -1
H28B H 0.4256 0.2076 0.1514 0.223 Uiso 0.50 1 calc PR B -1
H28C H 0.4331 0.1610 0.2253 0.223 Uiso 0.50 1 calc PR B -1
O3 O 0.5000 -0.0150(4) 0.2500 0.124(3) Uani 1 2 d S . .
C29 C 0.4985(4) -0.0684(4) 0.3117(5) 0.102(2) Uani 1 1 d . . .
H29A H 0.5404 -0.1066 0.3262 0.122 Uiso 1 1 calc R . .
H29B H 0.4531 -0.1009 0.2975 0.122 Uiso 1 1 calc R . .
C30 C 0.5029(6) -0.0090(5) 0.3755(7) 0.162(5) Uani 1 1 d . . .
H30A H 0.5105 -0.0410 0.4198 0.243 Uiso 1 1 calc R . .
H30B H 0.4573 0.0219 0.3634 0.243 Uiso 1 1 calc R . .
H30C H 0.5435 0.0292 0.3832 0.243 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'
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
_geom_angle_publ_flag
O2 Fe1 O1 98.56(8) . 2_655 ?
O2 Fe1 N2 103.08(9) . . ?
O1 Fe1 N2 93.07(9) 2_655 . ?
O2 Fe1 N3 94.83(9) . . ?
O1 Fe1 N3 166.11(9) 2_655 . ?
N2 Fe1 N3 87.48(10) . . ?
O2 Fe1 N5 102.41(9) . . ?
O1 Fe1 N5 84.62(9) 2_655 . ?
N2 Fe1 N5 154.46(10) . . ?
N3 Fe1 N5 88.90(9) . . ?
O2 Fe1 N4 172.00(10) . . ?
O1 Fe1 N4 88.63(9) 2_655 . ?
N2 Fe1 N4 79.89(10) . . ?
N3 Fe1 N4 77.79(10) . . ?
N5 Fe1 N4 74.63(10) . . ?
C10 O1 Fe1 129.89(19) . 2_655 ?
Fe1 O2 Fe1 115.74(16) 2_655 . ?
C9 N1 C1 118.1(3) . . ?
C10 N2 C11 121.2(3) . . ?
C10 N2 Fe1 124.7(2) . . ?
C11 N2 Fe1 113.14(18) . . ?
C17 N3 C13 119.3(3) . . ?
C17 N3 Fe1 117.2(2) . . ?
C13 N3 Fe1 123.2(2) . . ?
C12 N4 C19 112.4(2) . . ?
C12 N4 C18 112.0(2) . . ?
C19 N4 C18 109.9(2) . . ?
C12 N4 Fe1 104.57(18) . . ?
C19 N4 Fe1 106.46(18) . . ?
C18 N4 Fe1 111.26(19) . . ?
C20 N5 C24 118.8(3) . . ?
C20 N5 Fe1 115.8(2) . . ?
C24 N5 Fe1 125.2(2) . . ?
N1 C1 C6 122.1(3) . . ?
N1 C1 C2 118.0(4) . . ?
C6 C1 C2 119.9(3) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 118.2(3) . . ?
C1 C6 C5 118.3(4) . . ?
C7 C6 C5 123.5(4) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 123.1(3) . . ?
N1 C9 C10 117.5(3) . . ?
C8 C9 C10 119.1(3) . . ?
O1 C10 N2 123.5(3) . . ?
O1 C10 C9 112.5(3) . . ?
N2 C10 C9 123.9(3) . . ?
N2 C11 C12 107.6(2) . . ?
N2 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N4 C12 C11 109.1(3) . . ?
N4 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C14 122.4(3) . . ?
N3 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 121.3(3) . . ?
N3 C17 C18 117.7(3) . . ?
C16 C17 C18 120.9(3) . . ?
N4 C18 C17 113.7(3) . . ?
N4 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
N4 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N4 C19 C20 108.8(3) . . ?
N4 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N5 C20 C21 121.9(3) . . ?
N5 C20 C19 115.9(3) . . ?
C21 C20 C19 122.1(3) . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N5 C24 C23 122.1(3) . . ?
N5 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
O7 Cl1 O5 120.7(8) . . ?
O5 Cl1 O6B 122.3(10) . . ?
O7 Cl1 O5B 132.8(8) . . ?
O6B Cl1 O5B 111.3(10) . . ?
O7 Cl1 O4 110.6(4) . . ?
O5 Cl1 O4 114.3(9) . . ?
O6B Cl1 O4 121.6(6) . . ?
O5B Cl1 O4 114.7(8) . . ?
O6B Cl1 O7B 101.2(10) . . ?
O5B Cl1 O7B 103.0(9) . . ?
O4 Cl1 O7B 101.5(4) . . ?
O7 Cl1 O6 106.7(6) . . ?
O5 Cl1 O6 103.5(7) . . ?
O4 Cl1 O6 98.0(3) . . ?
N6 C25 C26 177.7(9) . . ?
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 . . ?
N7 C27 C28 150(3) . . ?
C29 O3 C29 109.1(7) . 2_655 ?
O3 C29 C30 106.2(6) . . ?
O3 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O3 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
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 . . ?
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 O2 1.7883(16) . ?
Fe1 O1 2.016(2) 2_655 ?
Fe1 N2 2.105(3) . ?
Fe1 N3 2.157(3) . ?
Fe1 N5 2.173(3) . ?
Fe1 N4 2.227(3) . ?
O1 C10 1.290(4) . ?
O1 Fe1 2.016(2) 2_655 ?
O2 Fe1 1.7883(16) 2_655 ?
N1 C9 1.319(4) . ?
N1 C1 1.372(4) . ?
N2 C10 1.304(4) . ?
N2 C11 1.481(4) . ?
N3 C17 1.342(4) . ?
N3 C13 1.344(4) . ?
N4 C12 1.483(4) . ?
N4 C19 1.486(4) . ?
N4 C18 1.489(4) . ?
N5 C20 1.342(4) . ?
N5 C24 1.346(4) . ?
C1 C6 1.400(6) . ?
C1 C2 1.419(6) . ?
C2 C3 1.375(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.442(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(6) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.516(4) . ?
C11 C12 1.523(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.500(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.510(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.389(4) . ?
C21 C22 1.383(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Cl1 O7 1.321(6) . ?
Cl1 O5 1.360(13) . ?
Cl1 O6B 1.367(9) . ?
Cl1 O5B 1.392(18) . ?
Cl1 O4 1.430(3) . ?
Cl1 O7B 1.522(8) . ?
Cl1 O6 1.529(5) . ?
N6 C25 1.083(6) . ?
C25 C26 1.454(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N7 C27 0.95(2) . ?
C27 C28 1.51(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O3 C29 1.501(8) . ?
O3 C29 1.501(8) 2_655 ?
C29 C30 1.561(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
