#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300183.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_4300183
loop_
_publ_author_name
'Teresa J. Neal'
'Seong-Joo Kang'
'Ilona Turowska-Tyrk'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
Magnetic Interactions in the High-Spin Iron(III) Oxooctaethylchlorinato
Derivative [Fe(oxoOEC)(Cl)] and Its π-Cation Radical
[Fe(oxoOEC.)(Cl)]SbCl6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              872
_journal_page_last               880
_journal_paper_doi               10.1021/ic991052w
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C36.78 H46 Cl2.57 Fe N4 O'
_chemical_formula_weight         707.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.79(3)
_cell_angle_beta                 92.03(3)
_cell_angle_gamma                104.84(3)
_cell_formula_units_Z            2
_cell_length_a                   9.174(2)
_cell_length_b                   13.522(3)
_cell_length_c                   14.838(3)
_cell_measurement_reflns_used    231
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     1766.6(7)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEPIII(Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16498
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        'no measurable crystal decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             745
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_obs          0.0950
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+13.5049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2163
_refine_ls_wR_factor_obs         0.1687
_reflns_number_observed          5266
_reflns_number_total             8848
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.5049P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.5049P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1766.6(6)
_cod_database_code               4300183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.76625(9) 0.90735(6) 0.70307(5) 0.0202(2) Uani 1 d . .
Cl(1 Cl 0.9417(2) 0.82100(11) 0.69506(9) 0.0270(3) Uani 1 d . .
N(1) N 0.6901(5) 0.8980(3) 0.5695(3) 0.0190(9) Uani 1 d . .
N(2) N 0.8773(5) 1.0585(3) 0.6935(3) 0.0211(9) Uani 1 d . .
N(3) N 0.7551(5) 0.9479(3) 0.8402(3) 0.0203(9) Uani 1 d . .
N(4) N 0.5810(5) 0.7783(3) 0.7141(3) 0.0215(9) Uani 1 d . .
C(A1 C 0.5935(6) 0.8145(4) 0.5185(4) 0.0225(11) Uani 1 d . .
C(A2 C 0.7533(6) 0.9639(4) 0.5074(3) 0.0186(10) Uani 1 d . .
C(A3 C 0.9206(6) 1.1014(4) 0.6159(3) 0.0201(10) Uani 1 d . .
C(A4 C 0.9518(6) 1.1302(4) 0.7640(3) 0.0195(10) Uani 1 d . .
C(A5 C 0.8424(6) 1.0362(4) 0.8910(4) 0.0214(11) Uani 1 d . .
C(A6 C 0.6878(6) 0.8851(4) 0.9023(3) 0.0219(11) Uani 1 d . .
C(A7 C 0.5496(6) 0.7382(4) 0.7943(4) 0.0249(11) Uani 1 d . .
C(A8 C 0.5095(6) 0.7092(4) 0.6442(4) 0.0232(11) Uani 1 d . .
C(B1 C 0.5952(6) 0.8288(4) 0.4238(3) 0.0204(11) Uani 1 d . .
C(B2 C 0.6921(6) 0.9211(4) 0.4161(3) 0.0213(11) Uani 1 d . .
C(B3 C 1.0259(6) 1.2000(4) 0.6363(4) 0.0229(11) Uani 1 d . .
C(B4 C 1.0440(6) 1.2190(4) 0.7295(4) 0.0215(11) Uani 1 d . .
C(B5 C 0.8270(6) 1.0288(5) 0.9862(4) 0.0255(12) Uani 1 d . .
C(B6 C 0.7313(6) 0.9354(5) 0.9939(4) 0.0256(12) Uani 1 d . .
C(B7 C 0.4531(7) 0.6315(4) 0.7763(4) 0.0276(12) Uani 1 d . .
C(B8 C 0.4271(7) 0.6073(4) 0.6747(4) 0.0287(13) Uani 1 d . .
C(M1 C 0.8626(6) 1.0558(4) 0.5289(3) 0.0204(10) Uani 1 d . .
H(M1 H 0.9023(6) 1.0915(4) 0.4795(3) 0.025 Uiso 1 calc R .
C(M2 C 0.9342(6) 1.1188(4) 0.8557(4) 0.0227(11) Uani 1 d . .
H(M2 H 0.9914(6) 1.1735(4) 0.8981(4) 0.027 Uiso 1 calc R .
C(M3 C 0.5934(6) 0.7863(5) 0.8801(4) 0.0258(12) Uani 1 d . .
H(M3 H 0.5560(6) 0.7491(5) 0.9291(4) 0.031 Uiso 1 calc R .
C(M4 C 0.5126(6) 0.7257(4) 0.5539(4) 0.0254(12) Uani 1 d . .
H(M4 H 0.4541(6) 0.6715(4) 0.5115(4) 0.031 Uiso 1 calc R .
C(11 C 0.5041(7) 0.7548(4) 0.3476(4) 0.0270(12) Uani 1 d . .
H(1A H 0.4888(7) 0.6838(4) 0.3639(4) 0.032 Uiso 1 calc R .
H(1B H 0.5622(7) 0.7602(4) 0.2926(4) 0.032 Uiso 1 calc R .
C(21 C 0.7319(6) 0.9723(5) 0.3334(4) 0.0275(12) Uani 1 d . .
H(2A H 0.7081(6) 0.9197(5) 0.2798(4) 0.033 Uiso 1 calc R .
H(2B H 0.8420(6) 1.0047(5) 0.3372(4) 0.033 Uiso 1 calc R .
C(31 C 1.0921(6) 1.2698(4) 0.5684(4) 0.0278(12) Uani 1 d . .
H(3A H 1.1151(6) 1.2277(4) 0.5149(4) 0.033 Uiso 1 calc R .
H(3B H 1.1888(6) 1.3164(4) 0.5951(4) 0.033 Uiso 1 calc R .
C(41 C 1.1356(6) 1.3145(4) 0.7866(4) 0.0270(12) Uani 1 d . .
H(4A H 1.2194(6) 1.3501(4) 0.7517(4) 0.032 Uiso 1 calc R .
H(4B H 1.1803(6) 1.2947(4) 0.8415(4) 0.032 Uiso 1 calc R .
C(51 C 0.9036(7) 1.1101(5) 1.0605(4) 0.0301(13) Uani 1 d . .
H(5A H 1.0087(7) 1.1398(5) 1.0451(4) 0.036 Uiso 1 calc R .
H(5B H 0.9081(7) 1.0777(5) 1.1171(4) 0.036 Uiso 1 calc R .
C(61 C 0.6756(7) 0.8894(5) 1.0780(4) 0.0321(14) Uani 1 d . .
H(6A H 0.7487(7) 0.9219(5) 1.1299(4) 0.039 Uiso 1 calc R .
H(6B H 0.6701(7) 0.8149(5) 1.0701(4) 0.039 Uiso 1 calc R .
C(71 C 0.2566(7) 0.5720(5) 0.6474(4) 0.0299(13) Uani 1 d . .
H(7A H 0.2422(7) 0.5663(5) 0.5805(4) 0.036 Uiso 1 calc R .
H(7B H 0.2152(7) 0.5027(5) 0.6663(4) 0.036 Uiso 1 calc R .
C(81 C 0.4978(8) 0.5218(5) 0.6426(5) 0.038(2) Uani 1 d . .
H(8A H 0.4742(8) 0.5038(5) 0.5764(5) 0.045 Uiso 1 calc R .
H(8B H 0.4510(8) 0.4602(5) 0.6726(5) 0.045 Uiso 1 calc R .
C(12 C 0.3515(7) 0.7733(6) 0.3258(5) 0.041(2) Uani 1 d . .
H(1C H 0.2958(23) 0.7203(22) 0.2781(23) 0.061 Uiso 1 calc R .
H(1D H 0.3657(7) 0.8413(16) 0.3048(31) 0.061 Uiso 1 calc R .
H(1E H 0.2942(22) 0.7703(37) 0.3805(9) 0.061 Uiso 1 calc R .
C(22 C 0.6478(7) 1.0543(5) 0.3205(4) 0.0326(13) Uani 1 d . .
H(2C H 0.6789(37) 1.0861(23) 0.2654(16) 0.049 Uiso 1 calc R .
H(2D H 0.6718(39) 1.1070(18) 0.3731(14) 0.049 Uiso 1 calc R .
H(2E H 0.5387(7) 1.0222(7) 0.3148(29) 0.049 Uiso 1 calc R .
C(32 C 0.9917(7) 1.3348(5) 0.5364(4) 0.0351(14) Uani 1 d . .
H(3C H 1.0471(18) 1.3829(24) 0.4965(24) 0.053 Uiso 1 calc R .
H(3D H 0.9626(41) 1.3736(26) 0.5890(5) 0.053 Uiso 1 calc R .
H(3E H 0.9009(24) 1.2898(6) 0.5030(26) 0.053 Uiso 1 calc R .
C(42 C 1.0399(7) 1.3886(5) 0.8153(5) 0.039(2) Uani 1 d . .
H(4C H 1.1054(10) 1.4527(14) 0.8465(28) 0.059 Uiso 1 calc R .
H(4D H 0.9649(35) 1.3568(15) 0.8564(25) 0.059 Uiso 1 calc R .
H(4E H 0.9881(42) 1.4035(29) 0.7615(5) 0.059 Uiso 1 calc R .
C(52 C 0.8268(8) 1.1973(6) 1.0783(4) 0.043(2) Uani 1 d . .
H(5C H 0.8843(31) 1.2478(19) 1.1273(23) 0.064 Uiso 1 calc R .
H(5D H 0.7239(20) 1.1692(8) 1.0961(31) 0.064 Uiso 1 calc R .
H(5E H 0.8230(49) 1.2308(24) 1.0230(11) 0.064 Uiso 1 calc R .
C(62 C 0.5217(7) 0.9035(6) 1.0994(4) 0.040(2) Uani 1 d . .
H(6C H 0.4927(24) 0.8760(33) 1.1567(17) 0.060 Uiso 1 calc R .
H(6D H 0.4472(12) 0.8667(30) 1.0505(16) 0.060 Uiso 1 calc R .
H(6E H 0.5256(15) 0.9770(6) 1.1050(31) 0.060 Uiso 1 calc R .
C(72 C 0.1671(7) 0.6442(5) 0.6890(5) 0.042(2) Uani 1 d . .
H(7C H 0.0603(11) 0.6176(20) 0.6683(26) 0.063 Uiso 1 calc R .
H(7D H 0.2062(36) 0.7129(10) 0.6701(26) 0.063 Uiso 1 calc R .
H(7E H 0.1775(44) 0.6484(29) 0.7553(5) 0.063 Uiso 1 calc R .
C(82 C 0.6716(8) 0.5483(6) 0.6617(6) 0.052(2) Uani 1 d . .
H(8C H 0.7095(12) 0.4908(18) 0.6359(32) 0.077 Uiso 1 calc R .
H(8D H 0.6960(9) 0.5605(40) 0.7274(6) 0.077 Uiso 1 calc R .
H(8E H 0.7192(9) 0.6104(24) 0.6339(31) 0.077 Uiso 1 calc R .
O(2) O 0.4045(5) 0.5733(4) 0.8340(3) 0.0449(12) Uani 1 d . .
C1A C 0.3241(20) 0.4907(13) 0.0386(8) 0.116(7) Uani 0.782(6) d P .
H(S1 H 0.3137(20) 0.4974(13) -0.0270(8) 0.140 Uiso 1 calc R .
H(S2 H 0.4111(20) 0.4611(13) 0.0476(8) 0.140 Uiso 1 calc R .
Cl1A Cl 0.3724(4) 0.6130(3) 0.0950(3) 0.0837(13) Uani 0.782(6) d P .
Cl2A Cl 0.1731(5) 0.4056(3) 0.0627(2) 0.102(2) Uani 0.782(6) d P .
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
N(1) Fe1 N(2) 87.5(2) . . ?
N(1) Fe1 N(3) 152.0(2) . . ?
N(2) Fe1 N(3) 87.9(2) . . ?
N(1) Fe1 N(4) 86.7(2) . . ?
N(2) Fe1 N(4) 157.7(2) . . ?
N(3) Fe1 N(4) 87.2(2) . . ?
N(1) Fe1 Cl(1 102.94(13) . . ?
N(2) Fe1 Cl(1 105.86(13) . . ?
N(3) Fe1 Cl(1 104.85(13) . . ?
N(4) Fe1 Cl(1 96.40(13) . . ?
C(A1 N(1) C(A2 105.3(4) . . ?
C(A1 N(1) Fe1 127.2(4) . . ?
C(A2 N(1) Fe1 125.9(3) . . ?
C(A3 N(2) C(A4 105.6(4) . . ?
C(A3 N(2) Fe1 126.7(3) . . ?
C(A4 N(2) Fe1 126.3(4) . . ?
C(A6 N(3) C(A5 105.4(4) . . ?
C(A6 N(3) Fe1 127.0(4) . . ?
C(A5 N(3) Fe1 126.0(4) . . ?
C(A8 N(4) C(A7 109.8(5) . . ?
C(A8 N(4) Fe1 125.1(4) . . ?
C(A7 N(4) Fe1 122.4(4) . . ?
N(1) C(A1 C(M4 124.4(5) . . ?
N(1) C(A1 C(B1 110.4(5) . . ?
C(M4 C(A1 C(B1 125.0(5) . . ?
C(M1 C(A2 N(1) 124.9(5) . . ?
C(M1 C(A2 C(B2 124.7(5) . . ?
N(1) C(A2 C(B2 110.3(5) . . ?
N(2) C(A3 C(M1 123.7(5) . . ?
N(2) C(A3 C(B3 111.1(5) . . ?
C(M1 C(A3 C(B3 125.2(5) . . ?
N(2) C(A4 C(M2 124.3(5) . . ?
N(2) C(A4 C(B4 110.5(4) . . ?
C(M2 C(A4 C(B4 125.2(5) . . ?
C(M2 C(A5 N(3) 125.0(5) . . ?
C(M2 C(A5 C(B5 124.5(5) . . ?
N(3) C(A5 C(B5 110.5(5) . . ?
N(3) C(A6 C(M3 124.6(5) . . ?
N(3) C(A6 C(B6 110.4(5) . . ?
C(M3 C(A6 C(B6 125.0(5) . . ?
C(M3 C(A7 N(4) 127.5(5) . . ?
C(M3 C(A7 C(B7 122.7(5) . . ?
N(4) C(A7 C(B7 109.8(5) . . ?
N(4) C(A8 C(M4 125.2(5) . . ?
N(4) C(A8 C(B8 112.5(5) . . ?
C(M4 C(A8 C(B8 122.3(5) . . ?
C(B2 C(B1 C(A1 107.6(5) . . ?
C(B2 C(B1 C(11 126.4(5) . . ?
C(A1 C(B1 C(11 126.0(5) . . ?
C(B1 C(B2 C(A2 106.3(5) . . ?
C(B1 C(B2 C(21 128.9(5) . . ?
C(A2 C(B2 C(21 124.8(5) . . ?
C(B4 C(B3 C(A3 106.5(5) . . ?
C(B4 C(B3 C(31 127.9(5) . . ?
C(A3 C(B3 C(31 125.5(5) . . ?
C(B3 C(B4 C(A4 106.4(5) . . ?
C(B3 C(B4 C(41 128.3(5) . . ?
C(A4 C(B4 C(41 125.2(5) . . ?
C(B6 C(B5 C(A5 107.0(5) . . ?
C(B6 C(B5 C(51 127.9(5) . . ?
C(A5 C(B5 C(51 125.1(5) . . ?
C(B5 C(B6 C(A6 106.6(5) . . ?
C(B5 C(B6 C(61 128.9(5) . . ?
C(A6 C(B6 C(61 124.4(5) . . ?
O(2) C(B7 C(A7 126.3(6) . . ?
O(2) C(B7 C(B8 126.9(5) . . ?
C(A7 C(B7 C(B8 106.9(5) . . ?
C(B7 C(B8 C(81 109.6(5) . . ?
C(B7 C(B8 C(A8 100.9(5) . . ?
C(81 C(B8 C(A8 112.0(5) . . ?
C(B7 C(B8 C(71 110.3(5) . . ?
C(81 C(B8 C(71 108.6(5) . . ?
C(A8 C(B8 C(71 115.1(5) . . ?
C(A2 C(M1 C(A3 126.5(5) . . ?
C(A5 C(M2 C(A4 126.7(5) . . ?
C(A7 C(M3 C(A6 125.9(5) . . ?
C(A8 C(M4 C(A1 126.5(5) . . ?
C(B1 C(11 C(12 113.6(5) . . ?
C(B2 C(21 C(22 112.8(5) . . ?
C(B3 C(31 C(32 114.7(5) . . ?
C(B4 C(41 C(42 112.0(5) . . ?
C(B5 C(51 C(52 114.4(5) . . ?
C(B6 C(61 C(62 112.4(5) . . ?
C(72 C(71 C(B8 113.9(5) . . ?
C(B8 C(81 C(82 114.4(5) . . ?
Cl2A C1A Cl1A 120.5(10) . . ?
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 N(1) 2.058(4) . ?
Fe1 N(2) 2.059(5) . ?
Fe1 N(3) 2.066(4) . ?
Fe1 N(4) 2.125(5) . ?
Fe1 Cl(1 2.217(2) . ?
N(1) C(A1 1.378(7) . ?
N(1) C(A2 1.386(6) . ?
N(2) C(A3 1.367(7) . ?
N(2) C(A4 1.381(6) . ?
N(3) C(A6 1.371(7) . ?
N(3) C(A5 1.386(7) . ?
N(4) C(A8 1.350(7) . ?
N(4) C(A7 1.367(7) . ?
C(A1 C(M4 1.402(8) . ?
C(A1 C(B1 1.438(7) . ?
C(A2 C(M1 1.382(7) . ?
C(A2 C(B2 1.452(7) . ?
C(A3 C(M1 1.398(7) . ?
C(A3 C(B3 1.429(7) . ?
C(A4 C(M2 1.394(7) . ?
C(A4 C(B4 1.432(7) . ?
C(A5 C(M2 1.379(8) . ?
C(A5 C(B5 1.435(7) . ?
C(A6 C(M3 1.393(8) . ?
C(A6 C(B6 1.452(7) . ?
C(A7 C(M3 1.367(8) . ?
C(A7 C(B7 1.479(8) . ?
C(A8 C(M4 1.380(8) . ?
C(A8 C(B8 1.514(8) . ?
C(B1 C(B2 1.353(8) . ?
C(B1 C(11 1.501(7) . ?
C(B2 C(21 1.480(8) . ?
C(B3 C(B4 1.378(7) . ?
C(B3 C(31 1.489(8) . ?
C(B4 C(41 1.505(7) . ?
C(B5 C(B6 1.359(8) . ?
C(B5 C(51 1.491(8) . ?
C(B6 C(61 1.498(8) . ?
C(B7 O(2) 1.239(7) . ?
C(B7 C(B8 1.507(8) . ?
C(B8 C(81 1.509(8) . ?
C(B8 C(71 1.540(8) . ?
C(11 C(12 1.513(8) . ?
C(21 C(22 1.527(8) . ?
C(31 C(32 1.521(8) . ?
C(41 C(42 1.531(8) . ?
C(51 C(52 1.526(8) . ?
C(61 C(62 1.513(8) . ?
C(71 C(72 1.527(8) . ?
C(81 C(82 1.551(10) . ?
C1A Cl2A 1.635(14) . ?
C1A Cl1A 1.72(2) . ?
