#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014958.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_7014958
loop_
_publ_author_name
'Liu, Yu-Chiao'
'Tu, Ling-Kuang'
'Yen, Tao-Hung'
'Lee, Gene-Hsiang'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Influences on the rotated structure of diiron dithiolate complexes:
 electronic asymmetry vs. secondary coordination sphere interaction
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2528
_journal_paper_doi               10.1039/c0dt01332c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C76 H82 Cl4 Fe4 N2 O8 P4 S4'
_chemical_formula_weight         1768.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.2687(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7127(2)
_cell_length_b                   13.9213(2)
_cell_length_c                   18.6454(3)
_cell_measurement_reflns_used    23077
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.64
_cell_volume                     4067.20(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23077
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0445
_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)+(0.0719P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                6423
_reflns_number_total             9311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01332C.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014958
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.40088(2) 0.15198(3) 0.18104(2) 0.02353(11) Uani 1 1 d . . .
Fe2 Fe 0.52650(3) 0.03710(3) 0.18084(2) 0.02824(12) Uani 1 1 d . . .
S1 S 0.52333(4) 0.18452(5) 0.12707(4) 0.02665(16) Uani 1 1 d . . .
S2 S 0.59581(4) -0.02487(5) -0.10716(4) 0.02589(16) Uani 1 1 d . . .
P1 P 0.42716(5) 0.26481(5) 0.26343(4) 0.02691(17) Uani 1 1 d . . .
P2 P 0.28997(5) 0.23653(5) 0.14047(4) 0.02820(18) Uani 1 1 d . . .
N1 N 0.58579(16) 0.20465(16) -0.08027(13) 0.0352(6) Uani 1 1 d . . .
C1 C 0.33639(18) 0.09193(19) 0.23769(15) 0.0305(7) Uani 1 1 d . . .
C2 C 0.4908(2) -0.0484(2) 0.24201(17) 0.0379(7) Uani 1 1 d . . .
C3 C 0.6044(2) 0.0799(2) 0.24691(18) 0.0393(8) Uani 1 1 d . . .
C4 C 0.59633(19) -0.0314(2) 0.12770(16) 0.0348(7) Uani 1 1 d . . .
C5 C 0.51963(19) 0.1634(2) 0.02922(15) 0.0320(7) Uani 1 1 d . . .
H5A H 0.5461 0.1005 0.0200 0.038 Uiso 1 1 calc R . .
H5B H 0.4594 0.1609 0.0096 0.038 Uiso 1 1 calc R . .
C6 C 0.5663(2) 0.24214(19) -0.00940(16) 0.0372(8) Uani 1 1 d . . .
H6A H 0.5299 0.3001 -0.0154 0.045 Uiso 1 1 calc R . .
H6B H 0.6197 0.2599 0.0190 0.045 Uiso 1 1 calc R . .
C7 C 0.66704(19) 0.1531(2) -0.07601(17) 0.0383(8) Uani 1 1 d . . .
H7A H 0.6783 0.1272 -0.0267 0.046 Uiso 1 1 calc R . .
H7B H 0.7133 0.1989 -0.0848 0.046 Uiso 1 1 calc R . .
C8 C 0.66910(18) 0.07043(19) -0.12979(16) 0.0321(7) Uani 1 1 d . . .
H8A H 0.7278 0.0444 -0.1293 0.039 Uiso 1 1 calc R . .
H8B H 0.6527 0.0945 -0.1788 0.039 Uiso 1 1 calc R . .
C9 C 0.5773(3) 0.2750(2) -0.13930(18) 0.0562(11) Uani 1 1 d . . .
H9 H 0.6019 0.2440 -0.1815 0.067 Uiso 1 1 calc R . .
C10 C 0.6265(4) 0.3681(3) -0.1254(2) 0.0920(18) Uani 1 1 d . . .
H10A H 0.5982 0.4070 -0.0904 0.138 Uiso 1 1 calc R . .
H10B H 0.6282 0.4039 -0.1705 0.138 Uiso 1 1 calc R . .
H10C H 0.6849 0.3534 -0.1064 0.138 Uiso 1 1 calc R . .
C11 C 0.4838(3) 0.2937(3) -0.1616(2) 0.0780(15) Uani 1 1 d . . .
H11A H 0.4550 0.2327 -0.1733 0.117 Uiso 1 1 calc R . .
H11B H 0.4793 0.3357 -0.2040 0.117 Uiso 1 1 calc R . .
H11C H 0.4568 0.3249 -0.1220 0.117 Uiso 1 1 calc R . .
C12 C 0.34279(18) 0.3574(2) 0.24901(16) 0.0333(7) Uani 1 1 d . . .
H12A H 0.3322 0.3881 0.2954 0.040 Uiso 1 1 calc R . .
H12B H 0.3616 0.4077 0.2161 0.040 Uiso 1 1 calc R . .
C13 C 0.26133(18) 0.3108(2) 0.21676(15) 0.0308(6) Uani 1 1 d . . .
H13A H 0.2194 0.3606 0.2001 0.037 Uiso 1 1 calc R . .
H13B H 0.2356 0.2704 0.2531 0.037 Uiso 1 1 calc R . .
C14 C 0.52499(19) 0.3371(2) 0.26807(16) 0.0337(7) Uani 1 1 d . . .
C15 C 0.5380(2) 0.4050(2) 0.21561(18) 0.0400(8) Uani 1 1 d . . .
H15 H 0.4955 0.4147 0.1774 0.048 Uiso 1 1 calc R . .
C16 C 0.6127(3) 0.4590(2) 0.2183(2) 0.0553(10) Uani 1 1 d . . .
H16 H 0.6206 0.5062 0.1826 0.066 Uiso 1 1 calc R . .
C17 C 0.6751(3) 0.4440(3) 0.2728(3) 0.0676(12) Uani 1 1 d . . .
H17 H 0.7263 0.4806 0.2745 0.081 Uiso 1 1 calc R . .
C18 C 0.6637(2) 0.3765(3) 0.3248(2) 0.0674(12) Uani 1 1 d . . .
H18 H 0.7070 0.3664 0.3624 0.081 Uiso 1 1 calc R . .
C19 C 0.5891(2) 0.3227(3) 0.32278(19) 0.0486(9) Uani 1 1 d . . .
H19 H 0.5817 0.2759 0.3589 0.058 Uiso 1 1 calc R . .
C20 C 0.42507(19) 0.2275(2) 0.35799(16) 0.0356(7) Uani 1 1 d . . .
C21 C 0.4487(3) 0.1361(3) 0.37722(19) 0.0630(11) Uani 1 1 d . . .
H21 H 0.4616 0.0916 0.3410 0.076 Uiso 1 1 calc R . .
C22 C 0.4543(4) 0.1072(4) 0.4480(2) 0.1008(19) Uani 1 1 d . . .
H22 H 0.4694 0.0428 0.4599 0.121 Uiso 1 1 calc R . .
C23 C 0.4381(3) 0.1713(4) 0.5017(2) 0.0836(15) Uani 1 1 d . . .
H23 H 0.4452 0.1527 0.5508 0.100 Uiso 1 1 calc R . .
C24 C 0.4117(3) 0.2621(3) 0.4831(2) 0.0678(12) Uani 1 1 d . . .
H24 H 0.3978 0.3059 0.5195 0.081 Uiso 1 1 calc R . .
C25 C 0.4050(2) 0.2910(3) 0.41162(18) 0.0514(9) Uani 1 1 d . . .
H25 H 0.3867 0.3543 0.3994 0.062 Uiso 1 1 calc R . .
C26 C 0.2899(2) 0.3246(2) 0.06747(16) 0.0389(7) Uani 1 1 d . . .
C27 C 0.3665(2) 0.3596(2) 0.04495(16) 0.0389(8) Uani 1 1 d . . .
H27 H 0.4191 0.3353 0.0660 0.047 Uiso 1 1 calc R . .
C28 C 0.3668(3) 0.4296(2) -0.00795(19) 0.0531(10) Uani 1 1 d . . .
H28 H 0.4194 0.4536 -0.0224 0.064 Uiso 1 1 calc R . .
C29 C 0.2916(3) 0.4641(3) -0.0393(2) 0.0802(15) Uani 1 1 d . . .
H29 H 0.2923 0.5121 -0.0755 0.096 Uiso 1 1 calc R . .
C30 C 0.2149(3) 0.4301(4) -0.0190(3) 0.108(2) Uani 1 1 d . . .
H30 H 0.1629 0.4540 -0.0413 0.129 Uiso 1 1 calc R . .
C31 C 0.2139(3) 0.3601(3) 0.0347(2) 0.0797(15) Uani 1 1 d . . .
H31 H 0.1609 0.3367 0.0490 0.096 Uiso 1 1 calc R . .
C32 C 0.19428(18) 0.1665(2) 0.11469(16) 0.0354(7) Uani 1 1 d . . .
C33 C 0.1935(2) 0.1110(3) 0.05259(18) 0.0503(9) Uani 1 1 d . . .
H33 H 0.2397 0.1154 0.0226 0.060 Uiso 1 1 calc R . .
C34 C 0.1269(2) 0.0500(3) 0.0340(2) 0.0647(11) Uani 1 1 d . . .
H34 H 0.1270 0.0127 -0.0086 0.078 Uiso 1 1 calc R . .
C35 C 0.0597(2) 0.0428(3) 0.0776(2) 0.0618(11) Uani 1 1 d . . .
H35 H 0.0140 0.0000 0.0649 0.074 Uiso 1 1 calc R . .
C36 C 0.0585(2) 0.0966(3) 0.1383(2) 0.0579(10) Uani 1 1 d . . .
H36 H 0.0121 0.0916 0.1679 0.069 Uiso 1 1 calc R . .
C37 C 0.1258(2) 0.1590(3) 0.15682(18) 0.0471(9) Uani 1 1 d . . .
H37 H 0.1247 0.1970 0.1991 0.057 Uiso 1 1 calc R . .
O1 O 0.29148(14) 0.05025(14) 0.27407(12) 0.0451(6) Uani 1 1 d . . .
O2 O 0.46681(16) -0.10225(16) 0.28316(13) 0.0540(6) Uani 1 1 d . . .
O3 O 0.65546(16) 0.10516(18) 0.29030(13) 0.0538(6) Uani 1 1 d . . .
O4 O 0.64177(14) -0.07515(16) 0.09488(12) 0.0492(6) Uani 1 1 d . . .
C38 C 0.7533(3) 0.2518(3) 0.1768(3) 0.0923(17) Uani 1 1 d . . .
H38A H 0.6976 0.2807 0.1606 0.111 Uiso 1 1 calc R . .
H38B H 0.7504 0.2319 0.2276 0.111 Uiso 1 1 calc R . .
Cl1 Cl 0.76930(8) 0.14884(8) 0.12454(7) 0.0775(3) Uani 1 1 d . . .
Cl2 Cl 0.83037(9) 0.33669(12) 0.17281(9) 0.1196(6) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C1 Fe1 P2 89.05(10) . . ?
C1 Fe1 P1 90.37(9) . . ?
P2 Fe1 P1 87.76(3) . . ?
C1 Fe1 S2 92.01(9) . 3_655 ?
P2 Fe1 S2 105.42(3) . 3_655 ?
P1 Fe1 S2 166.64(3) . 3_655 ?
C1 Fe1 S1 156.25(10) . . ?
P2 Fe1 S1 114.60(3) . . ?
P1 Fe1 S1 92.60(3) . . ?
S2 Fe1 S1 80.05(3) 3_655 . ?
C1 Fe1 Fe2 100.77(9) . . ?
P2 Fe1 Fe2 159.38(3) . . ?
P1 Fe1 Fe2 110.04(3) . . ?
S2 Fe1 Fe2 56.60(2) 3_655 . ?
S1 Fe1 Fe2 56.20(2) . . ?
C2 Fe2 C3 90.77(15) . . ?
C2 Fe2 C4 103.49(13) . . ?
C3 Fe2 C4 98.20(13) . . ?
C2 Fe2 S1 152.96(10) . . ?
C3 Fe2 S1 89.69(10) . . ?
C4 Fe2 S1 103.20(10) . . ?
C2 Fe2 S2 92.56(11) . 3_655 ?
C3 Fe2 S2 161.62(10) . 3_655 ?
C4 Fe2 S2 98.58(10) . 3_655 ?
S1 Fe2 S2 79.22(3) . 3_655 ?
C2 Fe2 Fe1 97.99(10) . . ?
C3 Fe2 Fe1 106.47(10) . . ?
C4 Fe2 Fe1 146.89(10) . . ?
S1 Fe2 Fe1 56.17(2) . . ?
S2 Fe2 Fe1 55.17(2) 3_655 . ?
C5 S1 Fe1 116.04(10) . . ?
C5 S1 Fe2 106.81(9) . . ?
Fe1 S1 Fe2 67.63(2) . . ?
C8 S2 Fe1 112.76(9) . 3_655 ?
C8 S2 Fe2 115.59(11) . 3_655 ?
Fe1 S2 Fe2 68.23(2) 3_655 3_655 ?
C14 P1 C20 100.62(14) . . ?
C14 P1 C12 102.30(13) . . ?
C20 P1 C12 105.75(13) . . ?
C14 P1 Fe1 122.30(9) . . ?
C20 P1 Fe1 116.67(10) . . ?
C12 P1 Fe1 107.34(10) . . ?
C32 P2 C26 101.92(15) . . ?
C32 P2 C13 105.02(13) . . ?
C26 P2 C13 102.23(14) . . ?
C32 P2 Fe1 115.00(10) . . ?
C26 P2 Fe1 124.93(10) . . ?
C13 P2 Fe1 105.60(10) . . ?
C7 N1 C9 113.4(2) . . ?
C7 N1 C6 111.4(2) . . ?
C9 N1 C6 114.9(2) . . ?
O1 C1 Fe1 177.9(3) . . ?
O2 C2 Fe2 178.1(3) . . ?
O3 C3 Fe2 178.2(3) . . ?
O4 C4 Fe2 178.8(3) . . ?
C6 C5 S1 111.8(2) . . ?
N1 C6 C5 107.9(2) . . ?
N1 C7 C8 113.3(3) . . ?
C7 C8 S2 110.53(18) . . ?
N1 C9 C11 110.5(3) . . ?
N1 C9 C10 115.0(3) . . ?
C11 C9 C10 111.7(3) . . ?
C13 C12 P1 109.44(19) . . ?
C12 C13 P2 107.37(18) . . ?
C15 C14 C19 118.6(3) . . ?
C15 C14 P1 120.5(2) . . ?
C19 C14 P1 120.9(2) . . ?
C14 C15 C16 120.7(3) . . ?
C17 C16 C15 119.8(4) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.3(4) . . ?
C18 C19 C14 120.3(4) . . ?
C21 C20 C25 118.4(3) . . ?
C21 C20 P1 119.4(2) . . ?
C25 C20 P1 122.1(3) . . ?
C20 C21 C22 121.4(4) . . ?
C21 C22 C23 120.4(4) . . ?
C24 C23 C22 118.9(4) . . ?
C23 C24 C25 120.7(4) . . ?
C20 C25 C24 120.1(4) . . ?
C31 C26 C27 118.4(3) . . ?
C31 C26 P2 121.1(3) . . ?
C27 C26 P2 120.4(2) . . ?
C28 C27 C26 120.6(3) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C30 120.6(4) . . ?
C29 C30 C31 119.7(4) . . ?
C26 C31 C30 120.4(4) . . ?
C37 C32 C33 118.2(3) . . ?
C37 C32 P2 123.4(2) . . ?
C33 C32 P2 118.1(2) . . ?
C34 C33 C32 120.8(3) . . ?
C33 C34 C35 119.9(3) . . ?
C36 C35 C34 120.5(3) . . ?
C35 C36 C37 119.5(3) . . ?
C32 C37 C36 121.0(3) . . ?
Cl2 C38 Cl1 114.3(3) . . ?
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 C1 1.732(3) . ?
Fe1 P2 2.1904(8) . ?
Fe1 P1 2.2144(8) . ?
Fe1 S2 2.2454(7) 3_655 ?
Fe1 S1 2.2820(7) . ?
Fe1 Fe2 2.5406(5) . ?
Fe2 C2 1.769(3) . ?
Fe2 C3 1.773(4) . ?
Fe2 C4 1.805(3) . ?
Fe2 S1 2.2829(8) . ?
Fe2 S2 2.2839(9) 3_655 ?
S1 C5 1.845(3) . ?
S2 C8 1.827(3) . ?
S2 Fe1 2.2454(7) 3_655 ?
S2 Fe2 2.2839(9) 3_655 ?
P1 C14 1.834(3) . ?
P1 C20 1.840(3) . ?
P1 C12 1.854(3) . ?
P2 C32 1.826(3) . ?
P2 C26 1.831(3) . ?
P2 C13 1.841(3) . ?
N1 C7 1.462(4) . ?
N1 C9 1.472(4) . ?
N1 C6 1.474(3) . ?
C1 O1 1.169(3) . ?
C2 O2 1.156(3) . ?
C3 O3 1.152(4) . ?
C4 O4 1.149(3) . ?
C5 C6 1.528(4) . ?
C7 C8 1.528(4) . ?
C9 C11 1.519(6) . ?
C9 C10 1.521(5) . ?
C12 C13 1.519(4) . ?
C14 C15 1.386(4) . ?
C14 C19 1.393(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.374(6) . ?
C17 C18 1.371(6) . ?
C18 C19 1.389(5) . ?
C20 C21 1.366(5) . ?
C20 C25 1.388(4) . ?
C21 C22 1.376(5) . ?
C22 C23 1.378(6) . ?
C23 C24 1.367(6) . ?
C24 C25 1.388(5) . ?
C26 C31 1.392(5) . ?
C26 C27 1.392(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.365(6) . ?
C29 C30 1.374(6) . ?
C30 C31 1.398(6) . ?
C32 C37 1.382(4) . ?
C32 C33 1.392(4) . ?
C33 C34 1.372(5) . ?
C34 C35 1.383(5) . ?
C35 C36 1.359(5) . ?
C36 C37 1.393(5) . ?
C38 Cl2 1.697(4) . ?
C38 Cl1 1.762(4) . ?
