#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319216.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_4319216
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 Connecting Pairs of Dimetal Units To Form Molecular Loops
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              472
_journal_page_last               477
_journal_paper_doi               10.1021/ic0010151
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[Mo2(DAniF)2]2[O2CC5H8CO2]2(2CH2Cl2)'
_chemical_formula_sum            'C76 H80 Cl4 Mo4 N8 O16'
_chemical_formula_weight         1887.04
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.54(1)
_cell_angle_beta                 93.38(1)
_cell_angle_gamma                99.90(1)
_cell_formula_units_Z            1
_cell_length_a                   10.182(1)
_cell_length_b                   12.959(3)
_cell_length_c                   16.153(3)
_cell_measurement_reflns_used    157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      9.0
_cell_volume                     1988.0(6)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Nonius FAST area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9469
_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.164
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1426P)²+23.6021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                3984
_reflns_number_total             4805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010151_4.cif
_cod_data_source_block           cmpd_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319216
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_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
Mo1 Mo -0.34457(10) 0.20171(7) 0.72113(6) 0.0311(4) Uani 1 1 d . . .
Mo2 Mo -0.44845(10) 0.26698(7) 0.64006(6) 0.0320(4) Uani 1 1 d . . .
N1 N -0.4457(9) 0.2683(7) 0.8295(6) 0.031(2) Uani 1 1 d . . .
N2 N -0.5599(10) 0.3391(7) 0.7407(6) 0.035(2) Uani 1 1 d . . .
N3 N -0.1792(9) 0.3396(7) 0.7564(6) 0.030(2) Uani 1 1 d . . .
N4 N -0.2962(9) 0.4091(7) 0.6671(6) 0.033(2) Uani 1 1 d . . .
C51 C -0.6023(12) 0.0500(8) 0.6388(7) 0.032(3) Uani 1 1 d . . .
C52 C -0.7200(12) -0.0400(9) 0.6219(7) 0.036(3) Uani 1 1 d . . .
H52A H -0.6898 -0.1055 0.6279 0.043 Uiso 1 1 calc R . .
C53 C -0.8269(14) -0.0122(12) 0.6847(9) 0.055(4) Uani 1 1 d . . .
H53A H -0.8129 -0.0378 0.7345 0.066 Uiso 1 1 calc R . .
H53B H -0.8230 0.0668 0.7057 0.066 Uiso 1 1 calc R . .
C54 C -0.2688(11) 0.1276(8) 0.5433(8) 0.032(3) Uani 1 1 d . . .
C55 C -0.2005(12) 0.0711(10) 0.4681(7) 0.037(3) Uani 1 1 d . . .
H55A H -0.1839 0.0026 0.4768 0.044 Uiso 1 1 calc R . .
C56 C -0.0668(15) 0.1362(12) 0.4586(9) 0.057(4) Uani 1 1 d . . .
H56A H -0.0736 0.2110 0.4616 0.069 Uiso 1 1 calc R . .
H56B H 0.0021 0.1389 0.5037 0.069 Uiso 1 1 calc R . .
C57 C -0.0369(15) 0.0729(16) 0.3697(11) 0.076(5) Uani 1 1 d . . .
H57A H 0.0181 0.0203 0.3743 0.091 Uiso 1 1 calc R . .
H57B H 0.0109 0.1229 0.3424 0.091 Uiso 1 1 calc R . .
O11 O -0.2436(8) 0.1169(6) 0.6169(5) 0.0356(18) Uani 1 1 d . . .
O12 O -0.3508(7) 0.1873(6) 0.5307(5) 0.0334(18) Uani 1 1 d . . .
O13 O -0.4998(8) 0.0555(6) 0.6906(5) 0.0328(18) Uani 1 1 d . . .
O14 O -0.6080(7) 0.1256(6) 0.6031(4) 0.0313(18) Uani 1 1 d . . .
O1 O -0.3716(13) 0.1379(9) 1.1259(7) 0.079(3) Uani 1 1 d . . .
O2 O -0.9299(12) 0.5781(12) 0.6648(9) 0.089(4) Uani 1 1 d . . .
O3 O 0.2503(10) 0.3594(8) 0.9903(7) 0.065(3) Uani 1 1 d . . .
O4 O -0.3638(10) 0.7456(7) 0.5301(5) 0.050(2) Uani 1 1 d . . .
C1 C -0.5390(12) 0.3236(9) 0.8179(7) 0.034(3) Uani 1 1 d . . .
H1A H -0.5892 0.3511 0.8628 0.041 Uiso 1 1 calc R . .
C2 C -0.1902(12) 0.4187(9) 0.7210(7) 0.034(3) Uani 1 1 d . . .
H2A H -0.1222 0.4812 0.7346 0.041 Uiso 1 1 calc R . .
C11 C -0.4323(12) 0.2398(9) 0.9074(8) 0.038(3) Uani 1 1 d . . .
C12 C -0.3064(13) 0.2410(10) 0.9443(8) 0.045(3) Uani 1 1 d . . .
H12A H -0.2312 0.2647 0.9198 0.054 Uiso 1 1 calc R . .
C13 C -0.2903(16) 0.2080(12) 1.0163(9) 0.061(4) Uani 1 1 d . . .
H13A H -0.2039 0.2119 1.0408 0.074 Uiso 1 1 calc R . .
C14 C -0.3979(17) 0.1693(11) 1.0535(8) 0.053(4) Uani 1 1 d . . .
C15 C -0.5232(16) 0.1673(12) 1.0179(10) 0.059(4) Uani 1 1 d . . .
H15A H -0.5975 0.1439 1.0432 0.070 Uiso 1 1 calc R . .
C16 C -0.5422(13) 0.2002(11) 0.9433(8) 0.046(3) Uani 1 1 d . . .
H16A H -0.6286 0.1954 0.9183 0.056 Uiso 1 1 calc R . .
C17 C -0.477(2) 0.0974(16) 1.1641(11) 0.099(7) Uani 1 1 d . . .
H17A H -0.4436 0.0792 1.2136 0.149 Uiso 1 1 calc R . .
H17B H -0.5315 0.0324 1.1224 0.149 Uiso 1 1 calc R . .
H17C H -0.5311 0.1524 1.1831 0.149 Uiso 1 1 calc R . .
C21 C -0.6573(12) 0.4014(10) 0.7277(8) 0.037(3) Uani 1 1 d . . .
C22 C -0.7712(14) 0.3477(12) 0.6688(9) 0.056(4) Uani 1 1 d . A .
H22A H -0.7868 0.2716 0.6425 0.067 Uiso 1 1 calc R . .
C23 C -0.8627(14) 0.4089(13) 0.6491(10) 0.063(4) Uani 1 1 d . . .
H23A H -0.9396 0.3724 0.6104 0.075 Uiso 1 1 calc R A .
C24 C -0.8410(14) 0.5208(12) 0.6855(10) 0.051(3) Uani 1 1 d . A .
C25 C -0.7309(16) 0.5713(12) 0.7428(12) 0.072(5) Uani 1 1 d . . .
H25A H -0.7164 0.6473 0.7694 0.086 Uiso 1 1 calc R A .
C26 C -0.6365(16) 0.5123(11) 0.7638(12) 0.071(5) Uani 1 1 d . A .
H26A H -0.5599 0.5499 0.8025 0.085 Uiso 1 1 calc R . .
C27 C -0.982(4) 0.564(4) 0.585(3) 0.073(15) Uiso 0.40(4) 1 d P A 1
H27A H -1.0421 0.6137 0.5862 0.110 Uiso 0.40(4) 1 calc PR A 1
H27B H -1.0301 0.4892 0.5590 0.110 Uiso 0.40(4) 1 calc PR A 1
H27C H -0.9112 0.5785 0.5505 0.110 Uiso 0.40(4) 1 calc PR A 1
C27' C -0.911(4) 0.677(4) 0.682(3) 0.127(17) Uiso 0.60(4) 1 d P A 2
H27D H -0.9891 0.6971 0.6607 0.190 Uiso 0.60(4) 1 calc PR A 2
H27E H -0.8350 0.7013 0.6561 0.190 Uiso 0.60(4) 1 calc PR A 2
H27F H -0.8944 0.7100 0.7448 0.190 Uiso 0.60(4) 1 calc PR A 2
C31 C -0.0631(10) 0.3502(9) 0.8132(7) 0.028(2) Uani 1 1 d . . .
C32 C -0.0233(12) 0.2545(10) 0.8148(8) 0.040(3) Uani 1 1 d . . .
H32A H -0.0671 0.1866 0.7760 0.048 Uiso 1 1 calc R . .
C33 C 0.0829(13) 0.2604(11) 0.8749(9) 0.048(3) Uani 1 1 d . . .
H33A H 0.1092 0.1958 0.8769 0.057 Uiso 1 1 calc R . .
C34 C 0.1472(11) 0.3560(11) 0.9293(7) 0.037(3) Uani 1 1 d . . .
C35 C 0.1123(13) 0.4552(11) 0.9248(8) 0.047(3) Uani 1 1 d . . .
H35A H 0.1612 0.5234 0.9599 0.056 Uiso 1 1 calc R . .
C36 C 0.0064(13) 0.4480(10) 0.8684(7) 0.042(3) Uani 1 1 d . . .
H36A H -0.0204 0.5127 0.8671 0.051 Uiso 1 1 calc R . .
C37 C 0.3252(15) 0.4628(12) 1.0499(11) 0.067(4) Uani 1 1 d . . .
H37A H 0.3922 0.4485 1.0871 0.101 Uiso 1 1 calc R . .
H37B H 0.2653 0.5016 1.0851 0.101 Uiso 1 1 calc R . .
H37C H 0.3681 0.5071 1.0173 0.101 Uiso 1 1 calc R . .
C41 C -0.3057(12) 0.4986(9) 0.6346(8) 0.037(3) Uani 1 1 d . . .
C42 C -0.3018(14) 0.6017(10) 0.6888(8) 0.047(3) Uani 1 1 d . . .
H42A H -0.2883 0.6155 0.7489 0.057 Uiso 1 1 calc R . .
C43 C -0.3178(14) 0.6894(11) 0.6561(9) 0.051(3) Uani 1 1 d . . .
H43A H -0.3122 0.7604 0.6943 0.061 Uiso 1 1 calc R . .
C44 C -0.3418(13) 0.6685(10) 0.5673(8) 0.045(3) Uani 1 1 d . . .
C45 C -0.3479(15) 0.5610(10) 0.5112(9) 0.052(4) Uani 1 1 d . . .
H45A H -0.3645 0.5458 0.4511 0.063 Uiso 1 1 calc R . .
C46 C -0.3295(13) 0.4787(10) 0.5445(9) 0.047(3) Uani 1 1 d . . .
H46A H -0.3329 0.4080 0.5064 0.057 Uiso 1 1 calc R . .
C47 C -0.3644(15) 0.8516(10) 0.5869(9) 0.051(3) Uani 1 1 d . . .
H47A H -0.3803 0.8990 0.5534 0.077 Uiso 1 1 calc R . .
H47B H -0.2791 0.8810 0.6223 0.077 Uiso 1 1 calc R . .
H47C H -0.4341 0.8472 0.6239 0.077 Uiso 1 1 calc R . .
C1S C -0.008(4) 0.084(3) 1.111(3) 0.132(12) Uiso 0.64(2) 1 d PD B 1
Cl1 Cl 0.0924(13) 0.2288(13) 1.0967(9) 0.128(3) Uiso 0.64(2) 1 d PD B 1
Cl2 Cl 0.127(2) 0.0338(17) 1.1481(15) 0.198(6) Uiso 0.64(2) 1 d PD B 1
C2S C 0.023(7) 0.180(4) 1.164(4) 0.132(12) Uiso 0.36(2) 1 d PD B 2
Cl3 Cl 0.068(4) 0.030(3) 1.159(3) 0.198(6) Uiso 0.36(2) 1 d PD B 2
Cl4 Cl 0.114(2) 0.180(2) 1.0728(16) 0.128(3) Uiso 0.36(2) 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'
Mo Mo -1.6832 0.6857 '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'
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
Mo2 Mo1 N1 93.1(2) . . y
Mo2 Mo1 O11 92.5(2) . . y
N1 Mo1 O11 172.9(3) . . y
Mo2 Mo1 N3 92.7(2) . . y
N1 Mo1 N3 94.5(3) . . y
O11 Mo1 N3 89.5(3) . . y
Mo2 Mo1 O13 92.2(2) . . y
N1 Mo1 O13 86.4(3) . . y
O11 Mo1 O13 89.1(3) . . y
N3 Mo1 O13 174.9(3) . . y
Mo1 Mo2 N4 92.9(2) . . y
Mo1 Mo2 N2 92.1(2) . . y
N4 Mo2 N2 94.7(4) . . y
Mo1 Mo2 O14 91.53(19) . . y
N4 Mo2 O14 175.3(3) . . y
N2 Mo2 O14 86.9(3) . . y
Mo1 Mo2 O12 90.83(19) . . y
N4 Mo2 O12 89.0(3) . . y
N2 Mo2 O12 175.2(3) . . y
O14 Mo2 O12 89.3(3) . . y
C1 N1 C11 119.6(9) . . ?
C1 N1 Mo1 117.6(7) . . ?
C11 N1 Mo1 121.9(7) . . ?
C1 N2 C21 119.7(10) . . ?
C1 N2 Mo2 118.3(8) . . ?
C21 N2 Mo2 122.0(7) . . ?
C2 N3 C31 119.8(9) . . ?
C2 N3 Mo1 115.9(7) . . ?
C31 N3 Mo1 124.3(7) . . ?
C2 N4 C41 118.0(9) . . ?
C2 N4 Mo2 118.1(7) . . ?
C41 N4 Mo2 123.8(7) . . ?
O13 C51 O14 121.0(10) . . ?
O13 C51 C52 120.9(9) . . ?
O14 C51 C52 118.1(10) . . ?
C51 C52 C55 114.6(9) . 2_456 ?
C51 C52 C53 113.4(10) . . ?
C55 C52 C53 103.0(10) 2_456 . ?
C57 C53 C52 105.4(11) 2_456 . ?
O11 C54 O12 121.7(10) . . ?
O11 C54 C55 119.8(10) . . ?
O12 C54 C55 118.5(10) . . ?
C54 C55 C56 115.2(10) . . ?
C54 C55 C52 115.4(10) . 2_456 ?
C56 C55 C52 103.6(10) . 2_456 ?
C57 C56 C55 103.7(11) . . ?
C56 C57 C53 106.9(12) . 2_456 ?
C54 O11 Mo1 117.4(7) . . ?
C54 O12 Mo2 117.6(7) . . ?
C51 O13 Mo1 116.8(6) . . ?
C51 O14 Mo2 118.3(7) . . ?
C14 O1 C17 119.1(14) . . ?
C27' O2 C27 92(3) . . ?
C27' O2 C24 125(3) . . ?
C27 O2 C24 124(2) . . ?
C34 O3 C37 121.6(11) . . ?
C44 O4 C47 116.9(9) . . ?
N1 C1 N2 118.7(10) . . ?
N4 C2 N3 120.5(10) . . ?
C12 C11 C16 118.0(11) . . ?
C12 C11 N1 119.4(11) . . ?
C16 C11 N1 122.2(11) . . ?
C13 C12 C11 121.0(13) . . ?
C12 C13 C14 121.9(14) . . ?
C15 C14 C13 117.9(12) . . ?
C15 C14 O1 124.4(14) . . ?
C13 C14 O1 117.7(14) . . ?
C14 C15 C16 121.1(13) . . ?
C11 C16 C15 119.9(13) . . ?
C26 C21 C22 118.8(12) . . ?
C26 C21 N2 122.3(12) . . ?
C22 C21 N2 118.6(11) . . ?
C21 C22 C23 119.7(13) . . ?
C24 C23 C22 121.3(14) . . ?
C25 C24 O2 121.6(14) . . ?
C25 C24 C23 118.2(13) . . ?
O2 C24 C23 120.2(15) . . ?
C24 C25 C26 121.9(13) . . ?
C21 C26 C25 120.1(14) . . ?
C36 C31 C32 118.8(10) . . ?
C36 C31 N3 123.8(10) . . ?
C32 C31 N3 117.3(9) . . ?
C31 C32 C33 119.2(11) . . ?
C34 C33 C32 121.0(11) . . ?
C33 C34 O3 119.9(11) . . ?
C33 C34 C35 120.2(11) . . ?
O3 C34 C35 119.9(12) . . ?
C36 C35 C34 118.0(11) . . ?
C35 C36 C31 122.5(12) . . ?
C42 C41 C46 118.5(11) . . ?
C42 C41 N4 121.7(11) . . ?
C46 C41 N4 119.6(10) . . ?
C41 C42 C43 121.5(12) . . ?
C44 C43 C42 119.3(12) . . ?
O4 C44 C43 123.7(11) . . ?
O4 C44 C45 117.2(11) . . ?
C43 C44 C45 119.1(11) . . ?
C46 C45 C44 120.3(12) . . ?
C45 C46 C41 121.3(12) . . ?
Cl2 C1S Cl1 100.6(19) . . ?
Cl4 C2S Cl3 89.2(19) . . ?
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
Mo1 Mo2 2.0882(13) . y
Mo1 N1 2.115(9) . y
Mo1 O11 2.140(8) . y
Mo1 N3 2.143(9) . y
Mo1 O13 2.155(7) . y
Mo2 N4 2.107(9) . y
Mo2 N2 2.115(10) . y
Mo2 O14 2.134(7) . y
Mo2 O12 2.153(7) . y
N1 C1 1.321(14) . ?
N1 C11 1.420(15) . ?
N2 C1 1.332(14) . ?
N2 C21 1.426(15) . ?
N3 C2 1.333(14) . ?
N3 C31 1.414(14) . ?
N4 C2 1.310(15) . ?
N4 C41 1.424(14) . ?
C51 O13 1.276(14) . ?
C51 O14 1.285(13) . ?
C51 C52 1.470(16) . ?
C52 C55 1.526(16) 2_456 ?
C52 C53 1.546(17) . ?
C53 C57 1.54(2) 2_456 ?
C54 O11 1.254(14) . ?
C54 O12 1.278(13) . ?
C54 C55 1.495(16) . ?
C55 C56 1.515(18) . ?
C55 C52 1.526(16) 2_456 ?
C56 C57 1.50(2) . ?
C57 C53 1.54(2) 2_456 ?
O1 C14 1.375(15) . ?
O1 C17 1.38(2) . ?
O2 C27' 1.20(4) . ?
O2 C27 1.31(4) . ?
O2 C24 1.352(16) . ?
O3 C34 1.382(15) . ?
O3 C37 1.446(17) . ?
O4 C44 1.354(14) . ?
O4 C47 1.405(14) . ?
C11 C12 1.377(18) . ?
C11 C16 1.382(18) . ?
C12 C13 1.365(18) . ?
C13 C14 1.37(2) . ?
C14 C15 1.36(2) . ?
C15 C16 1.407(18) . ?
C21 C26 1.352(18) . ?
C21 C22 1.389(19) . ?
C22 C23 1.403(19) . ?
C23 C24 1.36(2) . ?
C24 C25 1.34(2) . ?
C25 C26 1.41(2) . ?
C31 C36 1.355(16) . ?
C31 C32 1.377(16) . ?
C32 C33 1.386(17) . ?
C33 C34 1.316(18) . ?
C34 C35 1.412(18) . ?
C35 C36 1.342(18) . ?
C41 C42 1.352(16) . ?
C41 C46 1.398(18) . ?
C42 C43 1.419(17) . ?
C43 C44 1.375(18) . ?
C44 C45 1.403(18) . ?
C45 C46 1.365(17) . ?
C1S Cl2 1.77(4) . ?
C1S Cl1 2.06(4) . ?
C2S Cl4 1.78(4) . ?
C2S Cl3 2.05(4) . ?
