#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:54:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179735 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003124.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_7003124
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Azhakar, Ramachandran'
'Senapati, Tapas'
'Thilagar, Pakkirisamy'
'Ghosh, Surajit'
'Verma, Sandeep'
'Boomishankar, Ramamoorthy'
'Steiner, Alexander'
'Kögerler, Paul'
_publ_section_title
;
 Synthesis, structure, magnetism and nuclease activity of tetranuclear
 copper(ii) phosphonates containing ancillary 2,2′-bipyridine or
 1,10-phenanthroline ligands
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1150
_journal_page_last               1160
_journal_paper_doi               10.1039/b712876b
_journal_year                    2008
_chemical_formula_sum            'C62 H74 Cu4 N8 O18 P2'
_chemical_formula_weight         1535.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.747(3)
_cell_length_b                   17.734(4)
_cell_length_c                   18.981(5)
_cell_measurement_temperature    213(2)
_cell_volume                     3833.0(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  STOE-IPDS
_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  0.1674
_diffrn_reflns_av_sigmaI/netI    0.1854
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19870
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0782
_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)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                2056
_reflns_number_total             4978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712876b.txt
_cod_data_source_block           compound2
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3832.9(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.57921(13) 0.58739(8) 0.60650(7) 0.0585(4) Uani 1 1 d . . .
Cu2 Cu 0.31098(13) 0.52482(8) 0.55627(7) 0.0583(4) Uani 1 1 d . . .
P1 P 0.5255(3) 0.41980(18) 0.56363(16) 0.0554(8) Uani 1 1 d . . .
O1 O 0.6091(6) 0.4822(4) 0.6033(4) 0.0543(19) Uani 1 1 d . . .
O2 O 0.3937(6) 0.4321(4) 0.5634(4) 0.056(2) Uani 1 1 d . . .
O3 O 0.5391(7) 0.4093(4) 0.4860(3) 0.058(2) Uani 1 1 d . . .
O4 O 0.4108(7) 0.5639(4) 0.6485(4) 0.067(2) Uani 1 1 d . . .
O5 O 0.3016(8) 0.4945(5) 0.7028(5) 0.079(3) Uani 1 1 d . . .
N1 N 0.5834(9) 0.6983(5) 0.6179(5) 0.057(2) Uani 1 1 d . . .
N2 N 0.7117(9) 0.5958(6) 0.6971(5) 0.060(3) Uani 1 1 d . . .
N3 N 0.2065(9) 0.6142(5) 0.5398(5) 0.060(3) Uani 1 1 d . . .
N4 N 0.1779(8) 0.4851(6) 0.4760(5) 0.055(2) Uani 1 1 d . . .
C1 C 0.5667(11) 0.3342(6) 0.6128(6) 0.054(3) Uani 1 1 d . . .
H1 H 0.5109 0.2944 0.5895 0.065 Uiso 1 1 calc R . .
C2 C 0.5618(11) 0.3397(6) 0.6921(6) 0.064(3) Uani 1 1 d . . .
H2A H 0.4828 0.3554 0.6944 0.077 Uiso 1 1 calc R . .
H2B H 0.6173 0.3784 0.7164 0.077 Uiso 1 1 calc R . .
C3 C 0.5920(13) 0.2642(8) 0.7329(7) 0.080(4) Uani 1 1 d . . .
H3A H 0.5334 0.2261 0.7112 0.096 Uiso 1 1 calc R . .
H3B H 0.5901 0.2706 0.7839 0.096 Uiso 1 1 calc R . .
C4 C 0.7156(13) 0.2375(9) 0.7286(7) 0.090(5) Uani 1 1 d . . .
H4A H 0.7749 0.2730 0.7548 0.109 Uiso 1 1 calc R . .
H4B H 0.7321 0.1880 0.7517 0.109 Uiso 1 1 calc R . .
C5 C 0.7226(13) 0.2324(8) 0.6499(8) 0.088(4) Uani 1 1 d . . .
H5A H 0.8019 0.2168 0.6481 0.106 Uiso 1 1 calc R . .
H5B H 0.6673 0.1941 0.6246 0.106 Uiso 1 1 calc R . .
C6 C 0.6941(10) 0.3071(7) 0.6122(6) 0.061(3) Uani 1 1 d . . .
H6A H 0.7003 0.3027 0.5619 0.073 Uiso 1 1 calc R . .
H6B H 0.7512 0.3449 0.6366 0.073 Uiso 1 1 calc R . .
C11 C 0.7728(11) 0.5383(8) 0.7310(7) 0.069(3) Uani 1 1 d . . .
H11 H 0.7579 0.4897 0.7112 0.082 Uiso 1 1 calc R . .
C12 C 0.8597(13) 0.5482(9) 0.7961(7) 0.085(4) Uani 1 1 d . . .
H12A H 0.9023 0.5070 0.8204 0.102 Uiso 1 1 calc R . .
C13 C 0.8801(15) 0.6203(10) 0.8231(8) 0.102(5) Uani 1 1 d . . .
H13 H 0.9376 0.6285 0.8665 0.122 Uiso 1 1 calc R . .
C14 C 0.8172(13) 0.6810(9) 0.7873(8) 0.088(4) Uani 1 1 d . . .
H14 H 0.8307 0.7303 0.8056 0.105 Uiso 1 1 calc R . .
C15 C 0.7322(11) 0.6658(7) 0.7222(6) 0.061(3) Uani 1 1 d . . .
C16 C 0.6583(11) 0.7234(7) 0.6788(7) 0.061(3) Uani 1 1 d . . .
C17 C 0.6646(12) 0.8001(8) 0.6950(7) 0.077(4) Uani 1 1 d . . .
H17 H 0.7179 0.8176 0.7371 0.092 Uiso 1 1 calc R . .
C18 C 0.5909(13) 0.8516(8) 0.6481(9) 0.081(4) Uani 1 1 d . . .
H18 H 0.5947 0.9036 0.6580 0.098 Uiso 1 1 calc R . .
C19 C 0.5151(13) 0.8237(8) 0.5889(7) 0.081(4) Uani 1 1 d . . .
H19 H 0.4643 0.8564 0.5569 0.097 Uiso 1 1 calc R . .
C20 C 0.5116(12) 0.7481(7) 0.5750(7) 0.070(4) Uani 1 1 d . . .
H20 H 0.4568 0.7300 0.5337 0.084 Uiso 1 1 calc R . .
C21 C 0.2290(11) 0.6808(8) 0.5766(7) 0.067(3) Uani 1 1 d . . .
H21 H 0.2949 0.6838 0.6164 0.081 Uiso 1 1 calc R . .
C22 C 0.1605(14) 0.7429(8) 0.5586(8) 0.080(4) Uani 1 1 d . . .
H22 H 0.1783 0.7882 0.5847 0.096 Uiso 1 1 calc R . .
C23 C 0.0662(13) 0.7373(8) 0.5020(8) 0.077(4) Uani 1 1 d . . .
H23 H 0.0180 0.7799 0.4885 0.093 Uiso 1 1 calc R . .
C24 C 0.0380(11) 0.6726(8) 0.4636(7) 0.070(4) Uani 1 1 d . . .
H24 H -0.0293 0.6703 0.4247 0.084 Uiso 1 1 calc R . .
C25 C 0.1097(12) 0.6101(8) 0.4824(6) 0.069(4) Uani 1 1 d . . .
C26 C 0.0944(11) 0.5373(7) 0.4489(6) 0.057(3) Uani 1 1 d . . .
C27 C 0.0001(11) 0.5161(9) 0.3930(7) 0.071(4) Uani 1 1 d . . .
H27 H -0.0580 0.5518 0.3732 0.085 Uiso 1 1 calc R . .
C28 C -0.0101(12) 0.4454(9) 0.3665(7) 0.073(4) Uani 1 1 d . . .
H28 H -0.0761 0.4318 0.3296 0.087 Uiso 1 1 calc R . .
C29 C 0.0762(12) 0.3932(7) 0.3934(7) 0.065(3) Uani 1 1 d . . .
H29 H 0.0722 0.3441 0.3744 0.078 Uiso 1 1 calc R . .
C30 C 0.1696(12) 0.4157(8) 0.4497(6) 0.067(3) Uani 1 1 d . . .
H30 H 0.2287 0.3806 0.4696 0.081 Uiso 1 1 calc R . .
C31 C 0.3886(13) 0.5327(7) 0.7051(6) 0.064(3) Uani 1 1 d . . .
C32 C 0.4780(12) 0.5493(7) 0.7760(6) 0.077(4) Uani 1 1 d . . .
H32A H 0.5409 0.5125 0.7833 0.116 Uiso 1 1 calc R . .
H32B H 0.4402 0.5465 0.8160 0.116 Uiso 1 1 calc R . .
H32C H 0.5100 0.5994 0.7740 0.116 Uiso 1 1 calc R . .
C41 C 0.0307(18) 0.1536(11) 0.3309(11) 0.147(9) Uani 1 1 d DU . .
C42 C -0.0005(17) 0.1521(13) 0.2471(9) 0.151(8) Uani 1 1 d DU . .
H42A H -0.0386 0.1990 0.2284 0.227 Uiso 1 1 calc R . .
H42B H -0.0532 0.1103 0.2297 0.227 Uiso 1 1 calc R . .
H42C H 0.0706 0.1459 0.2304 0.227 Uiso 1 1 calc R . .
O41 O -0.0355(16) 0.1168(8) 0.3607(8) 0.174(6) Uani 1 1 d DU . .
O42 O 0.0942(11) 0.2046(8) 0.3631(7) 0.133(4) Uani 1 1 d DU . .
C51 C 0.2664(17) 0.1865(11) 0.5237(9) 0.143(7) Uani 1 1 d DU . .
C52 C 0.358(2) 0.1399(15) 0.5800(13) 0.106(10) Uiso 0.578(19) 1 d PDU A 1
H52A H 0.4162 0.1194 0.5568 0.159 Uiso 0.578(19) 1 calc PR A 1
H52B H 0.3186 0.0989 0.5983 0.159 Uiso 0.578(19) 1 calc PR A 1
H52C H 0.3963 0.1722 0.6200 0.159 Uiso 0.578(19) 1 calc PR A 1
O51 O 0.2583(18) 0.2550(10) 0.5202(11) 0.102(7) Uiso 0.578(19) 1 d PDU A 1
O52 O 0.2053(18) 0.1468(12) 0.4699(10) 0.124(8) Uiso 0.578(19) 1 d PDU A 1
C52' C 0.272(6) 0.0990(14) 0.520(3) 0.19(2) Uiso 0.422(19) 1 d PDU A 2
H52D H 0.2235 0.0815 0.4745 0.291 Uiso 0.422(19) 1 calc PR A 2
H52E H 0.2441 0.0776 0.5601 0.291 Uiso 0.422(19) 1 calc PR A 2
H52F H 0.3528 0.0834 0.5248 0.291 Uiso 0.422(19) 1 calc PR A 2
O51' O 0.305(4) 0.221(2) 0.5835(17) 0.24(2) Uiso 0.422(19) 1 d PDU A 2
O52' O 0.198(3) 0.226(2) 0.4757(18) 0.193(17) Uiso 0.422(19) 1 d PDU A 2
C61 C -0.3082(16) 0.0293(15) 0.5525(11) 0.160(9) Uani 1 1 d DU . .
C62 C -0.2088(16) 0.0217(12) 0.6256(13) 0.196(12) Uani 1 1 d DU . .
H62A H -0.1533 0.0628 0.6289 0.294 Uiso 1 1 calc R . .
H62B H -0.1683 -0.0259 0.6258 0.294 Uiso 1 1 calc R . .
H62C H -0.2440 0.0236 0.6667 0.294 Uiso 1 1 calc R . .
O61 O -0.2898(13) 0.0548(10) 0.4949(9) 0.184(7) Uani 1 1 d DU . .
O62 O -0.4135(13) 0.0127(10) 0.5517(8) 0.177(6) Uani 1 1 d DU . .
O70 O 0.2299(9) 0.3488(6) 0.6340(5) 0.113(4) Uani 1 1 d . . .
O80 O -0.0552(12) 0.0683(6) 0.4889(8) 0.147(5) 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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O3 95.6(3) . 3_666 ?
O1 Cu1 N1 168.2(4) . . ?
O3 Cu1 N1 93.5(4) 3_666 . ?
O1 Cu1 N2 89.4(4) . . ?
O3 Cu1 N2 172.3(4) 3_666 . ?
N1 Cu1 N2 80.8(4) . . ?
O1 Cu1 O4 90.9(3) . . ?
O3 Cu1 O4 80.6(3) 3_666 . ?
N1 Cu1 O4 98.0(3) . . ?
N2 Cu1 O4 105.2(3) . . ?
O2 Cu2 O4 93.4(3) . . ?
O2 Cu2 N3 172.1(4) . . ?
O4 Cu2 N3 93.9(4) . . ?
O2 Cu2 N4 92.2(4) . . ?
O4 Cu2 N4 165.8(4) . . ?
N3 Cu2 N4 80.0(4) . . ?
O2 Cu2 O3 92.4(3) . 3_666 ?
O4 Cu2 O3 78.5(3) . 3_666 ?
N3 Cu2 O3 92.0(3) . 3_666 ?
N4 Cu2 O3 114.3(3) . 3_666 ?
O3 P1 O1 110.6(4) . . ?
O3 P1 O2 110.6(4) . . ?
O1 P1 O2 114.3(4) . . ?
O3 P1 C1 108.7(5) . . ?
O1 P1 C1 107.2(5) . . ?
O2 P1 C1 105.1(5) . . ?
P1 O1 Cu1 128.1(4) . . ?
P1 O2 Cu2 127.6(4) . . ?
P1 O3 Cu1 129.9(5) . 3_666 ?
P1 O3 Cu2 121.2(4) . 3_666 ?
Cu1 O3 Cu2 95.9(3) 3_666 3_666 ?
C31 O4 Cu2 112.9(8) . . ?
C31 O4 Cu1 136.0(8) . . ?
Cu2 O4 Cu1 97.4(3) . . ?
C16 N1 C20 118.9(10) . . ?
C16 N1 Cu1 114.6(8) . . ?
C20 N1 Cu1 126.2(8) . . ?
C11 N2 C15 121.2(10) . . ?
C11 N2 Cu1 124.8(9) . . ?
C15 N2 Cu1 114.0(8) . . ?
C21 N3 C25 118.1(11) . . ?
C21 N3 Cu2 125.2(9) . . ?
C25 N3 Cu2 116.4(8) . . ?
C30 N4 C26 120.9(10) . . ?
C30 N4 Cu2 125.5(9) . . ?
C26 N4 Cu2 113.6(7) . . ?
C2 C1 C6 107.1(9) . . ?
C2 C1 P1 113.0(8) . . ?
C6 C1 P1 113.1(8) . . ?
C1 C2 C3 112.3(10) . . ?
C2 C3 C4 109.9(11) . . ?
C5 C4 C3 110.4(11) . . ?
C6 C5 C4 110.8(12) . . ?
C5 C6 C1 111.5(10) . . ?
N2 C11 C12 121.5(13) . . ?
C13 C12 C11 117.7(14) . . ?
C12 C13 C14 121.1(13) . . ?
C13 C14 C15 117.3(13) . . ?
N2 C15 C14 121.3(12) . . ?
N2 C15 C16 114.9(11) . . ?
C14 C15 C16 123.8(13) . . ?
N1 C16 C17 120.0(12) . . ?
N1 C16 C15 115.3(11) . . ?
C17 C16 C15 124.7(12) . . ?
C16 C17 C18 120.2(12) . . ?
C19 C18 C17 117.7(13) . . ?
C18 C19 C20 120.4(13) . . ?
N1 C20 C19 122.8(12) . . ?
C22 C21 N3 123.0(12) . . ?
C23 C22 C21 117.6(14) . . ?
C22 C23 C24 122.5(13) . . ?
C23 C24 C25 119.0(12) . . ?
N3 C25 C24 119.8(12) . . ?
N3 C25 C26 113.0(12) . . ?
C24 C25 C26 127.3(12) . . ?
N4 C26 C27 118.2(11) . . ?
N4 C26 C25 116.6(10) . . ?
C27 C26 C25 125.2(12) . . ?
C28 C27 C26 121.5(13) . . ?
C27 C28 C29 119.9(12) . . ?
C28 C29 C30 117.6(12) . . ?
N4 C30 C29 121.9(12) . . ?
O5 C31 O4 123.2(12) . . ?
O5 C31 C32 122.1(12) . . ?
O4 C31 C32 114.7(12) . . ?
O42 C41 O41 121.7(17) . . ?
O42 C41 C42 119.0(15) . . ?
O41 C41 C42 116.1(16) . . ?
O51 C51 O52' 52(2) . . ?
O51 C51 O51' 64.5(19) . . ?
O52' C51 O51' 113(2) . . ?
O51 C51 O52 118.3(17) . . ?
O52' C51 O52 66.6(17) . . ?
O51' C51 O52 166(3) . . ?
O51 C51 C52 126.9(15) . . ?
O52' C51 C52 176(3) . . ?
O51' C51 C52 67(2) . . ?
O52 C51 C52 114.0(15) . . ?
O51 C51 C52' 175(2) . . ?
O52' C51 C52' 123(2) . . ?
O51' C51 C52' 121(2) . . ?
O52 C51 C52' 56.7(19) . . ?
C52 C51 C52' 57.8(19) . . ?
O61 C61 O62 116.8(17) . . ?
O61 C61 C62 123.2(16) . . ?
O62 C61 C62 119.9(15) . . ?
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
Cu1 O1 1.902(7) . ?
Cu1 O3 1.954(7) 3_666 ?
Cu1 N1 1.978(9) . ?
Cu1 N2 2.022(9) . ?
Cu1 O4 2.344(9) . ?
Cu2 O2 1.898(7) . ?
Cu2 O4 1.977(8) . ?
Cu2 N3 1.982(10) . ?
Cu2 N4 2.023(9) . ?
Cu2 O3 2.409(8) 3_666 ?
P1 O3 1.532(7) . ?
P1 O1 1.547(8) . ?
P1 O2 1.563(8) . ?
P1 C1 1.786(10) . ?
O3 Cu1 1.954(7) 3_666 ?
O3 Cu2 2.409(8) 3_666 ?
O4 C31 1.292(14) . ?
O5 C31 1.218(14) . ?
N1 C16 1.345(14) . ?
N1 C20 1.348(14) . ?
N2 C11 1.319(15) . ?
N2 C15 1.329(15) . ?
N3 C21 1.365(15) . ?
N3 C25 1.370(14) . ?
N4 C30 1.322(14) . ?
N4 C26 1.356(14) . ?
C1 C2 1.523(15) . ?
C1 C6 1.573(16) . ?
C2 C3 1.544(15) . ?
C3 C4 1.549(18) . ?
C4 C5 1.518(18) . ?
C5 C6 1.505(16) . ?
C11 C12 1.407(16) . ?
C12 C13 1.375(19) . ?
C13 C14 1.385(19) . ?
C14 C15 1.410(17) . ?
C15 C16 1.458(16) . ?
C16 C17 1.392(16) . ?
C17 C18 1.414(17) . ?
C18 C19 1.345(17) . ?
C19 C20 1.365(17) . ?
C21 C22 1.357(17) . ?
C22 C23 1.343(18) . ?
C23 C24 1.356(17) . ?
C24 C25 1.385(17) . ?
C25 C26 1.431(17) . ?
C26 C27 1.384(16) . ?
C27 C28 1.344(17) . ?
C28 C29 1.375(17) . ?
C29 C30 1.388(16) . ?
C31 C32 1.518(16) . ?
C41 O42 1.235(13) . ?
C41 O41 1.252(14) . ?
C41 C42 1.542(19) . ?
C51 O51 1.219(14) . ?
C51 O52' 1.268(16) . ?
C51 O51' 1.275(16) . ?
C51 O52 1.302(14) . ?
C51 C52 1.554(19) . ?
C51 C52' 1.55(2) . ?
C61 O61 1.249(13) . ?
C61 O62 1.267(14) . ?
C61 C62 1.584(19) . ?
