#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319776.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_4319776
loop_
_publ_author_name
'Delia M. Ciurtin'
'Yu-Bin Dong'
'Mark D. Smith'
'Tosha Barclay'
'Hans-Conrad zur Loye'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       zurloye@sc.edu
_publ_contact_author_fax         '803 777 8508'
_publ_contact_author_name        'Professor Hans-Conrad zur Loye'
_publ_contact_author_phone       '803 777 6916'
_publ_section_title
;
 Two Versatile N,N'-Bipyridine-Type Ligands for Preparing
 Organic-Inorganic Coordination Polymers: New Cobalt- and
 Nickel-Containing Framework Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2825
_journal_page_last               2834
_journal_paper_doi               10.1021/ic0014336
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30.67 H34 N10 Ni O8'
_chemical_formula_weight         729.38
_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                 116.148(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.815(8)
_cell_length_b                   23.427(9)
_cell_length_c                   17.291(6)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    293(2)
_cell_volume                     7569(5)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXTL V5.1'
_computing_structure_solution    'SHELXTL V5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30419
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0671
_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)+(0.1399P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                4745
_reflns_number_total             7511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014336_5.cif
_cod_data_source_block           2
_cod_database_code               4319776
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
Ni1 Ni 1.0000 0.59973(2) 0.2500 0.0320(2) Uani 1 2 d S . .
Ni2 Ni 0.5000 0.49954(2) 0.2500 0.0409(3) Uani 1 2 d S . .
N1 N 1.06263(18) 0.66660(11) 0.2338(2) 0.0375(8) Uani 1 1 d . . .
N2 N 1.06527(18) 0.53193(12) 0.2402(2) 0.0367(8) Uani 1 1 d . . .
N3 N 1.0648(2) 0.60622(14) 0.4480(2) 0.0487(9) Uani 1 1 d . . .
N4 N 0.42364(19) 0.43826(13) 0.1771(2) 0.0493(10) Uani 1 1 d . . .
N5 N 0.56917(19) 0.56299(12) 0.3312(2) 0.0431(8) Uani 1 1 d . . .
N6 N 0.5833(4) 0.4799(3) 0.1383(4) 0.0994(18) Uani 1 1 d . . .
N11 N 1.2404(2) 0.81746(15) 0.2447(3) 0.0587(11) Uani 1 1 d . . .
N21 N 1.2653(2) 0.86787(15) 0.2223(3) 0.0613(11) Uani 1 1 d . . .
N41 N 0.2798(2) 0.26755(16) 0.0214(3) 0.0672(12) Uani 1 1 d . . .
N51 N 0.7265(2) 0.73164(15) 0.4675(3) 0.0640(12) Uani 1 1 d . . .
O1 O 1.07252(15) 0.60205(11) 0.38005(18) 0.0438(7) Uani 1 1 d . . .
O2 O 1.0061(2) 0.60151(17) 0.4473(3) 0.0783(11) Uani 1 1 d . . .
O3 O 1.1165(3) 0.6146(3) 0.5156(3) 0.1119(17) Uani 1 1 d . . .
O4 O 0.5527(2) 0.50891(15) 0.1713(2) 0.0674(10) Uani 1 1 d . . .
O5 O 0.5754(4) 0.4272(2) 0.1340(5) 0.157(3) Uani 1 1 d . . .
O6 O 0.6272(6) 0.4981(3) 0.1140(7) 0.214(5) Uani 1 1 d . . .
C11 C 1.0292(2) 0.70764(15) 0.1755(3) 0.0448(10) Uani 1 1 d . . .
H11A H 0.9801 0.7048 0.1421 0.054 Uiso 1 1 calc R . .
C12 C 1.0651(3) 0.75412(16) 0.1629(3) 0.0512(11) Uani 1 1 d . . .
H12A H 1.0402 0.7812 0.1210 0.061 Uiso 1 1 calc R . .
C13 C 1.1373(2) 0.75982(15) 0.2125(3) 0.0460(10) Uani 1 1 d . . .
C14 C 1.1716(2) 0.71746(18) 0.2716(3) 0.0526(12) Uani 1 1 d . . .
H14A H 1.2208 0.7193 0.3056 0.063 Uiso 1 1 calc R . .
C15 C 1.1330(2) 0.67260(16) 0.2802(3) 0.0469(11) Uani 1 1 d . . .
H15A H 1.1574 0.6447 0.3208 0.056 Uiso 1 1 calc R . .
C16 C 1.1742(3) 0.80973(18) 0.1997(3) 0.0541(12) Uani 1 1 d . . .
H16A H 1.1482 0.8363 0.1574 0.065 Uiso 1 1 calc R . .
C21 C 1.1308(2) 0.51971(17) 0.3002(3) 0.0463(11) Uani 1 1 d . . .
H21A H 1.1516 0.5439 0.3475 0.056 Uiso 1 1 calc R . .
C22 C 1.1697(2) 0.47268(17) 0.2959(3) 0.0518(11) Uani 1 1 d . . .
H22A H 1.2158 0.4663 0.3387 0.062 Uiso 1 1 calc R . .
C23 C 1.1395(2) 0.43574(16) 0.2279(3) 0.0462(10) Uani 1 1 d . . .
C24 C 1.0716(3) 0.44855(17) 0.1639(3) 0.0520(12) Uani 1 1 d . . .
H24A H 1.0503 0.4256 0.1152 0.062 Uiso 1 1 calc R . .
C25 C 1.0364(3) 0.49573(15) 0.1738(3) 0.0476(11) Uani 1 1 d . . .
H25A H 0.9900 0.5028 0.1321 0.057 Uiso 1 1 calc R . .
C26 C 1.3237(3) 0.88431(18) 0.2814(3) 0.0527(12) Uani 1 1 d . . .
H26A H 1.3443 0.8635 0.3323 0.063 Uiso 1 1 calc R . .
C41 C 0.3554(2) 0.44669(16) 0.1587(3) 0.0516(12) Uani 1 1 d . . .
H41A H 0.3430 0.4807 0.1763 0.062 Uiso 1 1 calc R . .
C42 C 0.3020(3) 0.40805(17) 0.1151(3) 0.0542(12) Uani 1 1 d . . .
H42A H 0.2549 0.4165 0.1029 0.065 Uiso 1 1 calc R . .
C43 C 0.3189(2) 0.35644(17) 0.0895(3) 0.0552(12) Uani 1 1 d . . .
C44 C 0.3909(3) 0.34727(19) 0.1100(4) 0.0726(17) Uani 1 1 d . . .
H44A H 0.4051 0.3130 0.0953 0.087 Uiso 1 1 calc R . .
C45 C 0.4404(3) 0.38861(18) 0.1519(4) 0.0658(15) Uani 1 1 d . . .
H45A H 0.4878 0.3820 0.1633 0.079 Uiso 1 1 calc R . .
C46 C 0.2638(3) 0.31435(19) 0.0439(3) 0.0614(14) Uani 1 1 d . . .
H46A H 0.2164 0.3221 0.0313 0.074 Uiso 1 1 calc R . .
C51 C 0.5910(3) 0.60743(16) 0.2998(3) 0.0496(11) Uani 1 1 d . . .
H51A H 0.5756 0.6098 0.2406 0.059 Uiso 1 1 calc R . .
C52 C 0.6350(3) 0.64940(17) 0.3511(3) 0.0526(12) Uani 1 1 d . . .
H52A H 0.6476 0.6802 0.3266 0.063 Uiso 1 1 calc R . .
C53 C 0.6605(2) 0.64570(16) 0.4394(3) 0.0489(11) Uani 1 1 d . . .
C54 C 0.6388(3) 0.59979(17) 0.4724(3) 0.0523(12) Uani 1 1 d . . .
H54A H 0.6546 0.5960 0.5316 0.063 Uiso 1 1 calc R . .
C55 C 0.5931(2) 0.55974(16) 0.4164(3) 0.0495(11) Uani 1 1 d . . .
H55A H 0.5785 0.5292 0.4391 0.059 Uiso 1 1 calc R . .
C56 C 0.7097(3) 0.68861(18) 0.4974(3) 0.0571(13) Uani 1 1 d . . .
H56A H 0.7285 0.6837 0.5567 0.068 Uiso 1 1 calc R . .
OS1 O 0.7861(8) 0.5373(6) 0.3916(11) 0.257(6) Uani 1 1 d . . .
CS1 C 0.8082(10) 0.5831(8) 0.3600(11) 0.196(7) Uani 1 1 d . . .
HS1A H 0.8436 0.5703 0.3417 0.235 Uiso 1 1 calc R . .
HS1B H 0.7677 0.5980 0.3099 0.235 Uiso 1 1 calc R . .
CS2 C 0.8362(8) 0.6247(6) 0.4179(14) 0.182(6) Uani 1 1 d . . .
HS2A H 0.8021 0.6556 0.4059 0.219 Uiso 1 1 calc R . .
HS2B H 0.8791 0.6397 0.4166 0.219 Uiso 1 1 calc R . .
CS3 C 0.8549(9) 0.5968(11) 0.5104(10) 0.227(8) Uani 1 1 d . . .
HS3A H 0.9055 0.5987 0.5494 0.273 Uiso 1 1 calc R . .
HS3B H 0.8270 0.6131 0.5374 0.273 Uiso 1 1 calc R . .
CS4 C 0.8326(12) 0.5416(9) 0.4792(12) 0.258(10) Uani 1 1 d . . .
HS4A H 0.8748 0.5188 0.4906 0.309 Uiso 1 1 calc R . .
HS4B H 0.8094 0.5249 0.5116 0.309 Uiso 1 1 calc R . .
OS2 O 0.9479(9) 0.8654(7) 0.9425(12) 0.344(12) Uiso 0.667(12) 1 d PG A 1
CS5 C 0.9856(8) 0.8129(9) 0.9673(11) 0.220(10) Uiso 0.667(12) 1 d PG A 1
HS5A H 1.0237 0.8119 0.9495 0.265 Uiso 0.667(12) 1 calc PR A 1
HS5B H 1.0067 0.8086 1.0294 0.265 Uiso 0.667(12) 1 calc PR A 1
CS6 C 0.9362(10) 0.7680(6) 0.9270(14) 0.300(14) Uiso 0.667(12) 1 d PG A 1
HS6A H 0.9512 0.7460 0.8902 0.361 Uiso 0.667(12) 1 calc PR A 1
HS6B H 0.9341 0.7427 0.9701 0.361 Uiso 0.667(12) 1 calc PR A 1
CS7 C 0.8680(9) 0.7928(6) 0.8772(13) 0.304(16) Uiso 0.667(12) 1 d PG A 1
HS7A H 0.8509 0.7824 0.8170 0.365 Uiso 0.667(12) 1 calc PR A 1
HS7B H 0.8338 0.7791 0.8970 0.365 Uiso 0.667(12) 1 calc PR A 1
CS8 C 0.8753(8) 0.8530(6) 0.8868(9) 0.305(16) Uiso 0.667(12) 1 d PG A 1
HS8A H 0.8445 0.8676 0.9111 0.365 Uiso 0.667(12) 1 calc PR A 1
HS8B H 0.8616 0.8709 0.8312 0.365 Uiso 0.667(12) 1 calc PR A 1
OS21 O 0.7968(11) 0.8982(9) 0.8796(16) 0.216(14) Uiso 0.333(12) 1 d PG A 2
HOA H 0.8239 0.9409 0.9069 0.259 Uiso 0.333(12) 1 d PR A 2
HOB H 0.8347 0.8688 0.8667 0.259 Uiso 0.333(12) 1 d PR A 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'
Ni Ni 0.3393 1.1124 '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 Ni1 O1 177.01(14) 2_755 . ?
O1 Ni1 N1 85.90(12) 2_755 2_755 ?
O1 Ni1 N1 91.91(12) . 2_755 ?
O1 Ni1 N1 91.91(12) 2_755 . ?
O1 Ni1 N1 85.90(12) . . ?
N1 Ni1 N1 85.52(17) 2_755 . ?
O1 Ni1 N2 85.53(12) 2_755 2_755 ?
O1 Ni1 N2 96.70(12) . 2_755 ?
N1 Ni1 N2 95.07(12) 2_755 2_755 ?
N1 Ni1 N2 177.31(12) . 2_755 ?
O1 Ni1 N2 96.70(12) 2_755 . ?
O1 Ni1 N2 85.53(12) . . ?
N1 Ni1 N2 177.31(12) 2_755 . ?
N1 Ni1 N2 95.07(12) . . ?
N2 Ni1 N2 84.46(17) 2_755 . ?
N4 Ni2 N4 93.75(18) . 2_655 ?
N4 Ni2 O4 98.97(16) . . ?
N4 Ni2 O4 89.25(15) 2_655 . ?
N4 Ni2 O4 89.25(15) . 2_655 ?
N4 Ni2 O4 98.97(16) 2_655 2_655 ?
O4 Ni2 O4 168.00(18) . 2_655 ?
N4 Ni2 N5 173.08(15) . . ?
N4 Ni2 N5 88.18(13) 2_655 . ?
O4 Ni2 N5 87.69(15) . . ?
O4 Ni2 N5 83.88(14) 2_655 . ?
N4 Ni2 N5 88.18(13) . 2_655 ?
N4 Ni2 N5 173.08(15) 2_655 2_655 ?
O4 Ni2 N5 83.88(14) . 2_655 ?
O4 Ni2 N5 87.69(15) 2_655 2_655 ?
N5 Ni2 N5 90.69(17) . 2_655 ?
C15 N1 C11 116.4(3) . . ?
C15 N1 Ni1 124.9(3) . . ?
C11 N1 Ni1 118.7(3) . . ?
C21 N2 C25 116.8(3) . . ?
C21 N2 Ni1 124.4(3) . . ?
C25 N2 Ni1 118.5(3) . . ?
O3 N3 O2 119.1(5) . . ?
O3 N3 O1 119.4(4) . . ?
O2 N3 O1 121.5(4) . . ?
C41 N4 C45 117.1(4) . . ?
C41 N4 Ni2 119.3(3) . . ?
C45 N4 Ni2 123.5(3) . . ?
C55 N5 C51 117.6(3) . . ?
C55 N5 Ni2 120.5(3) . . ?
C51 N5 Ni2 121.9(3) . . ?
O4 N6 O6 125.2(7) . . ?
O4 N6 O5 119.7(7) . . ?
O6 N6 O5 114.8(8) . . ?
C16 N11 N21 112.6(4) . . ?
C26 N21 N11 112.0(4) . . ?
C46 N41 N41 112.4(5) . 7 ?
C56 N51 N51 112.6(5) . 7_666 ?
N3 O1 Ni1 132.8(3) . . ?
N6 O4 Ni2 140.0(4) . . ?
N1 C11 C12 122.8(4) . . ?
C13 C12 C11 119.7(4) . . ?
C12 C13 C14 117.5(4) . . ?
C12 C13 C16 119.0(4) . . ?
C14 C13 C16 123.5(4) . . ?
C15 C14 C13 119.7(4) . . ?
N1 C15 C14 123.9(4) . . ?
N11 C16 C13 121.5(4) . . ?
N2 C21 C22 123.4(4) . . ?
C23 C22 C21 119.4(4) . . ?
C22 C23 C24 117.9(4) . . ?
C22 C23 C26 123.1(4) . 4_745 ?
C24 C23 C26 119.0(4) . 4_745 ?
C25 C24 C23 119.0(4) . . ?
N2 C25 C24 123.5(4) . . ?
N21 C26 C23 121.7(4) . 4_755 ?
N4 C41 C42 123.8(4) . . ?
C41 C42 C43 119.5(4) . . ?
C42 C43 C44 116.6(4) . . ?
C42 C43 C46 120.9(4) . . ?
C44 C43 C46 122.4(4) . . ?
C45 C44 C43 120.0(4) . . ?
N4 C45 C44 122.9(5) . . ?
N41 C46 C43 120.4(5) . . ?
N5 C51 C52 122.9(4) . . ?
C51 C52 C53 119.5(4) . . ?
C52 C53 C54 118.0(4) . . ?
C52 C53 C56 121.6(4) . . ?
C54 C53 C56 120.4(4) . . ?
C55 C54 C53 119.1(4) . . ?
N5 C55 C54 122.9(4) . . ?
N51 C56 C53 120.4(4) . . ?
CS1 OS1 CS4 100.5(14) . . ?
CS2 CS1 OS1 112.6(14) . . ?
CS1 CS2 CS3 106.5(13) . . ?
CS4 CS3 CS2 95.7(13) . . ?
OS1 CS4 CS3 115.9(14) . . ?
CS5 OS2 CS8 108.0 . . ?
CS6 CS5 OS2 108.0 . . ?
CS7 CS6 CS5 108.0 . . ?
CS8 CS7 CS6 108.0 . . ?
CS7 CS8 OS2 108.0 . . ?
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
Ni1 O1 2.085(3) 2_755 ?
Ni1 O1 2.085(3) . ?
Ni1 N1 2.134(3) 2_755 ?
Ni1 N1 2.134(3) . ?
Ni1 N2 2.145(3) 2_755 ?
Ni1 N2 2.145(3) . ?
Ni2 N4 2.100(3) . ?
Ni2 N4 2.100(3) 2_655 ?
Ni2 O4 2.102(4) . ?
Ni2 O4 2.102(4) 2_655 ?
Ni2 N5 2.115(3) . ?
Ni2 N5 2.115(3) 2_655 ?
N1 C15 1.331(5) . ?
N1 C11 1.344(5) . ?
N2 C21 1.331(5) . ?
N2 C25 1.338(5) . ?
N3 O3 1.206(5) . ?
N3 O2 1.222(5) . ?
N3 O1 1.259(5) . ?
N4 C41 1.326(6) . ?
N4 C45 1.342(5) . ?
N5 C55 1.333(5) . ?
N5 C51 1.343(5) . ?
N6 O4 1.230(8) . ?
N6 O6 1.238(9) . ?
N6 O5 1.243(7) . ?
N11 C16 1.261(6) . ?
N11 N21 1.411(5) . ?
N21 C26 1.255(6) . ?
N41 C46 1.256(6) . ?
N41 N41 1.399(7) 7 ?
N51 C56 1.251(6) . ?
N51 N51 1.412(7) 7_666 ?
C11 C12 1.391(6) . ?
C12 C13 1.370(6) . ?
C13 C14 1.377(6) . ?
C13 C16 1.468(5) . ?
C14 C15 1.371(6) . ?
C21 C22 1.389(6) . ?
C22 C23 1.369(6) . ?
C23 C24 1.391(6) . ?
C23 C26 1.474(5) 4_745 ?
C24 C25 1.378(5) . ?
C26 C23 1.474(5) 4_755 ?
C41 C42 1.372(6) . ?
C42 C43 1.386(6) . ?
C43 C44 1.394(7) . ?
C43 C46 1.454(6) . ?
C44 C45 1.366(6) . ?
C51 C52 1.370(6) . ?
C52 C53 1.380(6) . ?
C53 C54 1.385(6) . ?
C53 C56 1.469(6) . ?
C54 C55 1.382(6) . ?
OS1 CS1 1.370(16) . ?
OS1 CS4 1.397(17) . ?
CS1 CS2 1.334(17) . ?
CS2 CS3 1.609(18) . ?
CS3 CS4 1.399(18) . ?
OS2 CS5 1.4200 . ?
OS2 CS8 1.4200 . ?
CS5 CS6 1.4200 . ?
CS6 CS7 1.4200 . ?
CS7 CS8 1.4200 . ?
