#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034190.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_7034190
loop_
_publ_author_name
'Venkateswarulu, M.'
'Pramanik, Avijit'
'Koner, Rik Rani'
_publ_section_title
;
 Novel metal-organic framework with tunable fluorescence property:
 supramolecular signaling platform for polynitrophenolics.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6348
_journal_page_last               6352
_journal_paper_doi               10.1039/c5dt00489f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C45 H30 Cd2.5 N2 O13'
_chemical_formula_weight         1087.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_audit_update_record
;
2015-01-12 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.061(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6163(3)
_cell_length_b                   23.1639(4)
_cell_length_c                   15.7113(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5057.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47958
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.103
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_refine_diff_density_max         1.117
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0457
_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)+(0.0881P)²+2.9047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                8303
_reflns_number_total             10323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00489f2.cif
_cod_data_source_block           mof3-venkylt
_cod_depositor_comments          'Adding full bibliography for 7034190.cif.'
_cod_original_cell_volume        5057.30(19)
_cod_original_formula_sum        'C45 H30 Cd2.50 N2 O13'
_cod_database_code               7034190
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
Cd1 Cd 0.5000 0.5000 0.0000 0.03068(13) Uani 1 2 d S
Cd2 Cd 0.73518(2) 0.438978(13) 0.08513(2) 0.02982(11) Uani 1 1 d .
Cd3 Cd 0.76406(3) 0.302671(14) 0.20212(2) 0.03605(11) Uani 1 1 d .
O25 O 0.5464(3) 0.40771(13) 0.0171(2) 0.0407(8) Uani 1 1 d .
O59 O 0.3935(3) 0.48508(14) 0.0670(2) 0.0419(8) Uani 1 1 d .
O30 O 0.8300(2) 0.34510(16) 0.0993(2) 0.0416(8) Uani 1 1 d .
O58 O 0.7226(2) 0.45127(15) -0.0580(2) 0.0417(8) Uani 1 1 d .
O24 O 0.6503(2) 0.37831(14) 0.1415(3) 0.0429(8) Uani 1 1 d .
O28 O 0.6087(3) 0.51855(14) 0.1326(2) 0.0453(8) Uani 1 1 d .
O53 O 0.6697(3) 0.22227(16) 0.2031(2) 0.0480(9) Uani 1 1 d .
O31 O -0.1020(3) 0.42775(19) 0.1191(3) 0.0640(11) Uani 1 1 d .
C11 C 0.2841(3) 0.2130(2) 0.2305(4) 0.0412(11) Uani 1 1 d .
O27 O 0.7601(3) 0.52666(17) 0.1366(3) 0.0558(10) Uani 1 1 d .
O52 O 0.6544(3) 0.25673(16) 0.0696(2) 0.0530(9) Uani 1 1 d .
C12 C 0.3539(3) 0.1745(2) 0.2190(3) 0.0376(11) Uani 1 1 d .
H12 H 0.3913 0.1847 0.1831 0.045 Uiso 1 1 calc R
C21 C 0.5061(3) 0.32682(19) 0.1989(3) 0.0356(10) Uani 1 1 d .
H21 H 0.5669 0.3301 0.2407 0.043 Uiso 1 1 calc R
N10 N 0.2684(3) 0.26689(19) 0.1861(4) 0.0524(12) Uani 1 1 d .
O60 O 0.9065(3) 0.2549(2) 0.2750(3) 0.0836(15) Uani 1 1 d .
H60A H 0.9756 0.2737 0.3202 0.125 Uiso 1 1 d R
H60B H 0.9227 0.2073 0.2727 0.125 Uiso 1 1 d R
C48 C 0.5494(4) 0.1800(2) 0.0805(3) 0.0377(10) Uani 1 1 d .
N38 N 0.3476(3) 0.44844(18) 0.4544(3) 0.0433(10) Uani 1 1 d .
C49 C 0.4848(4) 0.1890(2) -0.0032(3) 0.0483(13) Uani 1 1 d .
H49 H 0.4881 0.2231 -0.0335 0.058 Uiso 1 1 calc R
C20 C 0.4895(3) 0.34952(18) 0.1133(3) 0.0342(10) Uani 1 1 d .
C22 C 0.4337(3) 0.29964(19) 0.2224(3) 0.0364(11) Uani 1 1 d .
H22 H 0.4459 0.2846 0.2797 0.044 Uiso 1 1 calc R
C35 C 0.3385(3) 0.49457(18) 0.1920(3) 0.0321(9) Uani 1 1 d .
C36 C 0.4171(3) 0.46611(19) 0.2472(3) 0.0357(10) Uani 1 1 d .
H36 H 0.4681 0.4566 0.2261 0.043 Uiso 1 1 calc R
C39 C 0.3166(4) 0.4909(2) 0.5058(3) 0.0445(12) Uani 1 1 d .
C45 C 0.4119(4) 0.4041(2) 0.5003(3) 0.0405(11) Uani 1 1 d .
C47 C 0.5419(4) 0.1298(2) 0.1247(3) 0.0374(10) Uani 1 1 d .
H47 H 0.5835 0.1237 0.1822 0.045 Uiso 1 1 calc R
C17 C 0.3434(3) 0.2946(2) 0.1614(4) 0.0415(12) Uani 1 1 d .
C23 C 0.5658(3) 0.38094(17) 0.0882(3) 0.0341(10) Uani 1 1 d .
C37 C 0.4215(4) 0.4516(2) 0.3329(3) 0.0380(11) Uani 1 1 d .
H37 H 0.4764 0.4337 0.3699 0.046 Uiso 1 1 calc R
O56 O 0.7373(3) 0.3296(3) 0.3356(3) 0.0795(15) Uani 1 1 d .
C34 C 0.2621(4) 0.5071(2) 0.2238(3) 0.0406(11) Uani 1 1 d .
H34 H 0.2093 0.5273 0.1875 0.049 Uiso 1 1 calc R
C16 C 0.2295(4) 0.1979(2) 0.2861(4) 0.0479(13) Uani 1 1 d .
H16 H 0.1871 0.2242 0.2982 0.057 Uiso 1 1 calc R
C13 C 0.3664(3) 0.12161(19) 0.2613(3) 0.0352(10) Uani 1 1 d .
H13 H 0.4152 0.0971 0.2571 0.042 Uiso 1 1 calc R
C51 C 0.6296(4) 0.2222(2) 0.1204(3) 0.0395(11) Uani 1 1 d .
C14 C 0.3065(3) 0.10490(19) 0.3102(3) 0.0366(10) Uani 1 1 d .
C57 C 0.3362(3) 0.51127(19) 0.0989(3) 0.0330(10) Uani 1 1 d .
C8 C 0.0042(4) 0.2886(2) 0.1160(4) 0.0486(13) Uani 1 1 d .
H8 H -0.0514 0.2666 0.0941 0.058 Uiso 1 1 calc R
C33 C 0.2632(4) 0.4902(2) 0.3088(3) 0.0425(12) Uani 1 1 d .
H33 H 0.2099 0.4968 0.3279 0.051 Uiso 1 1 calc R
C32 C 0.3447(4) 0.4631(2) 0.3656(3) 0.0372(10) Uani 1 1 d .
C7 C -0.0025(4) 0.3464(2) 0.1317(4) 0.0463(13) Uani 1 1 d .
C19 C 0.3980(4) 0.3440(2) 0.0523(3) 0.0436(12) Uani 1 1 d .
H19 H 0.3854 0.3587 -0.0054 0.052 Uiso 1 1 calc R
C26 C 0.6844(4) 0.5460(2) 0.1496(3) 0.0394(11) Uani 1 1 d .
C46 C 0.4739(4) 0.0881(2) 0.0857(3) 0.0393(11) Uani 1 1 d .
H46 H 0.4700 0.0547 0.1173 0.047 Uiso 1 1 calc R
C15 C 0.2401(4) 0.1428(2) 0.3228(4) 0.0490(13) Uani 1 1 d .
H15 H 0.2011 0.1315 0.3567 0.059 Uiso 1 1 calc R
C4 C 0.1775(4) 0.2943(2) 0.1662(4) 0.0454(13) Uani 1 1 d .
C18 C 0.3251(4) 0.3168(2) 0.0768(4) 0.0520(14) Uani 1 1 d .
H18 H 0.2638 0.3138 0.0358 0.062 Uiso 1 1 calc R
C9 C 0.0934(4) 0.2628(2) 0.1327(4) 0.0521(14) Uani 1 1 d .
H9 H 0.0971 0.2236 0.1213 0.063 Uiso 1 1 calc R
O55 O 0.8154(3) 0.3972(3) 0.2833(4) 0.113(2) Uani 1 1 d .
C40 C 0.3299(4) 0.5497(2) 0.4952(4) 0.0489(13) Uani 1 1 d .
H40 H 0.3584 0.5620 0.4530 0.059 Uiso 1 1 calc R
C50 C 0.4149(4) 0.1484(2) -0.0434(3) 0.0486(13) Uani 1 1 d .
H50 H 0.3703 0.1559 -0.0990 0.058 Uiso 1 1 calc R
C44 C 0.2757(4) 0.4733(3) 0.5708(3) 0.0533(14) Uani 1 1 d .
H44 H 0.2678 0.4344 0.5808 0.064 Uiso 1 1 calc R
C29 C -0.0990(4) 0.3729(2) 0.1156(3) 0.0440(12) Uani 1 1 d .
C6 C 0.0825(4) 0.3789(2) 0.1630(4) 0.0535(14) Uani 1 1 d .
H6 H 0.0789 0.4184 0.1721 0.064 Uiso 1 1 calc R
C41 C 0.3016(4) 0.5899(3) 0.5463(4) 0.0571(15) Uani 1 1 d .
H41 H 0.3102 0.6289 0.5373 0.069 Uiso 1 1 calc R
C5 C 0.1718(4) 0.3525(2) 0.1806(5) 0.0567(15) Uani 1 1 d .
H5 H 0.2277 0.3743 0.2021 0.068 Uiso 1 1 calc R
C43 C 0.2463(4) 0.5162(4) 0.6212(4) 0.069(2) Uani 1 1 d .
H43 H 0.2163 0.5050 0.6628 0.083 Uiso 1 1 calc R
C42 C 0.2610(4) 0.5734(3) 0.6102(4) 0.0574(16) Uani 1 1 d .
C54 C 0.7678(4) 0.3806(4) 0.3330(5) 0.076(2) 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'
Cd Cd -0.8075 1.2024 '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'
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
O59 Cd1 O59 180.00(17) 3_665 .
O59 Cd1 O25 88.52(12) 3_665 .
O59 Cd1 O25 91.48(12) . .
O59 Cd1 O25 91.48(12) 3_665 3_665
O59 Cd1 O25 88.52(12) . 3_665
O25 Cd1 O25 180.0 . 3_665
O59 Cd1 O28 89.33(14) 3_665 3_665
O59 Cd1 O28 90.67(14) . 3_665
O25 Cd1 O28 91.71(13) . 3_665
O25 Cd1 O28 88.29(13) 3_665 3_665
O59 Cd1 O28 90.67(14) 3_665 .
O59 Cd1 O28 89.33(14) . .
O25 Cd1 O28 88.29(13) . .
O25 Cd1 O28 91.71(13) 3_665 .
O28 Cd1 O28 180.00(17) 3_665 .
O27 Cd2 O58 102.05(15) . .
O27 Cd2 O24 119.34(15) . .
O58 Cd2 O24 127.03(14) . .
O27 Cd2 O31 88.71(15) . 1_655
O58 Cd2 O31 90.24(14) . 1_655
O24 Cd2 O31 120.15(14) . 1_655
O27 Cd2 O30 137.72(13) . .
O58 Cd2 O30 94.02(11) . .
O24 Cd2 O30 77.44(11) . .
O31 Cd2 O30 52.02(14) 1_655 .
O53 Cd3 O60 93.31(16) . .
O53 Cd3 O56 86.72(17) . .
O60 Cd3 O56 93.36(17) . .
O53 Cd3 O30 135.65(13) . .
O60 Cd3 O30 92.43(13) . .
O56 Cd3 O30 136.72(18) . .
O53 Cd3 O24 104.37(12) . .
O60 Cd3 O24 161.57(17) . .
O56 Cd3 O24 82.70(16) . .
O30 Cd3 O24 78.62(11) . .
O53 Cd3 O52 54.67(12) . .
O60 Cd3 O52 117.62(17) . .
O56 Cd3 O52 129.31(15) . .
O30 Cd3 O52 84.07(13) . .
O24 Cd3 O52 77.81(13) . .
O53 Cd3 O55 140.91(15) . .
O60 Cd3 O55 94.8(2) . .
O56 Cd3 O55 54.7(2) . .
O30 Cd3 O55 82.10(17) . .
O24 Cd3 O55 68.20(17) . .
O52 Cd3 O55 145.18(19) . .
O53 Cd3 C54 113.6(2) . .
O60 Cd3 C54 98.0(2) . .
O56 Cd3 C54 27.7(2) . .
O30 Cd3 C54 109.1(2) . .
O24 Cd3 C54 70.42(19) . .
O52 Cd3 C54 141.83(15) . .
O55 Cd3 C54 27.4(2) . .
O53 Cd3 C51 27.20(13) . .
O60 Cd3 C51 108.15(18) . .
O56 Cd3 C51 108.00(17) . .
O30 Cd3 C51 110.71(14) . .
O24 Cd3 C51 90.14(13) . .
O52 Cd3 C51 27.53(13) . .
O55 Cd3 C51 152.69(15) . .
C54 Cd3 C51 130.69(18) . .
C23 O25 Cd1 124.6(3) . .
C57 O59 Cd1 141.9(3) . .
C29 O30 Cd3 127.1(3) 1_655 .
C29 O30 Cd2 88.3(3) 1_655 .
Cd3 O30 Cd2 95.13(11) . .
C57 O58 Cd2 116.0(3) 3_665 .
C23 O24 Cd2 104.9(3) . .
C23 O24 Cd3 135.6(3) . .
Cd2 O24 Cd3 102.40(12) . .
C26 O28 Cd1 129.2(3) . .
C51 O53 Cd3 94.7(3) . .
C29 O31 Cd2 98.7(4) . 1_455
C16 C11 C12 119.9(4) . .
C16 C11 N10 119.5(4) . .
C12 C11 N10 120.6(4) . .
C26 O27 Cd2 109.7(3) . .
C51 O52 Cd3 88.8(3) . .
C13 C12 C11 119.6(4) . .
C22 C21 C20 120.8(5) . .
C11 N10 C4 120.2(4) . .
C11 N10 C17 120.8(4) . .
C4 N10 C17 119.1(4) . .
C49 C48 C47 118.2(5) . .
C49 C48 C51 120.9(5) . .
C47 C48 C51 120.8(4) . .
C32 N38 C45 118.7(4) . .
C32 N38 C39 118.1(4) . .
C45 N38 C39 118.9(4) . .
C48 C49 C50 121.4(5) . .
C19 C20 C21 118.3(4) . .
C19 C20 C23 120.2(4) . .
C21 C20 C23 121.4(4) . .
C17 C22 C21 120.3(4) . .
C36 C35 C34 118.8(4) . .
C36 C35 C57 120.0(4) . .
C34 C35 C57 121.2(4) . .
C37 C36 C35 120.8(4) . .
C40 C39 C44 118.7(5) . .
C40 C39 N38 121.6(4) . .
C44 C39 N38 119.6(5) . .
C46 C45 C50 118.7(5) 4_566 4_566
C46 C45 N38 121.8(4) 4_566 .
C50 C45 N38 119.5(4) 4_566 .
C48 C47 C46 121.6(4) . .
C18 C17 C22 120.0(4) . .
C18 C17 N10 119.9(5) . .
C22 C17 N10 120.2(5) . .
O25 C23 O24 122.0(4) . .
O25 C23 C20 120.5(4) . .
O24 C23 C20 117.5(4) . .
C36 C37 C32 121.1(4) . .
C54 O56 Cd3 93.6(4) . .
C35 C34 C33 121.1(4) . .
C15 C16 C11 118.6(5) . .
C12 C13 C14 120.2(4) . .
O53 C51 O52 121.6(5) . .
O53 C51 C48 119.2(4) . .
O52 C51 C48 119.2(4) . .
O53 C51 Cd3 58.1(3) . .
O52 C51 Cd3 63.7(3) . .
C48 C51 Cd3 174.5(3) . .
C15 C14 C13 119.9(4) . .
C15 C14 C26 120.0(5) . 2_645
C13 C14 C26 120.1(4) . 2_645
O58 C57 O59 124.6(4) 3_665 .
O58 C57 C35 118.9(4) 3_665 .
O59 C57 C35 116.5(4) . .
C7 C8 C9 120.3(5) . .
C34 C33 C32 119.6(4) . .
C37 C32 C33 118.4(4) . .
C37 C32 N38 122.1(4) . .
C33 C32 N38 119.5(4) . .
C8 C7 C6 118.7(5) . .
C8 C7 C29 119.4(5) . .
C6 C7 C29 121.9(5) . .
C20 C19 C18 120.4(5) . .
O28 C26 O27 123.5(4) . .
O28 C26 C14 121.3(5) . 2_655
O27 C26 C14 115.1(4) . 2_655
C45 C46 C47 120.2(5) 4_565 .
C14 C15 C16 121.4(5) . .
C5 C4 C9 119.2(5) . .
C5 C4 N10 120.3(5) . .
C9 C4 N10 120.5(5) . .
C17 C18 C19 120.2(5) . .
C8 C9 C4 121.1(5) . .
C54 O55 Cd3 85.0(5) . .
C41 C40 C39 120.9(5) . .
C49 C50 C45 119.7(5) . 4_565
C39 C44 C43 118.5(6) . .
O30 C29 O31 121.0(5) 1_455 .
O30 C29 C7 122.3(5) 1_455 .
O31 C29 C7 116.6(5) . .
C5 C6 C7 120.6(5) . .
C42 C41 C40 121.2(6) . .
C4 C5 C6 120.0(5) . .
C42 C43 C44 121.6(6) . .
C43 C42 C41 119.0(5) . .
C43 C42 C54 121.4(6) . 3_666
C41 C42 C54 119.6(7) . 3_666
O55 C54 O56 124.9(7) . .
O55 C54 C42 117.0(8) . 3_666
O56 C54 C42 117.9(6) . 3_666
O55 C54 Cd3 67.6(4) . .
O56 C54 Cd3 58.7(3) . .
C42 C54 Cd3 163.1(4) 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O59 2.161(3) 3_665
Cd1 O59 2.161(3) .
Cd1 O25 2.234(3) .
Cd1 O25 2.234(3) 3_665
Cd1 O28 2.236(3) 3_665
Cd1 O28 2.236(3) .
Cd2 O27 2.175(4) .
Cd2 O58 2.217(3) .
Cd2 O24 2.232(3) .
Cd2 O31 2.286(4) 1_655
Cd2 O30 2.551(3) .
Cd3 O53 2.321(4) .
Cd3 O60 2.322(5) .
Cd3 O56 2.333(4) .
Cd3 O30 2.339(3) .
Cd3 O24 2.400(3) .
Cd3 O52 2.443(4) .
Cd3 O55 2.528(5) .
Cd3 C54 2.724(7) .
Cd3 C51 2.724(5) .
O25 C23 1.231(5) .
O59 C57 1.257(5) .
O30 C29 1.180(6) 1_655
O58 C57 1.250(5) 3_665
O24 C23 1.260(6) .
O28 C26 1.232(6) .
O53 C51 1.249(6) .
O31 C29 1.272(7) .
O31 Cd2 2.286(4) 1_455
C11 C16 1.397(7) .
C11 C12 1.409(6) .
C11 N10 1.413(6) .
O27 C26 1.267(6) .
O52 C51 1.259(6) .
C12 C13 1.378(6) .
C21 C22 1.377(6) .
C21 C20 1.393(6) .
N10 C4 1.417(6) .
N10 C17 1.424(6) .
C48 C49 1.376(7) .
C48 C47 1.377(7) .
C48 C51 1.506(7) .
N38 C32 1.425(6) .
N38 C45 1.428(6) .
N38 C39 1.432(6) .
C49 C50 1.389(8) .
C20 C19 1.390(7) .
C20 C23 1.483(6) .
C22 C17 1.375(7) .
C35 C36 1.375(6) .
C35 C34 1.388(6) .
C35 C57 1.503(6) .
C36 C37 1.370(6) .
C39 C40 1.393(8) .
C39 C44 1.394(7) .
C45 C46 1.379(7) 4_566
C45 C50 1.403(7) 4_566
C47 C46 1.386(7) .
C17 C18 1.372(7) .
C37 C32 1.397(7) .
O56 C54 1.268(10) .
C34 C33 1.388(7) .
C16 C15 1.390(7) .
C13 C14 1.387(7) .
C14 C15 1.368(7) .
C14 C26 1.492(6) 2_645
C57 O58 1.250(5) 3_665
C8 C7 1.372(8) .
C8 C9 1.384(7) .
C33 C32 1.396(7) .
C7 C6 1.404(8) .
C7 C29 1.486(7) .
C19 C18 1.391(7) .
C26 C14 1.492(6) 2_655
C46 C45 1.379(7) 4_565
C4 C5 1.374(7) .
C4 C9 1.386(8) .
O55 C54 1.258(9) .
C40 C41 1.373(7) .
C50 C45 1.403(7) 4_565
C44 C43 1.417(8) .
C29 O30 1.180(6) 1_455
C6 C5 1.389(7) .
C41 C42 1.370(9) .
C43 C42 1.361(10) .
C42 C54 1.530(9) 3_666
C54 C42 1.530(9) 3_666
