#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006682.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_7006682
loop_
_publ_author_name
'Thirumurugan, A.'
'Avinash, M. B.'
'Rao, C. N. R.'
_publ_section_title
;
 1, 2-, 1, 3- and 1, 4-Cyclohexanedicarboxylates of Cd and Mn with
 chain and layered structures.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              221
_journal_page_last               228
_journal_paper_doi               10.1039/b512843a
_journal_year                    2006
_chemical_formula_sum            'C40 H36 Cd2 N4 O8'
_chemical_formula_weight         925.53
_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                 104.89
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6099(2)
_cell_length_b                   17.0455(2)
_cell_length_c                   18.5687(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3551.29(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART-CCD'
_diffrn_measurement_method       'w 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14758
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0500
_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)+(0.0665P)²+13.3409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                4509
_reflns_number_total             5076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512843a.txt
_cod_data_source_block           sadacompoundVII
_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        3551.32(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006682
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
C1 C 0.5238(7) 0.2311(5) 0.0733(5) 0.065(2) Uani 1 1 d . . .
H1 H 0.5333 0.2125 0.1216 0.078 Uiso 1 1 calc R . .
C2 C 0.4183(7) 0.2123(5) 0.0192(5) 0.068(2) Uani 1 1 d . . .
H2 H 0.3583 0.1841 0.0324 0.082 Uiso 1 1 calc R . .
C3 C 0.4048(7) 0.2353(5) -0.0516(5) 0.067(2) Uani 1 1 d . . .
H3 H 0.3367 0.2213 -0.0881 0.080 Uiso 1 1 calc R . .
C4 C 0.4940(6) 0.2807(4) -0.0703(4) 0.0529(17) Uani 1 1 d . . .
C5 C 0.4861(8) 0.3079(5) -0.1441(4) 0.069(2) Uani 1 1 d . . .
H5 H 0.4189 0.2958 -0.1820 0.083 Uiso 1 1 calc R . .
C6 C 0.5718(7) 0.3499(5) -0.1596(4) 0.068(2) Uani 1 1 d . . .
H6 H 0.5655 0.3650 -0.2086 0.081 Uiso 1 1 calc R . .
C7 C 0.6759(6) 0.3731(4) -0.1017(4) 0.0539(17) Uani 1 1 d . . .
C8 C 0.7655(8) 0.4204(5) -0.1163(4) 0.067(2) Uani 1 1 d . . .
H8 H 0.7608 0.4378 -0.1644 0.081 Uiso 1 1 calc R . .
C9 C 0.8604(7) 0.4407(5) -0.0585(5) 0.068(2) Uani 1 1 d . . .
H9 H 0.9210 0.4722 -0.0669 0.081 Uiso 1 1 calc R . .
C10 C 0.8650(6) 0.4134(4) 0.0135(4) 0.0566(18) Uani 1 1 d . . .
H10 H 0.9292 0.4283 0.0524 0.068 Uiso 1 1 calc R . .
C11 C 0.6877(5) 0.3478(4) -0.0282(3) 0.0403(14) Uani 1 1 d . . .
C12 C 0.5954(5) 0.2992(4) -0.0120(3) 0.0422(15) Uani 1 1 d . . .
C21 C 0.9293(6) 0.2277(4) -0.0545(4) 0.0589(19) Uani 1 1 d . . .
H21 H 0.8855 0.1949 -0.0316 0.071 Uiso 1 1 calc R . .
C22 C 0.8915(8) 0.2377(5) -0.1315(5) 0.071(2) Uani 1 1 d . . .
H22 H 0.8224 0.2133 -0.1589 0.085 Uiso 1 1 calc R . .
C23 C 0.9568(8) 0.2835(6) -0.1664(5) 0.075(2) Uani 1 1 d . . .
H23 H 0.9339 0.2893 -0.2179 0.090 Uiso 1 1 calc R . .
C24 C 1.0581(7) 0.3215(4) -0.1245(4) 0.0584(19) Uani 1 1 d . . .
C25 C 1.1289(9) 0.3728(5) -0.1570(5) 0.078(2) Uani 1 1 d . . .
H25 H 1.1086 0.3801 -0.2084 0.093 Uiso 1 1 calc R . .
C26 C 1.2238(9) 0.4104(5) -0.1147(5) 0.078(3) Uani 1 1 d . . .
H26 H 1.2676 0.4439 -0.1370 0.094 Uiso 1 1 calc R . .
C27 C 1.2585(7) 0.3997(4) -0.0360(5) 0.060(2) Uani 1 1 d . . .
C28 C 1.3617(7) 0.4351(5) 0.0107(6) 0.076(2) Uani 1 1 d . . .
H28 H 1.4079 0.4689 -0.0095 0.091 Uiso 1 1 calc R . .
C29 C 1.3922(7) 0.4199(5) 0.0833(6) 0.078(3) Uani 1 1 d . . .
H29 H 1.4608 0.4422 0.1137 0.094 Uiso 1 1 calc R . .
C30 C 1.3212(6) 0.3703(5) 0.1143(5) 0.067(2) Uani 1 1 d . . .
H30 H 1.3434 0.3609 0.1653 0.081 Uiso 1 1 calc R . .
C31 C 1.1931(5) 0.3491(4) -0.0014(4) 0.0443(15) Uani 1 1 d . . .
C32 C 1.0900(6) 0.3103(4) -0.0466(4) 0.0430(15) Uani 1 1 d . . .
C41 C 0.8664(7) 0.1536(4) 0.1499(4) 0.0566(18) Uani 1 1 d . . .
C42 C 0.8988(10) 0.0694(5) 0.1558(5) 0.087(3) Uani 1 1 d . . .
H42 H 0.9830 0.0683 0.1833 0.104 Uiso 1 1 calc R . .
C43 C 0.8951(13) 0.0321(5) 0.0836(6) 0.121(5) Uani 1 1 d . . .
H43A H 0.8164 0.0399 0.0507 0.145 Uiso 1 1 calc R . .
H43B H 0.9517 0.0587 0.0616 0.145 Uiso 1 1 calc R . .
C44 C 0.9219(12) -0.0519(6) 0.0873(6) 0.108(4) Uani 1 1 d . . .
H44A H 1.0066 -0.0593 0.1089 0.129 Uiso 1 1 calc R . .
H44B H 0.9026 -0.0732 0.0372 0.129 Uiso 1 1 calc R . .
C45 C 0.8532(13) -0.0963(5) 0.1331(6) 0.114(4) Uani 1 1 d . . .
H45A H 0.7703 -0.0995 0.1053 0.137 Uiso 1 1 calc R . .
H45B H 0.8841 -0.1493 0.1410 0.137 Uiso 1 1 calc R . .
C46 C 0.8349(9) 0.0232(5) 0.2036(5) 0.073(2) Uani 1 1 d . . .
H46A H 0.8587 0.0431 0.2542 0.088 Uiso 1 1 calc R . .
H46B H 0.7497 0.0314 0.1850 0.088 Uiso 1 1 calc R . .
C47 C 0.8595(12) -0.0606(5) 0.2047(5) 0.100(4) Uani 1 1 d . . .
H47 H 0.9443 -0.0640 0.2306 0.120 Uiso 1 1 calc R . .
C48 C 0.7985(8) -0.1042(5) 0.2562(5) 0.069(2) Uani 1 1 d . . .
C51 C 1.0774(7) 0.3616(5) 0.2230(4) 0.0614(19) Uani 1 1 d . . .
C52 C 1.0770(13) 0.4208(8) 0.2823(6) 0.131(5) Uani 1 1 d . . .
H52 H 1.0037 0.4493 0.2588 0.157 Uiso 1 1 calc R . .
C53 C 1.0499(15) 0.3955(10) 0.3466(9) 0.162(6) Uiso 1 1 d . . .
H53A H 1.1039 0.3528 0.3667 0.194 Uiso 1 1 calc R . .
H53B H 0.9703 0.3734 0.3323 0.194 Uiso 1 1 calc R . .
C54 C 1.1608(10) 0.4804(6) 0.2856(6) 0.098(3) Uiso 1 1 d . . .
H54A H 1.1366 0.5108 0.2400 0.117 Uiso 1 1 calc R . .
H54B H 1.2365 0.4560 0.2860 0.117 Uiso 1 1 calc R . .
C55 C 1.0539(13) 0.4533(9) 0.4096(9) 0.140(5) Uiso 1 1 d . . .
H55A H 0.9774 0.4794 0.4015 0.169 Uiso 1 1 calc R . .
H55B H 1.0687 0.4251 0.4565 0.169 Uiso 1 1 calc R . .
C56 C 1.1810(13) 0.5359(9) 0.3497(8) 0.129(4) Uiso 1 1 d . . .
H56 H 1.1070 0.5649 0.3292 0.155 Uiso 1 1 calc R . .
C57 C 1.1476(14) 0.5121(9) 0.4138(8) 0.144(5) Uiso 1 1 d . . .
H57A H 1.1236 0.5588 0.4359 0.172 Uiso 1 1 calc R . .
H57B H 1.2189 0.4925 0.4488 0.172 Uiso 1 1 calc R . .
C58 C 1.2567(7) 0.6037(5) 0.3500(5) 0.067(2) Uani 1 1 d . . .
N1 N 0.6099(5) 0.2738(3) 0.0585(3) 0.0472(13) Uani 1 1 d . . .
N2 N 0.7826(4) 0.3678(3) 0.0285(3) 0.0441(12) Uani 1 1 d . . .
N3 N 1.0254(5) 0.2631(3) -0.0124(3) 0.0451(13) Uani 1 1 d . . .
N4 N 1.2235(5) 0.3364(3) 0.0732(3) 0.0494(13) Uani 1 1 d . . .
O1 O 0.7939(6) 0.1800(3) 0.1813(3) 0.0700(15) Uani 1 1 d . . .
O2 O 0.9174(5) 0.1981(3) 0.1128(4) 0.0814(18) Uani 1 1 d . . .
O3 O 0.7510(8) -0.1688(4) 0.2386(4) 0.112(3) Uani 1 1 d . . .
O4 O 0.8084(5) -0.0770(3) 0.3199(3) 0.0730(16) Uani 1 1 d . . .
O5 O 1.1613(6) 0.3153(4) 0.2261(3) 0.0836(18) Uani 1 1 d . . .
O6 O 0.9884(5) 0.3573(4) 0.1703(3) 0.0888(19) Uani 1 1 d . . .
O7 O 1.2820(8) 0.6231(6) 0.2947(4) 0.132(3) Uani 1 1 d . . .
O8 O 1.2930(6) 0.6412(4) 0.4096(4) 0.096(2) Uani 1 1 d . . .
Cd1 Cd 0.79060(4) 0.31193(3) 0.14629(3) 0.04486(18) Uani 1 1 d . . .
Cd2 Cd 1.10476(4) 0.24220(3) 0.11886(3) 0.04553(18) 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'
Cd Cd -0.8075 1.2024 '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
N1 C1 C2 122.9(8) . . ?
C3 C2 C1 119.7(7) . . ?
C2 C3 C4 119.6(8) . . ?
C3 C4 C12 117.0(7) . . ?
C3 C4 C5 123.1(7) . . ?
C12 C4 C5 119.9(7) . . ?
C6 C5 C4 121.4(7) . . ?
C5 C6 C7 121.2(7) . . ?
C8 C7 C11 118.3(7) . . ?
C8 C7 C6 122.3(7) . . ?
C11 C7 C6 119.4(7) . . ?
C9 C8 C7 118.9(7) . . ?
C8 C9 C10 119.2(7) . . ?
N2 C10 C9 123.1(7) . . ?
N2 C11 C7 122.3(6) . . ?
N2 C11 C12 118.6(5) . . ?
C7 C11 C12 119.1(6) . . ?
N1 C12 C4 122.9(6) . . ?
N1 C12 C11 118.1(6) . . ?
C4 C12 C11 118.9(6) . . ?
N3 C21 C22 122.9(7) . . ?
C23 C22 C21 119.4(8) . . ?
C22 C23 C24 119.7(8) . . ?
C23 C24 C32 118.1(7) . . ?
C23 C24 C25 122.8(8) . . ?
C32 C24 C25 119.1(8) . . ?
C26 C25 C24 121.2(8) . . ?
C25 C26 C27 120.9(7) . . ?
C31 C27 C28 116.8(8) . . ?
C31 C27 C26 120.2(7) . . ?
C28 C27 C26 122.9(7) . . ?
C29 C28 C27 120.0(8) . . ?
C28 C29 C30 120.1(8) . . ?
N4 C30 C29 122.2(8) . . ?
N4 C31 C27 122.3(6) . . ?
N4 C31 C32 118.9(6) . . ?
C27 C31 C32 118.8(6) . . ?
N3 C32 C24 121.8(6) . . ?
N3 C32 C31 118.4(6) . . ?
C24 C32 C31 119.8(6) . . ?
O1 C41 O2 120.7(7) . . ?
O1 C41 C42 120.9(7) . . ?
O2 C41 C42 118.3(8) . . ?
C43 C42 C41 113.8(8) . . ?
C43 C42 C46 113.9(8) . . ?
C41 C42 C46 113.1(7) . . ?
C44 C43 C42 115.0(9) . . ?
C43 C44 C45 112.3(9) . . ?
C47 C45 C44 113.5(9) . . ?
C47 C46 C42 113.2(7) . . ?
C45 C47 C46 115.9(8) . . ?
C45 C47 C48 116.8(8) . . ?
C46 C47 C48 111.5(8) . . ?
O3 C48 O4 120.4(7) . . ?
O3 C48 C47 121.0(8) . . ?
O4 C48 C47 118.1(8) . . ?
O3 C48 Cd1 59.1(4) . 2_645 ?
O4 C48 Cd1 61.4(4) . 2_645 ?
C47 C48 Cd1 174.7(7) . 2_645 ?
O6 C51 O5 119.1(8) . . ?
O6 C51 C52 117.8(9) . . ?
O5 C51 C52 123.0(9) . . ?
C53 C52 C54 120.1(11) . . ?
C53 C52 C51 118.1(12) . . ?
C54 C52 C51 112.9(9) . . ?
C52 C53 C55 119.6(14) . . ?
C52 C54 C56 117.5(10) . . ?
C57 C55 C53 111.1(14) . . ?
C57 C56 C58 121.7(13) . . ?
C57 C56 C54 118.2(13) . . ?
C58 C56 C54 118.7(11) . . ?
C56 C57 C55 120.9(14) . . ?
O7 C58 O8 121.3(8) . . ?
O7 C58 C56 120.2(9) . . ?
O8 C58 C56 118.5(9) . . ?
C1 N1 C12 117.8(6) . . ?
C1 N1 Cd1 125.9(5) . . ?
C12 N1 Cd1 116.3(4) . . ?
C10 N2 C11 118.2(6) . . ?
C10 N2 Cd1 125.1(5) . . ?
C11 N2 Cd1 116.6(4) . . ?
C21 N3 C32 118.1(6) . . ?
C21 N3 Cd2 125.1(5) . . ?
C32 N3 Cd2 116.6(4) . . ?
C30 N4 C31 118.6(6) . . ?
C30 N4 Cd2 124.8(5) . . ?
C31 N4 Cd2 116.4(4) . . ?
C41 O1 Cd1 100.7(5) . . ?
C41 O2 Cd2 138.0(5) . . ?
C41 O2 Cd1 86.8(5) . . ?
Cd2 O2 Cd1 109.5(2) . . ?
C48 O3 Cd1 93.8(5) . 2_645 ?
C48 O4 Cd1 91.3(5) . 2_645 ?
C51 O5 Cd2 105.0(5) . . ?
C51 O6 Cd1 138.6(6) . . ?
C58 O8 Cd2 105.3(5) . 2_755 ?
O3 Cd1 O1 82.7(2) 2_655 . ?
O3 Cd1 O6 101.6(3) 2_655 . ?
O1 Cd1 O6 108.5(2) . . ?
O3 Cd1 N2 145.3(2) 2_655 . ?
O1 Cd1 N2 129.64(19) . . ?
O6 Cd1 N2 81.2(2) . . ?
O3 Cd1 O4 54.5(2) 2_655 2_655 ?
O1 Cd1 O4 131.75(19) . 2_655 ?
O6 Cd1 O4 101.7(2) . 2_655 ?
N2 Cd1 O4 90.96(18) . 2_655 ?
O3 Cd1 N1 108.1(3) 2_655 . ?
O1 Cd1 N1 82.9(2) . . ?
O6 Cd1 N1 149.34(19) . . ?
N2 Cd1 N1 70.15(17) . . ?
O4 Cd1 N1 89.9(2) 2_655 . ?
O3 Cd1 O2 125.9(2) 2_655 . ?
O1 Cd1 O2 51.72(18) . . ?
O6 Cd1 O2 72.9(2) . . ?
N2 Cd1 O2 88.23(18) . . ?
O4 Cd1 O2 174.58(19) 2_655 . ?
N1 Cd1 O2 94.90(19) . . ?
O3 Cd1 C48 27.1(2) 2_655 2_655 ?
O1 Cd1 C48 107.7(2) . 2_655 ?
O6 Cd1 C48 102.8(3) . 2_655 ?
N2 Cd1 C48 118.3(2) . 2_655 ?
O4 Cd1 C48 27.4(2) 2_655 2_655 ?
N1 Cd1 C48 100.4(2) . 2_655 ?
O2 Cd1 C48 152.6(2) . 2_655 ?
O8 Cd2 O2 107.1(3) 2_745 . ?
O8 Cd2 O5 125.0(2) 2_745 . ?
O2 Cd2 O5 106.2(2) . . ?
O8 Cd2 N3 87.9(2) 2_745 . ?
O2 Cd2 N3 83.5(2) . . ?
O5 Cd2 N3 138.5(2) . . ?
O8 Cd2 N4 92.5(2) 2_745 . ?
O2 Cd2 N4 145.96(19) . . ?
O5 Cd2 N4 83.2(2) . . ?
N3 Cd2 N4 69.42(18) . . ?
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
C1 N1 1.321(9) . ?
C1 C2 1.407(12) . ?
C2 C3 1.341(12) . ?
C3 C4 1.406(11) . ?
C4 C12 1.414(9) . ?
C4 C5 1.427(11) . ?
C5 C6 1.316(12) . ?
C6 C7 1.451(10) . ?
C7 C8 1.396(10) . ?
C7 C11 1.404(9) . ?
C8 C9 1.370(12) . ?
C9 C10 1.404(11) . ?
C10 N2 1.317(8) . ?
C11 N2 1.358(8) . ?
C11 C12 1.447(9) . ?
C12 N1 1.348(8) . ?
C21 N3 1.331(9) . ?
C21 C22 1.394(11) . ?
C22 C23 1.361(12) . ?
C23 C24 1.392(11) . ?
C24 C32 1.411(10) . ?
C24 C25 1.436(11) . ?
C25 C26 1.341(13) . ?
C26 C27 1.425(12) . ?
C27 C31 1.409(9) . ?
C27 C28 1.420(12) . ?
C28 C29 1.329(13) . ?
C29 C30 1.403(12) . ?
C30 N4 1.326(9) . ?
C31 N4 1.356(9) . ?
C31 C32 1.434(9) . ?
C32 N3 1.363(8) . ?
C41 O1 1.225(9) . ?
C41 O2 1.271(9) . ?
C41 C42 1.481(11) . ?
C42 C43 1.474(12) . ?
C42 C46 1.516(11) . ?
C43 C44 1.463(14) . ?
C44 C45 1.510(13) . ?
C45 C47 1.446(13) . ?
C46 C47 1.456(12) . ?
C47 C48 1.522(11) . ?
C48 O3 1.238(10) . ?
C48 O4 1.247(9) . ?
C48 Cd1 2.712(7) 2_645 ?
C51 O6 1.230(9) . ?
C51 O5 1.244(9) . ?
C51 C52 1.493(12) . ?
C52 C53 1.379(18) . ?
C52 C54 1.397(14) . ?
C53 C55 1.522(19) . ?
C54 C56 1.491(16) . ?
C55 C57 1.466(18) . ?
C56 C57 1.404(18) . ?
C56 C58 1.451(15) . ?
C58 O7 1.186(10) . ?
C58 O8 1.254(9) . ?
N1 Cd1 2.393(6) . ?
N2 Cd1 2.365(5) . ?
N3 Cd2 2.400(5) . ?
N4 Cd2 2.408(5) . ?
O1 Cd1 2.339(5) . ?
O2 Cd2 2.276(5) . ?
O2 Cd1 2.605(7) . ?
O3 Cd1 2.332(6) 2_645 ?
O4 Cd1 2.381(5) 2_645 ?
O5 Cd2 2.298(6) . ?
O6 Cd1 2.355(6) . ?
O8 Cd2 2.230(6) 2_755 ?
Cd1 O3 2.332(6) 2_655 ?
Cd1 O4 2.381(5) 2_655 ?
Cd1 C48 2.712(7) 2_655 ?
Cd2 O8 2.230(6) 2_745 ?
