#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104066.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_7104066
loop_
_publ_author_name
'Wang, Ruihu'
'Hong, Maochun'
'Luo, Junhua'
'Cao, Rong'
'Weng, Jiabao'
_publ_section_title
;
 A new type of three-dimensional framework constructed from dodecanuclear
 cadmium(II) macrocycles
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   8
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1018
_journal_page_last               1019
_journal_paper_doi               10.1039/b212425d
_journal_year                    2003
_chemical_formula_sum            'C32 H21 Cd2 N3 O8'
_chemical_formula_weight         800.32
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   39.6981(4)
_cell_length_b                   39.6981(4)
_cell_length_c                   9.5923(2)
_cell_measurement_reflns_used    15398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.03
_cell_volume                     13091.6(3)
_computing_cell_refinement       'XEMP in SHELXTL (Siemens, 1994)'
_computing_data_collection       'XEMP in SHELXTL (Siemens, 1994)'
_computing_data_reduction        'XEMP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15398
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             7092
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0235P)²+132.9226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                4148
_reflns_number_total             5136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212425d.txt
_cod_data_source_block           w
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7104066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cd1 Cd 0.501291(12) 0.322317(12) 0.80985(4) 0.02974(13) Uani 1 1 d . . .
Cd2 Cd 0.445257(14) 0.200072(14) 0.76207(4) 0.03581(14) Uani 1 1 d . . .
N31 N 0.50264(17) 0.32821(15) 0.5676(5) 0.0409(13) Uani 1 1 d . . .
N41 N 0.39913(16) 0.18334(17) 0.5892(5) 0.0465(14) Uani 1 1 d . . .
O11 O 0.41837(16) 0.21542(14) 0.9435(6) 0.0648(15) Uani 1 1 d . . .
O12 O 0.44290(13) 0.26491(13) 0.7992(5) 0.0516(13) Uani 1 1 d . . .
O21 O 0.47882(12) 0.36452(12) 0.8493(5) 0.0443(11) Uani 1 1 d . . .
O22 O 0.46066(16) 0.40529(16) 0.7790(7) 0.0762(18) Uani 1 1 d . . .
O31 O 0.53523(15) 0.38662(13) 0.0957(4) 0.0526(12) Uani 1 1 d . . .
O32 O 0.50924(14) 0.32305(13) 0.0446(4) 0.0477(12) Uani 1 1 d . . .
O51 O 0.5223(3) 0.2803(2) 0.7849(6) 0.108(3) Uani 1 1 d . . .
O52 O 0.50533(13) 0.22357(13) 0.8717(5) 0.0517(12) Uani 1 1 d . . .
C11 C 0.42573(19) 0.2487(2) 0.9127(8) 0.0492(18) Uani 1 1 d . . .
C12 C 0.41495(19) 0.27113(18) 1.0127(8) 0.0478(18) Uani 1 1 d . . .
C13 C 0.4056(2) 0.29892(18) 0.9664(7) 0.0487(18) Uani 1 1 d . . .
C14 C 0.4001(3) 0.3213(2) 1.0673(9) 0.070(2) Uani 1 1 d . . .
H14A H 0.3940 0.3400 1.0389 0.084 Uiso 1 1 calc R . .
C15 C 0.4037(3) 0.3162(3) 1.2083(10) 0.083(3) Uani 1 1 d . . .
H15A H 0.4005 0.3317 1.2735 0.100 Uiso 1 1 calc R . .
C16 C 0.4120(3) 0.2880(3) 1.2518(8) 0.074(3) Uani 1 1 d . . .
H16A H 0.4141 0.2843 1.3464 0.088 Uiso 1 1 calc R . .
C17 C 0.4171(2) 0.2651(2) 1.1546(8) 0.063(2) Uani 1 1 d . . .
H17A H 0.4220 0.2457 1.1843 0.076 Uiso 1 1 calc R . .
C21 C 0.45390(19) 0.37197(19) 0.7947(7) 0.0425(16) Uani 1 1 d . . .
C22 C 0.41640(19) 0.3386(2) 0.7460(7) 0.0450(16) Uani 1 1 d . . .
C23 C 0.39631(19) 0.3037(2) 0.8204(8) 0.0494(18) Uani 1 1 d . . .
C24 C 0.3629(2) 0.2727(2) 0.7598(11) 0.071(3) Uani 1 1 d . . .
H24A H 0.3499 0.2490 0.8059 0.086 Uiso 1 1 calc R . .
C25 C 0.3492(3) 0.2771(4) 0.6330(13) 0.096(4) Uani 1 1 d . . .
H25A H 0.3269 0.2565 0.5943 0.116 Uiso 1 1 calc R . .
C26 C 0.3682(3) 0.3118(4) 0.5646(10) 0.096(4) Uani 1 1 d . . .
H26A H 0.3587 0.3147 0.4796 0.116 Uiso 1 1 calc R . .
C27 C 0.4013(2) 0.3425(3) 0.6200(9) 0.071(2) Uani 1 1 d . . .
H27A H 0.4138 0.3660 0.5726 0.085 Uiso 1 1 calc R . .
C31 C 0.5206(2) 0.35147(19) 0.1264(6) 0.0408(15) Uani 1 1 d . . .
C32 C 0.5152(2) 0.34239(19) 0.2822(6) 0.0426(16) Uani 1 1 d . . .
C33 C 0.5184(2) 0.3709(2) 0.3727(7) 0.055(2) Uani 1 1 d . . .
H33A H 0.5251 0.3955 0.3394 0.066 Uiso 1 1 calc R . .
C34 C 0.5116(2) 0.3626(2) 0.5127(7) 0.056(2) Uani 1 1 d . . .
H34A H 0.5134 0.3820 0.5720 0.067 Uiso 1 1 calc R . .
C35 C 0.5000(2) 0.30092(19) 0.4807(6) 0.0461(17) Uani 1 1 d . . .
H35A H 0.4942 0.2769 0.5169 0.055 Uiso 1 1 calc R . .
C36 C 0.5057(2) 0.3069(2) 0.3376(6) 0.0472(18) Uani 1 1 d . . .
H36A H 0.5030 0.2870 0.2798 0.057 Uiso 1 1 calc R . .
C41 C 0.3793(2) 0.2020(3) 0.5717(8) 0.070(3) Uani 1 1 d . . .
H41A H 0.3813 0.2193 0.6410 0.084 Uiso 1 1 calc R . .
C42 C 0.3565(2) 0.1976(3) 0.4600(9) 0.073(3) Uani 1 1 d . . .
H42A H 0.3427 0.2108 0.4562 0.087 Uiso 1 1 calc R . .
C43 C 0.3540(2) 0.1735(2) 0.3522(8) 0.056(2) Uani 1 1 d . . .
C44 C 0.3309(2) 0.1718(2) 0.2248(8) 0.062(2) Uani 1 1 d . . .
H44A H 0.3119 0.1788 0.2345 0.074 Uiso 1 1 calc R . .
C45 C 0.3737(2) 0.1532(2) 0.3703(8) 0.062(2) Uani 1 1 d . . .
H45A H 0.3722 0.1359 0.3021 0.074 Uiso 1 1 calc R . .
C46 C 0.3956(2) 0.1587(2) 0.4896(7) 0.0521(18) Uani 1 1 d . . .
H46A H 0.4082 0.1445 0.5000 0.063 Uiso 1 1 calc R . .
C51 C 0.5287(2) 0.2592(2) 0.8614(7) 0.0463(17) Uani 1 1 d . . .
C52A C 0.56027(15) 0.28429(19) 0.9536(6) 0.048(4) Uani 0.50 1 d PG . .
C53A C 0.5906(2) 0.32061(18) 0.9150(7) 0.041(3) Uani 0.50 1 d PG . .
C54A C 0.6180(2) 0.34427(14) 1.0133(9) 0.055(4) Uani 0.50 1 d PG . .
N51A N 0.6150(2) 0.3316(2) 1.1502(7) 0.104(6) Uani 0.50 1 d PG . .
C55A C 0.5846(2) 0.2953(2) 1.1888(5) 0.133(12) Uani 0.50 1 d PG . .
C56 C 0.55727(15) 0.27162(19) 1.0905(7) 0.016(2) Uiso 0.50 1 d PG . .
C52B C 0.56523(15) 0.26607(16) 0.9504(6) 0.054(4) Uani 0.50 1 d PG . .
C53B C 0.5972(2) 0.26341(19) 0.9064(7) 0.049(4) Uani 0.50 1 d PG . .
C54B C 0.6253(2) 0.2676(2) 1.0021(10) 0.068(5) Uani 0.50 1 d PG . .
N51B N 0.6215(2) 0.2745(3) 1.1417(9) 0.141(8) Uiso 0.50 1 d PG . .
C55B C 0.5896(2) 0.2772(2) 1.1856(5) 0.096(7) Uiso 0.50 1 d PG . .
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
O51 Cd1 O32 90.84(19) . 1_556 ?
O51 Cd1 O21 176.57(19) . . ?
O32 Cd1 O21 85.95(17) 1_556 . ?
O51 Cd1 O12 79.8(3) . . ?
O32 Cd1 O12 96.96(17) 1_556 . ?
O21 Cd1 O12 99.43(16) . . ?
O51 Cd1 N31 88.2(2) . . ?
O32 Cd1 N31 171.75(19) 1_556 . ?
O21 Cd1 N31 95.10(17) . . ?
O12 Cd1 N31 90.94(18) . . ?
O51 Cd1 O52 106.2(3) . 17_556 ?
O32 Cd1 O52 89.76(17) 1_556 17_556 ?
O21 Cd1 O52 75.03(15) . 17_556 ?
O12 Cd1 O52 171.02(18) . 17_556 ?
N31 Cd1 O52 82.63(18) . 17_556 ?
O11 Cd2 O21 108.93(18) . 18_546 ?
O11 Cd2 N41 102.4(2) . . ?
O21 Cd2 N41 107.32(19) 18_546 . ?
O11 Cd2 O31 165.05(18) . 18_545 ?
O21 Cd2 O31 83.66(17) 18_546 18_545 ?
N41 Cd2 O31 80.60(18) . 18_545 ?
O11 Cd2 O52 94.05(19) . . ?
O21 Cd2 O52 75.82(15) 18_546 . ?
N41 Cd2 O52 160.84(19) . . ?
O31 Cd2 O52 80.99(17) 18_545 . ?
O11 Cd2 O12 52.25(16) . . ?
O21 Cd2 O12 158.79(16) 18_546 . ?
N41 Cd2 O12 88.16(18) . . ?
O31 Cd2 O12 113.77(16) 18_545 . ?
O52 Cd2 O12 94.39(15) . . ?
C35 N31 C34 117.3(5) . . ?
C35 N31 Cd1 123.6(4) . . ?
C34 N31 Cd1 118.5(4) . . ?
C46 N41 C41 116.4(6) . . ?
C46 N41 Cd2 120.5(5) . . ?
C41 N41 Cd2 122.3(5) . . ?
C11 O11 Cd2 102.2(4) . . ?
C11 O12 Cd1 118.8(4) . . ?
C11 O12 Cd2 84.0(4) . . ?
Cd1 O12 Cd2 117.47(19) . . ?
C21 O21 Cd2 109.1(4) . 17_556 ?
C21 O21 Cd1 137.0(4) . . ?
Cd2 O21 Cd1 103.86(17) 17_556 . ?
C31 O31 Cd2 135.8(4) . 17 ?
C31 O32 Cd1 127.9(4) . 1_554 ?
C51 O51 Cd1 136.8(5) . . ?
C51 O52 Cd2 116.7(4) . . ?
C51 O52 Cd1 133.3(4) . 18_546 ?
Cd2 O52 Cd1 99.96(16) . 18_546 ?
O11 C11 O12 121.5(6) . . ?
O11 C11 C12 119.5(6) . . ?
O12 C11 C12 119.0(6) . . ?
C17 C12 C13 120.5(6) . . ?
C17 C12 C11 117.5(7) . . ?
C13 C12 C11 121.9(7) . . ?
C14 C13 C12 117.7(7) . . ?
C14 C13 C23 116.4(7) . . ?
C12 C13 C23 125.5(6) . . ?
C15 C14 C13 121.6(8) . . ?
C16 C15 C14 119.7(8) . . ?
C15 C16 C17 120.1(8) . . ?
C16 C17 C12 120.2(8) . . ?
O22 C21 O21 121.7(6) . . ?
O22 C21 C22 120.3(7) . . ?
O21 C21 C22 118.0(6) . . ?
C27 C22 C23 119.2(7) . . ?
C27 C22 C21 118.0(7) . . ?
C23 C22 C21 122.7(6) . . ?
C22 C23 C24 118.4(8) . . ?
C22 C23 C13 123.6(6) . . ?
C24 C23 C13 117.6(7) . . ?
C25 C24 C23 120.9(9) . . ?
C26 C25 C24 119.8(9) . . ?
C25 C26 C27 120.7(10) . . ?
C26 C27 C22 120.8(10) . . ?
O31 C31 O32 127.8(6) . . ?
O31 C31 C32 115.2(6) . . ?
O32 C31 C32 116.9(6) . . ?
C36 C32 C33 117.7(6) . . ?
C36 C32 C31 123.8(6) . . ?
C33 C32 C31 118.5(6) . . ?
C34 C33 C32 119.3(6) . . ?
N31 C34 C33 123.4(6) . . ?
N31 C35 C36 122.6(6) . . ?
C32 C36 C35 119.8(6) . . ?
N41 C41 C42 124.7(8) . . ?
C41 C42 C43 119.6(8) . . ?
C42 C43 C45 116.4(7) . . ?
C42 C43 C44 118.1(7) . . ?
C45 C43 C44 125.5(8) . . ?
C44 C44 C43 123.9(11) 13 . ?
C43 C45 C46 120.3(7) . . ?
N41 C46 C45 122.5(7) . . ?
O51 C51 O52 121.9(7) . . ?
O51 C51 C52A 107.4(7) . . ?
O52 C51 C52A 128.8(6) . . ?
O51 C51 C52B 133.4(7) . . ?
O52 C51 C52B 104.4(6) . . ?
C52A C51 C52B 31.75(17) . . ?
C52B C52A C53A 115.4 . . ?
C52B C52A C56 74.8 . . ?
C53A C52A C56 120.0 . . ?
C52B C52A C51 83.2(5) . . ?
C53A C52A C51 123.6(5) . . ?
C56 C52A C51 116.1(5) . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A C53B 120.1(4) . 17_556 ?
C54A C53A C53B 119.5(4) . 17_556 ?
C52A C53A C52B 23.4 . . ?
C54A C53A C52B 115.9 . . ?
C53B C53A C52B 116.1(5) 17_556 . ?
C54B C54A N51A 110.8(2) 3_665 . ?
C54B C54A C53A 129.0(3) 3_665 . ?
N51A C54A C53A 120.0 . . ?
C54B C54A N51B 48.7(5) 3_665 3_665 ?
N51A C54A N51B 62.1(3) . 3_665 ?
C53A C54A N51B 175.4(5) . 3_665 ?
C54A N51A C55A 120.0 . . ?
C54A N51A N51B 72.07(15) . 3_665 ?
C55A N51A N51B 167.21(8) . 3_665 ?
C54A N51A C55B 118.7 . . ?
C55A N51A C55B 23.3 . . ?
N51B N51A C55B 157.0(6) 3_665 . ?
C55B C55A N51A 115.3 . . ?
C55B C55A C56 80.5 . . ?
N51A C55A C56 120.0 . . ?
C55A C56 C52A 120.0 . . ?
C55A C56 C52B 125.9 . . ?
C52A C56 C52B 34.7 . . ?
C55A C56 C55B 33.3 . . ?
C52A C56 C55B 127.6 . . ?
C52B C56 C55B 111.0 . . ?
C52A C52B C53B 133.8 . . ?
C52A C52B C56 70.5 . . ?
C53B C52B C56 125.5 . . ?
C52A C52B C51 65.1(4) . . ?
C53B C52B C51 128.0(5) . . ?
C56 C52B C51 106.3(5) . . ?
C52A C52B C53A 41.2 . . ?
C53B C52B C53A 92.7 . . ?
C56 C52B C53A 91.4 . . ?
C51 C52B C53A 91.0(4) . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B C53A 118.2(4) . 18_546 ?
C52B C53B C53A 121.8(4) . 18_546 ?
C54A C54B C53B 144.15(11) 2_655 . ?
C54A C54B N51B 94.38(11) 2_655 . ?
C53B C54B N51B 120.0 . . ?
C54B N51B C55B 120.0 . . ?
C54B N51B N51A 82.72(11) . 2_655 ?
C55B N51B N51A 155.2(3) . 2_655 ?
C54B N51B C54A 36.9(4) . 2_655 ?
C55B N51B C54A 155.7(3) . 2_655 ?
N51A N51B C54A 45.8(3) 2_655 2_655 ?
C55A C55B N51B 133.9 . . ?
C55A C55B C56 66.2 . . ?
N51B C55B C56 123.4 . . ?
C55A C55B N51A 41.4 . . ?
N51B C55B N51A 92.6 . . ?
C56 C55B N51A 89.4 . . ?
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
Cd1 O51 2.219(5) . ?
Cd1 O32 2.272(4) 1_556 ?
Cd1 O21 2.289(4) . ?
Cd1 O12 2.301(4) . ?
Cd1 N31 2.333(5) . ?
Cd1 O52 2.363(4) 17_556 ?
Cd2 O11 2.278(5) . ?
Cd2 O21 2.278(4) 18_546 ?
Cd2 N41 2.308(5) . ?
Cd2 O31 2.320(4) 18_545 ?
Cd2 O52 2.332(5) . ?
Cd2 O12 2.646(5) . ?
N31 C35 1.329(8) . ?
N31 C34 1.335(8) . ?
N41 C46 1.324(8) . ?
N41 C41 1.333(9) . ?
O11 C11 1.239(8) . ?
O12 C11 1.274(8) . ?
O21 C21 1.278(8) . ?
O21 Cd2 2.278(4) 17_556 ?
O22 C21 1.220(8) . ?
O31 C31 1.249(7) . ?
O31 Cd2 2.320(4) 17 ?
O32 C31 1.258(7) . ?
O32 Cd1 2.272(4) 1_554 ?
O51 C51 1.232(8) . ?
O52 C51 1.250(8) . ?
O52 Cd1 2.363(4) 18_546 ?
C11 C12 1.508(9) . ?
C12 C17 1.392(11) . ?
C12 C13 1.401(10) . ?
C13 C14 1.400(10) . ?
C13 C23 1.484(10) . ?
C14 C15 1.385(12) . ?
C15 C16 1.379(12) . ?
C16 C17 1.386(11) . ?
C21 C22 1.488(9) . ?
C22 C27 1.389(10) . ?
C22 C23 1.401(10) . ?
C23 C24 1.406(10) . ?
C24 C25 1.379(14) . ?
C25 C26 1.361(15) . ?
C26 C27 1.375(13) . ?
C31 C32 1.528(8) . ?
C32 C36 1.369(9) . ?
C32 C33 1.381(9) . ?
C33 C34 1.377(9) . ?
C35 C36 1.393(8) . ?
C41 C42 1.356(10) . ?
C42 C43 1.379(11) . ?
C43 C45 1.383(11) . ?
C43 C44 1.508(10) . ?
C44 C44 1.234(15) 13 ?
C45 C46 1.387(10) . ?
C51 C52A 1.447(8) . ?
C51 C52B 1.585(9) . ?
C52A C52B 0.8397 . ?
C52A C53A 1.3900 . ?
C52A C56 1.3900 . ?
C53A C54A 1.3900 . ?
C53A C53B 1.544(14) 17_556 ?
C53A C52B 1.9070 . ?
C54A C54B 1.111(14) 3_665 ?
C54A N51A 1.3900 . ?
C54A N51B 1.844(13) 3_665 ?
N51A C55A 1.3900 . ?
N51A N51B 1.713(16) 3_665 ?
N51A C55B 1.9019 . ?
C55A C55B 0.8334 . ?
C55A C56 1.3900 . ?
C56 C52B 1.4229 . ?
C56 C55B 1.4978 . ?
C52B C53B 1.3898 . ?
C53B C54B 1.3897 . ?
C53B C53A 1.544(15) 18_546 ?
C54B C54A 1.111(16) 2_655 ?
C54B N51B 1.3899 . ?
N51B C55B 1.3900 . ?
N51B N51A 1.713(19) 2_655 ?
N51B C54A 1.844(11) 2_655 ?
