#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202885.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_7202885
loop_
_publ_author_name
'Cao, Xin-Yi'
'Zhang, Jian'
'Li, Zhao-Ji'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 Scorpion-shaped carboxylate ligand tailored molecular square, bilayer,
 self-threading and (3,6)-connected nets
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              806
_journal_paper_doi               10.1039/b704294a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C60 H54 Cd3 N8 O20'
_chemical_formula_weight         1544.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.241(2)
_cell_angle_beta                 101.498(2)
_cell_angle_gamma                92.684(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3945(7)
_cell_length_b                   10.2207(9)
_cell_length_c                   18.3523(17)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.17
_cell_volume                     1487.9(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7797
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6411
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+48.4902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                3913
_reflns_number_total             5210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704294a.txt
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7202885
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1467
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.38363(13) 0.36256(10) 0.10956(6) 0.0305(3) Uani 1 1 d . . .
Cd2 Cd 0.5000 1.0000 0.5000 0.0437(5) Uani 1 2 d S . .
O1 O 0.5333(14) 0.5552(9) 0.1997(6) 0.050(3) Uani 1 1 d . . .
O1W O 0.5898(13) 0.3338(9) 0.0398(6) 0.046(3) Uani 1 1 d . . .
H1 H 0.5813 0.3538 -0.0010 0.055 Uiso 1 1 d R . .
H1# H 0.6205 0.2801 0.0471 0.055 Uiso 1 1 d R . .
O2 O 0.3941(13) 0.5961(9) 0.0937(6) 0.041(3) Uani 1 1 d . . .
O2W O 0.5302(16) 0.7785(12) 0.5087(8) 0.074(4) Uani 1 1 d . . .
H3 H 0.4813 0.7045 0.4845 0.088 Uiso 1 1 d R . .
H4 H 0.6050 0.7889 0.4873 0.088 Uiso 1 1 d R . .
O3 O 0.3500(13) 1.0915(9) 0.0953(6) 0.043(3) Uani 1 1 d . . .
O4 O 0.5403(12) 1.2433(9) 0.1803(6) 0.037(2) Uani 1 1 d . . .
O5 O 0.8838(13) 0.9999(10) 0.3400(6) 0.046(3) Uani 1 1 d . . .
O6 O 0.7219(14) 0.9924(12) 0.4523(7) 0.058(3) Uani 1 1 d . . .
O7 O 0.7963(17) 0.7889(15) 0.4547(10) 0.087(5) Uani 1 1 d . . .
N1 N -0.291(2) 0.3977(17) 0.4696(9) 0.068(4) Uani 1 1 d . . .
N2 N 0.1976(14) 0.3700(12) 0.1922(6) 0.037(3) Uani 1 1 d . . .
N3 N -0.3456(15) 0.0770(14) -0.3704(7) 0.047(3) Uani 1 1 d . . .
N4 N 0.1824(15) 0.3004(12) -0.0011(7) 0.040(3) Uani 1 1 d . . .
C1 C -0.328(3) 0.4530(18) 0.4111(11) 0.067(5) Uani 1 1 d . . .
H1B H -0.4248 0.4943 0.4068 0.081 Uiso 1 1 calc R . .
C2 C -0.239(2) 0.4555(16) 0.3562(10) 0.052(4) Uani 1 1 d . . .
H2A H -0.2740 0.4977 0.3172 0.063 Uiso 1 1 calc R . .
C3 C -0.052(2) 0.3343(16) 0.4224(10) 0.053(4) Uani 1 1 d . . .
H3B H 0.0456 0.2943 0.4293 0.063 Uiso 1 1 calc R . .
C4 C -0.150(3) 0.336(2) 0.4718(12) 0.075(6) Uani 1 1 d . . .
H4A H -0.1206 0.2915 0.5103 0.089 Uiso 1 1 calc R . .
C5 C -0.093(2) 0.3919(14) 0.3610(9) 0.045(4) Uani 1 1 d . . .
C6 C 0.007(2) 0.3864(15) 0.3025(9) 0.046(4) Uani 1 1 d . . .
C7 C 0.176(2) 0.3915(17) 0.3222(10) 0.053(4) Uani 1 1 d . . .
H7A H 0.2286 0.4022 0.3732 0.063 Uiso 1 1 calc R . .
C8 C 0.264(2) 0.3807(18) 0.2660(10) 0.058(5) Uani 1 1 d . . .
H8A H 0.3770 0.3809 0.2802 0.069 Uiso 1 1 calc R . .
C9 C -0.066(2) 0.3697(16) 0.2259(10) 0.050(4) Uani 1 1 d . . .
H9A H -0.1789 0.3640 0.2097 0.059 Uiso 1 1 calc R . .
C10 C 0.035(2) 0.3616(15) 0.1735(9) 0.048(4) Uani 1 1 d . . .
H10A H -0.0144 0.3494 0.1219 0.058 Uiso 1 1 calc R . .
C11 C -0.300(2) 0.2064(17) -0.3372(8) 0.049(4) Uani 1 1 d . . .
H11A H -0.3377 0.2690 -0.3642 0.059 Uiso 1 1 calc R . .
C12 C -0.2020(19) 0.2547(15) -0.2654(9) 0.044(4) Uani 1 1 d . . .
H12A H -0.1752 0.3475 -0.2446 0.053 Uiso 1 1 calc R . .
C13 C -0.291(2) -0.0072(17) -0.3306(10) 0.053(4) Uani 1 1 d . . .
H13A H -0.3245 -0.0990 -0.3525 0.063 Uiso 1 1 calc R . .
C14 C -0.1882(19) 0.0277(15) -0.2594(8) 0.044(4) Uani 1 1 d . . .
H14A H -0.1502 -0.0387 -0.2356 0.053 Uiso 1 1 calc R . .
C15 C -0.1421(18) 0.1634(16) -0.2237(8) 0.040(4) Uani 1 1 d . . .
C16 C -0.0294(17) 0.2094(13) -0.1464(8) 0.031(3) Uani 1 1 d . . .
C17 C -0.0299(18) 0.1441(14) -0.0903(8) 0.039(4) Uani 1 1 d . . .
H17A H -0.1021 0.0670 -0.0998 0.047 Uiso 1 1 calc R . .
C18 C 0.077(2) 0.1915(15) -0.0185(9) 0.048(4) Uani 1 1 d . . .
H18A H 0.0736 0.1445 0.0187 0.058 Uiso 1 1 calc R . .
C19 C 0.079(2) 0.3248(16) -0.1275(9) 0.051(4) Uani 1 1 d . . .
H19A H 0.0827 0.3734 -0.1639 0.061 Uiso 1 1 calc R . .
C20 C 0.182(2) 0.3693(15) -0.0556(9) 0.047(4) Uani 1 1 d . . .
H20A H 0.2521 0.4481 -0.0442 0.056 Uiso 1 1 calc R . .
C21 C 0.5569(18) 0.7849(11) 0.1895(8) 0.032(3) Uani 1 1 d . . .
C22 C 0.4906(16) 0.8775(11) 0.1535(8) 0.028(3) Uani 1 1 d . . .
H22A H 0.4053 0.8509 0.1103 0.034 Uiso 1 1 calc R . .
C23 C 0.5537(16) 1.0138(13) 0.1830(8) 0.030(3) Uani 1 1 d . . .
C24 C 0.6831(17) 1.0482(13) 0.2459(7) 0.032(3) Uani 1 1 d . . .
H24A H 0.7264 1.1384 0.2653 0.038 Uiso 1 1 calc R . .
C25 C 0.7497(17) 0.9532(14) 0.2806(7) 0.034(3) Uani 1 1 d . . .
C26 C 0.6841(17) 0.8214(13) 0.2537(8) 0.035(3) Uani 1 1 d . . .
H26A H 0.7246 0.7566 0.2783 0.042 Uiso 1 1 calc R . .
C27 C 0.4892(16) 0.6360(14) 0.1585(8) 0.035(3) Uani 1 1 d . . .
C28 C 0.4753(19) 1.1246(13) 0.1497(9) 0.038(4) Uani 1 1 d . . .
C29 C 0.9284(18) 0.9140(16) 0.3894(9) 0.042(4) Uani 1 1 d . . .
H29A H 1.0319 0.9515 0.4244 0.050 Uiso 1 1 calc R . .
H29B H 0.9436 0.8255 0.3585 0.050 Uiso 1 1 calc R . .
C30 C 0.7982(19) 0.8962(17) 0.4373(8) 0.044(4) Uani 1 1 d . . .
O3W O 0.7404(16) 0.0951(12) 0.0414(7) 0.067(4) 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
_geom_angle_publ_flag
O4 Cd1 N4 133.3(4) 1_545 . ?
O4 Cd1 O1W 82.6(4) 1_545 . ?
N4 Cd1 O1W 92.0(4) . . ?
O4 Cd1 O1 85.1(3) 1_545 . ?
N4 Cd1 O1 141.6(4) . . ?
O1W Cd1 O1 91.8(4) . . ?
O4 Cd1 N2 88.2(4) 1_545 . ?
N4 Cd1 N2 94.0(4) . . ?
O1W Cd1 N2 170.8(4) . . ?
O1 Cd1 N2 87.9(4) . . ?
O4 Cd1 O2 137.0(3) 1_545 . ?
N4 Cd1 O2 88.0(4) . . ?
O1W Cd1 O2 85.2(3) . . ?
O1 Cd1 O2 54.3(3) . . ?
N2 Cd1 O2 102.0(4) . . ?
O4 Cd1 O3 52.3(3) 1_545 1_545 ?
N4 Cd1 O3 81.6(4) . 1_545 ?
O1W Cd1 O3 89.9(3) . 1_545 ?
O1 Cd1 O3 136.6(3) . 1_545 ?
N2 Cd1 O3 84.0(4) . 1_545 ?
O2 Cd1 O3 168.3(3) . 1_545 ?
O4 Cd1 C27 111.4(4) 1_545 . ?
N4 Cd1 C27 114.7(4) . . ?
O1W Cd1 C27 88.2(4) . . ?
O1 Cd1 C27 27.3(4) . . ?
N2 Cd1 C27 95.7(4) . . ?
O2 Cd1 C27 27.0(4) . . ?
O3 Cd1 C27 163.6(4) 1_545 . ?
O4 Cd1 C28 25.9(4) 1_545 1_545 ?
N4 Cd1 C28 107.7(4) . 1_545 ?
O1W Cd1 C28 85.3(4) . 1_545 ?
O1 Cd1 C28 110.7(4) . 1_545 ?
N2 Cd1 C28 86.2(4) . 1_545 ?
O2 Cd1 C28 161.9(4) . 1_545 ?
O3 Cd1 C28 26.4(4) 1_545 1_545 ?
C27 Cd1 C28 137.2(4) . 1_545 ?
O6 Cd2 O6 180.000(2) . 2_676 ?
O6 Cd2 O2W 92.3(5) . 2_676 ?
O6 Cd2 O2W 87.7(5) 2_676 2_676 ?
O6 Cd2 O2W 87.7(5) . . ?
O6 Cd2 O2W 92.3(5) 2_676 . ?
O2W Cd2 O2W 180.000(3) 2_676 . ?
O6 Cd2 N3 87.5(4) . 2_565 ?
O6 Cd2 N3 92.5(4) 2_676 2_565 ?
O2W Cd2 N3 88.1(5) 2_676 2_565 ?
O2W Cd2 N3 91.9(5) . 2_565 ?
O6 Cd2 N3 92.5(4) . 1_666 ?
O6 Cd2 N3 87.5(4) 2_676 1_666 ?
O2W Cd2 N3 91.9(5) 2_676 1_666 ?
O2W Cd2 N3 88.1(5) . 1_666 ?
N3 Cd2 N3 180.000(3) 2_565 1_666 ?
O6 Cd2 H4 67.5 . . ?
O6 Cd2 H4 112.5 2_676 . ?
O2W Cd2 H4 159.8 2_676 . ?
O2W Cd2 H4 20.2 . . ?
N3 Cd2 H4 89.4 2_565 . ?
N3 Cd2 H4 90.6 1_666 . ?
C27 O1 Cd1 94.5(8) . . ?
Cd1 O1W H1 122.0 . . ?
Cd1 O1W H1# 103.0 . . ?
H1 O1W H1# 124.9 . . ?
C27 O2 Cd1 89.3(8) . . ?
Cd2 O2W H3 133.8 . . ?
Cd2 O2W H4 80.9 . . ?
H3 O2W H4 105.3 . . ?
C28 O3 Cd1 80.9(7) . 1_565 ?
C28 O4 Cd1 101.9(9) . 1_565 ?
C25 O5 C29 116.6(11) . . ?
C30 O6 Cd2 126.9(12) . . ?
C1 N1 C4 114.0(17) . . ?
C10 N2 C8 116.2(14) . . ?
C10 N2 Cd1 127.9(10) . . ?
C8 N2 Cd1 115.8(10) . . ?
C13 N3 C11 116.0(13) . . ?
C13 N3 Cd2 121.9(11) . 1_444 ?
C11 N3 Cd2 121.9(11) . 1_444 ?
C18 N4 C20 117.5(13) . . ?
C18 N4 Cd1 123.2(10) . . ?
C20 N4 Cd1 118.8(9) . . ?
N1 C1 C2 127(2) . . ?
N1 C1 H1B 116.7 . . ?
C2 C1 H1B 116.7 . . ?
C1 C2 C5 117.8(17) . . ?
C1 C2 H2A 121.1 . . ?
C5 C2 H2A 121.1 . . ?
C4 C3 C5 120.7(18) . . ?
C4 C3 H3B 119.7 . . ?
C5 C3 H3B 119.7 . . ?
C3 C4 N1 124.6(19) . . ?
C3 C4 H4A 117.7 . . ?
N1 C4 H4A 117.7 . . ?
C3 C5 C2 116.3(16) . . ?
C3 C5 C6 122.8(16) . . ?
C2 C5 C6 121.0(15) . . ?
C9 C6 C7 117.8(16) . . ?
C9 C6 C5 121.0(15) . . ?
C7 C6 C5 121.1(15) . . ?
C8 C7 C6 119.7(16) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
N2 C8 C7 123.6(16) . . ?
N2 C8 H8A 118.2 . . ?
C7 C8 H8A 118.2 . . ?
C6 C9 C10 118.1(16) . . ?
C6 C9 H9A 121.0 . . ?
C10 C9 H9A 121.0 . . ?
N2 C10 C9 124.5(15) . . ?
N2 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
N3 C11 C12 124.1(15) . . ?
N3 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C11 C12 C15 119.5(15) . . ?
C11 C12 H12A 120.3 . . ?
C15 C12 H12A 120.3 . . ?
N3 C13 C14 125.6(15) . . ?
N3 C13 H13A 117.2 . . ?
C14 C13 H13A 117.2 . . ?
C13 C14 C15 118.7(15) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C14 C15 C12 116.1(13) . . ?
C14 C15 C16 121.9(13) . . ?
C12 C15 C16 122.0(13) . . ?
C17 C16 C19 116.3(13) . . ?
C17 C16 C15 122.7(12) . . ?
C19 C16 C15 121.0(13) . . ?
C16 C17 C18 120.7(13) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
N4 C18 C17 122.7(14) . . ?
N4 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
C20 C19 C16 121.3(15) . . ?
C20 C19 H19A 119.4 . . ?
C16 C19 H19A 119.4 . . ?
N4 C20 C19 121.4(14) . . ?
N4 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C22 C21 C26 122.0(11) . . ?
C22 C21 C27 119.3(12) . . ?
C26 C21 C27 118.6(12) . . ?
C21 C22 C23 118.6(12) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
C22 C23 C24 118.7(12) . . ?
C22 C23 C28 121.2(12) . . ?
C24 C23 C28 120.0(12) . . ?
C25 C24 C23 121.8(12) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 119.4(13) . . ?
C24 C25 O5 115.8(12) . . ?
C26 C25 O5 124.7(13) . . ?
C25 C26 C21 119.4(12) . . ?
C25 C26 H26A 120.3 . . ?
C21 C26 H26A 120.3 . . ?
O2 C27 O1 121.8(12) . . ?
O2 C27 C21 120.0(13) . . ?
O1 C27 C21 118.2(12) . . ?
O2 C27 Cd1 63.7(7) . . ?
O1 C27 Cd1 58.1(7) . . ?
C21 C27 Cd1 176.2(10) . . ?
O4 C28 O3 124.9(13) . . ?
O4 C28 C23 116.2(14) . . ?
O3 C28 C23 118.8(12) . . ?
O4 C28 Cd1 52.3(7) . 1_565 ?
O3 C28 Cd1 72.7(7) . 1_565 ?
C23 C28 Cd1 168.5(11) . 1_565 ?
O5 C29 C30 113.0(12) . . ?
O5 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
O5 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
O6 C30 O7 131.7(18) . . ?
O6 C30 C29 114.5(14) . . ?
O7 C30 C29 113.7(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
Cd1 O4 2.269(9) 1_545 ?
Cd1 N4 2.298(12) . ?
Cd1 O1W 2.338(10) . ?
Cd1 O1 2.352(10) . ?
Cd1 N2 2.376(12) . ?
Cd1 O2 2.474(9) . ?
Cd1 O3 2.714(9) 1_545 ?
Cd1 C27 2.760(14) . ?
Cd1 C28 2.807(13) 1_545 ?
Cd2 O6 2.207(11) . ?
Cd2 O6 2.207(11) 2_676 ?
Cd2 O2W 2.330(12) 2_676 ?
Cd2 O2W 2.330(12) . ?
Cd2 N3 2.389(12) 2_565 ?
Cd2 N3 2.389(12) 1_666 ?
Cd2 H4 2.3449 . ?
O1 C27 1.271(17) . ?
O1W H1 0.8153 . ?
O1W H1# 0.6488 . ?
O2 C27 1.253(16) . ?
O2W H3 0.8190 . ?
O2W H4 0.8203 . ?
O3 C28 1.264(18) . ?
O3 Cd1 2.714(9) 1_565 ?
O4 C28 1.252(16) . ?
O4 Cd1 2.269(9) 1_565 ?
O5 C25 1.375(16) . ?
O5 C29 1.421(17) . ?
O6 C30 1.203(18) . ?
O7 C30 1.215(19) . ?
N1 C1 1.32(2) . ?
N1 C4 1.36(3) . ?
N2 C10 1.332(19) . ?
N2 C8 1.33(2) . ?
N3 C13 1.30(2) . ?
N3 C11 1.32(2) . ?
N3 Cd2 2.389(12) 1_444 ?
N4 C18 1.321(18) . ?
N4 C20 1.355(18) . ?
C1 C2 1.37(2) . ?
C1 H1B 0.9300 . ?
C2 C5 1.41(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.34(2) . ?
C3 C5 1.39(2) . ?
C3 H3B 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.48(2) . ?
C6 C9 1.38(2) . ?
C6 C7 1.39(2) . ?
C7 C8 1.37(2) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.37(2) . ?
C11 H11A 0.9300 . ?
C12 C15 1.40(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.37(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.38(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.490(19) . ?
C16 C17 1.359(18) . ?
C16 C19 1.38(2) . ?
C17 C18 1.40(2) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.38(2) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.361(18) . ?
C21 C26 1.383(19) . ?
C21 C27 1.525(17) . ?
C22 C23 1.400(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(18) . ?
C23 C28 1.529(18) . ?
C24 C25 1.369(19) . ?
C24 H24A 0.9300 . ?
C25 C26 1.362(18) . ?
C26 H26A 0.9300 . ?
C28 Cd1 2.807(14) 1_565 ?
C29 C30 1.56(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
