#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209921.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_7209921
loop_
_publ_author_name
'Liu, Yuecheng'
'Zhang, Huabin'
'Tian, Chongbin'
'Lin, Ping'
'Du, Shaowu'
_publ_section_title
;
 Interweaving of two enantiomorphic 3D Cd(ii)/K(i) coordination polymers
 with homochiral unequal triple concentric helical chains
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5201
_journal_paper_doi               10.1039/c3ce40397a
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C63 H72 Cd3 K3 N3 O30'
_chemical_formula_weight         1805.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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            6
_cell_length_a                   20.609(3)
_cell_length_b                   20.609(3)
_cell_length_c                   28.314(4)
_cell_measurement_reflns_used    35084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.28
_cell_volume                     10415(3)
_computing_cell_refinement       'Siemens SMART'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       'ω 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90167
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .07
_refine_diff_density_max         2.286
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         15851
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_gt           0.0704
_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)+(0.0541P)²+52.8281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                15379
_reflns_number_total             15851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40397a.txt
_cod_data_source_block           complex_1L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        10414(2)
_cod_original_sg_symbol_H-M      P6(1)
_cod_database_code               7209921
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0722
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
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 -0.66700(3) 0.44366(3) 1.17511(2) 0.03280(13) Uani 1 1 d .
Cd2 Cd -0.23198(4) 0.76915(4) 1.001722(16) 0.03844(17) Uani 1 1 d .
Cd3 Cd -0.33411(3) 1.09013(3) 1.17523(2) 0.03389(13) Uani 1 1 d .
K1 K -0.75283(12) 0.39516(12) 1.04783(8) 0.0519(5) Uani 1 1 d .
K2 K -0.19305(18) 0.72914(16) 1.12998(12) 0.0774(8) Uani 1 1 d .
K3 K -0.51722(14) 1.05898(14) 1.13314(9) 0.0592(6) Uani 1 1 d .
N1 N -0.6288(4) 0.2799(5) 0.9917(3) 0.057(2) Uani 1 1 d .
H1B H -0.6097 0.2915 0.9627 0.086 Uiso 1 1 calc R
H1C H -0.6061 0.2599 1.0079 0.086 Uiso 1 1 calc R
H1D H -0.6218 0.3212 1.0063 0.086 Uiso 1 1 calc R
N2 N -0.4285(6) 0.6154(6) 1.1912(4) 0.082(3) Uani 1 1 d U
H2A H -0.4373 0.6241 1.2206 0.124 Uiso 1 1 calc R
H2B H -0.4709 0.5952 1.1747 0.124 Uiso 1 1 calc R
H2C H -0.3951 0.6584 1.1778 0.124 Uiso 1 1 calc R
N3 N -0.7654(7) 0.9354(7) 1.1880(4) 0.086(3) Uani 1 1 d U
H3B H -0.7733 0.9466 1.2170 0.129 Uiso 1 1 calc R
H3C H -0.8089 0.9108 1.1727 0.129 Uiso 1 1 calc R
H3D H -0.7350 0.9774 1.1725 0.129 Uiso 1 1 calc R
O1 O -0.9826(5) 0.4395(5) 1.3815(3) 0.065(2) Uani 1 1 d .
O2 O -0.9954(3) 0.4020(3) 1.3069(2) 0.0380(13) Uani 1 1 d .
O3 O -0.6644(3) 0.5047(4) 1.2439(3) 0.062(2) Uani 1 1 d .
O4 O -0.7758(3) 0.4502(4) 1.2097(2) 0.0461(16) Uani 1 1 d .
O5 O -0.8194(4) -0.0054(3) 1.2607(2) 0.0509(17) Uani 1 1 d .
O6 O -0.7815(4) 0.1013(4) 1.2997(2) 0.0451(15) Uani 1 1 d .
O7 O -0.7702(4) 0.3142(4) 1.1322(2) 0.0472(16) Uani 1 1 d .
O8 O -0.7306(4) 0.3260(3) 1.2053(2) 0.0501(17) Uani 1 1 d .
O9 O -0.6716(3) 0.5069(3) 1.1100(2) 0.0438(14) Uani 1 1 d .
O10 O -0.5590(4) 0.5632(4) 1.1420(3) 0.0581(19) Uani 1 1 d .
O11 O -0.3563(5) 0.7727(5) 0.9762(4) 0.085(3) Uani 1 1 d .
O12 O -0.3415(4) 0.7319(5) 1.0430(3) 0.063(2) Uani 1 1 d .
O13 O -0.6470(4) 1.1007(5) 1.3695(4) 0.077(3) Uani 1 1 d .
O14 O -0.6510(4) 1.0506(4) 1.2989(3) 0.0584(19) Uani 1 1 d .
O15 O -0.3216(3) 1.1502(3) 1.2499(2) 0.0401(13) Uani 1 1 d .
O16 O -0.4193(4) 1.1248(5) 1.2070(3) 0.062(2) Uani 1 1 d .
O17 O -0.3523(4) 1.1393(4) 1.1023(3) 0.0547(18) Uani 1 1 d .
O18 O -0.2516(4) 1.2142(4) 1.1466(2) 0.0561(18) Uani 1 1 d .
O19 O -0.0269(4) 1.4263(4) 0.9889(3) 0.061(2) Uani 1 1 d .
O20 O -0.0234(3) 1.3647(4) 1.0513(2) 0.0474(15) Uani 1 1 d .
O21 O -0.2100(4) 1.0989(4) 1.1923(3) 0.0577(19) Uani 1 1 d .
O22 O -0.2751(4) 1.0402(5) 1.1284(3) 0.063(2) Uani 1 1 d .
O23 O -0.1974(4) 0.8947(4) 1.0289(3) 0.062(2) Uani 1 1 d .
O24 O -0.1569(4) 0.8333(4) 1.0679(2) 0.0562(19) Uani 1 1 d .
O25 O -0.7318(6) 0.3249(5) 0.9706(3) 0.083(3) Uani 1 1 d .
H25B H -0.7061 0.3597 0.9469 0.100 Uiso 1 1 calc R
O26 O -0.6016(5) 0.4097(5) 1.0464(3) 0.0623(19) Uani 1 1 d .
H26A H -0.6014 0.3674 1.0576 0.075 Uiso 1 1 calc R
O27 O -0.2770(6) 0.6606(6) 1.2119(4) 0.103(4) Uani 1 1 d .
H27B H -0.2657 0.6937 1.2369 0.123 Uiso 1 1 calc R
O28 O -0.3222(4) 0.7502(5) 1.1352(3) 0.067(2) Uani 1 1 d .
H28B H -0.3653 0.7070 1.1256 0.080 Uiso 1 1 calc R
O29 O -0.6125(6) 0.9883(6) 1.2106(4) 0.103(3) Uani 1 1 d U
H29B H -0.6101 1.0215 1.2337 0.124 Uiso 1 1 calc R
O30 O -0.6612(5) 1.0620(5) 1.1316(3) 0.075(2) Uani 1 1 d .
H30A H -0.7034 1.0188 1.1210 0.090 Uiso 1 1 calc R
C1 C -0.8410(5) 0.4692(5) 1.2937(3) 0.045(2) Uani 1 1 d .
H1A H -0.8726 0.4386 1.2700 0.053 Uiso 1 1 calc R
C2 C -0.8728(4) 0.4782(6) 1.3357(3) 0.050(2) Uani 1 1 d .
C3 C -0.8238(6) 0.5242(6) 1.3712(3) 0.053(3) Uani 1 1 d .
H3A H -0.8432 0.5299 1.3996 0.064 Uiso 1 1 calc R
C4 C -0.7467(7) 0.5614(6) 1.3644(4) 0.067(3) Uani 1 1 d .
H4A H -0.7156 0.5940 1.3876 0.081 Uiso 1 1 calc R
C5 C -0.7146(5) 0.5512(6) 1.3236(4) 0.059(3) Uani 1 1 d .
H5A H -0.6629 0.5736 1.3201 0.071 Uiso 1 1 calc R
C6 C -0.7653(5) 0.5041(5) 1.2870(4) 0.049(2) Uani 1 1 d .
C7 C -0.9549(4) 0.4398(5) 1.3417(3) 0.0386(18) Uani 1 1 d .
C8 C -0.7343(4) 0.4857(5) 1.2438(3) 0.0402(19) Uani 1 1 d .
C9 C -0.7954(4) 0.1697(5) 1.2180(3) 0.0357(17) Uani 1 1 d .
H9A H -0.7658 0.2002 1.2425 0.043 Uiso 1 1 calc R
C10 C -0.8287(4) 0.0928(5) 1.2219(3) 0.0359(17) Uani 1 1 d .
C11 C -0.8746(5) 0.0464(5) 1.1860(3) 0.0398(18) Uani 1 1 d .
H11A H -0.8968 -0.0054 1.1889 0.048 Uiso 1 1 calc R
C12 C -0.8871(5) 0.0763(5) 1.1467(3) 0.046(2) Uani 1 1 d .
H12A H -0.9178 0.0448 1.1229 0.055 Uiso 1 1 calc R
C13 C -0.8543(5) 0.1540(5) 1.1417(3) 0.0404(19) Uani 1 1 d .
H13A H -0.8643 0.1739 1.1150 0.048 Uiso 1 1 calc R
C14 C -0.8062(5) 0.2021(5) 1.1771(3) 0.0385(17) Uani 1 1 d .
C15 C -0.8093(5) 0.0594(5) 1.2641(3) 0.0404(19) Uani 1 1 d .
C16 C -0.7656(5) 0.2864(5) 1.1714(4) 0.043(2) Uani 1 1 d .
C17 C -0.4955(5) 0.6550(5) 1.0639(4) 0.048(2) Uani 1 1 d .
H17A H -0.4639 0.6562 1.0877 0.058 Uiso 1 1 calc R
C18 C -0.5729(5) 0.6109(5) 1.0683(4) 0.045(2) Uani 1 1 d .
C19 C -0.6213(6) 0.6142(5) 1.0359(4) 0.056(3) Uani 1 1 d .
H19A H -0.6728 0.5871 1.0408 0.068 Uiso 1 1 calc R
C20 C -0.5918(6) 0.6586(6) 0.9959(4) 0.066(3) Uani 1 1 d .
H20A H -0.6236 0.6587 0.9726 0.080 Uiso 1 1 calc R
C21 C -0.5132(6) 0.7038(6) 0.9907(4) 0.064(3) Uani 1 1 d .
H21A H -0.4928 0.7375 0.9658 0.077 Uiso 1 1 calc R
C22 C -0.4672(6) 0.6966(5) 1.0238(4) 0.053(2) Uani 1 1 d .
C23 C -0.6022(5) 0.5581(5) 1.1089(3) 0.0417(19) Uani 1 1 d .
C24 C -0.3809(6) 0.7390(7) 1.0142(5) 0.070(4) Uani 1 1 d .
C25 C -0.4965(5) 1.1298(5) 1.2893(3) 0.043(2) Uani 1 1 d .
H25A H -0.5254 1.1009 1.2640 0.052 Uiso 1 1 calc R
C26 C -0.5328(5) 1.1372(5) 1.3288(4) 0.046(2) Uani 1 1 d .
C27 C -0.4896(6) 1.1812(6) 1.3658(4) 0.054(3) Uani 1 1 d .
H27A H -0.5125 1.1842 1.3934 0.065 Uiso 1 1 calc R
C28 C -0.4112(6) 1.2215(6) 1.3619(4) 0.061(3) Uani 1 1 d .
H28A H -0.3824 1.2563 1.3849 0.074 Uiso 1 1 calc R
C29 C -0.3770(5) 1.2087(6) 1.3233(3) 0.048(2) Uani 1 1 d .
H29A H -0.3251 1.2305 1.3225 0.057 Uiso 1 1 calc R
C30 C -0.4196(5) 1.1637(5) 1.2862(3) 0.0402(19) Uani 1 1 d .
C31 C -0.6159(6) 1.0950(6) 1.3335(5) 0.062(3) Uani 1 1 d .
C32 C -0.3849(5) 1.1459(5) 1.2458(3) 0.043(2) Uani 1 1 d .
C33 C -0.1777(5) 1.2993(6) 1.0665(4) 0.055(3) Uani 1 1 d .
H33A H -0.1485 1.2956 1.0903 0.066 Uiso 1 1 calc R
C34 C -0.2566(5) 1.2563(5) 1.0699(4) 0.047(2) Uani 1 1 d .
C35 C -0.2987(5) 1.2645(7) 1.0359(4) 0.062(3) Uani 1 1 d .
H35A H -0.3507 1.2350 1.0368 0.074 Uiso 1 1 calc R
C36 C -0.2641(6) 1.3171(8) 0.9997(4) 0.076(4) Uani 1 1 d .
H36A H -0.2927 1.3262 0.9782 0.091 Uiso 1 1 calc R
C37 C -0.1856(6) 1.3558(7) 0.9963(4) 0.066(3) Uani 1 1 d .
H37A H -0.1623 1.3885 0.9712 0.079 Uiso 1 1 calc R
C38 C -0.1433(5) 1.3461(6) 1.0294(4) 0.052(3) Uani 1 1 d .
C39 C -0.2895(5) 1.2016(7) 1.1089(4) 0.055(3) Uani 1 1 d .
C40 C -0.0589(5) 1.3824(5) 1.0229(3) 0.046(2) Uani 1 1 d .
C41 C -0.1829(5) 0.9795(6) 1.1091(3) 0.046(2) Uani 1 1 d D
H41A H -0.216(4) 0.975(6) 1.090(3) 0.056 Uiso 1 1 d D
C42 C -0.1716(5) 1.0248(5) 1.1504(3) 0.0410(19) Uani 1 1 d .
C43 C -0.1191(5) 1.0305(6) 1.1832(4) 0.052(2) Uani 1 1 d .
H43A H -0.1092 1.0610 1.2095 0.063 Uiso 1 1 calc R
C44 C -0.0817(5) 0.9922(6) 1.1774(4) 0.055(2) Uani 1 1 d .
H44A H -0.0466 0.9977 1.2000 0.065 Uiso 1 1 calc R
C45 C -0.0940(5) 0.9452(6) 1.1390(4) 0.051(2) Uani 1 1 d .
H45A H -0.0696 0.9178 1.1361 0.062 Uiso 1 1 calc R
C46 C -0.1461(5) 0.9415(6) 1.1042(3) 0.046(2) Uani 1 1 d .
C47 C -0.2208(5) 1.0587(6) 1.1558(4) 0.048(2) Uani 1 1 d .
C48 C -0.1687(5) 0.8857(5) 1.0636(4) 0.047(2) Uani 1 1 d .
C49 C -0.7427(8) 0.2056(7) 1.0385(4) 0.068(3) Uani 1 1 d .
H49A H -0.7954 0.1701 1.0373 0.103 Uiso 1 1 calc R
H49B H -0.7347 0.2504 1.0540 0.103 Uiso 1 1 calc R
H49C H -0.7176 0.1844 1.0558 0.103 Uiso 1 1 calc R
C50 C -0.7116(6) 0.2243(7) 0.9888(4) 0.055(3) Uani 1 1 d .
H50A H -0.7175 0.1783 0.9746 0.066 Uiso 1 1 calc R
C51 C -0.7475(7) 0.2547(6) 0.9563(4) 0.059(3) Uani 1 1 d .
H51A H -0.7291 0.2574 0.9244 0.071 Uiso 1 1 calc R
H51B H -0.8013 0.2212 0.9561 0.071 Uiso 1 1 calc R
C52 C -0.5357(8) 0.4979(8) 0.9855(4) 0.075(4) Uani 1 1 d .
H52A H -0.4868 0.5371 0.9761 0.112 Uiso 1 1 calc R
H52B H -0.5689 0.5177 0.9879 0.112 Uiso 1 1 calc R
H52C H -0.5545 0.4586 0.9624 0.112 Uiso 1 1 calc R
C53 C -0.5305(7) 0.4674(7) 1.0323(4) 0.059(3) Uani 1 1 d .
H53A H -0.4962 0.4481 1.0302 0.071 Uiso 1 1 calc R
H53B H -0.5111 0.5071 1.0557 0.071 Uiso 1 1 calc R
C54 C -0.3836(9) 0.5505(11) 1.1403(5) 0.122(7) Uani 1 1 d .
H54A H -0.3626 0.5182 1.1389 0.182 Uiso 1 1 calc R
H54B H -0.3492 0.5981 1.1265 0.182 Uiso 1 1 calc R
H54C H -0.4300 0.5282 1.1232 0.182 Uiso 1 1 calc R
C55 C -0.3979(6) 0.5618(6) 1.1918(4) 0.059(3) Uani 1 1 d .
H55A H -0.4372 0.5135 1.2041 0.070 Uiso 1 1 calc R
C56 C -0.3314(7) 0.5883(7) 1.2227(4) 0.061(3) Uani 1 1 d .
H56A H -0.3464 0.5861 1.2554 0.074 Uiso 1 1 calc R
H56B H -0.3107 0.5553 1.2191 0.074 Uiso 1 1 calc R
C57 C -0.3045(8) 0.8354(8) 1.1959(5) 0.087(4) Uani 1 1 d .
H57A H -0.3127 0.8744 1.2077 0.131 Uiso 1 1 calc R
H57B H -0.2517 0.8540 1.1930 0.131 Uiso 1 1 calc R
H57C H -0.3259 0.7937 1.2174 0.131 Uiso 1 1 calc R
C58 C -0.3403(8) 0.8107(6) 1.1491(4) 0.074(4) Uani 1 1 d .
H58A H -0.3194 0.8518 1.1266 0.089 Uiso 1 1 calc R
H58B H -0.3940 0.7907 1.1511 0.089 Uiso 1 1 calc R
C59 C -0.7176(9) 0.8679(10) 1.1418(5) 0.099(5) Uani 1 1 d .
H59A H -0.7612 0.8528 1.1226 0.148 Uiso 1 1 calc R
H59B H -0.7075 0.8273 1.1442 0.148 Uiso 1 1 calc R
H59C H -0.6754 0.9104 1.1277 0.148 Uiso 1 1 calc R
C60 C -0.7313(8) 0.8888(7) 1.1908(5) 0.079(4) Uani 1 1 d .
H60A H -0.7701 0.8415 1.2045 0.095 Uiso 1 1 calc R
C61 C -0.6638(7) 0.9116(8) 1.2213(5) 0.077(3) Uani 1 1 d U
H61A H -0.6775 0.9059 1.2544 0.093 Uiso 1 1 calc R
H61B H -0.6414 0.8809 1.2145 0.093 Uiso 1 1 calc R
C62 C -0.6385(8) 1.1458(9) 1.1954(5) 0.086(4) Uani 1 1 d .
H62A H -0.6445 1.1863 1.2068 0.129 Uiso 1 1 calc R
H62B H -0.5861 1.1613 1.1943 0.129 Uiso 1 1 calc R
H62C H -0.6638 1.1036 1.2162 0.129 Uiso 1 1 calc R
C63 C -0.6720(8) 1.1236(9) 1.1457(4) 0.078(4) Uani 1 1 d .
H63A H -0.7248 1.1080 1.1461 0.093 Uiso 1 1 calc R
H63B H -0.6465 1.1653 1.1241 0.093 Uiso 1 1 calc R
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'
K K 0.2009 0.2494 '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
O8 Cd1 O9 138.3(2) . .
O8 Cd1 O2 82.3(2) . 6_444
O9 Cd1 O2 95.7(2) . 6_444
O8 Cd1 O3 96.2(3) . .
O9 Cd1 O3 111.5(3) . .
O2 Cd1 O3 137.8(2) 6_444 .
O8 Cd1 O4 81.7(2) . .
O9 Cd1 O4 89.5(2) . .
O2 Cd1 O4 161.1(2) 6_444 .
O3 Cd1 O4 54.5(2) . .
O8 Cd1 O10 159.4(3) . .
O9 Cd1 O10 54.1(2) . .
O2 Cd1 O10 79.6(2) 6_444 .
O3 Cd1 O10 90.7(3) . .
O4 Cd1 O10 117.8(2) . .
O8 Cd1 O1 75.5(3) . 6_444
O9 Cd1 O1 134.4(2) . 6_444
O2 Cd1 O1 52.1(2) 6_444 6_444
O3 Cd1 O1 86.4(2) . 6_444
O4 Cd1 O1 131.9(2) . 6_444
O10 Cd1 O1 85.6(2) . 6_444
O8 Cd1 O7 51.1(2) . .
O9 Cd1 O7 87.9(2) . .
O2 Cd1 O7 75.2(2) 6_444 .
O3 Cd1 O7 134.8(2) . .
O4 Cd1 O7 86.9(2) . .
O10 Cd1 O7 131.5(2) . .
O1 Cd1 O7 109.0(2) 6_444 .
O8 Cd1 K3 80.84(18) . 2_665
O9 Cd1 K3 140.06(16) . 2_665
O2 Cd1 K3 98.24(16) 6_444 2_665
O3 Cd1 K3 40.7(2) . 2_665
O4 Cd1 K3 89.10(16) . 2_665
O10 Cd1 K3 92.10(17) . 2_665
O1 Cd1 K3 46.15(15) 6_444 2_665
O7 Cd1 K3 131.81(14) . 2_665
O8 Cd1 K1 97.34(18) . .
O9 Cd1 K1 42.43(16) . .
O2 Cd1 K1 78.02(16) 6_444 .
O3 Cd1 K1 143.3(2) . .
O4 Cd1 K1 94.11(16) . .
O10 Cd1 K1 88.44(17) . .
O1 Cd1 K1 130.05(16) 6_444 .
O7 Cd1 K1 46.28(13) . .
K3 Cd1 K1 176.06(5) 2_665 .
O12 Cd2 O5 136.0(3) . 5_454
O12 Cd2 O14 84.8(3) . 5_354
O5 Cd2 O14 87.9(3) 5_454 5_354
O12 Cd2 O24 92.4(3) . .
O5 Cd2 O24 117.4(3) 5_454 .
O14 Cd2 O24 143.4(3) 5_354 .
O12 Cd2 O23 84.9(3) . .
O5 Cd2 O23 88.6(3) 5_454 .
O14 Cd2 O23 161.2(3) 5_354 .
O24 Cd2 O23 52.8(2) . .
O12 Cd2 O6 166.0(3) . 5_454
O5 Cd2 O6 55.3(2) 5_454 5_454
O14 Cd2 O6 87.8(2) 5_354 5_454
O24 Cd2 O6 86.5(2) . 5_454
O23 Cd2 O6 105.2(3) . 5_454
O12 Cd2 O13 80.0(3) . 5_354
O5 Cd2 O13 128.2(3) 5_454 5_354
O14 Cd2 O13 54.3(3) 5_354 5_354
O24 Cd2 O13 89.3(3) . 5_354
O23 Cd2 O13 138.5(3) . 5_354
O6 Cd2 O13 86.1(3) 5_454 5_354
O12 Cd2 O11 50.2(3) . .
O5 Cd2 O11 85.8(3) 5_454 .
O14 Cd2 O11 80.9(3) 5_354 .
O24 Cd2 O11 124.1(3) . .
O23 Cd2 O11 80.4(3) . .
O6 Cd2 O11 139.9(2) 5_454 .
O13 Cd2 O11 116.3(3) 5_354 .
O12 Cd2 C15 162.2(3) . 5_454
O5 Cd2 C15 27.5(2) 5_454 5_454
O14 Cd2 C15 87.4(3) 5_354 5_454
O24 Cd2 C15 103.3(3) . 5_454
O23 Cd2 C15 97.9(3) . 5_454
O6 Cd2 C15 27.8(2) 5_454 5_454
O13 Cd2 C15 108.1(3) 5_354 5_454
O11 Cd2 C15 112.7(3) . 5_454
O12 Cd2 C48 85.7(3) . .
O5 Cd2 C48 106.3(3) 5_454 .
O14 Cd2 C48 165.7(3) 5_354 .
O24 Cd2 C48 26.7(3) . .
O23 Cd2 C48 26.3(3) . .
O6 Cd2 C48 99.1(2) 5_454 .
O13 Cd2 C48 113.5(3) 5_354 .
O11 Cd2 C48 101.0(3) . .
C15 Cd2 C48 104.6(3) 5_454 .
O12 Cd2 K2 81.0(2) . 6_454
O5 Cd2 K2 65.03(16) 5_454 6_454
O14 Cd2 K2 118.8(2) 5_354 6_454
O24 Cd2 K2 96.53(19) . 6_454
O23 Cd2 K2 43.74(18) . 6_454
O6 Cd2 K2 112.97(15) 5_454 6_454
O13 Cd2 K2 160.3(2) 5_354 6_454
O11 Cd2 K2 45.6(2) . 6_454
C15 Cd2 K2 88.93(18) 5_454 6_454
C48 Cd2 K2 69.9(2) . 6_454
O12 Cd2 K2 74.2(2) . .
O5 Cd2 K2 148.90(19) 5_454 .
O14 Cd2 K2 105.19(19) 5_354 .
O24 Cd2 K2 40.0(2) . .
O23 Cd2 K2 87.04(18) . .
O6 Cd2 K2 96.42(15) 5_454 .
O13 Cd2 K2 51.7(2) 5_354 .
O11 Cd2 K2 123.7(2) . .
C15 Cd2 K2 123.4(2) 5_454 .
C48 Cd2 K2 61.9(2) . .
K2 Cd2 K2 126.63(9) 6_454 .
O22 Cd3 O20 86.9(3) . 2_665
O22 Cd3 O16 164.6(3) . .
O20 Cd3 O16 92.9(3) 2_665 .
O22 Cd3 O18 91.7(3) . .
O20 Cd3 O18 164.3(2) 2_665 .
O16 Cd3 O18 92.5(3) . .
O22 Cd3 O15 140.9(2) . .
O20 Cd3 O15 86.3(2) 2_665 .
O16 Cd3 O15 54.3(2) . .
O18 Cd3 O15 85.0(2) . .
O22 Cd3 O17 85.6(3) . .
O20 Cd3 O17 139.5(2) 2_665 .
O16 Cd3 O17 84.5(3) . .
O18 Cd3 O17 55.8(2) . .
O15 Cd3 O17 122.5(2) . .
O22 Cd3 O19 85.7(3) . 2_665
O20 Cd3 O19 53.7(2) 2_665 2_665
O16 Cd3 O19 81.8(3) . 2_665
O18 Cd3 O19 141.8(2) . 2_665
O15 Cd3 O19 119.7(2) . 2_665
O17 Cd3 O19 86.0(2) . 2_665
O22 Cd3 O21 54.0(2) . .
O20 Cd3 O21 86.0(2) 2_665 .
O16 Cd3 O21 141.3(2) . .
O18 Cd3 O21 80.6(2) . .
O15 Cd3 O21 87.1(2) . .
O17 Cd3 O21 120.0(2) . .
O19 Cd3 O21 125.8(2) 2_665 .
O22 Cd3 C39 87.2(3) . .
O20 Cd3 C39 167.1(3) 2_665 .
O16 Cd3 C39 89.8(3) . .
O18 Cd3 C39 27.5(3) . .
O15 Cd3 C39 105.5(3) . .
O17 Cd3 C39 28.3(3) . .
O19 Cd3 C39 114.3(3) 2_665 .
O21 Cd3 C39 99.7(3) . .
O22 Cd3 C32 167.4(3) . .
O20 Cd3 C32 87.3(3) 2_665 .
O16 Cd3 C32 27.1(2) . .
O18 Cd3 C32 90.9(3) . .
O15 Cd3 C32 27.3(2) . .
O17 Cd3 C32 105.9(3) . .
O19 Cd3 C32 99.7(3) 2_665 .
O21 Cd3 C32 114.4(3) . .
C39 Cd3 C32 100.6(3) . .
O22 Cd3 K3 116.62(19) . .
O20 Cd3 K3 93.40(17) 2_665 .
O16 Cd3 K3 48.03(16) . .
O18 Cd3 K3 101.19(18) . .
O15 Cd3 K3 102.17(15) . .
O17 Cd3 K3 55.73(16) . .
O19 Cd3 K3 48.29(17) 2_665 .
O21 Cd3 K3 170.61(18) . .
C39 Cd3 K3 79.1(2) . .
C32 Cd3 K3 74.85(19) . .
O22 Cd3 K1 90.9(2) . 2_675
O20 Cd3 K1 118.43(16) 2_665 2_675
O16 Cd3 K1 102.65(19) . 2_675
O18 Cd3 K1 45.93(17) . 2_675
O15 Cd3 K1 59.52(16) . 2_675
O17 Cd3 K1 101.43(16) . 2_675
O19 Cd3 K1 171.55(16) 2_665 2_675
O21 Cd3 K1 46.86(16) . 2_675
C39 Cd3 K1 73.1(2) . 2_675
C32 Cd3 K1 82.1(2) . 2_675
K3 Cd3 K1 139.65(5) . 2_675
O18 K1 O9 102.7(2) 6_344 .
O18 K1 O21 71.7(2) 6_344 6_344
O9 K1 O21 135.8(2) . 6_344
O18 K1 O25 82.4(2) 6_344 .
O9 K1 O25 139.8(3) . .
O21 K1 O25 84.0(3) 6_344 .
O18 K1 O7 158.1(2) 6_344 .
O9 K1 O7 78.2(2) . .
O21 K1 O7 92.2(2) 6_344 .
O25 K1 O7 111.3(2) . .
O18 K1 O26 118.0(2) 6_344 .
O9 K1 O26 75.7(2) . .
O21 K1 O26 146.8(2) 6_344 .
O25 K1 O26 67.2(2) . .
O7 K1 O26 83.6(2) . .
O18 K1 O15 64.99(18) 6_344 6_344
O9 K1 O15 69.95(17) . 6_344
O21 K1 O15 68.21(19) 6_344 6_344
O25 K1 O15 142.0(2) . 6_344
O7 K1 O15 95.64(18) . 6_344
O26 K1 O15 145.0(2) . 6_344
O18 K1 Cd3 39.65(14) 6_344 6_344
O9 K1 Cd3 105.86(14) . 6_344
O21 K1 Cd3 42.30(17) 6_344 6_344
O25 K1 Cd3 102.87(17) . 6_344
O7 K1 Cd3 118.69(15) . 6_344
O26 K1 Cd3 157.66(17) . 6_344
O15 K1 Cd3 39.28(11) 6_344 6_344
O18 K1 Cd1 136.22(19) 6_344 .
O9 K1 Cd1 34.67(14) . .
O21 K1 Cd1 126.35(18) 6_344 .
O25 K1 Cd1 133.63(17) . .
O7 K1 Cd1 44.15(15) . .
O26 K1 Cd1 70.77(15) . .
O15 K1 Cd1 84.35(11) 6_344 .
Cd3 K1 Cd1 123.28(7) 6_344 .
O24 K2 O23 100.7(3) . 2_665
O24 K2 O11 127.1(3) . 2_665
O23 K2 O11 77.1(3) 2_665 2_665
O24 K2 O27 145.9(3) . .
O23 K2 O27 79.5(3) 2_665 .
O11 K2 O27 86.5(4) 2_665 .
O24 K2 O28 79.4(2) . .
O23 K2 O28 113.4(3) 2_665 .
O11 K2 O28 150.7(3) 2_665 .
O27 K2 O28 69.7(3) . .
O24 K2 O13 74.8(2) . 5_354
O23 K2 O13 156.1(3) 2_665 5_354
O11 K2 O13 86.9(3) 2_665 5_354
O27 K2 O13 117.5(3) . 5_354
O28 K2 O13 89.1(2) . 5_354
O24 K2 Cd2 100.58(18) . 2_665
O23 K2 Cd2 39.87(17) 2_665 2_665
O11 K2 Cd2 45.5(2) 2_665 2_665
O27 K2 Cd2 100.7(2) . 2_665
O28 K2 Cd2 153.2(2) . 2_665
O13 K2 Cd2 116.96(19) 5_354 2_665
O24 K2 Cd2 36.20(16) . .
O23 K2 Cd2 136.4(2) 2_665 .
O11 K2 Cd2 118.9(2) 2_665 .
O27 K2 Cd2 137.2(2) . .
O28 K2 Cd2 73.45(18) . .
O13 K2 Cd2 40.50(17) 5_354 .
Cd2 K2 Cd2 121.84(9) 2_665 .
O3 K3 O16 105.5(3) 6_454 .
O3 K3 O19 140.0(3) 6_454 2_665
O16 K3 O19 70.9(2) . 2_665
O3 K3 O1 78.6(2) 6_454 5_354
O16 K3 O1 160.3(2) . 5_354
O19 K3 O1 93.4(2) 2_665 5_354
O3 K3 O29 133.9(3) 6_454 .
O16 K3 O29 79.2(3) . .
O19 K3 O29 85.5(3) 2_665 .
O1 K3 O29 112.2(3) 5_354 .
O3 K3 O30 73.6(2) 6_454 .
O16 K3 O30 119.4(2) . .
O19 K3 O30 144.3(3) 2_665 .
O1 K3 O30 80.3(2) 5_354 .
O29 K3 O30 65.2(3) . .
O3 K3 O17 72.3(2) 6_454 .
O16 K3 O17 66.9(2) . .
O19 K3 O17 69.9(2) 2_665 .
O1 K3 O17 97.0(2) 5_354 .
O29 K3 O17 142.9(3) . .
O30 K3 O17 145.6(2) . .
O3 K3 Cd3 109.05(19) 6_454 .
O16 K3 Cd3 40.05(15) . .
O19 K3 Cd3 42.52(17) 2_665 .
O1 K3 Cd3 120.29(19) 5_354 .
O29 K3 Cd3 103.1(2) . .
O30 K3 Cd3 159.42(18) . .
O17 K3 Cd3 40.42(13) . .
O3 K3 Cd1 35.08(15) 6_454 6_454
O16 K3 Cd1 139.3(2) . 6_454
O19 K3 Cd1 128.03(18) 2_665 6_454
O1 K3 Cd1 43.87(18) 5_354 6_454
O29 K3 Cd1 131.5(2) . 6_454
O30 K3 Cd1 68.81(17) . 6_454
O17 K3 Cd1 85.40(14) . 6_454
Cd3 K3 Cd1 125.39(8) . 6_454
C50 N1 H1B 109.5 . .
C50 N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C50 N1 H1D 109.5 . .
H1B N1 H1D 109.5 . .
H1C N1 H1D 109.5 . .
C55 N2 H2A 109.5 . .
C55 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C55 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C60 N3 H3B 109.5 . .
C60 N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C60 N3 H3D 109.5 . .
H3B N3 H3D 109.5 . .
H3C N3 H3D 109.5 . .
C7 O1 K3 173.3(7) . 3_575
C7 O2 Cd1 101.8(5) . 2_565
C8 O3 Cd1 96.5(5) . .
C8 O3 K3 135.8(7) . 2_665
Cd1 O3 K3 104.3(3) . 2_665
C8 O4 Cd1 88.0(5) . .
C15 O5 Cd2 93.2(5) . 3_565
C15 O6 Cd2 86.8(5) . 3_565
C16 O7 Cd1 81.6(5) . .
C16 O7 K1 169.6(6) . .
Cd1 O7 K1 89.57(19) . .
C16 O8 Cd1 104.5(6) . .
C23 O9 Cd1 98.1(5) . .
C23 O9 K1 130.0(6) . .
Cd1 O9 K1 102.9(2) . .
C23 O10 Cd1 87.3(6) . .
C24 O11 Cd2 83.1(8) . .
C24 O11 K2 127.2(9) . 6_454
Cd2 O11 K2 88.9(3) . 6_454
C24 O12 Cd2 102.9(8) . .
C31 O13 Cd2 87.3(7) . 3_575
C31 O13 K2 166.4(8) . 3_575
Cd2 O13 K2 87.8(3) 3_575 3_575
C31 O14 Cd2 94.5(7) . 3_575
C32 O15 Cd3 92.3(5) . .
C32 O15 K1 142.1(6) . 2_675
Cd3 O15 K1 81.20(17) . 2_675
C32 O16 Cd3 93.4(5) . .
C32 O16 K3 168.8(8) . .
Cd3 O16 K3 91.9(2) . .
C39 O17 Cd3 90.3(6) . .
C39 O17 K3 141.0(7) . .
Cd3 O17 K3 83.85(18) . .
C39 O18 Cd3 91.8(6) . .
C39 O18 K1 168.4(7) . 2_675
Cd3 O18 K1 94.4(2) . 2_675
C40 O19 Cd3 88.8(6) . 6_454
C40 O19 K3 142.5(7) . 6_454
Cd3 O19 K3 89.2(2) 6_454 6_454
C40 O20 Cd3 95.3(5) . 6_454
C47 O21 Cd3 87.5(6) . .
C47 O21 K1 138.2(6) . 2_675
Cd3 O21 K1 90.8(2) . 2_675
C47 O22 Cd3 95.5(6) . .
C48 O23 Cd2 90.0(6) . .
C48 O23 K2 170.4(7) . 6_454
Cd2 O23 K2 96.4(2) . 6_454
C48 O24 Cd2 92.9(6) . .
C48 O24 K2 134.4(6) . .
Cd2 O24 K2 103.8(3) . .
C51 O25 K1 139.9(8) . .
C51 O25 H25B 110.1 . .
K1 O25 H25B 110.1 . .
C53 O26 K1 133.2(6) . .
C53 O26 H26A 113.4 . .
K1 O26 H26A 113.4 . .
C56 O27 K2 133.5(8) . .
C56 O27 H27B 113.2 . .
K2 O27 H27B 113.2 . .
C58 O28 K2 138.9(7) . .
C58 O28 H28B 110.5 . .
K2 O28 H28B 110.5 . .
C61 O29 K3 132.7(10) . .
C61 O29 H29B 113.7 . .
K3 O29 H29B 113.7 . .
C63 O30 K3 126.9(8) . .
C63 O30 H30A 116.6 . .
K3 O30 H30A 116.6 . .
C6 C1 C2 122.0(9) . .
C6 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 117.9(8) . .
C3 C2 C7 121.5(8) . .
C1 C2 C7 120.6(8) . .
C4 C3 C2 120.6(8) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 121.9(9) . .
C3 C4 H4A 119.0 . .
C5 C4 H4A 119.0 . .
C4 C5 C6 117.0(9) . .
C4 C5 H5A 121.5 . .
C6 C5 H5A 121.5 . .
C1 C6 C5 120.4(8) . .
C1 C6 C8 119.6(8) . .
C5 C6 C8 119.5(8) . .
O1 C7 O2 122.1(8) . .
O1 C7 C2 120.0(9) . .
O2 C7 C2 117.6(7) . .
O4 C8 O3 120.8(7) . .
O4 C8 C6 121.2(7) . .
O3 C8 C6 117.9(8) . .
C10 C9 C14 120.2(8) . .
C10 C9 H9A 119.9 . .
C14 C9 H9A 119.9 . .
C9 C10 C11 120.5(8) . .
C9 C10 C15 119.2(7) . .
C11 C10 C15 120.1(8) . .
C12 C11 C10 120.2(8) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 120.7(8) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C12 C13 C14 119.9(8) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C9 C14 C13 118.3(7) . .
C9 C14 C16 120.2(8) . .
C13 C14 C16 121.5(8) . .
O5 C15 O6 124.7(8) . .
O5 C15 C10 118.7(8) . .
O6 C15 C10 116.5(8) . .
O5 C15 Cd2 59.3(4) . 3_565
O6 C15 Cd2 65.4(5) . 3_565
C10 C15 Cd2 176.3(6) . 3_565
O8 C16 O7 122.0(8) . .
O8 C16 C14 118.9(9) . .
O7 C16 C14 119.0(9) . .
C22 C17 C18 118.4(9) . .
C22 C17 H17A 120.8 . .
C18 C17 H17A 120.8 . .
C19 C18 C17 121.9(9) . .
C19 C18 C23 120.6(9) . .
C17 C18 C23 117.5(8) . .
C18 C19 C20 118.9(10) . .
C18 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
C19 C20 C21 119.8(10) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C22 C21 C20 118.5(10) . .
C22 C21 H21A 120.8 . .
C20 C21 H21A 120.8 . .
C17 C22 C21 121.8(10) . .
C17 C22 C24 120.3(10) . .
C21 C22 C24 117.9(10) . .
O10 C23 O9 120.0(8) . .
O10 C23 C18 120.1(9) . .
O9 C23 C18 119.9(8) . .
O12 C24 O11 122.7(11) . .
O12 C24 C22 117.4(12) . .
O11 C24 C22 119.6(12) . .
C30 C25 C26 122.6(8) . .
C30 C25 H25A 118.7 . .
C26 C25 H25A 118.7 . .
C27 C26 C25 118.4(8) . .
C27 C26 C31 119.5(10) . .
C25 C26 C31 122.0(9) . .
C26 C27 C28 120.2(10) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C29 C28 C27 119.4(9) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C30 C29 C28 120.6(9) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C25 C30 C29 118.2(8) . .
C25 C30 C32 119.8(8) . .
C29 C30 C32 121.8(8) . .
O13 C31 O14 123.9(11) . .
O13 C31 C26 121.1(11) . .
O14 C31 C26 114.9(11) . .
O16 C32 O15 119.2(8) . .
O16 C32 C30 119.8(8) . .
O15 C32 C30 121.0(8) . .
O16 C32 Cd3 59.4(5) . .
O15 C32 Cd3 60.3(4) . .
C30 C32 Cd3 171.2(7) . .
C38 C33 C34 121.7(9) . .
C38 C33 H33A 119.2 . .
C34 C33 H33A 119.2 . .
C35 C34 C33 118.6(8) . .
C35 C34 C39 122.9(8) . .
C33 C34 C39 118.4(8) . .
C34 C35 C36 120.2(9) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C35 C36 C37 119.0(9) . .
C35 C36 H36A 120.5 . .
C37 C36 H36A 120.5 . .
C38 C37 C36 120.7(9) . .
C38 C37 H37A 119.6 . .
C36 C37 H37A 119.6 . .
C33 C38 C37 119.3(9) . .
C33 C38 C40 120.2(8) . .
C37 C38 C40 120.3(8) . .
O18 C39 O17 121.8(9) . .
O18 C39 C34 118.0(9) . .
O17 C39 C34 119.8(9) . .
O18 C39 Cd3 60.7(5) . .
O17 C39 Cd3 61.4(5) . .
C34 C39 Cd3 169.4(7) . .
O20 C40 O19 121.7(8) . .
O20 C40 C38 118.0(8) . .
O19 C40 C38 120.3(9) . .
C46 C41 C42 120.5(9) . .
C46 C41 H41A 122(8) . .
C42 C41 H41A 117(8) . .
C43 C42 C41 117.7(8) . .
C43 C42 C47 125.0(9) . .
C41 C42 C47 117.2(9) . .
C44 C43 C42 121.0(9) . .
C44 C43 H43A 119.5 . .
C42 C43 H43A 119.5 . .
C43 C44 C45 122.5(9) . .
C43 C44 H44A 118.7 . .
C45 C44 H44A 118.7 . .
C44 C45 C46 116.5(9) . .
C44 C45 H45A 121.8 . .
C46 C45 H45A 121.8 . .
C41 C46 C45 121.7(9) . .
C41 C46 C48 118.0(8) . .
C45 C46 C48 119.8(9) . .
O22 C47 O21 122.7(9) . .
O22 C47 C42 120.3(9) . .
O21 C47 C42 116.5(9) . .
O23 C48 O24 123.0(9) . .
O23 C48 C46 119.1(9) . .
O24 C48 C46 117.9(9) . .
O23 C48 Cd2 63.7(5) . .
O24 C48 Cd2 60.4(5) . .
C46 C48 Cd2 168.9(7) . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 N1 108.8(9) . .
C51 C50 C49 116.2(9) . .
N1 C50 C49 108.4(10) . .
C51 C50 H50A 107.7 . .
N1 C50 H50A 107.7 . .
C49 C50 H50A 107.7 . .
O25 C51 C50 110.6(9) . .
O25 C51 H51A 109.5 . .
C50 C51 H51A 109.5 . .
O25 C51 H51B 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 108.1 . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O26 C53 C52 110.1(11) . .
O26 C53 H53A 109.6 . .
C52 C53 H53A 109.6 . .
O26 C53 H53B 109.6 . .
C52 C53 H53B 109.6 . .
H53A C53 H53B 108.2 . .
C55 C54 H54A 109.5 . .
C55 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C55 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 N2 112.5(9) . .
C56 C55 C54 113.9(10) . .
N2 C55 C54 106.3(12) . .
C56 C55 H55A 108.0 . .
N2 C55 H55A 108.0 . .
C54 C55 H55A 108.0 . .
O27 C56 C55 111.7(10) . .
O27 C56 H56A 109.3 . .
C55 C56 H56A 109.3 . .
O27 C56 H56B 109.3 . .
C55 C56 H56B 109.3 . .
H56A C56 H56B 107.9 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C57 C58 O28 103.2(12) . .
C57 C58 H58A 111.1 . .
O28 C58 H58A 111.1 . .
C57 C58 H58B 111.1 . .
O28 C58 H58B 111.1 . .
H58A C58 H58B 109.1 . .
C60 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C60 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N3 C60 C61 120.4(11) . .
N3 C60 C59 110.9(13) . .
C61 C60 C59 109.9(12) . .
N3 C60 H60A 104.7 . .
C61 C60 H60A 104.7 . .
C59 C60 H60A 104.7 . .
O29 C61 C60 106.3(11) . .
O29 C61 H61A 110.5 . .
C60 C61 H61A 110.5 . .
O29 C61 H61B 110.5 . .
C60 C61 H61B 110.5 . .
H61A C61 H61B 108.7 . .
C63 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C63 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O30 C63 C62 105.7(11) . .
O30 C63 H63A 110.6 . .
C62 C63 H63A 110.6 . .
O30 C63 H63B 110.6 . .
C62 C63 H63B 110.6 . .
H63A C63 H63B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.269(6) .
Cd1 O9 2.286(6) .
Cd1 O2 2.294(5) 6_444
Cd1 O3 2.305(6) .
Cd1 O4 2.512(6) .
Cd1 O10 2.533(7) .
Cd1 O1 2.694(9) 6_444
Cd1 O7 2.729(7) .
Cd1 K3 3.887(3) 2_665
Cd1 K1 3.917(2) .
Cd2 O12 2.306(7) .
Cd2 O5 2.329(6) 5_454
Cd2 O14 2.348(7) 5_354
Cd2 O24 2.369(7) .
Cd2 O23 2.439(8) .
Cd2 O6 2.462(7) 5_454
Cd2 O13 2.531(9) 5_354
Cd2 O11 2.698(10) .
Cd2 C15 2.704(9) 5_454
Cd2 C48 2.722(9) .
Cd2 K2 3.781(3) 6_454
Cd2 K2 3.895(3) .
Cd3 O22 2.356(7) .
Cd3 O20 2.360(6) 2_665
Cd3 O16 2.379(7) .
Cd3 O18 2.395(7) .
Cd3 O15 2.398(6) .
Cd3 O17 2.409(7) .
Cd3 O19 2.497(8) 2_665
Cd3 O21 2.519(8) .
Cd3 C39 2.745(10) .
Cd3 C32 2.758(9) .
Cd3 K3 3.695(2) .
Cd3 K1 3.743(2) 2_675
K1 O18 2.697(7) 6_344
K1 O9 2.712(7) .
K1 O21 2.732(7) 6_344
K1 O25 2.774(10) .
K1 O7 2.831(6) .
K1 O26 2.978(8) .
K1 O15 3.264(7) 6_344
K1 Cd3 3.743(2) 6_344
K2 O24 2.579(9) .
K2 O23 2.631(8) 2_665
K2 O11 2.703(9) 2_665
K2 O27 2.815(11) .
K2 O28 2.907(9) .
K2 O13 3.058(10) 5_354
K2 Cd2 3.781(3) 2_665
K3 O3 2.613(9) 6_454
K3 O16 2.748(7) .
K3 O19 2.759(7) 2_665
K3 O1 2.803(7) 5_354
K3 O29 2.815(11) .
K3 O30 2.998(10) .
K3 O17 3.071(7) .
K3 Cd1 3.887(3) 6_454
N1 C50 1.508(14) .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N1 H1D 0.8900 .
N2 C55 1.523(14) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
N3 C60 1.450(18) .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
N3 H3D 0.8900 .
O1 C7 1.263(11) .
O1 K3 2.803(7) 3_575
O2 C7 1.275(10) .
O2 Cd1 2.294(5) 2_565
O3 C8 1.291(10) .
O3 K3 2.613(9) 2_665
O4 C8 1.253(11) .
O5 C15 1.249(11) .
O5 Cd2 2.329(6) 3_565
O6 C15 1.263(10) .
O6 Cd2 2.462(7) 3_565
O7 C16 1.276(12) .
O8 C16 1.231(12) .
O9 C23 1.283(11) .
O10 C23 1.260(11) .
O11 C24 1.243(16) .
O11 K2 2.703(9) 6_454
O12 C24 1.210(15) .
O13 C31 1.240(15) .
O13 Cd2 2.531(9) 3_575
O13 K2 3.058(10) 3_575
O14 C31 1.288(14) .
O14 Cd2 2.348(7) 3_575
O15 C32 1.267(10) .
O15 K1 3.264(7) 2_675
O16 C32 1.259(11) .
O17 C39 1.302(13) .
O18 C39 1.269(12) .
O18 K1 2.697(7) 2_675
O19 C40 1.260(11) .
O19 Cd3 2.497(8) 6_454
O19 K3 2.759(7) 6_454
O20 C40 1.257(11) .
O20 Cd3 2.360(6) 6_454
O21 C47 1.275(12) .
O21 K1 2.732(7) 2_675
O22 C47 1.253(13) .
O23 C48 1.207(12) .
O23 K2 2.631(8) 6_454
O24 C48 1.226(12) .
O25 C51 1.376(12) .
O25 H25B 0.9300 .
O26 C53 1.406(14) .
O26 H26A 0.9300 .
O27 C56 1.378(15) .
O27 H27B 0.9300 .
O28 C58 1.522(16) .
O28 H28B 0.9300 .
O29 C61 1.427(16) .
O29 H29B 0.9300 .
O30 C63 1.450(17) .
O30 H30A 0.9300 .
C1 C6 1.366(12) .
C1 C2 1.412(12) .
C1 H1A 0.9300 .
C2 C3 1.405(13) .
C2 C7 1.477(11) .
C3 C4 1.390(15) .
C3 H3A 0.9300 .
C4 C5 1.400(14) .
C4 H4A 0.9300 .
C5 C6 1.445(13) .
C5 H5A 0.9300 .
C6 C8 1.514(12) .
C9 C10 1.381(12) .
C9 C14 1.409(12) .
C9 H9A 0.9300 .
C10 C11 1.393(12) .
C10 C15 1.529(11) .
C11 C12 1.357(12) .
C11 H11A 0.9300 .
C12 C13 1.400(12) .
C12 H12A 0.9300 .
C13 C14 1.411(12) .
C13 H13A 0.9300 .
C14 C16 1.513(11) .
C15 Cd2 2.704(9) 3_565
C17 C22 1.365(15) .
C17 C18 1.391(13) .
C17 H17A 0.9300 .
C18 C19 1.381(13) .
C18 C23 1.488(13) .
C19 C20 1.393(14) .
C19 H19A 0.9300 .
C20 C21 1.415(14) .
C20 H20A 0.9300 .
C21 C22 1.392(16) .
C21 H21A 0.9300 .
C22 C24 1.565(15) .
C25 C30 1.380(13) .
C25 C26 1.396(13) .
C25 H25A 0.9300 .
C26 C27 1.381(14) .
C26 C31 1.488(14) .
C27 C28 1.403(15) .
C27 H27A 0.9300 .
C28 C29 1.396(14) .
C28 H28A 0.9300 .
C29 C30 1.386(12) .
C29 H29A 0.9300 .
C30 C32 1.489(12) .
C33 C38 1.361(12) .
C33 C34 1.413(12) .
C33 H33A 0.9300 .
C34 C35 1.362(12) .
C34 C39 1.478(13) .
C35 C36 1.402(14) .
C35 H35A 0.9300 .
C36 C37 1.404(15) .
C36 H36A 0.9300 .
C37 C38 1.362(13) .
C37 H37A 0.9300 .
C38 C40 1.521(12) .
C41 C46 1.340(14) .
C41 C42 1.440(13) .
C41 H41A 0.84(2) .
C42 C43 1.385(14) .
C42 C47 1.500(13) .
C43 C44 1.359(14) .
C43 H43A 0.9300 .
C44 C45 1.393(13) .
C44 H44A 0.9300 .
C45 C46 1.430(13) .
C45 H45A 0.9300 .
C46 C48 1.525(13) .
C49 C50 1.515(14) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.500(15) .
C50 H50A 0.9800 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.495(15) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.528(17) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.480(15) .
C55 H55A 0.9800 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.478(16) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.521(18) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 C61 1.499(19) .
C60 H60A 0.9800 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.533(16) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
