#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333847.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_4333847
loop_
_publ_author_name
'Li-Li Liang'
'Xin-Long Ni'
'Yi Zhao'
'Kai Chen'
'Xin Xiao'
'Yun-Qian Zhang'
'Carl Redshaw'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
_publ_section_title
;
 Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating
 Associated [CdCl4]2- and Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1909
_journal_page_last               1915
_journal_paper_doi               10.1021/ic302145j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 N28 O24 Ho2, CdCl4, 4Cl, 50(H2 O)'
_chemical_formula_sum            'C42 H162 Cd Cl8 Ho2 N28 O74'
_chemical_formula_weight         2969.86
_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                97.792(6)
_cell_angle_beta                 113.668(6)
_cell_angle_gamma                111.371(5)
_cell_formula_units_Z            2
_cell_length_a                   17.015(3)
_cell_length_b                   17.254(3)
_cell_length_c                   20.272(3)
_cell_measurement_temperature    223(2)
_cell_volume                     4790.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and 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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49406
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.8086
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         5.025
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         16479
_refine_ls_number_restraints     1367
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1152
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2888
_refine_ls_wR_factor_ref         0.3098
_reflns_number_gt                11555
_reflns_number_total             16479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_17.cif
_cod_data_source_block           p10
_cod_original_cell_volume        4791.1(12)
_cod_database_code               4333847
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
Cd1 Cd 0.23869(8) 0.04337(8) 0.38528(7) 0.0438(3) Uani 1 1 d .
Ho1 Ho 1.14217(3) 0.36362(3) 0.43677(3) 0.01991(19) Uani 1 1 d .
Ho2 Ho 0.35260(3) 0.04860(3) 0.11920(3) 0.02170(19) Uani 1 1 d .
O1W O 0.3758(7) 0.1101(6) 0.0308(5) 0.038(2) Uani 1 1 d U
O2W O 1.0884(6) 0.3490(6) 0.5251(5) 0.0302(19) Uani 1 1 d U
O3W O 0.2333(7) -0.0636(6) 0.1339(5) 0.038(2) Uani 1 1 d U
O4W O 0.3994(7) -0.0616(6) 0.1118(6) 0.041(2) Uani 1 1 d U
O5W O 1.2768(7) 0.4071(6) 0.4186(6) 0.040(2) Uani 1 1 d U
O6W O 0.9739(6) 0.3179(6) 0.3731(5) 0.034(2) Uani 1 1 d U
O7W O 0.5229(7) 0.1177(7) 0.1696(6) 0.044(2) Uani 1 1 d U
O8W O 0.7489(6) 0.6791(6) 0.4787(5) 0.036(2) Uani 1 1 d U
O9W O 0.2219(7) 0.0807(7) 0.0894(6) 0.050(3) Uani 1 1 d U
O10W O 1.1311(7) 0.4843(7) 0.4089(6) 0.044(2) Uani 1 1 d U
Cl1 Cl 0.7855(4) 0.4209(4) 0.3486(3) 0.0714(13) Uani 1 1 d .
Cl2 Cl 0.7205(4) 0.1668(4) 0.0928(4) 0.0884(17) Uani 1 1 d .
Cl3 Cl 0.3659(3) -0.0011(3) 0.4301(3) 0.0552(11) Uani 1 1 d .
Cl4 Cl 0.1644(3) 0.0007(3) 0.2459(2) 0.0522(10) Uani 1 1 d .
Cl5 Cl 0.3209(3) 0.2037(3) 0.4487(3) 0.0569(10) Uani 1 1 d .
Cl6 Cl 0.1098(3) -0.0277(3) 0.4157(2) 0.0584(12) Uani 1 1 d .
Cl7 Cl 0.6912(6) 0.7455(5) 0.4009(6) 0.126(3) Uani 1 1 d .
Cl8 Cl 0.5000 0.5000 0.5000 0.130(5) Uani 1 2 d S
Cl9 Cl 0.2095(5) 0.3454(5) 0.0365(5) 0.049(2) Uani 0.50 1 d P
C1 C 1.0194(8) 0.1344(8) 0.3562(7) 0.0233(6) Uani 1 1 d U
C2 C 0.9049(8) -0.0087(8) 0.3003(7) 0.0234(5) Uani 1 1 d U
H2 H 0.9112 -0.0580 0.3180 0.028 Uiso 1 1 calc R
C3 C 0.9538(8) 0.0125(8) 0.2496(7) 0.0233(5) Uani 1 1 d U
H3 H 0.9836 -0.0257 0.2436 0.028 Uiso 1 1 calc R
C4 C 0.7898(8) -0.0273(8) 0.1776(7) 0.0233(6) Uani 1 1 d U
C5 C 1.0940(8) 0.1577(8) 0.2729(6) 0.0237(6) Uani 1 1 d DU
H5A H 1.1504 0.2058 0.3184 0.028 Uiso 1 1 calc R
H5B H 1.1164 0.1206 0.2523 0.028 Uiso 1 1 calc R
C6 C 0.8852(8) 0.0062(8) 0.1120(7) 0.0233(6) Uani 1 1 d U
H6A H 0.8231 -0.0373 0.0679 0.028 Uiso 1 1 calc R
H6B H 0.9341 -0.0117 0.1132 0.028 Uiso 1 1 calc R
C7 C 1.0599(8) 0.2791(7) 0.2401(7) 0.0237(6) Uani 1 1 d DU
C8 C 1.0081(8) 0.1593(8) 0.1386(7) 0.0235(6) Uani 1 1 d U
H8 H 1.0485 0.1405 0.1232 0.028 Uiso 1 1 calc R
C9 C 0.9972(8) 0.2356(8) 0.1083(7) 0.0237(6) Uani 1 1 d U
H9 H 1.0371 0.2554 0.0836 0.028 Uiso 1 1 calc R
C10 C 0.8476(8) 0.1110(8) 0.0488(7) 0.0236(6) Uani 1 1 d U
C11 C 1.0502(8) 0.3933(8) 0.1812(7) 0.0245(6) Uani 1 1 d U
H11A H 1.0987 0.4308 0.2340 0.029 Uiso 1 1 calc R
H11B H 1.0798 0.4094 0.1492 0.029 Uiso 1 1 calc R
C12 C 0.8536(8) 0.2373(8) 0.0042(7) 0.0246(6) Uani 1 1 d U
H12A H 0.7930 0.1922 -0.0402 0.030 Uiso 1 1 calc R
H12B H 0.8980 0.2664 -0.0141 0.030 Uiso 1 1 calc R
C13 C 0.9628(8) 0.4679(8) 0.2066(7) 0.0251(6) Uani 1 1 d U
C14 C 0.9040(8) 0.3954(8) 0.0797(7) 0.0248(5) Uani 1 1 d U
H14 H 0.9383 0.4192 0.0519 0.030 Uiso 1 1 calc R
C15 C 0.8437(8) 0.4399(8) 0.0840(7) 0.0249(5) Uani 1 1 d U
H15 H 0.8456 0.4829 0.0561 0.030 Uiso 1 1 calc R
C16 C 0.7436(8) 0.2894(8) 0.0234(7) 0.0250(6) Uani 1 1 d U
C17 C 0.8712(8) 0.5504(8) 0.1993(7) 0.0250(6) Uani 1 1 d U
H17A H 0.8705 0.5908 0.1697 0.030 Uiso 1 1 calc R
H17B H 0.9248 0.5841 0.2515 0.030 Uiso 1 1 calc R
C18 C 0.6611(8) 0.3787(8) 0.0260(7) 0.0251(6) Uani 1 1 d U
H18A H 0.6685 0.4249 0.0023 0.030 Uiso 1 1 calc R
H18B H 0.6056 0.3239 -0.0131 0.030 Uiso 1 1 calc R
C19 C 0.7802(8) 0.5350(8) 0.2695(7) 0.0249(6) Uani 1 1 d U
C20 C 0.6868(8) 0.4915(8) 0.1372(7) 0.0250(5) Uani 1 1 d U
H20 H 0.6908 0.5348 0.1096 0.030 Uiso 1 1 calc R
C21 C 0.6235(8) 0.4900(8) 0.1751(7) 0.0249(5) Uani 1 1 d U
H21 H 0.5925 0.5286 0.1623 0.030 Uiso 1 1 calc R
C22 C 0.5629(8) 0.3482(8) 0.0890(7) 0.0251(6) Uani 1 1 d U
C23 C 0.6674(8) 0.5487(8) 0.3123(7) 0.0246(6) Uani 1 1 d U
H23A H 0.6262 0.5768 0.2928 0.030 Uiso 1 1 calc R
H23B H 0.7281 0.5932 0.3571 0.030 Uiso 1 1 calc R
C24 C 0.4682(8) 0.3659(8) 0.1516(7) 0.0245(6) Uani 1 1 d DU
H24A H 0.4434 0.4091 0.1461 0.029 Uiso 1 1 calc R
H24B H 0.4185 0.3103 0.1101 0.029 Uiso 1 1 calc R
C25 C 0.6588(8) 0.4656(8) 0.4028(7) 0.0241(6) Uani 1 1 d U
C26 C 0.5126(8) 0.4183(8) 0.2897(7) 0.0242(6) Uani 1 1 d U
H26 H 0.4763 0.4528 0.2782 0.029 Uiso 1 1 calc R
C27 C 0.4945(8) 0.3699(8) 0.3436(7) 0.0242(6) Uani 1 1 d U
H27 H 0.4484 0.3782 0.3582 0.029 Uiso 1 1 calc R
C28 C 0.4431(8) 0.2703(7) 0.2256(6) 0.0238(6) Uani 1 1 d DU
C29 C 0.6075(8) 0.3656(8) 0.4718(7) 0.0241(6) Uani 1 1 d U
H29A H 0.6687 0.4096 0.5165 0.029 Uiso 1 1 calc R
H29B H 0.5558 0.3573 0.4845 0.029 Uiso 1 1 calc R
C30 C 0.4218(7) 0.2433(6) 0.3396(6) 0.0233(6) Uani 1 1 d DU
H30A H 0.3511 0.2158 0.3154 0.028 Uiso 1 1 calc R
H30B H 0.4493 0.2883 0.3885 0.028 Uiso 1 1 calc R
C31 C 0.6954(8) 0.2826(8) 0.4822(7) 0.0241(6) Uani 1 1 d U
C32 C 0.5305(8) 0.2005(8) 0.4333(6) 0.0240(5) Uani 1 1 d DU
H32 H 0.5008 0.1997 0.4666 0.029 Uiso 1 1 calc R
C33 C 0.5772(8) 0.1367(8) 0.4415(7) 0.0241(5) Uani 1 1 d U
H33 H 0.5655 0.1045 0.4762 0.029 Uiso 1 1 calc R
C34 C 0.4647(8) 0.1021(7) 0.3162(6) 0.0240(6) Uani 1 1 d DU
C35 C 0.7570(8) 0.1729(8) 0.5112(7) 0.0239(6) Uani 1 1 d U
H35A H 0.8176 0.2272 0.5440 0.029 Uiso 1 1 calc R
H35B H 0.7429 0.1396 0.5440 0.029 Uiso 1 1 calc R
C36 C 0.5288(8) -0.0038(8) 0.3476(7) 0.0242(6) Uani 1 1 d U
H36A H 0.4739 -0.0407 0.2966 0.029 Uiso 1 1 calc R
H36B H 0.5191 -0.0333 0.3837 0.029 Uiso 1 1 calc R
C37 C 0.8581(8) 0.1463(8) 0.4620(7) 0.0239(6) Uani 1 1 d U
C38 C 0.7075(8) 0.0257(8) 0.4185(7) 0.0239(5) Uani 1 1 d U
H38 H 0.6931 -0.0044 0.4534 0.029 Uiso 1 1 calc R
C39 C 0.7651(8) -0.0044(8) 0.3913(7) 0.0237(5) Uani 1 1 d U
H39 H 0.7748 -0.0522 0.4096 0.028 Uiso 1 1 calc R
C40 C 0.6209(8) -0.0337(8) 0.2852(7) 0.0239(6) Uani 1 1 d U
C41 C 0.9433(8) 0.0746(8) 0.4305(7) 0.0236(6) Uani 1 1 d U
H41A H 0.9472 0.0247 0.4471 0.028 Uiso 1 1 calc R
H41B H 0.9984 0.1289 0.4709 0.028 Uiso 1 1 calc R
C42 C 0.7213(8) -0.0882(8) 0.2564(7) 0.0235(6) Uani 1 1 d U
H42A H 0.6626 -0.1180 0.2064 0.028 Uiso 1 1 calc R
H42B H 0.7330 -0.1335 0.2770 0.028 Uiso 1 1 calc R
N1 N 0.9509(7) 0.0681(6) 0.3612(5) 0.0234(6) Uani 1 1 d U
N2' N 0.6194(7) 0.0029(6) 0.3484(6) 0.0241(5) Uani 1 1 d U
N2 N 1.0255(6) 0.1051(6) 0.2947(5) 0.0233(6) Uani 1 1 d DU
N3 N 0.8049(7) -0.0339(6) 0.2473(5) 0.0235(6) Uani 1 1 d U
N4 N 0.8783(7) 0.0027(6) 0.1790(5) 0.0233(6) Uani 1 1 d U
N5 N 1.0530(7) 0.1937(6) 0.2178(5) 0.0238(6) Uani 1 1 d DU
N6 N 1.0289(7) 0.3039(6) 0.1764(5) 0.0240(6) Uani 1 1 d U
N7 N 0.9092(7) 0.0894(6) 0.1002(5) 0.0234(6) Uani 1 1 d U
N8 N 0.8949(7) 0.1948(6) 0.0543(6) 0.0240(6) Uani 1 1 d U
N9 N 0.9726(7) 0.4133(6) 0.1597(6) 0.0250(6) Uani 1 1 d U
N10 N 0.8866(7) 0.4816(7) 0.1660(6) 0.0250(6) Uani 1 1 d U
N11 N 0.8343(7) 0.3019(6) 0.0393(6) 0.0249(6) Uani 1 1 d U
N12 N 0.7469(7) 0.3669(7) 0.0517(6) 0.0251(6) Uani 1 1 d U
N13 N 0.7811(7) 0.5141(6) 0.2007(6) 0.0250(5) Uani 1 1 d U
N14 N 0.6883(7) 0.5172(6) 0.2533(6) 0.0249(6) Uani 1 1 d U
N15 N 0.6411(7) 0.4025(6) 0.0863(6) 0.0251(6) Uani 1 1 d U
N16 N 0.5529(6) 0.3962(6) 0.1435(6) 0.0250(6) Uani 1 1 d DU
N17 N 0.6188(7) 0.4765(6) 0.3350(6) 0.0244(6) Uani 1 1 d U
N18 N 0.5904(7) 0.4009(6) 0.4072(6) 0.0241(6) Uani 1 1 d U
N19 N 0.4839(7) 0.3522(6) 0.2228(6) 0.0241(6) Uani 1 1 d DU
N20 N 0.4552(7) 0.2828(6) 0.2895(5) 0.0240(6) Uani 1 1 d DU
N21 N 0.6113(7) 0.2865(6) 0.4575(6) 0.0241(6) Uani 1 1 d U
N22 N 0.6779(7) 0.1966(6) 0.4740(5) 0.0241(6) Uani 1 1 d U
N23 N 0.4564(6) 0.1763(5) 0.3507(5) 0.0243(6) Uani 1 1 d DU
N24 N 0.5294(6) 0.0788(6) 0.3667(5) 0.0241(6) Uani 1 1 d DU
N25 N 0.7707(7) 0.1206(6) 0.4577(5) 0.0239(5) Uani 1 1 d U
N26 N 0.8550(7) 0.0751(6) 0.4211(6) 0.0237(5) Uani 1 1 d U
N28 N 0.7070(7) -0.0329(6) 0.3080(5) 0.0237(5) Uani 1 1 d U
O1 O 1.0719(6) 0.2112(6) 0.4045(5) 0.032(2) Uani 1 1 d U
O2 O 1.0931(5) 0.3275(5) 0.3051(4) 0.0194(16) Uani 1 1 d U
O3 O 1.0150(6) 0.4996(6) 0.2772(5) 0.036(2) Uani 1 1 d U
O4 O 0.8499(7) 0.5609(6) 0.3323(5) 0.039(2) Uani 1 1 d U
O5 O 0.7443(6) 0.5097(5) 0.4525(5) 0.0248(18) Uani 1 1 d U
O6 O 0.7763(6) 0.3432(6) 0.5085(5) 0.033(2) Uani 1 1 d U
O7 O 0.9267(7) 0.2179(6) 0.5022(5) 0.039(2) Uani 1 1 d U
O8 O 0.7126(6) -0.0468(6) 0.1234(5) 0.0295(19) Uani 1 1 d U
O9 O 0.7605(5) 0.0600(5) 0.0034(5) 0.0242(17) Uani 1 1 d U
O10 O 0.6693(7) 0.2173(7) -0.0132(6) 0.048(3) Uani 1 1 d U
O11 O 0.5055(7) 0.2705(7) 0.0486(6) 0.043(2) Uani 1 1 d U
O12 O 0.4082(5) 0.2006(5) 0.1773(4) 0.0229(17) Uani 1 1 d U
O13 O 0.4143(6) 0.0583(6) 0.2465(5) 0.035(2) Uani 1 1 d U
O14 O 0.5547(7) -0.0655(6) 0.2196(5) 0.038(2) Uani 1 1 d U
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'
Cl Cl 0.1484 0.1585 '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'
Ho Ho -0.2175 4.6783 '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
Cl3 Cd1 Cl4 107.50(15) . .
Cl3 Cd1 Cl6 113.86(14) . .
Cl4 Cd1 Cl6 107.43(15) . .
Cl3 Cd1 Cl5 105.02(16) . .
Cl4 Cd1 Cl5 113.10(15) . .
Cl6 Cd1 Cl5 110.03(16) . .
O10W Ho1 O2W 104.1(3) . .
O10W Ho1 O1 148.0(3) . .
O2W Ho1 O1 81.1(3) . .
O10W Ho1 O5W 86.7(4) . .
O2W Ho1 O5W 145.5(3) . .
O1 Ho1 O5W 107.1(3) . .
O10W Ho1 O2 76.4(3) . .
O2W Ho1 O2 144.5(3) . .
O1 Ho1 O2 81.6(3) . .
O5W Ho1 O2 69.6(3) . .
O10W Ho1 O6W 76.0(3) . .
O2W Ho1 O6W 71.8(3) . .
O1 Ho1 O6W 75.7(3) . .
O5W Ho1 O6W 142.5(3) . .
O2 Ho1 O6W 74.0(3) . .
O10W Ho1 O5 71.3(3) . 2_766
O2W Ho1 O5 73.3(3) . 2_766
O1 Ho1 O5 138.6(3) . 2_766
O5W Ho1 O5 79.7(3) . 2_766
O2 Ho1 O5 136.2(3) . 2_766
O6W Ho1 O5 123.6(3) . 2_766
O10W Ho1 O8W 142.1(3) . 2_766
O2W Ho1 O8W 79.4(3) . 2_766
O1 Ho1 O8W 69.8(3) . 2_766
O5W Ho1 O8W 72.7(3) . 2_766
O2 Ho1 O8W 122.4(3) . 2_766
O6W Ho1 O8W 137.9(3) . 2_766
O5 Ho1 O8W 73.9(3) 2_766 2_766
O1W Ho2 O13 146.7(3) . .
O1W Ho2 O4W 104.2(3) . .
O13 Ho2 O4W 82.4(3) . .
O1W Ho2 O9W 86.9(4) . .
O13 Ho2 O9W 106.0(4) . .
O4W Ho2 O9W 145.9(3) . .
O1W Ho2 O12 76.6(3) . .
O13 Ho2 O12 79.6(3) . .
O4W Ho2 O12 144.5(3) . .
O9W Ho2 O12 69.2(3) . .
O1W Ho2 O7W 75.6(3) . .
O13 Ho2 O7W 75.6(3) . .
O4W Ho2 O7W 72.2(3) . .
O9W Ho2 O7W 141.8(4) . .
O12 Ho2 O7W 73.7(3) . .
O1W Ho2 O9 72.6(3) . 2_655
O13 Ho2 O9 139.0(3) . 2_655
O4W Ho2 O9 73.0(3) . 2_655
O9W Ho2 O9 80.1(3) . 2_655
O12 Ho2 O9 137.2(3) . 2_655
O7W Ho2 O9 124.4(3) . 2_655
O1W Ho2 O3W 142.3(3) . .
O13 Ho2 O3W 70.8(3) . .
O4W Ho2 O3W 79.7(3) . .
O9W Ho2 O3W 72.5(3) . .
O12 Ho2 O3W 121.7(3) . .
O7W Ho2 O3W 138.4(3) . .
O9 Ho2 O3W 72.9(3) 2_655 .
O1 C1 N2 125.7(10) . .
O1 C1 N1 124.4(11) . .
N2 C1 N1 109.8(10) . .
N1 C2 N3 114.7(10) . .
N1 C2 C3 106.2(9) . .
N3 C2 C3 101.8(9) . .
N1 C2 H2 111.2 . .
N3 C2 H2 111.2 . .
C3 C2 H2 111.2 . .
N4 C3 N2 113.1(10) . .
N4 C3 C2 104.5(9) . .
N2 C3 C2 99.7(9) . .
N4 C3 H3 112.8 . .
N2 C3 H3 112.8 . .
C2 C3 H3 112.8 . .
O8 C4 N3 126.2(10) . .
O8 C4 N4 126.1(11) . .
N3 C4 N4 107.7(9) . .
N5 C5 N2 112.3(9) . .
N5 C5 H5A 109.1 . .
N2 C5 H5A 109.1 . .
N5 C5 H5B 109.1 . .
N2 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
N4 C6 N7 116.2(10) . .
N4 C6 H6A 108.2 . .
N7 C6 H6A 108.2 . .
N4 C6 H6B 108.2 . .
N7 C6 H6B 108.2 . .
H6A C6 H6B 107.4 . .
O2 C7 N6 123.3(10) . .
O2 C7 N5 127.6(10) . .
N6 C7 N5 108.9(9) . .
N5 C8 N7 116.5(9) . .
N5 C8 C9 106.0(9) . .
N7 C8 C9 102.8(9) . .
N5 C8 H8 110.3 . .
N7 C8 H8 110.3 . .
C9 C8 H8 110.3 . .
N6 C9 N8 115.1(10) . .
N6 C9 C8 103.1(9) . .
N8 C9 C8 102.3(9) . .
N6 C9 H9 111.8 . .
N8 C9 H9 111.8 . .
C8 C9 H9 111.8 . .
O9 C10 N8 125.7(11) . .
O9 C10 N7 124.9(11) . .
N8 C10 N7 109.5(10) . .
N9 C11 N6 117.1(9) . .
N9 C11 H11A 108.0 . .
N6 C11 H11A 108.0 . .
N9 C11 H11B 108.0 . .
N6 C11 H11B 108.0 . .
H11A C11 H11B 107.3 . .
N8 C12 N11 114.1(10) . .
N8 C12 H12A 108.7 . .
N11 C12 H12A 108.7 . .
N8 C12 H12B 108.7 . .
N11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
O3 C13 N9 124.8(11) . .
O3 C13 N10 125.0(12) . .
N9 C13 N10 110.2(10) . .
N11 C14 N9 113.1(10) . .
N11 C14 C15 104.6(9) . .
N9 C14 C15 105.0(10) . .
N11 C14 H14 111.3 . .
N9 C14 H14 111.3 . .
C15 C14 H14 111.3 . .
N12 C15 N10 111.8(9) . .
N12 C15 C14 103.8(10) . .
N10 C15 C14 102.9(9) . .
N12 C15 H15 112.5 . .
N10 C15 H15 112.5 . .
C14 C15 H15 112.5 . .
O10 C16 N12 125.6(11) . .
O10 C16 N11 124.4(12) . .
N12 C16 N11 110.0(10) . .
N10 C17 N13 111.2(9) . .
N10 C17 H17A 109.4 . .
N13 C17 H17A 109.4 . .
N10 C17 H17B 109.4 . .
N13 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
N15 C18 N12 113.5(10) . .
N15 C18 H18A 108.9 . .
N12 C18 H18A 108.9 . .
N15 C18 H18B 108.9 . .
N12 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 127.0(11) . .
O4 C19 N13 124.4(11) . .
N14 C19 N13 108.5(10) . .
N15 C20 N13 111.6(10) . .
N15 C20 C21 104.9(9) . .
N13 C20 C21 104.2(9) . .
N15 C20 H20 111.9 . .
N13 C20 H20 111.9 . .
C21 C20 H20 111.9 . .
N14 C21 N16 113.0(10) . .
N14 C21 C20 103.8(9) . .
N16 C21 C20 101.5(9) . .
N14 C21 H21 112.6 . .
N16 C21 H21 112.6 . .
C20 C21 H21 112.6 . .
O11 C22 N15 127.8(12) . .
O11 C22 N16 124.1(10) . .
N15 C22 N16 108.1(10) . .
N14 C23 N17 111.8(10) . .
N14 C23 H23A 109.3 . .
N17 C23 H23A 109.3 . .
N14 C23 H23B 109.3 . .
N17 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
N19 C24 N16 114.0(9) . .
N19 C24 H24A 108.8 . .
N16 C24 H24A 108.8 . .
N19 C24 H24B 108.8 . .
N16 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O5 C25 N18 126.5(11) . .
O5 C25 N17 125.0(10) . .
N18 C25 N17 108.4(10) . .
N19 C26 N17 113.8(10) . .
N19 C26 C27 106.0(9) . .
N17 C26 C27 101.6(9) . .
N19 C26 H26 111.7 . .
N17 C26 H26 111.7 . .
C27 C26 H26 111.7 . .
N18 C27 N20 114.4(10) . .
N18 C27 C26 103.8(9) . .
N20 C27 C26 93.8(9) . .
N18 C27 H27 114.2 . .
N20 C27 H27 114.2 . .
C26 C27 H27 114.2 . .
N20 C28 O12 127.6(10) . .
N20 C28 N19 103.8(9) . .
O12 C28 N19 128.4(10) . .
N21 C29 N18 114.3(10) . .
N21 C29 H29A 108.7 . .
N18 C29 H29A 108.7 . .
N21 C29 H29B 108.7 . .
N18 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N20 C30 N23 105.4(7) . .
N20 C30 H30A 110.7 . .
N23 C30 H30A 110.7 . .
N20 C30 H30B 110.7 . .
N23 C30 H30B 110.7 . .
H30A C30 H30B 108.8 . .
O6 C31 N21 127.8(11) . .
O6 C31 N22 122.8(11) . .
N21 C31 N22 109.3(10) . .
N21 C32 N23 109.8(9) . .
N21 C32 C33 103.9(9) . .
N23 C32 C33 110.3(9) . .
N21 C32 H32 110.9 . .
N23 C32 H32 110.9 . .
C33 C32 H32 110.9 . .
N24 C33 N22 117.7(10) . .
N24 C33 C32 103.1(9) . .
N22 C33 C32 102.1(9) . .
N24 C33 H33 111.0 . .
N22 C33 H33 111.0 . .
C32 C33 H33 111.0 . .
O13 C34 N24 121.1(10) . .
O13 C34 N23 123.2(10) . .
N24 C34 N23 115.6(9) . .
N25 C35 N22 114.1(9) . .
N25 C35 H35A 108.7 . .
N22 C35 H35A 108.7 . .
N25 C35 H35B 108.7 . .
N22 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N24 C36 N2' 114.0(9) . .
N24 C36 H36A 108.7 . .
N2' C36 H36A 108.7 . .
N24 C36 H36B 108.7 . .
N2' C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
O7 C37 N25 123.7(12) . .
O7 C37 N26 128.7(11) . .
N25 C37 N26 107.1(10) . .
N2' C38 N25 114.5(10) . .
N2' C38 C39 104.0(9) . .
N25 C38 C39 103.4(9) . .
N2' C38 H38 111.5 . .
N25 C38 H38 111.5 . .
C39 C38 H38 111.5 . .
N26 C39 N28 112.4(9) . .
N26 C39 C38 103.3(10) . .
N28 C39 C38 103.0(9) . .
N26 C39 H39 112.5 . .
N28 C39 H39 112.5 . .
C38 C39 H39 112.5 . .
O14 C40 N28 125.4(12) . .
O14 C40 N2' 126.6(11) . .
N28 C40 N2' 108.0(10) . .
N26 C41 N1 113.2(9) . .
N26 C41 H41A 108.9 . .
N1 C41 H41A 108.9 . .
N26 C41 H41B 108.9 . .
N1 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
N28 C42 N3 110.8(9) . .
N28 C42 H42A 109.5 . .
N3 C42 H42A 109.5 . .
N28 C42 H42B 109.5 . .
N3 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
C1 N1 C2 111.7(10) . .
C1 N1 C41 121.8(10) . .
C2 N1 C41 125.3(9) . .
C40 N2' C38 111.9(10) . .
C40 N2' C36 123.1(9) . .
C38 N2' C36 122.9(9) . .
C1 N2 C5 124.9(10) . .
C1 N2 C3 112.5(9) . .
C5 N2 C3 122.6(9) . .
C4 N3 C2 113.7(9) . .
C4 N3 C42 119.5(9) . .
C2 N3 C42 124.1(9) . .
C4 N4 C6 121.6(9) . .
C4 N4 C3 112.2(9) . .
C6 N4 C3 125.3(9) . .
C8 N5 C5 128.7(10) . .
C8 N5 C7 110.1(9) . .
C5 N5 C7 121.0(10) . .
C7 N6 C11 122.4(10) . .
C7 N6 C9 111.3(10) . .
C11 N6 C9 124.4(10) . .
C10 N7 C6 125.9(10) . .
C10 N7 C8 111.9(9) . .
C6 N7 C8 121.9(10) . .
C10 N8 C12 124.4(10) . .
C10 N8 C9 113.1(10) . .
C12 N8 C9 121.8(9) . .
C13 N9 C11 125.3(10) . .
C13 N9 C14 109.8(10) . .
C11 N9 C14 123.3(10) . .
C13 N10 C17 121.6(10) . .
C13 N10 C15 111.7(10) . .
C17 N10 C15 124.2(10) . .
C16 N11 C12 124.0(10) . .
C16 N11 C14 110.0(10) . .
C12 N11 C14 124.2(9) . .
C16 N12 C18 121.7(10) . .
C16 N12 C15 111.2(9) . .
C18 N12 C15 122.9(10) . .
C19 N13 C17 120.0(9) . .
C19 N13 C20 109.3(9) . .
C17 N13 C20 124.8(9) . .
C19 N14 C21 113.8(10) . .
C19 N14 C23 121.4(10) . .
C21 N14 C23 122.5(10) . .
C22 N15 C18 122.0(10) . .
C22 N15 C20 112.8(10) . .
C18 N15 C20 123.5(9) . .
C22 N16 C24 123.8(10) . .
C22 N16 C21 112.4(9) . .
C24 N16 C21 121.3(10) . .
C25 N17 C23 125.0(10) . .
C25 N17 C26 112.6(9) . .
C23 N17 C26 121.3(9) . .
C25 N18 C27 113.2(10) . .
C25 N18 C29 124.6(10) . .
C27 N18 C29 122.2(9) . .
C28 N19 C26 111.9(9) . .
C28 N19 C24 120.6(9) . .
C26 N19 C24 124.3(9) . .
C28 N20 C27 124.0(9) . .
C28 N20 C30 144.6(10) . .
C27 N20 C30 88.5(7) . .
C31 N21 C29 122.3(10) . .
C31 N21 C32 111.6(10) . .
C29 N21 C32 124.2(10) . .
C31 N22 C33 112.9(10) . .
C31 N22 C35 122.0(9) . .
C33 N22 C35 123.7(9) . .
C34 N23 C30 147.7(9) . .
C34 N23 C32 99.8(8) . .
C30 N23 C32 111.3(8) . .
C34 N24 C33 111.1(10) . .
C34 N24 C36 123.3(9) . .
C33 N24 C36 124.0(10) . .
C37 N25 C35 121.1(10) . .
C37 N25 C38 112.5(10) . .
C35 N25 C38 122.2(9) . .
C37 N26 C41 120.1(9) . .
C37 N26 C39 113.3(9) . .
C41 N26 C39 123.2(10) . .
C40 N28 C39 112.6(10) . .
C40 N28 C42 120.4(10) . .
C39 N28 C42 122.4(10) . .
C1 O1 Ho1 151.9(8) . .
C7 O2 Ho1 156.5(7) . .
C25 O5 Ho1 145.6(8) . 2_766
C10 O9 Ho2 145.4(8) . 2_655
C28 O12 Ho2 160.6(7) . .
C34 O13 Ho2 151.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl3 2.433(4) .
Cd1 Cl4 2.452(4) .
Cd1 Cl6 2.454(4) .
Cd1 Cl5 2.456(5) .
Ho1 O10W 2.283(10) .
Ho1 O2W 2.318(8) .
Ho1 O1 2.321(9) .
Ho1 O5W 2.334(9) .
Ho1 O2 2.364(7) .
Ho1 O6W 2.366(9) .
Ho1 O5 2.379(8) 2_766
Ho1 O8W 2.387(9) 2_766
Ho2 O1W 2.296(9) .
Ho2 O13 2.318(9) .
Ho2 O4W 2.322(10) .
Ho2 O9W 2.352(11) .
Ho2 O12 2.372(8) .
Ho2 O7W 2.374(10) .
Ho2 O9 2.380(8) 2_655
Ho2 O3W 2.395(9) .
O8W Ho1 2.387(9) 2_766
C1 O1 1.263(15) .
C1 N2 1.338(15) .
C1 N1 1.354(15) .
C2 N1 1.386(15) .
C2 N3 1.451(14) .
C2 C3 1.565(16) .
C2 H2 0.9900 .
C3 N4 1.423(15) .
C3 N2 1.471(15) .
C3 H3 0.9900 .
C4 O8 1.210(14) .
C4 N3 1.360(15) .
C4 N4 1.390(14) .
C5 N5 1.414(12) .
C5 N2 1.459(12) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.417(15) .
C6 N7 1.425(15) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.230(14) .
C7 N6 1.377(15) .
C7 N5 1.428(12) .
C8 N5 1.392(15) .
C8 N7 1.451(14) .
C8 C9 1.566(17) .
C8 H8 0.9900 .
C9 N6 1.443(15) .
C9 N8 1.447(14) .
C9 H9 0.9900 .
C10 O9 1.245(14) .
C10 N8 1.337(15) .
C10 N7 1.355(16) .
C11 N9 1.401(16) .
C11 N6 1.429(16) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.437(16) .
C12 N11 1.447(15) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.245(15) .
C13 N9 1.349(16) .
C13 N10 1.354(15) .
C14 N11 1.466(15) .
C14 N9 1.473(15) .
C14 C15 1.508(18) .
C14 H14 0.9900 .
C15 N12 1.459(14) .
C15 N10 1.461(16) .
C15 H15 0.9900 .
C16 O10 1.243(15) .
C16 N12 1.353(16) .
C16 N11 1.368(15) .
C17 N10 1.443(15) .
C17 N13 1.444(15) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.441(15) .
C18 N12 1.443(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.213(15) .
C19 N14 1.363(15) .
C19 N13 1.402(15) .
C20 N15 1.443(16) .
C20 N13 1.461(15) .
C20 C21 1.549(16) .
C20 H20 0.9900 .
C21 N14 1.403(15) .
C21 N16 1.469(15) .
C21 H21 0.9900 .
C22 O11 1.237(15) .
C22 N15 1.346(14) .
C22 N16 1.393(15) .
C23 N14 1.468(16) .
C23 N17 1.469(15) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.428(14) .
C24 N16 1.429(12) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.232(14) .
C25 N18 1.332(15) .
C25 N17 1.341(15) .
C26 N19 1.422(16) .
C26 N17 1.488(14) .
C26 C27 1.522(16) .
C26 H26 0.9900 .
C27 N18 1.449(15) .
C27 N20 1.463(15) .
C27 H27 0.9900 .
C28 N20 1.203(12) .
C28 O12 1.203(13) .
C28 N19 1.350(10) .
C29 N21 1.387(16) .
C29 N18 1.487(15) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.4784(10) .
C30 N23 1.4815(10) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.218(14) .
C31 N21 1.345(15) .
C31 N22 1.373(16) .
C32 N21 1.452(14) .
C32 N23 1.517(12) .
C32 C33 1.567(17) .
C32 H32 0.9900 .
C33 N24 1.402(15) .
C33 N22 1.434(14) .
C33 H33 0.9900 .
C34 O13 1.251(14) .
C34 N24 1.396(12) .
C34 N23 1.455(12) .
C35 N25 1.463(15) .
C35 N22 1.490(15) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.421(15) .
C36 N2' 1.495(15) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.209(14) .
C37 N25 1.349(15) .
C37 N26 1.358(15) .
C38 N2' 1.460(15) .
C38 N25 1.465(15) .
C38 C39 1.503(17) .
C38 H38 0.9900 .
C39 N26 1.446(14) .
C39 N28 1.467(15) .
C39 H39 0.9900 .
C40 O14 1.219(14) .
C40 N28 1.341(15) .
C40 N2' 1.364(16) .
C41 N26 1.439(15) .
C41 N1 1.455(15) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N28 1.473(15) .
C42 N3 1.490(14) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 Ho1 2.379(8) 2_766
O9 Ho2 2.380(8) 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.016 0.000 1583 862 ' '
2 0.000 0.500 0.500 48 23 ' '
3 0.251 0.785 0.730 90 45 ' '
4 0.501 1.000 1.001 48 29 ' '
5 0.750 0.216 0.270 90 47 ' '
