#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:31:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210772.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_7210772
loop_
_publ_author_name
'Liang, Li-Li'
'Zhao, Yi'
'Zhang, Yun-Qian'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Liu, Jing-Xin'
_publ_section_title
;
 Coordination nanotubes self-assembled from cucurbit[7]uril and lanthanide
 cations
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3943
_journal_paper_doi               10.1039/c3ce40147b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C42 H124 Cl10 N28 O55 Pr2 Zn2'
_chemical_formula_weight         2668.75
_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                98.015(3)
_cell_angle_beta                 112.613(3)
_cell_angle_gamma                109.997(3)
_cell_formula_units_Z            2
_cell_length_a                   16.8979(14)
_cell_length_b                   17.2593(15)
_cell_length_c                   20.3082(17)
_cell_measurement_temperature    223(2)
_cell_volume                     4880.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50292
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.6971
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         16931
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1997P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                13322
_reflns_number_total             16931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4880.8(7)
_cod_database_code               7210772
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
Cl9 Cl 1.0000 0.0000 0.0000 0.114(2) Uani 1 2 d SU
Cl10 Cl 0.3217(4) 0.3017(4) -0.1105(3) 0.0566(14) Uani 0.50 1 d P
Cl11 Cl 0.4893(5) 0.5413(5) 0.4813(4) 0.110(3) Uani 0.50 1 d PU
Cl12 Cl 0.6648(7) 0.3130(8) 0.2721(7) 0.135(4) Uani 0.50 1 d PU
Cl1 Cl 0.19556(18) 0.31327(16) 0.06100(13) 0.0438(5) Uani 1 1 d .
Cl2 Cl 0.13931(16) 0.49778(17) 0.07437(16) 0.0487(6) Uani 1 1 d .
Cl3 Cl 0.32381(18) 0.49554(16) 0.24252(13) 0.0439(5) Uani 1 1 d .
Cl4 Cl 0.37642(16) 0.5250(2) 0.08559(14) 0.0523(7) Uani 1 1 d .
Cl5 Cl 1.2707(3) 0.2217(3) 0.3781(4) 0.133(2) Uani 1 1 d D
Cl6 Cl 1.4057(3) 0.1126(4) 0.4865(3) 0.138(2) Uani 1 1 d D
Cl7 Cl 1.2092(7) 0.1271(8) 0.5150(4) 0.229(5) Uani 1 1 d D
Cl8 Cl 1.1364(6) -0.0199(3) 0.3526(5) 0.165(6) Uani 0.50 1 d PD
Cl8' Cl 1.4125(11) 0.3091(7) 0.5997(8) 0.157(5) Uani 0.50 1 d P
Zn1 Zn 0.26032(7) 0.45905(7) 0.11598(6) 0.0349(3) Uani 1 1 d .
Zn2 Zn 1.2600(2) 0.1109(2) 0.42814(19) 0.0852(10) Uani 0.50 1 d PD
Zn2' Zn 1.3217(4) 0.1921(3) 0.4932(3) 0.1068(13) Uani 0.50 1 d P
O1W O 1.1467(4) 0.3697(4) 0.4800(3) 0.0422(15) Uani 1 1 d .
O2W O 1.2797(4) 0.4163(5) 0.4120(4) 0.056(2) Uani 1 1 d .
O3W O 1.2691(4) 0.5617(4) 0.3655(3) 0.0440(16) Uani 1 1 d .
O4W O 1.1101(4) 0.5837(4) 0.3697(3) 0.0379(14) Uani 1 1 d .
O5W O 1.0826(5) 0.5034(5) 0.4770(4) 0.0510(18) Uani 1 1 d .
O6W O 0.9691(4) 0.3849(5) 0.3340(4) 0.0486(17) Uani 1 1 d .
O7W O 0.5327(5) 0.1775(5) 0.1264(4) 0.0539(19) Uani 1 1 d .
O8W O 0.4010(4) 0.1741(4) -0.0402(3) 0.0402(15) Uani 1 1 d .
O9W O 0.4193(5) 0.0293(4) 0.0044(4) 0.0531(18) Uani 1 1 d .
O10W O 0.3449(4) -0.0018(4) 0.1051(3) 0.0370(14) Uani 1 1 d .
O11W O 0.2212(4) 0.0968(5) 0.0853(4) 0.0511(18) Uani 1 1 d .
O12W O 0.2415(4) 0.1789(4) -0.0220(3) 0.0326(13) Uani 1 1 d .
Pr1 Pr 1.14480(3) 0.45752(3) 0.39170(2) 0.02380(17) Uani 1 1 d .
Pr2 Pr 0.35784(3) 0.12437(3) 0.05628(2) 0.02064(16) Uani 1 1 d .
C1 C 1.0596(5) 0.2328(5) 0.2769(4) 0.0254(17) Uani 1 1 d .
C2 C 0.9951(5) 0.0858(5) 0.2168(4) 0.0221(15) Uani 1 1 d .
H2 H 1.0329 0.0522 0.2293 0.027 Uiso 1 1 calc R
C3 C 1.0158(5) 0.1372(5) 0.1639(4) 0.0201(15) Uani 1 1 d .
H3 H 1.0600 0.1250 0.1480 0.024 Uiso 1 1 calc R
C4 C 0.8550(5) 0.0420(4) 0.1057(4) 0.0187(15) Uani 1 1 d .
C5 C 1.1032(4) 0.2981(4) 0.1891(4) 0.0254(7) Uani 1 1 d D
H5A H 1.1259 0.2781 0.1555 0.030 Uiso 1 1 calc R
H5B H 1.1588 0.3425 0.2344 0.030 Uiso 1 1 calc R
C6 C 0.9056(5) 0.1385(4) 0.0355(3) 0.0254(7) Uani 1 1 d D
H6A H 0.8468 0.0945 -0.0077 0.030 Uiso 1 1 calc R
H6B H 0.9581 0.1457 0.0236 0.030 Uiso 1 1 calc R
C7 C 1.0338(5) 0.4042(5) 0.1872(4) 0.0237(16) Uani 1 1 d .
C8 C 0.9783(5) 0.3040(5) 0.0726(4) 0.0217(15) Uani 1 1 d .
H8 H 1.0128 0.3055 0.0426 0.026 Uiso 1 1 calc R
C9 C 0.9300(5) 0.3663(5) 0.0620(4) 0.0215(15) Uani 1 1 d .
H9 H 0.9433 0.3986 0.0280 0.026 Uiso 1 1 calc R
C10 C 0.8144(5) 0.2249(5) 0.0208(4) 0.0230(16) Uani 1 1 d .
C11 C 0.9651(5) 0.5061(4) 0.1529(4) 0.0254(7) Uani 1 1 d D
H11A H 1.0172 0.5436 0.2027 0.030 Uiso 1 1 calc R
H11B H 0.9744 0.5345 0.1162 0.030 Uiso 1 1 calc R
C12 C 0.7533(5) 0.3349(5) -0.0087(4) 0.0197(15) Uani 1 1 d .
H12A H 0.7714 0.3708 -0.0385 0.024 Uiso 1 1 calc R
H12B H 0.6949 0.2828 -0.0431 0.024 Uiso 1 1 calc R
C13 C 0.8702(5) 0.5337(5) 0.2108(5) 0.0265(17) Uani 1 1 d .
C14 C 0.7934(5) 0.4765(5) 0.0814(4) 0.0216(15) Uani 1 1 d .
H14 H 0.8091 0.5074 0.0474 0.026 Uiso 1 1 calc R
C15 C 0.7293(5) 0.5037(5) 0.1064(4) 0.0214(15) Uani 1 1 d .
H15 H 0.7172 0.5498 0.0863 0.026 Uiso 1 1 calc R
C16 C 0.6457(5) 0.3565(5) 0.0367(4) 0.0196(15) Uani 1 1 d .
C17 C 0.7607(5) 0.5840(5) 0.2343(4) 0.0254(7) Uani 1 1 d .
H17A H 0.7449 0.6265 0.2115 0.030 Uiso 1 1 calc R
H17B H 0.8173 0.6162 0.2832 0.030 Uiso 1 1 calc R
C18 C 0.5531(5) 0.4239(5) 0.0675(4) 0.0217(15) Uani 1 1 d .
H18A H 0.5491 0.4747 0.0527 0.026 Uiso 1 1 calc R
H18B H 0.5003 0.3721 0.0268 0.026 Uiso 1 1 calc R
C19 C 0.6959(5) 0.5261(5) 0.3153(4) 0.0232(16) Uani 1 1 d .
C20 C 0.5838(5) 0.5052(5) 0.1957(4) 0.0203(15) Uani 1 1 d .
H20 H 0.5734 0.5529 0.1774 0.024 Uiso 1 1 calc R
C21 C 0.5330(5) 0.4789(5) 0.2444(4) 0.0214(15) Uani 1 1 d .
H21 H 0.4998 0.5147 0.2503 0.026 Uiso 1 1 calc R
C22 C 0.4750(5) 0.3599(5) 0.1390(4) 0.0209(15) Uani 1 1 d .
C23 C 0.5994(5) 0.4859(4) 0.3819(3) 0.0254(7) Uani 1 1 d D
H23A H 0.6584 0.5287 0.4256 0.030 Uiso 1 1 calc R
H23B H 0.5481 0.5016 0.3798 0.030 Uiso 1 1 calc R
C24 C 0.4012(4) 0.3342(5) 0.2225(4) 0.0254(7) Uani 1 1 d D
H24A H 0.3767 0.3696 0.2433 0.030 Uiso 1 1 calc R
H24B H 0.3472 0.2875 0.1779 0.030 Uiso 1 1 calc R
C25 C 0.6412(5) 0.3832(5) 0.4447(4) 0.0216(16) Uani 1 1 d .
C26 C 0.4817(5) 0.3329(5) 0.3555(4) 0.0231(16) Uani 1 1 d .
H26 H 0.4388 0.3511 0.3688 0.028 Uiso 1 1 calc R
C27 C 0.4954(5) 0.2591(5) 0.3863(4) 0.0243(16) Uani 1 1 d .
H27 H 0.4545 0.2381 0.4102 0.029 Uiso 1 1 calc R
C28 C 0.4377(5) 0.2154(5) 0.2578(4) 0.0226(16) Uani 1 1 d .
C29 C 0.6388(5) 0.2575(5) 0.4927(4) 0.0254(16) Uani 1 1 d .
H29A H 0.6971 0.3025 0.5356 0.030 Uiso 1 1 calc R
H29B H 0.5949 0.2295 0.5117 0.030 Uiso 1 1 calc R
C30 C 0.4494(5) 0.1027(4) 0.3174(4) 0.0215(15) Uani 1 1 d .
H30A H 0.4182 0.0875 0.3487 0.026 Uiso 1 1 calc R
H30B H 0.4045 0.0650 0.2657 0.026 Uiso 1 1 calc R
C31 C 0.7515(6) 0.2048(5) 0.4785(4) 0.0268(17) Uani 1 1 d .
C32 C 0.5934(5) 0.1022(4) 0.4211(4) 0.0232(16) Uani 1 1 d .
H32 H 0.5577 0.0794 0.4483 0.028 Uiso 1 1 calc R
C33 C 0.6553(5) 0.0569(5) 0.4181(4) 0.0230(16) Uani 1 1 d .
H33 H 0.6525 0.0150 0.4468 0.028 Uiso 1 1 calc R
C34 C 0.5429(6) 0.0312(5) 0.2950(4) 0.0277(17) Uani 1 1 d .
C35 C 0.8350(6) 0.1136(6) 0.4770(4) 0.0301(18) Uani 1 1 d .
H35A H 0.8266 0.0663 0.4991 0.036 Uiso 1 1 calc R
H35B H 0.8883 0.1662 0.5165 0.036 Uiso 1 1 calc R
C36 C 0.6376(6) -0.0523(5) 0.3095(5) 0.0289(17) Uani 1 1 d .
H36A H 0.5850 -0.0882 0.2595 0.035 Uiso 1 1 calc R
H36B H 0.6416 -0.0897 0.3417 0.035 Uiso 1 1 calc R
C37 C 0.9347(6) 0.1481(5) 0.4137(4) 0.0274(17) Uani 1 1 d .
C38 C 0.8190(6) 0.0071(5) 0.3681(4) 0.0270(17) Uani 1 1 d .
H38 H 0.8176 -0.0360 0.3957 0.032 Uiso 1 1 calc R
C39 C 0.8831(5) 0.0120(5) 0.3306(4) 0.0212(15) Uani 1 1 d .
H39 H 0.9172 -0.0246 0.3435 0.025 Uiso 1 1 calc R
C40 C 0.7298(6) -0.0348(5) 0.2380(4) 0.0283(17) Uani 1 1 d .
C41 C 1.0350(5) 0.1371(5) 0.3538(4) 0.0251(16) Uani 1 1 d .
H41A H 1.0611 0.0943 0.3590 0.030 Uiso 1 1 calc R
H41B H 1.0820 0.1913 0.3944 0.030 Uiso 1 1 calc R
C42 C 0.8447(6) -0.0412(5) 0.1933(4) 0.0247(16) Uani 1 1 d .
H42A H 0.8860 -0.0698 0.2121 0.030 Uiso 1 1 calc R
H42B H 0.7872 -0.0837 0.1483 0.030 Uiso 1 1 calc R
N1 N 1.0193(4) 0.1521(4) 0.2822(3) 0.0217(13) Uani 1 1 d .
N2 N 1.0563(4) 0.2257(3) 0.2100(3) 0.0226(7) Uani 1 1 d D
N3 N 0.8925(4) 0.0290(4) 0.1728(3) 0.0231(13) Uani 1 1 d .
N4 N 0.9215(4) 0.1087(4) 0.1007(3) 0.0227(13) Uani 1 1 d D
N5 N 1.0419(4) 0.3370(4) 0.1523(3) 0.0207(13) Uani 1 1 d D
N6 N 0.9701(4) 0.4244(3) 0.1370(3) 0.0250(14) Uani 1 1 d D
N7 N 0.8984(4) 0.2200(3) 0.0478(3) 0.0228(13) Uani 1 1 d D
N8 N 0.8301(4) 0.3091(4) 0.0300(4) 0.0236(13) Uani 1 1 d .
N9 N 0.8773(4) 0.4976(4) 0.1509(4) 0.0255(14) Uani 1 1 d .
N10 N 0.7831(4) 0.5347(4) 0.1878(3) 0.0226(13) Uani 1 1 d .
N11 N 0.7353(4) 0.3825(4) 0.0432(3) 0.0208(13) Uani 1 1 d .
N12 N 0.6415(4) 0.4232(4) 0.0754(3) 0.0241(14) Uani 1 1 d .
N13 N 0.6819(4) 0.5321(4) 0.2465(3) 0.0225(13) Uani 1 1 d .
N14 N 0.6094(4) 0.4907(4) 0.3146(3) 0.0226(7) Uani 1 1 d D
N15 N 0.5413(4) 0.4261(4) 0.1339(3) 0.0225(13) Uani 1 1 d .
N16 N 0.4667(4) 0.3878(4) 0.1999(4) 0.0251(14) Uani 1 1 d D
N17 N 0.5790(4) 0.4017(3) 0.3922(3) 0.0226(7) Uani 1 1 d D
N18 N 0.5957(4) 0.2988(4) 0.4400(4) 0.0224(13) Uani 1 1 d .
N19 N 0.4428(4) 0.2959(4) 0.2776(3) 0.0226(7) Uani 1 1 d D
N20 N 0.4700(4) 0.1926(4) 0.3199(3) 0.0206(13) Uani 1 1 d .
N21 N 0.6616(4) 0.1935(4) 0.4598(4) 0.0247(14) Uani 1 1 d .
N22 N 0.7486(4) 0.1274(4) 0.4514(4) 0.0279(14) Uani 1 1 d .
N23 N 0.5300(5) 0.0851(4) 0.3420(3) 0.0264(14) Uani 1 1 d .
N24 N 0.6174(5) 0.0138(4) 0.3389(4) 0.0284(14) Uani 1 1 d .
N25 N 0.8593(5) 0.0923(4) 0.4167(4) 0.0290(15) Uani 1 1 d .
N26 N 0.9489(4) 0.1063(4) 0.3613(3) 0.0249(14) Uani 1 1 d .
N27 N 0.7265(4) -0.0184(4) 0.3042(4) 0.0281(15) Uani 1 1 d .
N28 N 0.8180(4) -0.0160(4) 0.2499(3) 0.0270(14) Uani 1 1 d .
O1 O 1.0910(4) 0.3018(3) 0.3270(3) 0.0270(12) Uani 1 1 d .
O2 O 1.0827(4) 0.4447(4) 0.2565(3) 0.0308(13) Uani 1 1 d .
O3 O 0.9332(4) 0.5642(4) 0.2759(3) 0.0391(14) Uani 1 1 d .
O4 O 0.7741(4) 0.5470(4) 0.3700(3) 0.0316(13) Uani 1 1 d .
O5 O 0.7248(4) 0.4328(3) 0.4873(3) 0.0288(12) Uani 1 1 d .
O6 O 0.8226(4) 0.2736(4) 0.5130(4) 0.0439(16) Uani 1 1 d .
O8 O 0.7710(4) -0.0013(3) 0.0554(3) 0.0265(12) Uani 1 1 d .
O9 O 0.7345(4) 0.1627(3) -0.0085(3) 0.0332(13) Uani 1 1 d .
O10 O 0.5807(4) 0.2842(4) -0.0010(3) 0.0329(13) Uani 1 1 d .
O11 O 0.4279(4) 0.2863(3) 0.0939(3) 0.0304(12) Uani 1 1 d .
O12 O 0.4084(4) 0.1689(3) 0.1935(3) 0.0271(12) Uani 1 1 d .
O13 O 0.4975(5) 0.0021(4) 0.2278(3) 0.0429(16) Uani 1 1 d .
O14 O 0.6582(4) -0.0626(4) 0.1759(3) 0.0388(14) Uani 1 1 d .
O7 O 0.9852(5) 0.2240(4) 0.4515(4) 0.0439(16) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
Zn2 Cl5 Zn2' 37.50(16) . .
Zn2 Cl6 Zn2' 37.94(16) . .
Zn2' Cl7 Zn2 39.76(18) . .
Cl2 Zn1 Cl3 107.60(10) . .
Cl2 Zn1 Cl4 113.48(9) . .
Cl3 Zn1 Cl4 108.70(10) . .
Cl2 Zn1 Cl1 106.23(10) . .
Cl3 Zn1 Cl1 112.01(9) . .
Cl4 Zn1 Cl1 108.86(11) . .
Zn2' Zn2 Cl7 64.1(4) . .
Zn2' Zn2 Cl8 159.5(4) . .
Cl7 Zn2 Cl8 95.4(5) . .
Zn2' Zn2 Cl6 72.4(3) . .
Cl7 Zn2 Cl6 107.8(3) . .
Cl8 Zn2 Cl6 116.7(4) . .
Zn2' Zn2 Cl5 74.3(3) . .
Cl7 Zn2 Cl5 110.0(3) . .
Cl8 Zn2 Cl5 115.8(3) . .
Cl6 Zn2 Cl5 109.8(2) . .
Zn2 Zn2' Cl7 76.1(3) . .
Zn2 Zn2' Cl8' 174.7(4) . .
Cl7 Zn2' Cl8' 99.5(5) . .
Zn2 Zn2' Cl6 69.6(2) . .
Cl7 Zn2' Cl6 112.4(3) . .
Cl8' Zn2' Cl6 109.9(5) . .
Zn2 Zn2' Cl5 68.2(2) . .
Cl7 Zn2' Cl5 113.0(3) . .
Cl8' Zn2' Cl5 116.7(4) . .
Cl6 Zn2' Cl5 105.6(3) . .
O6W Pr1 O2 72.8(2) . .
O6W Pr1 O5 135.6(2) . 2_766
O2 Pr1 O5 137.19(18) . 2_766
O6W Pr1 O1 71.9(2) . .
O2 Pr1 O1 75.31(18) . .
O5 Pr1 O1 136.27(18) 2_766 .
O6W Pr1 O4W 80.7(2) . .
O2 Pr1 O4W 69.98(19) . .
O5 Pr1 O4W 82.80(18) 2_766 .
O1 Pr1 O4W 140.78(17) . .
O6W Pr1 O1W 87.2(2) . .
O2 Pr1 O1W 142.66(19) . .
O5 Pr1 O1W 78.61(19) 2_766 .
O1 Pr1 O1W 68.52(19) . .
O4W Pr1 O1W 138.5(2) . .
O6W Pr1 O5W 67.4(2) . .
O2 Pr1 O5W 126.2(2) . .
O5 Pr1 O5W 68.2(2) 2_766 .
O1 Pr1 O5W 121.8(2) . .
O4W Pr1 O5W 69.1(2) . .
O1W Pr1 O5W 69.6(2) . .
O6W Pr1 O2W 138.2(2) . .
O2 Pr1 O2W 100.5(2) . .
O5 Pr1 O2W 77.3(2) 2_766 .
O1 Pr1 O2W 66.58(19) . .
O4W Pr1 O2W 137.0(2) . .
O1W Pr1 O2W 73.7(2) . .
O5W Pr1 O2W 133.3(3) . .
O6W Pr1 O3W 136.9(2) . .
O2 Pr1 O3W 68.22(18) . .
O5 Pr1 O3W 71.57(18) 2_766 .
O1 Pr1 O3W 113.68(19) . .
O4W Pr1 O3W 69.4(2) . .
O1W Pr1 O3W 135.6(2) . .
O5W Pr1 O3W 124.5(2) . .
O2W Pr1 O3W 68.2(2) . .
O8 Pr2 O7W 134.7(2) 2_655 .
O8 Pr2 O12 136.65(17) 2_655 .
O7W Pr2 O12 71.0(2) . .
O8 Pr2 O10W 77.66(18) 2_655 .
O7W Pr2 O10W 86.9(2) . .
O12 Pr2 O10W 68.79(18) . .
O8 Pr2 O11 137.17(17) 2_655 .
O7W Pr2 O11 73.3(2) . .
O12 Pr2 O11 76.34(17) . .
O10W Pr2 O11 143.98(18) . .
O8 Pr2 O8W 81.72(17) 2_655 .
O7W Pr2 O8W 81.1(2) . .
O12 Pr2 O8W 141.62(17) . .
O10W Pr2 O8W 136.5(2) . .
O11 Pr2 O8W 70.63(19) . .
O8 Pr2 O11W 79.0(2) 2_655 .
O7W Pr2 O11W 137.8(2) . .
O12 Pr2 O11W 66.86(19) . .
O10W Pr2 O11W 75.7(2) . .
O11 Pr2 O11W 99.1(2) . .
O8W Pr2 O11W 136.7(2) . .
O8 Pr2 O9W 68.0(2) 2_655 .
O7W Pr2 O9W 66.7(2) . .
O12 Pr2 O9W 119.6(2) . .
O10W Pr2 O9W 67.9(2) . .
O11 Pr2 O9W 126.1(2) . .
O8W Pr2 O9W 68.9(2) . .
O11W Pr2 O9W 134.8(2) . .
O8 Pr2 O12W 72.09(18) 2_655 .
O7W Pr2 O12W 137.0(2) . .
O12 Pr2 O12W 115.17(18) . .
O10W Pr2 O12W 135.9(2) . .
O11 Pr2 O12W 67.91(19) . .
O8W Pr2 O12W 69.5(2) . .
O11W Pr2 O12W 67.8(2) . .
O9W Pr2 O12W 125.2(2) . .
O1 C1 N2 126.0(7) . .
O1 C1 N1 124.2(7) . .
N2 C1 N1 109.7(6) . .
N1 C2 N3 113.7(6) . .
N1 C2 C3 103.7(6) . .
N3 C2 C3 102.8(6) . .
N1 C2 H2 112.0 . .
N3 C2 H2 112.0 . .
C3 C2 H2 112.0 . .
N2 C3 N4 113.7(6) . .
N2 C3 C2 102.1(5) . .
N4 C3 C2 103.4(5) . .
N2 C3 H3 112.3 . .
N4 C3 H3 112.3 . .
C2 C3 H3 112.3 . .
O8 C4 N3 124.9(6) . .
O8 C4 N4 124.8(6) . .
N3 C4 N4 110.3(6) . .
N2 C5 N5 113.1(5) . .
N2 C5 H5A 109.0 . .
N5 C5 H5A 109.0 . .
N2 C5 H5B 109.0 . .
N5 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N4 C6 N7 111.9(5) . .
N4 C6 H6A 109.2 . .
N7 C6 H6A 109.2 . .
N4 C6 H6B 109.2 . .
N7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O2 C7 N5 124.0(7) . .
O2 C7 N6 125.3(7) . .
N5 C7 N6 110.6(6) . .
N5 C8 N7 114.9(6) . .
N5 C8 C9 102.4(5) . .
N7 C8 C9 102.7(5) . .
N5 C8 H8 112.0 . .
N7 C8 H8 112.0 . .
C9 C8 H8 112.0 . .
N8 C9 N6 114.2(6) . .
N8 C9 C8 103.6(6) . .
N6 C9 C8 104.5(6) . .
N8 C9 H9 111.3 . .
N6 C9 H9 111.3 . .
C8 C9 H9 111.3 . .
O9 C10 N7 126.0(7) . .
O9 C10 N8 124.5(7) . .
N7 C10 N8 109.5(6) . .
N9 C11 N6 113.3(6) . .
N9 C11 H11A 108.9 . .
N6 C11 H11A 108.9 . .
N9 C11 H11B 108.9 . .
N6 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 112.1(6) . .
N11 C12 H12A 109.2 . .
N8 C12 H12A 109.2 . .
N11 C12 H12B 109.2 . .
N8 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
O3 C13 N9 125.5(7) . .
O3 C13 N10 124.4(7) . .
N9 C13 N10 110.1(7) . .
N9 C14 N11 113.5(6) . .
N9 C14 C15 104.3(6) . .
N11 C14 C15 102.8(5) . .
N9 C14 H14 111.9 . .
N11 C14 H14 111.9 . .
C15 C14 H14 111.9 . .
N10 C15 N12 115.0(6) . .
N10 C15 C14 103.6(6) . .
N12 C15 C14 103.5(6) . .
N10 C15 H15 111.4 . .
N12 C15 H15 111.4 . .
C14 C15 H15 111.4 . .
O10 C16 N12 127.0(6) . .
O10 C16 N11 124.0(7) . .
N12 C16 N11 108.9(6) . .
N10 C17 N13 114.3(6) . .
N10 C17 H17A 108.7 . .
N13 C17 H17A 108.7 . .
N10 C17 H17B 108.7 . .
N13 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N15 C18 N12 114.6(6) . .
N15 C18 H18A 108.6 . .
N12 C18 H18A 108.6 . .
N15 C18 H18B 108.6 . .
N12 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
O4 C19 N13 125.7(7) . .
O4 C19 N14 125.4(7) . .
N13 C19 N14 108.9(6) . .
N13 C20 N15 114.8(6) . .
N13 C20 C21 103.0(6) . .
N15 C20 C21 104.0(5) . .
N13 C20 H20 111.5 . .
N15 C20 H20 111.5 . .
C21 C20 H20 111.5 . .
N14 C21 N16 114.7(6) . .
N14 C21 C20 103.2(5) . .
N16 C21 C20 100.9(5) . .
N14 C21 H21 112.4 . .
N16 C21 H21 112.4 . .
C20 C21 H21 112.4 . .
O11 C22 N16 125.4(6) . .
O11 C22 N15 125.4(7) . .
N16 C22 N15 109.2(6) . .
N17 C23 N14 113.9(5) . .
N17 C23 H23A 108.8 . .
N14 C23 H23A 108.8 . .
N17 C23 H23B 108.8 . .
N14 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N19 C24 N16 114.1(5) . .
N19 C24 H24A 108.7 . .
N16 C24 H24A 108.7 . .
N19 C24 H24B 108.7 . .
N16 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 125.8(7) . .
O5 C25 N18 126.3(7) . .
N17 C25 N18 107.8(6) . .
N19 C26 N17 115.2(6) . .
N19 C26 C27 103.0(6) . .
N17 C26 C27 102.1(6) . .
N19 C26 H26 111.9 . .
N17 C26 H26 111.9 . .
C27 C26 H26 111.9 . .
N18 C27 N20 114.0(6) . .
N18 C27 C26 103.3(6) . .
N20 C27 C26 103.1(6) . .
N18 C27 H27 111.9 . .
N20 C27 H27 111.9 . .
C26 C27 H27 111.9 . .
O12 C28 N20 124.2(7) . .
O12 C28 N19 126.8(7) . .
N20 C28 N19 109.0(6) . .
N21 C29 N18 113.6(6) . .
N21 C29 H29A 108.9 . .
N18 C29 H29A 108.9 . .
N21 C29 H29B 108.9 . .
N18 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N23 C30 N20 114.6(6) . .
N23 C30 H30A 108.6 . .
N20 C30 H30A 108.6 . .
N23 C30 H30B 108.6 . .
N20 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
O6 C31 N22 126.2(7) . .
O6 C31 N21 125.6(7) . .
N22 C31 N21 108.2(7) . .
N23 C32 N21 113.2(6) . .
N23 C32 C33 103.8(6) . .
N21 C32 C33 103.5(6) . .
N23 C32 H32 111.9 . .
N21 C32 H32 111.9 . .
C33 C32 H32 111.9 . .
N22 C33 N24 114.1(6) . .
N22 C33 C32 103.1(6) . .
N24 C33 C32 104.6(6) . .
N22 C33 H33 111.5 . .
N24 C33 H33 111.5 . .
C32 C33 H33 111.5 . .
O13 C34 N23 126.8(8) . .
O13 C34 N24 125.2(8) . .
N23 C34 N24 108.0(6) . .
N22 C35 N25 113.4(6) . .
N22 C35 H35A 108.9 . .
N25 C35 H35A 108.9 . .
N22 C35 H35B 108.9 . .
N25 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N24 C36 N27 113.1(6) . .
N24 C36 H36A 109.0 . .
N27 C36 H36A 109.0 . .
N24 C36 H36B 109.0 . .
N27 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O7 C37 N25 127.8(8) . .
O7 C37 N26 123.6(7) . .
N25 C37 N26 108.7(7) . .
N25 C38 N27 114.1(7) . .
N25 C38 C39 104.0(6) . .
N27 C38 C39 102.4(6) . .
N25 C38 H38 111.9 . .
N27 C38 H38 111.9 . .
C39 C38 H38 111.9 . .
N28 C39 N26 113.1(6) . .
N28 C39 C38 104.3(6) . .
N26 C39 C38 101.7(6) . .
N28 C39 H39 112.3 . .
N26 C39 H39 112.3 . .
C38 C39 H39 112.3 . .
O14 C40 N28 126.3(7) . .
O14 C40 N27 122.9(7) . .
N28 C40 N27 110.8(6) . .
N26 C41 N1 112.6(6) . .
N26 C41 H41A 109.1 . .
N1 C41 H41A 109.1 . .
N26 C41 H41B 109.1 . .
N1 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
N3 C42 N28 114.1(6) . .
N3 C42 H42A 108.7 . .
N28 C42 H42A 108.7 . .
N3 C42 H42B 108.7 . .
N28 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
C1 N1 C2 110.7(6) . .
C1 N1 C41 122.4(6) . .
C2 N1 C41 122.6(6) . .
C1 N2 C3 113.4(5) . .
C1 N2 C5 123.9(6) . .
C3 N2 C5 121.9(6) . .
C4 N3 C42 124.6(6) . .
C4 N3 C2 111.6(6) . .
C42 N3 C2 122.7(6) . .
C4 N4 C6 124.6(6) . .
C4 N4 C3 111.2(5) . .
C6 N4 C3 123.4(6) . .
C7 N5 C8 112.1(5) . .
C7 N5 C5 125.2(6) . .
C8 N5 C5 122.6(6) . .
C7 N6 C11 123.1(6) . .
C7 N6 C9 110.3(6) . .
C11 N6 C9 124.2(6) . .
C10 N7 C6 122.7(6) . .
C10 N7 C8 112.2(5) . .
C6 N7 C8 123.3(6) . .
C10 N8 C9 111.9(6) . .
C10 N8 C12 122.5(6) . .
C9 N8 C12 123.3(6) . .
C13 N9 C11 123.6(6) . .
C13 N9 C14 111.0(6) . .
C11 N9 C14 122.2(6) . .
C13 N10 C17 123.6(6) . .
C13 N10 C15 110.9(6) . .
C17 N10 C15 122.8(6) . .
C16 N11 C12 121.0(6) . .
C16 N11 C14 111.7(6) . .
C12 N11 C14 121.7(6) . .
C16 N12 C18 123.0(6) . .
C16 N12 C15 112.6(6) . .
C18 N12 C15 121.7(6) . .
C19 N13 C20 112.8(6) . .
C19 N13 C17 121.1(6) . .
C20 N13 C17 123.8(6) . .
C19 N14 C21 111.8(5) . .
C19 N14 C23 123.0(6) . .
C21 N14 C23 123.6(6) . .
C22 N15 C18 123.3(6) . .
C22 N15 C20 112.2(6) . .
C18 N15 C20 123.2(6) . .
C22 N16 C24 124.4(6) . .
C22 N16 C21 113.7(5) . .
C24 N16 C21 121.9(6) . .
C25 N17 C23 124.3(6) . .
C25 N17 C26 113.3(5) . .
C23 N17 C26 121.3(6) . .
C25 N18 C27 112.8(6) . .
C25 N18 C29 123.4(6) . .
C27 N18 C29 122.9(6) . .
C28 N19 C26 113.3(6) . .
C28 N19 C24 122.3(6) . .
C26 N19 C24 124.0(6) . .
C28 N20 C27 111.3(6) . .
C28 N20 C30 122.5(6) . .
C27 N20 C30 122.7(6) . .
C31 N21 C29 123.4(6) . .
C31 N21 C32 111.6(6) . .
C29 N21 C32 122.7(6) . .
C31 N22 C33 113.3(6) . .
C31 N22 C35 121.1(6) . .
C33 N22 C35 122.4(7) . .
C34 N23 C30 122.5(6) . .
C34 N23 C32 111.9(6) . .
C30 N23 C32 123.7(6) . .
C34 N24 C36 122.3(7) . .
C34 N24 C33 111.5(6) . .
C36 N24 C33 124.9(7) . .
C37 N25 C38 114.0(6) . .
C37 N25 C35 121.9(7) . .
C38 N25 C35 122.8(7) . .
C37 N26 C41 125.0(6) . .
C37 N26 C39 111.3(6) . .
C41 N26 C39 120.2(6) . .
C40 N27 C38 111.4(6) . .
C40 N27 C36 122.8(6) . .
C38 N27 C36 122.2(6) . .
C40 N28 C42 125.2(6) . .
C40 N28 C39 110.8(6) . .
C42 N28 C39 122.0(6) . .
C1 O1 Pr1 161.5(5) . .
C7 O2 Pr1 154.5(5) . .
C25 O5 Pr1 152.8(5) . 2_766
C4 O8 Pr2 154.1(5) . 2_655
C22 O11 Pr2 154.7(5) . .
C28 O12 Pr2 160.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl11 Cl11 1.78(2) 2_666
Cl1 Zn1 2.273(3) .
Cl2 Zn1 2.260(2) .
Cl3 Zn1 2.262(2) .
Cl4 Zn1 2.264(2) .
Cl5 Zn2 2.274(2) .
Cl5 Zn2' 2.358(7) .
Cl6 Zn2 2.273(2) .
Cl6 Zn2' 2.312(7) .
Cl7 Zn2' 2.097(9) .
Cl7 Zn2 2.263(2) .
Cl8 Zn2 2.271(2) .
Cl8' Zn2' 2.285(13) .
Zn2 Zn2' 1.491(6) .
O1W Pr1 2.503(6) .
O2W Pr1 2.518(6) .
O3W Pr1 2.544(6) .
O4W Pr1 2.497(6) .
O5W Pr1 2.514(6) .
O6W Pr1 2.476(6) .
O7W Pr2 2.479(6) .
O8W Pr2 2.499(6) .
O9W Pr2 2.531(6) .
O10W Pr2 2.494(6) .
O11W Pr2 2.505(6) .
O12W Pr2 2.560(5) .
Pr1 O2 2.480(5) .
Pr1 O5 2.483(5) 2_766
Pr1 O1 2.490(5) .
Pr2 O8 2.468(5) 2_655
Pr2 O12 2.492(5) .
Pr2 O11 2.498(5) .
C1 O1 1.245(9) .
C1 N2 1.324(9) .
C1 N1 1.365(10) .
C2 N1 1.442(9) .
C2 N3 1.472(10) .
C2 C3 1.551(10) .
C2 H2 0.9900 .
C3 N2 1.439(9) .
C3 N4 1.465(9) .
C3 H3 0.9900 .
C4 O8 1.250(8) .
C4 N3 1.352(9) .
C4 N4 1.354(9) .
C5 N2 1.449(2) .
C5 N5 1.450(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.449(2) .
C6 N7 1.449(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.259(9) .
C7 N5 1.351(9) .
C7 N6 1.353(10) .
C8 N5 1.443(9) .
C8 N7 1.454(9) .
C8 C9 1.549(11) .
C8 H8 0.9900 .
C9 N8 1.444(9) .
C9 N6 1.448(9) .
C9 H9 0.9900 .
C10 O9 1.242(9) .
C10 N7 1.348(9) .
C10 N8 1.356(10) .
C11 N9 1.425(9) .
C11 N6 1.440(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.433(9) .
C12 N8 1.486(9) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.223(10) .
C13 N9 1.355(10) .
C13 N10 1.369(10) .
C14 N9 1.449(9) .
C14 N11 1.474(9) .
C14 C15 1.534(10) .
C14 H14 0.9900 .
C15 N10 1.452(9) .
C15 N12 1.468(9) .
C15 H15 0.9900 .
C16 O10 1.224(9) .
C16 N12 1.340(9) .
C16 N11 1.369(9) .
C17 N10 1.425(10) .
C17 N13 1.462(9) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.434(9) .
C18 N12 1.445(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.241(9) .
C19 N13 1.350(9) .
C19 N14 1.371(9) .
C20 N13 1.432(9) .
C20 N15 1.454(10) .
C20 C21 1.562(10) .
C20 H20 0.9900 .
C21 N14 1.436(9) .
C21 N16 1.471(9) .
C21 H21 0.9900 .
C22 O11 1.229(9) .
C22 N16 1.340(9) .
C22 N15 1.348(9) .
C23 N17 1.440(2) .
C23 N14 1.450(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.449(2) .
C24 N16 1.450(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.226(9) .
C25 N17 1.343(9) .
C25 N18 1.364(10) .
C26 N19 1.406(9) .
C26 N17 1.464(9) .
C26 C27 1.544(11) .
C26 H26 0.9900 .
C27 N18 1.451(10) .
C27 N20 1.452(10) .
C27 H27 0.9900 .
C28 O12 1.239(9) .
C28 N20 1.340(10) .
C28 N19 1.355(10) .
C29 N21 1.449(9) .
C29 N18 1.467(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.412(10) .
C30 N20 1.459(9) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.221(10) .
C31 N22 1.349(10) .
C31 N21 1.350(10) .
C32 N23 1.464(10) .
C32 N21 1.465(9) .
C32 C33 1.517(11) .
C32 H32 0.9900 .
C33 N22 1.436(9) .
C33 N24 1.449(10) .
C33 H33 0.9900 .
C34 O13 1.202(10) .
C34 N23 1.370(10) .
C34 N24 1.393(10) .
C35 N22 1.466(10) .
C35 N25 1.471(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.417(10) .
C36 N27 1.467(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.218(10) .
C37 N25 1.340(10) .
C37 N26 1.346(10) .
C38 N25 1.413(10) .
C38 N27 1.460(10) .
C38 C39 1.533(10) .
C38 H38 0.9900 .
C39 N28 1.469(9) .
C39 N26 1.489(9) .
C39 H39 0.9900 .
C40 O14 1.244(9) .
C40 N28 1.325(10) .
C40 N27 1.361(10) .
C41 N26 1.444(10) .
C41 N1 1.451(9) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.423(9) .
C42 N28 1.451(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 Pr1 2.483(5) 2_766
O8 Pr2 2.468(5) 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 -0.007 0.000 0.500 1103 456 ' '
2 0.228 0.789 0.777 114 51 ' '
3 0.467 0.892 0.086 16 11 ' '
4 0.533 0.108 0.914 16 9 ' '
5 0.772 0.211 0.223 114 44 ' '
