#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:47:42 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/51/4125137.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_4125137
loop_
_publ_author_name
'Yuan, Shuai'
'Chen, Ying-Pin'
'Qin, Jun-Sheng'
'Lu, Weigang'
'Zou, Lanfang'
'Zhang, Qiang'
'Wang, Xuan'
'Sun, Xing'
'Zhou, Hong-Cai'
_publ_section_title
;
 Linker Installation: Engineering Pore Environment with Precisely Placed
 Functionalities in Zirconium MOFs.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8912
_journal_page_last               8919
_journal_paper_doi               10.1021/jacs.6b04501
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'[Zr6 O8] [C16 H12 O4]4 [C12 N2 H6 O4 (Cu0.53 I0.27 N0.27)] [C22 H16 O4]'
_chemical_formula_sum            'C98 H70 Cu0.53 I0.27 N2.27 O32 Zr6'
_chemical_formula_weight         2405.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.0867(9)
_cell_length_b                   23.087
_cell_length_c                   18.8049(8)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      78.2950
_cell_measurement_theta_min      3.0339
_cell_volume                     10023.1(6)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60375
_diffrn_reflns_theta_full        79.16
_diffrn_reflns_theta_max         79.16
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.8569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'Red Brown'
_exptl_crystal_density_diffrn    0.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2399
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.565
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0815
_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)+(0.0300P)²+118.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                4559
_reflns_number_total             5832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04501_si_003.cif
_cod_data_source_block           PCN700Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125130--4125148.cif.
;
_cod_original_cell_volume        10022.9(6)
_cod_original_sg_symbol_H-M      P4(2)/mmc
_cod_database_code               4125137
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'-x, y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'x, -y, z'
'-y, -x, z-1/2'
'y, x, z-1/2'
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
Zr1 Zr 0.5000 0.07535(3) 0.09277(3) 0.02787(19) Uani 1 2 d S . .
Zr2 Zr 0.39211(4) 0.0000 0.0000 0.0304(2) Uani 1 4 d S . .
O1S O 0.4464(3) 0.0000 0.0910(4) 0.060(2) Uani 1 2 d S . .
O2S O 0.4462(4) 0.0745(4) 0.0000 0.070(3) Uani 1 2 d S . .
O2 O 0.3430(3) 0.0591(3) 0.0723(3) 0.0801(19) Uani 1 1 d . A .
O1 O 0.4189(3) 0.1096(2) 0.1370(3) 0.0602(14) Uani 1 1 d . A .
O11 O 0.5000 0.1672(3) 0.0619(5) 0.067(2) Uani 1 2 d SU . .
O21 O 0.5000 0.0489(3) 0.2060(3) 0.063(2) Uani 1 2 d S . .
C1 C 0.3650(3) 0.0992(2) 0.1178(5) 0.095(4) Uani 1 1 d D . .
C2A C 0.3190(5) 0.1349(3) 0.1542(9) 0.164(4) Uani 0.441(14) 1 d PD A 1
C3A C 0.3372(6) 0.1586(9) 0.2185(11) 0.164(4) Uani 0.441(14) 1 d PD A 1
H3A H 0.3754 0.1517 0.2355 0.197 Uiso 0.441(14) 1 calc PR A 1
C4A C 0.2989(8) 0.1927(10) 0.2578(11) 0.164(4) Uani 0.441(14) 1 d PD A 1
H4A H 0.3110 0.2091 0.3017 0.197 Uiso 0.441(14) 1 calc PR A 1
C6A C 0.2251(5) 0.1789(8) 0.1685(10) 0.164(4) Uani 0.441(14) 1 d PD A 1
C5A C 0.2433(6) 0.2027(7) 0.2328(9) 0.164(4) Uani 0.441(14) 1 d PD A 1
C7A C 0.2632(7) 0.1449(7) 0.1290(9) 0.164(4) Uani 0.441(14) 1 d PD A 1
H7A H 0.2511 0.1286 0.0851 0.197 Uiso 0.441(14) 1 calc PR A 1
C8A C 0.1630(8) 0.1905(14) 0.1414(15) 0.164(4) Uani 0.441(14) 1 d PD A 1
H8A H 0.1546 0.1648 0.1012 0.246 Uiso 0.441(14) 1 calc PR A 1
H8B H 0.1597 0.2309 0.1259 0.246 Uiso 0.441(14) 1 calc PR A 1
H8C H 0.1353 0.1832 0.1798 0.246 Uiso 0.441(14) 1 calc PR A 1
C2B C 0.3200(4) 0.1346(3) 0.1566(4) 0.164(4) Uani 0.559(14) 1 d PD A 2
C3B C 0.3371(5) 0.1835(5) 0.1948(9) 0.164(4) Uani 0.559(14) 1 d PD A 2
H3B H 0.3768 0.1945 0.1964 0.197 Uiso 0.559(14) 1 calc PR A 2
C4B C 0.2955(6) 0.2160(6) 0.2305(10) 0.164(4) Uani 0.559(14) 1 d PD A 2
H4B H 0.3067 0.2494 0.2567 0.197 Uiso 0.559(14) 1 calc PR A 2
C6B C 0.2206(4) 0.1509(6) 0.1900(7) 0.164(4) Uani 0.559(14) 1 d PD A 2
C5B C 0.2377(6) 0.1997(6) 0.2280(8) 0.164(4) Uani 0.559(14) 1 d PD A 2
C7B C 0.2620(4) 0.1181(5) 0.1541(7) 0.164(4) Uani 0.559(14) 1 d PD A 2
H7B H 0.2507 0.0848 0.1280 0.197 Uiso 0.559(14) 1 calc PR A 2
C8B C 0.1564(5) 0.1334(10) 0.1877(13) 0.164(4) Uani 0.559(14) 1 d PD A 2
H8D H 0.1502 0.1058 0.1488 0.246 Uiso 0.559(14) 1 calc PR A 2
H8E H 0.1325 0.1679 0.1799 0.246 Uiso 0.559(14) 1 calc PR A 2
H8F H 0.1456 0.1152 0.2329 0.246 Uiso 0.559(14) 1 calc PR A 2
C11 C 0.5000 0.1910(10) 0.0000 0.187(5) Uani 1 4 d SDU . .
C12 C 0.5000 0.2548(5) 0.0000 0.187(5) Uani 1 4 d SD . .
C13 C 0.5000 0.2841(4) 0.0649(4) 0.187(5) Uani 1 2 d SD . .
H13A H 0.5000 0.2631 0.1084 0.224 Uiso 1 2 calc SR . .
C14 C 0.5000 0.3445(4) 0.0651(4) 0.187(5) Uani 1 2 d SD . .
H14A H 0.5000 0.3654 0.1086 0.224 Uiso 1 2 calc SR . .
C15 C 0.5000 0.3737(5) 0.0000 0.187(5) Uani 1 4 d SD . .
C16 C 0.5000 0.4392(5) 0.0000 0.187(5) Uani 1 4 d SD . .
C17 C 0.4462(4) 0.4666(6) 0.0000 0.187(5) Uani 0.50 2 d SPD . .
C18 C 0.3919(4) 0.4302(10) 0.0000 0.187(5) Uani 0.50 2 d SPD . .
H18A H 0.3593 0.4560 0.0000 0.280 Uiso 0.50 2 d SPR . .
H18B H 0.3906 0.4062 -0.0417 0.280 Uiso 0.25 1 d PR . .
H18C H 0.3906 0.4062 0.0417 0.280 Uiso 0.25 1 d PR . .
C19 C 0.4432(10) 0.5267(6) 0.0000 0.187(5) Uani 0.50 2 d SPD . .
H19A H 0.4074 0.5480 0.0000 0.224 Uiso 0.50 2 d SPR . .
C21 C 0.5000 0.0000 0.2358(10) 0.164(5) Uani 1 4 d S . .
C22 C 0.5000 0.0000 0.3138(5) 0.164(5) Uani 1 4 d SD . .
C23 C 0.5000 0.0521(4) 0.3509(5) 0.164(5) Uani 0.50 2 d SPD . .
H23A H 0.5000 0.0881 0.3253 0.197 Uiso 0.50 2 d SPR . .
N24 N 0.5000 0.0513(4) 0.4244(5) 0.164(5) Uani 0.50 2 d SPD . .
C25 C 0.5000 0.0000 0.4605(5) 0.164(5) Uani 1 4 d SD . .
C26 C 0.5000 -0.0525(4) 0.4242(6) 0.164(5) Uani 0.50 2 d SPD . .
H26A H 0.5000 -0.0884 0.4499 0.197 Uiso 0.50 2 d SPR . .
C27 C 0.5000 -0.0521(4) 0.3500(6) 0.164(5) Uani 0.50 2 d SPD . .
H27A H 0.5000 -0.0881 0.3245 0.197 Uiso 0.50 2 d SPR . .
Cu1 Cu 0.5000 0.1036(5) 0.5000 0.162(8) Uani 0.290(9) 4 d SPDU . .
I1 I 0.5916(9) 0.1686(12) 0.5000 0.29(2) Uani 0.0362(12) 1 d PD B 1
N1S N 0.4268(6) 0.1457(14) 0.5000 0.29(2) Uani 0.0362(12) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
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
O1S Zr1 O1S 70.8(3) 3_655 .
O1S Zr1 O2S 69.1(3) 3_655 13_655
O1S Zr1 O2S 108.4(3) . 13_655
O1S Zr1 O2S 108.4(3) 3_655 .
O1S Zr1 O2S 69.1(3) . .
O2S Zr1 O2S 70.9(4) 13_655 .
O1S Zr1 O11 141.45(17) 3_655 .
O1S Zr1 O11 141.45(17) . .
O2S Zr1 O11 78.1(3) 13_655 .
O2S Zr1 O11 78.1(3) . .
O1S Zr1 O1 142.5(2) 3_655 .
O1S Zr1 O1 78.8(2) . .
O2S Zr1 O1 143.7(2) 13_655 .
O2S Zr1 O1 79.5(3) . .
O11 Zr1 O1 75.66(18) . .
O1S Zr1 O1 78.8(2) 3_655 13_655
O1S Zr1 O1 142.5(2) . 13_655
O2S Zr1 O1 79.5(3) 13_655 13_655
O2S Zr1 O1 143.7(2) . 13_655
O11 Zr1 O1 75.66(18) . 13_655
O1 Zr1 O1 117.0(3) . 13_655
O1S Zr1 O21 77.9(3) 3_655 .
O1S Zr1 O21 77.9(3) . .
O2S Zr1 O21 141.28(18) 13_655 .
O2S Zr1 O21 141.28(18) . .
O11 Zr1 O21 121.3(3) . .
O1 Zr1 O21 74.66(17) . .
O1 Zr1 O21 74.66(17) 13_655 .
O1S Zr1 Zr1 35.41(16) 3_655 3_655
O1S Zr1 Zr1 35.41(16) . 3_655
O2S Zr1 Zr1 89.5(2) 13_655 3_655
O2S Zr1 Zr1 89.5(2) . 3_655
O11 Zr1 Zr1 164.7(2) . 3_655
O1 Zr1 Zr1 111.13(14) . 3_655
O1 Zr1 Zr1 111.12(14) 13_655 3_655
O21 Zr1 Zr1 74.0(2) . 3_655
O1S Zr1 Zr1 89.1(2) 3_655 11
O1S Zr1 Zr1 89.1(2) . 11
O2S Zr1 Zr1 35.48(19) 13_655 11
O2S Zr1 Zr1 35.48(19) . 11
O11 Zr1 Zr1 74.7(2) . 11
O1 Zr1 Zr1 112.25(15) . 11
O1 Zr1 Zr1 112.25(15) 13_655 11
O21 Zr1 Zr1 164.0(2) . 11
Zr1 Zr1 Zr1 90.0 3_655 11
O1S Zr1 Zr2 90.0(2) 3_655 .
O1S Zr1 Zr2 34.50(19) . .
O2S Zr1 Zr2 90.1(2) 13_655 .
O2S Zr1 Zr2 34.65(18) . .
O11 Zr1 Zr2 110.33(15) . .
O1 Zr1 Zr2 76.20(15) . .
O1 Zr1 Zr2 166.81(15) 13_655 .
O21 Zr1 Zr2 109.98(13) . .
Zr1 Zr1 Zr2 60.229(11) 3_655 .
Zr1 Zr1 Zr2 60.134(11) 11 .
O1S Zr1 Zr2 34.50(19) 3_655 9_655
O1S Zr1 Zr2 90.0(2) . 9_655
O2S Zr1 Zr2 34.65(18) 13_655 9_655
O2S Zr1 Zr2 90.1(2) . 9_655
O11 Zr1 Zr2 110.33(15) . 9_655
O1 Zr1 Zr2 166.81(15) . 9_655
O1 Zr1 Zr2 76.20(15) 13_655 9_655
O21 Zr1 Zr2 109.98(13) . 9_655
Zr1 Zr1 Zr2 60.229(11) 3_655 9_655
Zr1 Zr1 Zr2 60.134(11) 11 9_655
Zr2 Zr1 Zr2 90.63(3) . 9_655
O1S Zr2 O1S 107.5(5) . 11
O1S Zr2 O2S 69.69(18) . .
O1S Zr2 O2S 69.69(18) 11 .
O1S Zr2 O2S 69.69(18) . 5
O1S Zr2 O2S 69.69(18) 11 5
O2S Zr2 O2S 108.1(5) . 5
O1S Zr2 O2 142.26(17) . 5
O1S Zr2 O2 79.0(2) 11 5
O2S Zr2 O2 142.37(16) . 5
O2S Zr2 O2 78.7(3) 5 5
O1S Zr2 O2 79.0(2) . 14
O1S Zr2 O2 142.26(17) 11 14
O2S Zr2 O2 142.37(16) . 14
O2S Zr2 O2 78.7(3) 5 14
O2 Zr2 O2 74.9(3) 5 14
O1S Zr2 O2 142.26(17) . 11
O1S Zr2 O2 79.0(2) 11 11
O2S Zr2 O2 78.7(3) . 11
O2S Zr2 O2 142.37(16) 5 11
O2 Zr2 O2 75.2(4) 5 11
O2 Zr2 O2 119.0(4) 14 11
O1S Zr2 O2 79.0(2) . .
O1S Zr2 O2 142.26(17) 11 .
O2S Zr2 O2 78.7(3) . .
O2S Zr2 O2 142.37(16) 5 .
O2 Zr2 O2 119.0(4) 5 .
O2 Zr2 O2 75.2(4) 14 .
O2 Zr2 O2 74.9(3) 11 .
O1S Zr2 Zr1 34.72(11) . .
O1S Zr2 Zr1 88.9(2) 11 .
O2S Zr2 Zr1 34.97(13) . .
O2S Zr2 Zr1 89.1(2) 5 .
O2 Zr2 Zr1 165.20(19) 5 .
O2 Zr2 Zr1 111.16(16) 14 .
O2 Zr2 Zr1 111.16(19) 11 .
O2 Zr2 Zr1 75.83(19) . .
O1S Zr2 Zr1 34.72(11) . 3_655
O1S Zr2 Zr1 88.9(2) 11 3_655
O2S Zr2 Zr1 89.1(2) . 3_655
O2S Zr2 Zr1 34.97(13) 5 3_655
O2 Zr2 Zr1 111.16(19) 5 3_655
O2 Zr2 Zr1 75.83(19) 14 3_655
O2 Zr2 Zr1 165.20(19) 11 3_655
O2 Zr2 Zr1 111.16(16) . 3_655
Zr1 Zr2 Zr1 59.54(2) . 3_655
O1S Zr2 Zr1 88.9(2) . 11
O1S Zr2 Zr1 34.72(11) 11 11
O2S Zr2 Zr1 34.97(13) . 11
O2S Zr2 Zr1 89.1(2) 5 11
O2 Zr2 Zr1 111.16(16) 5 11
O2 Zr2 Zr1 165.20(19) 14 11
O2 Zr2 Zr1 75.83(19) 11 11
O2 Zr2 Zr1 111.16(19) . 11
Zr1 Zr2 Zr1 59.73(2) . 11
Zr1 Zr2 Zr1 89.37(3) 3_655 11
O1S Zr2 Zr1 88.9(2) . 9_655
O1S Zr2 Zr1 34.72(11) 11 9_655
O2S Zr2 Zr1 89.1(2) . 9_655
O2S Zr2 Zr1 34.97(13) 5 9_655
O2 Zr2 Zr1 75.83(19) 5 9_655
O2 Zr2 Zr1 111.16(19) 14 9_655
O2 Zr2 Zr1 111.16(16) 11 9_655
O2 Zr2 Zr1 165.20(19) . 9_655
Zr1 Zr2 Zr1 89.37(3) . 9_655
Zr1 Zr2 Zr1 59.73(2) 3_655 9_655
Zr1 Zr2 Zr1 59.54(2) 11 9_655
Zr2 O1S Zr1 110.8(3) . 3_655
Zr2 O1S Zr1 110.8(3) . .
Zr1 O1S Zr1 109.2(3) 3_655 .
Zr2 O2S Zr1 110.4(3) . .
Zr2 O2S Zr1 110.4(3) . 11
Zr1 O2S Zr1 109.0(4) . 11
C1 O2 Zr2 127.5(5) . .
C1 O1 Zr1 129.5(4) . .
C11 O11 Zr1 130.6(11) . .
C21 O21 Zr1 132.4(9) . .
O1 C1 O2 130.5(5) . .
O1 C1 C2A 116.1(10) . .
O2 C1 C2A 113.3(10) . .
O1 C1 C2B 114.7(5) . .
O2 C1 C2B 114.6(5) . .
C2A C1 C2B 2.0(9) . .
C3A C2A C7A 120.6(5) . .
C3A C2A C1 113.4(12) . .
C7A C2A C1 126.0(12) . .
C2A C3A C4A 119.3(5) . .
C2A C3A H3A 120.3 . .
C4A C3A H3A 120.3 . .
C5A C4A C3A 120.1(4) . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C7A C6A C5A 119.6(4) . .
C7A C6A C8A 120.5(4) . .
C5A C6A C8A 119.9(4) . .
C4A C5A C6A 120.6(4) . .
C4A C5A C5A 123.1(14) . 7
C6A C5A C5A 116.0(15) . 7
C6A C7A C2A 119.8(5) . .
C6A C7A H7A 120.1 . .
C2A C7A H7A 120.1 . .
C6A C8A H8A 109.5 . .
C6A C8A H8B 109.5 . .
H8A C8A H8B 109.5 . .
C6A C8A H8C 109.5 . .
H8A C8A H8C 109.5 . .
H8B C8A H8C 109.5 . .
C7B C2B C3B 120.7(5) . .
C7B C2B C1 119.8(4) . .
C3B C2B C1 119.5(4) . .
C4B C3B C2B 119.3(5) . .
C4B C3B H3B 120.3 . .
C2B C3B H3B 120.3 . .
C5B C4B C3B 120.0(4) . .
C5B C4B H4B 120.0 . .
C3B C4B H4B 120.0 . .
C5B C6B C7B 119.6(4) . .
C5B C6B C8B 120.1(4) . .
C7B C6B C8B 120.3(4) . .
C4B C5B C6B 120.7(4) . .
C4B C5B C5B 112.8(6) . 7
C6B C5B C5B 126.5(5) . 7
C2B C7B C6B 119.6(5) . .
C2B C7B H7B 120.2 . .
C6B C7B H7B 120.2 . .
C6B C8B H8D 109.5 . .
C6B C8B H8E 109.5 . .
H8D C8B H8E 109.5 . .
C6B C8B H8F 109.5 . .
H8D C8B H8F 109.5 . .
H8E C8B H8F 109.5 . .
O11 C11 O11 129.5(19) . 11
O11 C11 C12 115.3(10) . .
O11 C11 C12 115.3(10) 11 .
C13 C12 C13 122.1(9) . 11
C13 C12 C11 118.9(4) . .
C13 C12 C11 118.9(4) 11 .
C12 C13 C14 119.1(6) . .
C12 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C13 C14 C15 118.6(6) . .
C13 C14 H14A 120.7 . .
C15 C14 H14A 120.7 . .
C14 C15 C14 122.4(9) 11 .
C14 C15 C16 118.8(4) 11 .
C14 C15 C16 118.8(4) . .
C17 C16 C17 125.9(12) 13_655 .
C17 C16 C19 3.9(8) 13_655 9_665
C17 C16 C19 122.0(11) . 9_665
C17 C16 C19 122.0(11) 13_655 5_565
C17 C16 C19 3.9(8) . 5_565
C19 C16 C19 118.0(15) 9_665 5_565
C17 C16 C15 117.0(6) 13_655 .
C17 C16 C15 117.0(6) . .
C19 C16 C15 121.0(8) 9_665 .
C19 C16 C15 121.0(7) 5_565 .
C19 C17 C19 22(5) 5_565 .
C19 C17 C16 142(5) 5_565 .
C19 C17 C16 120.0(6) . .
C19 C17 C17 25(5) 5_565 5_565
C19 C17 C17 2.9(8) . 5_565
C16 C17 C17 117.0(6) . 5_565
C19 C17 C18 99(5) 5_565 .
C19 C17 C18 120.9(11) . .
C16 C17 C18 119.1(9) . .
C17 C17 C18 123.8(9) 5_565 .
C17 C18 C19 6.2(11) . 5_565
C17 C18 H18A 107.9 . .
C19 C18 H18A 101.6 5_565 .
C17 C18 H18B 110.3 . .
C19 C18 H18B 113.2 5_565 .
H18A C18 H18B 109.5 . .
C17 C18 H18C 110.3 . .
C19 C18 H18C 113.2 5_565 .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 C19 155(5) 5_565 5_565
C17 C19 C17 152(6) 5_565 .
C19 C19 C17 2.9(8) 5_565 .
C17 C19 C16 34(5) 5_565 9_665
C19 C19 C16 121.0(7) 5_565 9_665
C17 C19 C16 118.1(13) . 9_665
C17 C19 C18 75(5) 5_565 5_565
C19 C19 C18 130.1(14) 5_565 5_565
C17 C19 C18 133(2) . 5_565
C16 C19 C18 108.9(16) 9_665 5_565
C17 C19 H19A 83.9 5_565 .
C19 C19 H19A 120.8 5_565 .
C17 C19 H19A 123.7 . .
C16 C19 H19A 118.2 9_665 .
C18 C19 H19A 9.3 5_565 .
O21 C21 O21 127.2(16) 3_655 .
O21 C21 C22 116.4(8) 3_655 .
O21 C21 C22 116.4(8) . .
C27 C22 C27 121.0(9) 3_655 .
C27 C22 C23 0.6(5) 3_655 .
C27 C22 C23 120.4(7) . .
C27 C22 C23 120.4(7) 3_655 3_655
C27 C22 C23 0.6(5) . 3_655
C23 C22 C23 119.8(9) . 3_655
C27 C22 C21 119.5(4) 3_655 .
C27 C22 C21 119.5(4) . .
C23 C22 C21 120.1(4) . .
C23 C22 C21 120.1(4) 3_655 .
C27 C23 C26 178(10) 3_655 3_655
C27 C23 N24 179(10) 3_655 .
C26 C23 N24 1.1(6) 3_655 .
C27 C23 C22 61(10) 3_655 .
C26 C23 C22 120.4(7) 3_655 .
N24 C23 C22 119.3(7) . .
C27 C23 H23A 58.6 3_655 .
C26 C23 H23A 119.7 3_655 .
N24 C23 H23A 120.8 . .
C22 C23 H23A 119.9 . .
C26 N24 C25 156(10) 3_655 .
C26 N24 C23 83(10) 3_655 .
C25 N24 C23 120.6(7) . .
C26 N24 C27 83(10) 3_655 3_655
C25 N24 C27 120.6(7) . 3_655
C23 N24 C27 0.0(6) . 3_655
C26 N24 Cu1 56(10) 3_655 .
C25 N24 Cu1 100.5(6) . .
C23 N24 Cu1 138.9(7) . .
C27 N24 Cu1 138.8(7) 3_655 .
N24 C25 N24 120.3(9) 3_655 .
N24 C25 C26 0.5(5) 3_655 .
N24 C25 C26 120.8(7) . .
N24 C25 C26 120.8(7) 3_655 3_655
N24 C25 C26 0.5(5) . 3_655
C26 C25 C26 121.2(9) . 3_655
N24 C25 C25 119.8(4) 3_655 9_656
N24 C25 C25 119.8(4) . 9_656
C26 C25 C25 119.4(4) . 9_656
C26 C25 C25 119.4(4) 3_655 9_656
N24 C25 Cu1 167.4(6) 3_655 .
N24 C25 Cu1 47.1(4) . .
C26 C25 Cu1 167.9(6) . .
C26 C25 Cu1 46.6(4) 3_655 .
C25 C25 Cu1 72.8(2) 9_656 .
N24 C25 Cu1 47.1(4) 3_655 9_656
N24 C25 Cu1 167.4(6) . 9_656
C26 C25 Cu1 46.6(4) . 9_656
C26 C25 Cu1 167.9(6) 3_655 9_656
C25 C25 Cu1 72.8(2) 9_656 9_656
Cu1 C25 Cu1 145.5(5) . 9_656
N24 C26 C23 95(10) 3_655 3_655
N24 C26 C25 24(10) 3_655 .
C23 C26 C25 119.0(7) 3_655 .
N24 C26 C27 96(10) 3_655 .
C23 C26 C27 0.0(6) 3_655 .
C25 C26 C27 119.1(7) . .
N24 C26 Cu1 124(10) 3_655 9_656
C23 C26 Cu1 140.7(7) 3_655 9_656
C25 C26 Cu1 100.3(6) . 9_656
C27 C26 Cu1 140.7(7) . 9_656
N24 C26 H26A 144.1 3_655 .
C23 C26 H26A 120.4 3_655 .
C25 C26 H26A 120.5 . .
C27 C26 H26A 120.4 . .
Cu1 C26 H26A 20.2 9_656 .
C23 C27 C22 118(10) 3_655 .
C23 C27 C26 2(10) 3_655 .
C22 C27 C26 119.8(7) . .
C23 C27 N24 1(10) 3_655 3_655
C22 C27 N24 118.7(7) . 3_655
C26 C27 N24 1.1(6) . 3_655
C23 C27 H27A 121.6 3_655 .
C22 C27 H27A 120.5 . .
C26 C27 H27A 119.7 . .
N24 C27 H27A 120.8 3_655 .
C26 Cu1 C26 100.7(8) 3_655 9_656
C26 Cu1 N24 0.7(4) 3_655 .
C26 Cu1 N24 100.0(7) 9_656 .
C26 Cu1 N24 100.0(7) 3_655 11_556
C26 Cu1 N24 0.7(4) 9_656 11_556
N24 Cu1 N24 99.3(8) . 11_556
C26 Cu1 N1S 108.6(6) 3_655 13_655
C26 Cu1 N1S 108.6(6) 9_656 13_655
N24 Cu1 N1S 108.8(6) . 13_655
N24 Cu1 N1S 108.8(6) 11_556 13_655
C26 Cu1 N1S 108.6(6) 3_655 .
C26 Cu1 N1S 108.6(6) 9_656 .
N24 Cu1 N1S 108.8(6) . .
N24 Cu1 N1S 108.8(6) 11_556 .
N1S Cu1 N1S 120.2(17) 13_655 .
C26 Cu1 C25 67.6(6) 3_655 9_656
C26 Cu1 C25 33.1(3) 9_656 9_656
N24 Cu1 C25 66.9(6) . 9_656
N24 Cu1 C25 32.4(3) 11_556 9_656
N1S Cu1 C25 118.4(8) 13_655 9_656
N1S Cu1 C25 118.4(8) . 9_656
C26 Cu1 C25 33.1(3) 3_655 .
C26 Cu1 C25 67.6(6) 9_656 .
N24 Cu1 C25 32.4(3) . .
N24 Cu1 C25 66.9(6) 11_556 .
N1S Cu1 C25 118.4(8) 13_655 .
N1S Cu1 C25 118.4(8) . .
C25 Cu1 C25 34.5(5) 9_656 .
C26 Cu1 I1 111.7(4) 3_655 .
C26 Cu1 I1 111.7(4) 9_656 .
N24 Cu1 I1 112.0(4) . .
N24 Cu1 I1 112.0(4) 11_556 .
N1S Cu1 I1 5.5(16) 13_655 .
N1S Cu1 I1 114.8(3) . .
C25 Cu1 I1 123.5(7) 9_656 .
C25 Cu1 I1 123.5(7) . .
C26 Cu1 I1 111.7(4) 3_655 13_655
C26 Cu1 I1 111.7(4) 9_656 13_655
N24 Cu1 I1 112.0(4) . 13_655
N24 Cu1 I1 112.0(4) 11_556 13_655
N1S Cu1 I1 114.8(3) 13_655 13_655
N1S Cu1 I1 5.5(16) . 13_655
C25 Cu1 I1 123.5(7) 9_656 13_655
C25 Cu1 I1 123.5(7) . 13_655
I1 Cu1 I1 109.3(16) . 13_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1S 2.134(4) 3_655
Zr1 O1S 2.134(4) .
Zr1 O2S 2.142(5) 13_655
Zr1 O2S 2.142(5) .
Zr1 O11 2.198(7) .
Zr1 O1 2.195(5) .
Zr1 O1 2.195(5) 13_655
Zr1 O21 2.216(6) .
Zr1 Zr1 3.4792(12) 3_655
Zr1 Zr1 3.4892(12) 11
Zr1 Zr2 3.5034(8) .
Zr1 Zr2 3.5035(8) 9_655
Zr2 O1S 2.122(7) .
Zr2 O1S 2.122(7) 11
Zr2 O2S 2.125(7) .
Zr2 O2S 2.125(7) 5
Zr2 O2 2.235(5) 5
Zr2 O2 2.235(5) 14
Zr2 O2 2.235(5) 11
Zr2 O2 2.235(5) .
Zr2 Zr1 3.5034(8) 3_655
Zr2 Zr1 3.5034(8) 11
Zr2 Zr1 3.5034(8) 9_655
O1S Zr1 2.134(4) 3_655
O2S Zr1 2.142(5) 11
O2 C1 1.360(10) .
O1 C1 1.319(9) .
O11 C11 1.287(12) .
O21 C21 1.259(10) .
C1 C2A 1.508(5) .
C1 C2B 1.509(5) .
C2A C3A 1.393(5) .
C2A C7A 1.393(5) .
C3A C4A 1.395(4) .
C3A H3A 0.9500 .
C4A C5A 1.386(4) .
C4A H4A 0.9500 .
C6A C7A 1.392(4) .
C6A C5A 1.393(4) .
C6A C8A 1.546(10) .
C5A C5A 1.477(18) 7
C7A H7A 0.9500 .
C8A H8A 0.9800 .
C8A H8B 0.9800 .
C8A H8C 0.9800 .
C2B C7B 1.393(5) .
C2B C3B 1.395(5) .
C3B C4B 1.393(4) .
C3B H3B 0.9500 .
C4B C5B 1.388(4) .
C4B H4B 0.9500 .
C6B C5B 1.391(4) .
C6B C7B 1.394(4) .
C6B C8B 1.537(9) .
C5B C5B 1.491(16) 7
C7B H7B 0.9500 .
C8B H8D 0.9800 .
C8B H8E 0.9800 .
C8B H8F 0.9800 .
C11 O11 1.287(12) 11
C11 C12 1.47(2) .
C12 C13 1.394(5) .
C12 C13 1.394(5) 11
C13 C14 1.396(5) .
C13 H13A 0.9500 .
C14 C15 1.398(5) .
C14 H14A 0.9500 .
C15 C14 1.398(5) 11
C15 C16 1.511(5) .
C16 C17 1.393(5) 13_655
C16 C17 1.394(5) .
C16 C19 1.53(3) 9_665
C16 C19 1.53(3) 5_565
C17 C19 0.17(3) 5_565
C17 C19 1.388(5) .
C17 C17 1.54(3) 5_565
C17 C18 1.511(9) .
C18 C19 1.547(18) 5_565
C18 H18A 0.9601 .
C18 H18B 0.9599 .
C18 H18C 0.9599 .
C19 C17 0.17(3) 5_565
C19 C19 1.23(3) 5_565
C19 C16 1.53(3) 9_665
C19 C18 1.547(18) 5_565
C19 H19A 0.9599 .
C21 O21 1.259(10) 3_655
C21 C22 1.47(2) .
C22 C27 1.383(8) 3_655
C22 C27 1.383(8) .
C22 C23 1.390(9) .
C22 C23 1.390(8) 3_655
C23 C27 0.016(12) 3_655
C23 C26 1.380(12) 3_655
C23 N24 1.382(8) .
C23 H23A 0.9602 .
N24 C26 0.027(15) 3_655
N24 C25 1.365(8) .
N24 C27 1.398(12) 3_655
N24 Cu1 1.866(12) .
C25 N24 1.365(8) 3_655
C25 C26 1.390(8) .
C25 C26 1.390(9) 3_655
C25 C25 1.49(2) 9_656
C25 Cu1 2.505(12) .
C25 Cu1 2.505(12) 9_656
C26 N24 0.027(15) 3_655
C26 C23 1.380(12) 3_655
C26 C27 1.395(8) .
C26 Cu1 1.851(12) 9_656
C26 H26A 0.9600 .
C27 C23 0.016(12) 3_655
C27 N24 1.398(12) 3_655
C27 H27A 0.9601 .
Cu1 C26 1.851(12) 3_655
Cu1 C26 1.851(12) 9_656
Cu1 N24 1.866(12) 11_556
Cu1 N1S 1.949(5) 13_655
Cu1 N1S 1.949(5) .
Cu1 C25 2.505(12) 9_656
Cu1 I1 2.594(5) .
Cu1 I1 2.594(5) 13_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1S Zr1 Zr2 O1S 54.5(3) 3_655 .
O2S Zr1 Zr2 O1S 123.7(4) 13_655 .
O2S Zr1 Zr2 O1S 178.4(5) . .
O11 Zr1 Zr2 O1S -159.0(4) . .
O1 Zr1 Zr2 O1S -90.2(4) . .
O1 Zr1 Zr2 O1S 86.0(7) 13_655 .
O21 Zr1 Zr2 O1S -22.5(4) . .
Zr1 Zr1 Zr2 O1S 34.4(4) 3_655 .
Zr1 Zr1 Zr2 O1S 143.5(4) 11 .
Zr2 Zr1 Zr2 O1S 89.0(4) 9_655 .
O1S Zr1 Zr2 O1S -69.2(3) 3_655 11
O1S Zr1 Zr2 O1S -123.8(5) . 11
O2S Zr1 Zr2 O1S -0.1(2) 13_655 11
O2S Zr1 Zr2 O1S 54.6(4) . 11
O11 Zr1 Zr2 O1S 77.3(2) . 11
O1 Zr1 Zr2 O1S 145.99(18) . 11
O1 Zr1 Zr2 O1S -37.8(6) 13_655 11
O21 Zr1 Zr2 O1S -146.3(2) . 11
Zr1 Zr1 Zr2 O1S -89.39(12) 3_655 11
Zr1 Zr1 Zr2 O1S 19.78(12) 11 11
Zr2 Zr1 Zr2 O1S -34.73(12) 9_655 11
O1S Zr1 Zr2 O2S -123.8(4) 3_655 .
O1S Zr1 Zr2 O2S -178.4(5) . .
O2S Zr1 Zr2 O2S -54.7(4) 13_655 .
O11 Zr1 Zr2 O2S 22.7(4) . .
O1 Zr1 Zr2 O2S 91.4(4) . .
O1 Zr1 Zr2 O2S -92.4(7) 13_655 .
O21 Zr1 Zr2 O2S 159.1(4) . .
Zr1 Zr1 Zr2 O2S -144.0(4) 3_655 .
Zr1 Zr1 Zr2 O2S -34.8(4) 11 .
Zr2 Zr1 Zr2 O2S -89.3(4) 9_655 .
O1S Zr1 Zr2 O2S 0.5(2) 3_655 5
O1S Zr1 Zr2 O2S -54.1(4) . 5
O2S Zr1 Zr2 O2S 69.6(3) 13_655 5
O2S Zr1 Zr2 O2S 124.3(5) . 5
O11 Zr1 Zr2 O2S 147.0(2) . 5
O1 Zr1 Zr2 O2S -144.3(2) . 5
O1 Zr1 Zr2 O2S 31.9(6) 13_655 5
O21 Zr1 Zr2 O2S -76.6(2) . 5
Zr1 Zr1 Zr2 O2S -19.69(13) 3_655 5
Zr1 Zr1 Zr2 O2S 89.49(13) 11 5
Zr2 Zr1 Zr2 O2S 34.98(13) 9_655 5
O1S Zr1 Zr2 O2 -33.9(7) 3_655 5
O1S Zr1 Zr2 O2 -88.5(7) . 5
O2S Zr1 Zr2 O2 35.2(7) 13_655 5
O2S Zr1 Zr2 O2 89.9(8) . 5
O11 Zr1 Zr2 O2 112.6(7) . 5
O1 Zr1 Zr2 O2 -178.7(6) . 5
O1 Zr1 Zr2 O2 -2.5(9) 13_655 5
O21 Zr1 Zr2 O2 -111.0(6) . 5
Zr1 Zr1 Zr2 O2 -54.1(6) 3_655 5
Zr1 Zr1 Zr2 O2 55.1(6) 11 5
Zr2 Zr1 Zr2 O2 0.6(6) 9_655 5
O1S Zr1 Zr2 O2 78.0(3) 3_655 14
O1S Zr1 Zr2 O2 23.5(4) . 14
O2S Zr1 Zr2 O2 147.2(3) 13_655 14
O2S Zr1 Zr2 O2 -158.2(5) . 14
O11 Zr1 Zr2 O2 -135.5(3) . 14
O1 Zr1 Zr2 O2 -66.8(2) . 14
O1 Zr1 Zr2 O2 109.4(7) 13_655 14
O21 Zr1 Zr2 O2 0.9(3) . 14
Zr1 Zr1 Zr2 O2 57.8(2) 3_655 14
Zr1 Zr1 Zr2 O2 167.0(2) 11 14
Zr2 Zr1 Zr2 O2 112.5(2) 9_655 14
O1S Zr1 Zr2 O2 -147.0(3) 3_655 11
O1S Zr1 Zr2 O2 158.5(4) . 11
O2S Zr1 Zr2 O2 -77.9(2) 13_655 11
O2S Zr1 Zr2 O2 -23.2(4) . 11
O11 Zr1 Zr2 O2 -0.5(3) . 11
O1 Zr1 Zr2 O2 68.2(2) . 11
O1 Zr1 Zr2 O2 -115.6(6) 13_655 11
O21 Zr1 Zr2 O2 135.9(2) . 11
Zr1 Zr1 Zr2 O2 -167.18(18) 3_655 11
Zr1 Zr1 Zr2 O2 -58.00(17) 11 11
Zr2 Zr1 Zr2 O2 -112.51(17) 9_655 11
O1S Zr1 Zr2 O2 145.7(3) 3_655 .
O1S Zr1 Zr2 O2 91.1(4) . .
O2S Zr1 Zr2 O2 -145.2(2) 13_655 .
O2S Zr1 Zr2 O2 -90.5(4) . .
O11 Zr1 Zr2 O2 -67.9(2) . .
O1 Zr1 Zr2 O2 0.9(2) . .
O1 Zr1 Zr2 O2 177.1(6) 13_655 .
O21 Zr1 Zr2 O2 68.6(2) . .
Zr1 Zr1 Zr2 O2 125.48(17) 3_655 .
Zr1 Zr1 Zr2 O2 -125.34(17) 11 .
Zr2 Zr1 Zr2 O2 -179.85(17) 9_655 .
O1S Zr1 Zr2 Zr1 20.17(19) 3_655 3_655
O1S Zr1 Zr2 Zr1 -34.4(4) . 3_655
O2S Zr1 Zr2 Zr1 89.31(18) 13_655 3_655
O2S Zr1 Zr2 Zr1 144.0(4) . 3_655
O11 Zr1 Zr2 Zr1 166.67(19) . 3_655
O1 Zr1 Zr2 Zr1 -124.61(14) . 3_655
O1 Zr1 Zr2 Zr1 51.6(6) 13_655 3_655
O21 Zr1 Zr2 Zr1 -56.89(16) . 3_655
Zr1 Zr1 Zr2 Zr1 109.177(13) 11 3_655
Zr2 Zr1 Zr2 Zr1 54.667(15) 9_655 3_655
O1S Zr1 Zr2 Zr1 -89.00(19) 3_655 11
O1S Zr1 Zr2 Zr1 -143.5(4) . 11
O2S Zr1 Zr2 Zr1 -19.87(18) 13_655 11
O2S Zr1 Zr2 Zr1 34.8(4) . 11
O11 Zr1 Zr2 Zr1 57.49(19) . 11
O1 Zr1 Zr2 Zr1 126.21(14) . 11
O1 Zr1 Zr2 Zr1 -57.6(6) 13_655 11
O21 Zr1 Zr2 Zr1 -166.07(16) . 11
Zr1 Zr1 Zr2 Zr1 -109.177(13) 3_655 11
Zr2 Zr1 Zr2 Zr1 -54.510(15) 9_655 11
O1S Zr1 Zr2 Zr1 -34.50(19) 3_655 9_655
O1S Zr1 Zr2 Zr1 -89.0(4) . 9_655
O2S Zr1 Zr2 Zr1 34.64(18) 13_655 9_655
O2S Zr1 Zr2 Zr1 89.3(4) . 9_655
O11 Zr1 Zr2 Zr1 112.00(19) . 9_655
O1 Zr1 Zr2 Zr1 -179.28(15) . 9_655
O1 Zr1 Zr2 Zr1 -3.1(6) 13_655 9_655
O21 Zr1 Zr2 Zr1 -111.56(16) . 9_655
Zr1 Zr1 Zr2 Zr1 -54.668(15) 3_655 9_655
Zr1 Zr1 Zr2 Zr1 54.509(15) 11 9_655
Zr2 Zr1 Zr2 Zr1 0.0 9_655 9_655
O1S Zr2 O1S Zr1 -60.7(3) 11 3_655
O2S Zr2 O1S Zr1 -120.3(4) . 3_655
O2S Zr2 O1S Zr1 -1.0(3) 5 3_655
O2 Zr2 O1S Zr1 34.0(7) 5 3_655
O2 Zr2 O1S Zr1 80.9(3) 14 3_655
O2 Zr2 O1S Zr1 -155.3(3) 11 3_655
O2 Zr2 O1S Zr1 157.8(4) . 3_655
Zr1 Zr2 O1S Zr1 -121.3(6) . 3_655
Zr1 Zr2 O1S Zr1 -90.4(3) 11 3_655
Zr1 Zr2 O1S Zr1 -30.9(3) 9_655 3_655
O1S Zr2 O1S Zr1 60.7(3) 11 .
O2S Zr2 O1S Zr1 1.0(3) . .
O2S Zr2 O1S Zr1 120.3(4) 5 .
O2 Zr2 O1S Zr1 155.3(3) 5 .
O2 Zr2 O1S Zr1 -157.8(4) 14 .
O2 Zr2 O1S Zr1 -34.0(7) 11 .
O2 Zr2 O1S Zr1 -80.9(3) . .
Zr1 Zr2 O1S Zr1 121.3(6) 3_655 .
Zr1 Zr2 O1S Zr1 30.9(3) 11 .
Zr1 Zr2 O1S Zr1 90.4(3) 9_655 .
O1S Zr1 O1S Zr2 -120.4(2) 3_655 .
O2S Zr1 O1S Zr2 -61.3(4) 13_655 .
O2S Zr1 O1S Zr2 -1.0(3) . .
O11 Zr1 O1S Zr2 32.7(7) . .
O1 Zr1 O1S Zr2 81.9(3) . .
O1 Zr1 O1S Zr2 -158.0(3) 13_655 .
O21 Zr1 O1S Zr2 158.4(4) . .
Zr1 Zr1 O1S Zr2 -122.3(6) 3_655 .
Zr1 Zr1 O1S Zr2 -31.0(3) 11 .
Zr2 Zr1 O1S Zr2 -91.1(3) 9_655 .
O1S Zr1 O1S Zr1 1.9(5) 3_655 3_655
O2S Zr1 O1S Zr1 61.0(4) 13_655 3_655
O2S Zr1 O1S Zr1 121.3(4) . 3_655
O11 Zr1 O1S Zr1 154.9(4) . 3_655
O1 Zr1 O1S Zr1 -155.9(4) . 3_655
O1 Zr1 O1S Zr1 -35.8(6) 13_655 3_655
O21 Zr1 O1S Zr1 -79.4(3) . 3_655
Zr1 Zr1 O1S Zr1 91.2(3) 11 3_655
Zr2 Zr1 O1S Zr1 122.3(6) . 3_655
Zr2 Zr1 O1S Zr1 31.1(3) 9_655 3_655
O1S Zr2 O2S Zr1 -1.0(3) . .
O1S Zr2 O2S Zr1 -119.6(5) 11 .
O2S Zr2 O2S Zr1 -60.3(3) 5 .
O2 Zr2 O2S Zr1 -155.3(3) 5 .
O2 Zr2 O2S Zr1 34.6(8) 14 .
O2 Zr2 O2S Zr1 158.0(4) 11 .
O2 Zr2 O2S Zr1 81.3(3) . .
Zr1 Zr2 O2S Zr1 -30.4(3) 3_655 .
Zr1 Zr2 O2S Zr1 -120.6(7) 11 .
Zr1 Zr2 O2S Zr1 -90.2(3) 9_655 .
O1S Zr2 O2S Zr1 119.6(5) . 11
O1S Zr2 O2S Zr1 1.0(3) 11 11
O2S Zr2 O2S Zr1 60.3(3) 5 11
O2 Zr2 O2S Zr1 -34.6(8) 5 11
O2 Zr2 O2S Zr1 155.3(3) 14 11
O2 Zr2 O2S Zr1 -81.3(3) 11 11
O2 Zr2 O2S Zr1 -158.0(4) . 11
Zr1 Zr2 O2S Zr1 120.6(7) . 11
Zr1 Zr2 O2S Zr1 90.2(3) 3_655 11
Zr1 Zr2 O2S Zr1 30.4(3) 9_655 11
O1S Zr1 O2S Zr2 61.1(4) 3_655 .
O1S Zr1 O2S Zr2 1.0(3) . .
O2S Zr1 O2S Zr2 120.3(2) 13_655 .
O11 Zr1 O2S Zr2 -158.3(4) . .
O1 Zr1 O2S Zr2 -80.9(4) . .
O1 Zr1 O2S Zr2 157.3(3) 13_655 .
O21 Zr1 O2S Zr2 -32.4(7) . .
Zr1 Zr1 O2S Zr2 30.7(3) 3_655 .
Zr1 Zr1 O2S Zr2 121.4(6) 11 .
Zr2 Zr1 O2S Zr2 90.9(3) 9_655 .
O1S Zr1 O2S Zr1 -60.3(4) 3_655 11
O1S Zr1 O2S Zr1 -120.4(4) . 11
O2S Zr1 O2S Zr1 -1.1(5) 13_655 11
O11 Zr1 O2S Zr1 80.2(3) . 11
O1 Zr1 O2S Zr1 157.6(4) . 11
O1 Zr1 O2S Zr1 35.9(7) 13_655 11
O21 Zr1 O2S Zr1 -153.8(3) . 11
Zr1 Zr1 O2S Zr1 -90.7(3) 3_655 11
Zr2 Zr1 O2S Zr1 -121.4(6) . 11
Zr2 Zr1 O2S Zr1 -30.5(3) 9_655 11
O1S Zr2 O2 C1 38.1(6) . .
O1S Zr2 O2 C1 -66.4(8) 11 .
O2S Zr2 O2 C1 -33.1(6) . .
O2S Zr2 O2 C1 71.9(9) 5 .
O2 Zr2 O2 C1 -177.5(7) 5 .
O2 Zr2 O2 C1 119.5(6) 14 .
O2 Zr2 O2 C1 -114.3(6) 11 .
Zr1 Zr2 O2 C1 2.7(6) . .
Zr1 Zr2 O2 C1 51.5(7) 3_655 .
Zr1 Zr2 O2 C1 -46.4(7) 11 .
Zr1 Zr2 O2 C1 2.1(12) 9_655 .
O1S Zr1 O1 C1 -76.4(8) 3_655 .
O1S Zr1 O1 C1 -40.4(6) . .
O2S Zr1 O1 C1 65.6(8) 13_655 .
O2S Zr1 O1 C1 30.2(6) . .
O11 Zr1 O1 C1 110.5(7) . .
O1 Zr1 O1 C1 175.9(5) 13_655 .
O21 Zr1 O1 C1 -120.7(7) . .
Zr1 Zr1 O1 C1 -55.1(6) 3_655 .
Zr1 Zr1 O1 C1 44.0(6) 11 .
Zr2 Zr1 O1 C1 -5.1(6) . .
Zr2 Zr1 O1 C1 -8.3(11) 9_655 .
O1S Zr1 O11 C11 68.3(5) 3_655 .
O1S Zr1 O11 C11 -68.3(5) . .
O2S Zr1 O11 C11 36.4(2) 13_655 .
O2S Zr1 O11 C11 -36.4(2) . .
O1 Zr1 O11 C11 -118.37(17) . .
O1 Zr1 O11 C11 118.37(17) 13_655 .
O21 Zr1 O11 C11 180.0 . .
Zr1 Zr1 O11 C11 0.000(2) 3_655 .
Zr1 Zr1 O11 C11 0.000(1) 11 .
Zr2 Zr1 O11 C11 -49.31(7) . .
Zr2 Zr1 O11 C11 49.31(7) 9_655 .
O1S Zr1 O21 C21 -36.33(18) 3_655 .
O1S Zr1 O21 C21 36.33(18) . .
O2S Zr1 O21 C21 -68.1(5) 13_655 .
O2S Zr1 O21 C21 68.1(5) . .
O11 Zr1 O21 C21 180.000(1) . .
O1 Zr1 O21 C21 117.88(16) . .
O1 Zr1 O21 C21 -117.87(16) 13_655 .
Zr1 Zr1 O21 C21 0.000(1) 3_655 .
Zr1 Zr1 O21 C21 0.000(2) 11 .
Zr2 Zr1 O21 C21 49.16(6) . .
Zr2 Zr1 O21 C21 -49.16(6) 9_655 .
Zr1 O1 C1 O2 9.9(12) . .
Zr1 O1 C1 C2A -173.6(5) . .
Zr1 O1 C1 C2B -175.1(4) . .
Zr2 O2 C1 O1 -8.1(12) . .
Zr2 O2 C1 C2A 175.3(6) . .
Zr2 O2 C1 C2B 176.9(4) . .
O1 C1 C2A C3A -21.0(10) . .
O2 C1 C2A C3A 156.1(11) . .
C2B C1 C2A C3A 23(15) . .
O1 C1 C2A C7A 159.0(10) . .
O2 C1 C2A C7A -23.9(11) . .
C2B C1 C2A C7A -157(15) . .
C7A C2A C3A C4A 0.00(4) . .
C1 C2A C3A C4A 180.00(3) . .
C2A C3A C4A C5A 0.00(6) . .
C3A C4A C5A C6A 0.00(8) . .
C3A C4A C5A C5A -173.0(14) . 7
C7A C6A C5A C4A 0.00(8) . .
C8A C6A C5A C4A 180.00(5) . .
C7A C6A C5A C5A 173.5(12) . 7
C8A C6A C5A C5A -6.5(12) . 7
C5A C6A C7A C2A 0.00(8) . .
C8A C6A C7A C2A 180.00(4) . .
C3A C2A C7A C6A 0.00(6) . .
C1 C2A C7A C6A 180.00(3) . .
O1 C1 C2B C7B -164.5(8) . .
O2 C1 C2B C7B 11.3(9) . .
C2A C1 C2B C7B 59(15) . .
O1 C1 C2B C3B 15.5(8) . .
O2 C1 C2B C3B -168.7(9) . .
C2A C1 C2B C3B -121(15) . .
C7B C2B C3B C4B 0.00(4) . .
C1 C2B C3B C4B 180.00(3) . .
C2B C3B C4B C5B 0.00(6) . .
C3B C4B C5B C6B 0.00(8) . .
C3B C4B C5B C5B 177.3(16) . 7
C7B C6B C5B C4B 0.00(8) . .
C8B C6B C5B C4B 180.00(5) . .
C7B C6B C5B C5B -176.8(18) . 7
C8B C6B C5B C5B 3.2(18) . 7
C3B C2B C7B C6B 0.00(6) . .
C1 C2B C7B C6B 180.00(4) . .
C5B C6B C7B C2B 0.00(8) . .
C8B C6B C7B C2B 180.00(4) . .
Zr1 O11 C11 O11 0.000(2) . 11
Zr1 O11 C11 C12 180.0 . .
O11 C11 C12 C13 0.000(1) . .
O11 C11 C12 C13 180.0 11 .
O11 C11 C12 C13 180.000(1) . 11
O11 C11 C12 C13 0.0 11 11
C13 C12 C13 C14 0.0 11 .
C11 C12 C13 C14 180.0 . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C14 0.0 . 11
C13 C14 C15 C16 180.000(1) . .
C14 C15 C16 C17 -90.0 11 13_655
C14 C15 C16 C17 90.0 . 13_655
C14 C15 C16 C17 90.0 11 .
C14 C15 C16 C17 -90.0 . .
C14 C15 C16 C19 -90.0 11 9_665
C14 C15 C16 C19 90.0 . 9_665
C14 C15 C16 C19 90.0 11 5_565
C14 C15 C16 C19 -90.0 . 5_565
C17 C16 C17 C19 0.0 13_655 5_565
C19 C16 C17 C19 0.0 9_665 5_565
C15 C16 C17 C19 180.0 . 5_565
C17 C16 C17 C19 0.0 13_655 .
C19 C16 C17 C19 0.0 9_665 .
C19 C16 C17 C19 0.0 5_565 .
C15 C16 C17 C19 180.0 . .
C17 C16 C17 C17 0.0 13_655 5_565
C19 C16 C17 C17 0.0 9_665 5_565
C19 C16 C17 C17 0.0 5_565 5_565
C15 C16 C17 C17 180.0 . 5_565
C17 C16 C17 C18 180.0 13_655 .
C19 C16 C17 C18 180.0 9_665 .
C19 C16 C17 C18 180.0 5_565 .
C15 C16 C17 C18 0.0 . .
C19 C17 C18 C19 0.0 . 5_565
C16 C17 C18 C19 180.0 . 5_565
C17 C17 C18 C19 0.0 5_565 5_565
C19 C17 C19 C17 180.0 5_565 5_565
C16 C17 C19 C17 0.0 . 5_565
C18 C17 C19 C17 180.0 . 5_565
C16 C17 C19 C19 180.0 . 5_565
C17 C17 C19 C19 180.0 5_565 5_565
C18 C17 C19 C19 0.0 . 5_565
C19 C17 C19 C16 180.0 5_565 9_665
C16 C17 C19 C16 0.0 . 9_665
C17 C17 C19 C16 0.0 5_565 9_665
C18 C17 C19 C16 180.0 . 9_665
C19 C17 C19 C18 0.0 5_565 5_565
C16 C17 C19 C18 180.0 . 5_565
C17 C17 C19 C18 180.0 5_565 5_565
C18 C17 C19 C18 0.0 . 5_565
Zr1 O21 C21 O21 0.000(2) . 3_655
Zr1 O21 C21 C22 180.000(1) . .
O21 C21 C22 C27 180.0 3_655 3_655
O21 C21 C22 C27 0.000(1) . 3_655
O21 C21 C22 C27 0.000(1) 3_655 .
O21 C21 C22 C27 180.000(1) . .
O21 C21 C22 C23 180.0 3_655 .
O21 C21 C22 C23 0.000(1) . .
O21 C21 C22 C23 0.0 3_655 3_655
O21 C21 C22 C23 180.000(1) . 3_655
C27 C22 C23 C27 180.00(9) . 3_655
C23 C22 C23 C27 180.00(9) 3_655 3_655
C21 C22 C23 C27 0.00(9) . 3_655
C27 C22 C23 C26 180.00(12) 3_655 3_655
C27 C22 C23 C26 0.000(1) . 3_655
C23 C22 C23 C26 0.000(1) 3_655 3_655
C21 C22 C23 C26 180.0 . 3_655
C27 C22 C23 N24 180.00(12) 3_655 .
C27 C22 C23 N24 0.0 . .
C23 C22 C23 N24 0.0 3_655 .
C21 C22 C23 N24 180.0 . .
C27 C23 N24 C26 0(100) 3_655 3_655
C22 C23 N24 C26 180.00(5) . 3_655
C27 C23 N24 C25 180(100) 3_655 .
C26 C23 N24 C25 180.00(5) 3_655 .
C22 C23 N24 C25 0.000(1) . .
C26 C23 N24 C27 0(100) 3_655 3_655
C22 C23 N24 C27 180(100) . 3_655
C27 C23 N24 Cu1 0(100) 3_655 .
C26 C23 N24 Cu1 0.00(5) 3_655 .
C22 C23 N24 Cu1 180.000(1) . .
C26 N24 C25 N24 180.00(16) 3_655 3_655
C23 N24 C25 N24 0.000(1) . 3_655
C27 N24 C25 N24 0.000(1) 3_655 3_655
Cu1 N24 C25 N24 180.0 . 3_655
C26 N24 C25 C26 180.00(16) 3_655 .
C23 N24 C25 C26 0.000(1) . .
C27 N24 C25 C26 0.000(1) 3_655 .
Cu1 N24 C25 C26 180.0 . .
C23 N24 C25 C26 180.0(2) . 3_655
C27 N24 C25 C26 180.0(2) 3_655 3_655
Cu1 N24 C25 C26 0.0(2) . 3_655
C26 N24 C25 C25 0.00(16) 3_655 9_656
C23 N24 C25 C25 180.000(1) . 9_656
C27 N24 C25 C25 180.000(1) 3_655 9_656
Cu1 N24 C25 C25 0.000(1) . 9_656
C26 N24 C25 Cu1 0.00(16) 3_655 .
C23 N24 C25 Cu1 180.000(1) . .
C27 N24 C25 Cu1 180.000(1) 3_655 .
C26 N24 C25 Cu1 180.00(16) 3_655 9_656
C23 N24 C25 Cu1 0.000(4) . 9_656
C27 N24 C25 Cu1 0.000(4) 3_655 9_656
Cu1 N24 C25 Cu1 180.000(3) . 9_656
N24 C25 C26 N24 0.00(12) . 3_655
C26 C25 C26 N24 0.00(12) 3_655 3_655
C25 C25 C26 N24 180.00(12) 9_656 3_655
Cu1 C25 C26 N24 0.00(12) . 3_655
Cu1 C25 C26 N24 180.00(12) 9_656 3_655
N24 C25 C26 C23 0.00(16) 3_655 3_655
N24 C25 C26 C23 0.000(1) . 3_655
C26 C25 C26 C23 0.000(1) 3_655 3_655
C25 C25 C26 C23 180.0 9_656 3_655
Cu1 C25 C26 C23 0.000(5) . 3_655
Cu1 C25 C26 C23 180.000(1) 9_656 3_655
N24 C25 C26 C27 0.00(16) 3_655 .
N24 C25 C26 C27 0.000(1) . .
C26 C25 C26 C27 0.000(1) 3_655 .
C25 C25 C26 C27 180.0 9_656 .
Cu1 C25 C26 C27 0.000(5) . .
Cu1 C25 C26 C27 180.000(1) 9_656 .
N24 C25 C26 Cu1 180.00(16) 3_655 9_656
N24 C25 C26 Cu1 180.0 . 9_656
C26 C25 C26 Cu1 180.0 3_655 9_656
C25 C25 C26 Cu1 0.0 9_656 9_656
Cu1 C25 C26 Cu1 180.000(5) . 9_656
C27 C22 C27 C23 0.00(6) 3_655 3_655
C23 C22 C27 C23 0.00(6) . 3_655
C21 C22 C27 C23 180.00(6) . 3_655
C27 C22 C27 C26 0.0 3_655 .
C23 C22 C27 C26 0.0 . .
C23 C22 C27 C26 0.00(6) 3_655 .
C21 C22 C27 C26 180.0 . .
C27 C22 C27 N24 0.0 3_655 3_655
C23 C22 C27 N24 0.0 . 3_655
C23 C22 C27 N24 0.00(6) 3_655 3_655
C21 C22 C27 N24 180.0 . 3_655
N24 C26 C27 C23 0(100) 3_655 3_655
C25 C26 C27 C23 0(100) . 3_655
Cu1 C26 C27 C23 180(100) 9_656 3_655
N24 C26 C27 C22 0.00(4) 3_655 .
C23 C26 C27 C22 0(100) 3_655 .
C25 C26 C27 C22 0.000(1) . .
Cu1 C26 C27 C22 180.0 9_656 .
C23 C26 C27 N24 0(100) 3_655 3_655
C25 C26 C27 N24 0.00(5) . 3_655
Cu1 C26 C27 N24 180.00(5) 9_656 3_655
C25 N24 Cu1 C26 180.00(7) . 3_655
C23 N24 Cu1 C26 0.00(7) . 3_655
C27 N24 Cu1 C26 0.00(7) 3_655 3_655
C26 N24 Cu1 C26 180.00(6) 3_655 9_656
C25 N24 Cu1 C26 0.0 . 9_656
C23 N24 Cu1 C26 180.000(2) . 9_656
C27 N24 Cu1 C26 180.000(1) 3_655 9_656
C26 N24 Cu1 N24 180.00(6) 3_655 11_556
C25 N24 Cu1 N24 0.0 . 11_556
C23 N24 Cu1 N24 180.000(2) . 11_556
C27 N24 Cu1 N24 180.000(2) 3_655 11_556
C26 N24 Cu1 N1S -66.3(7) 3_655 13_655
C25 N24 Cu1 N1S 113.7(7) . 13_655
C23 N24 Cu1 N1S -66.3(7) . 13_655
C27 N24 Cu1 N1S -66.3(7) 3_655 13_655
C26 N24 Cu1 N1S 66.3(7) 3_655 .
C25 N24 Cu1 N1S -113.7(7) . .
C23 N24 Cu1 N1S 66.3(7) . .
C27 N24 Cu1 N1S 66.3(7) 3_655 .
C26 N24 Cu1 C25 180.00(6) 3_655 9_656
C25 N24 Cu1 C25 0.0 . 9_656
C23 N24 Cu1 C25 180.000(2) . 9_656
C27 N24 Cu1 C25 180.000(2) 3_655 9_656
C26 N24 Cu1 C25 180.00(6) 3_655 .
C23 N24 Cu1 C25 180.000(2) . .
C27 N24 Cu1 C25 180.000(2) 3_655 .
C26 N24 Cu1 I1 -61.6(8) 3_655 .
C25 N24 Cu1 I1 118.4(8) . .
C23 N24 Cu1 I1 -61.6(8) . .
C27 N24 Cu1 I1 -61.6(8) 3_655 .
C26 N24 Cu1 I1 61.6(8) 3_655 13_655
C25 N24 Cu1 I1 -118.4(8) . 13_655
C23 N24 Cu1 I1 61.6(8) . 13_655
C27 N24 Cu1 I1 61.6(8) 3_655 13_655
N24 C25 Cu1 C26 0.000(3) 3_655 3_655
N24 C25 Cu1 C26 0.000(2) . 3_655
C26 C25 Cu1 C26 0.000(3) . 3_655
C25 C25 Cu1 C26 180.000(1) 9_656 3_655
Cu1 C25 Cu1 C26 180.000(2) 9_656 3_655
N24 C25 Cu1 C26 180.000(3) 3_655 9_656
N24 C25 Cu1 C26 180.000(2) . 9_656
C26 C25 Cu1 C26 180.000(4) . 9_656
C26 C25 Cu1 C26 180.000(1) 3_655 9_656
C25 C25 Cu1 C26 0.0 9_656 9_656
Cu1 C25 Cu1 C26 0.0 9_656 9_656
N24 C25 Cu1 N24 0.000(3) 3_655 .
C26 C25 Cu1 N24 0.000(3) . .
C26 C25 Cu1 N24 0.000(2) 3_655 .
C25 C25 Cu1 N24 180.000(1) 9_656 .
Cu1 C25 Cu1 N24 180.000(2) 9_656 .
N24 C25 Cu1 N24 180.000(3) 3_655 11_556
N24 C25 Cu1 N24 180.000(2) . 11_556
C26 C25 Cu1 N24 180.000(3) . 11_556
C26 C25 Cu1 N24 180.000(2) 3_655 11_556
C25 C25 Cu1 N24 0.0 9_656 11_556
Cu1 C25 Cu1 N24 0.0 9_656 11_556
N24 C25 Cu1 N1S -80.3(3) 3_655 13_655
N24 C25 Cu1 N1S -80.3(3) . 13_655
C26 C25 Cu1 N1S -80.3(3) . 13_655
C26 C25 Cu1 N1S -80.3(3) 3_655 13_655
C25 C25 Cu1 N1S 99.7(3) 9_656 13_655
Cu1 C25 Cu1 N1S 99.7(3) 9_656 13_655
N24 C25 Cu1 N1S 80.3(3) 3_655 .
N24 C25 Cu1 N1S 80.3(3) . .
C26 C25 Cu1 N1S 80.3(3) . .
C26 C25 Cu1 N1S 80.3(3) 3_655 .
C25 C25 Cu1 N1S -99.7(3) 9_656 .
Cu1 C25 Cu1 N1S -99.7(3) 9_656 .
N24 C25 Cu1 C25 180.000(5) 3_655 9_656
N24 C25 Cu1 C25 180.000(2) . 9_656
C26 C25 Cu1 C25 180.000(5) . 9_656
C26 C25 Cu1 C25 180.000(2) 3_655 9_656
Cu1 C25 Cu1 C25 0.0 9_656 9_656
N24 C25 Cu1 I1 -78.1(4) 3_655 .
N24 C25 Cu1 I1 -78.1(4) . .
C26 C25 Cu1 I1 -78.1(4) . .
C26 C25 Cu1 I1 -78.1(4) 3_655 .
C25 C25 Cu1 I1 101.9(4) 9_656 .
Cu1 C25 Cu1 I1 101.9(4) 9_656 .
N24 C25 Cu1 I1 78.1(4) 3_655 13_655
N24 C25 Cu1 I1 78.1(4) . 13_655
C26 C25 Cu1 I1 78.1(4) . 13_655
C26 C25 Cu1 I1 78.1(4) 3_655 13_655
C25 C25 Cu1 I1 -101.9(4) 9_656 13_655
Cu1 C25 Cu1 I1 -101.9(4) 9_656 13_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 -0.004 -0.004 -0.031 6067 1476 ' '
