#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:05:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132917.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_4132917
loop_
_publ_author_name
'Pang, Jiandong'
'Yuan, Shuai'
'Qin, Junsheng'
'Wu, Mingyan'
'Lollar, Christina T.'
'Li, Jialuo'
'Huang, Ning'
'Li, Bao'
'Zhang, Peng'
'Zhou, Hong-Cai'
_publ_section_title
;
 Enhancing Pore-Environment Complexity Using a Trapezoidal Linker: Toward
 Stepwise Assembly of Multivariate Quinary Metal-Organic Frameworks.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12328
_journal_page_last               12332
_journal_paper_doi               10.1021/jacs.8b07411
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C102 H52 N2 O32 Zr6'
_chemical_formula_weight         2364.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.203(2)
_cell_length_b                   31.023(4)
_cell_length_c                   33.332(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.67
_cell_measurement_theta_min      2.65
_cell_volume                     23993(4)
_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, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37900
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        55.670
_diffrn_reflns_theta_max         55.670
_diffrn_reflns_theta_min         2.651
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4641
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         2.306
_refine_diff_density_min         -3.676
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8069
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4499
_reflns_number_total             8069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07411_si_003.cif
_cod_data_source_block           PCN-609-BDC-TPDC
_cod_original_cell_volume        23993(5)
_cod_database_code               4132917
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.799
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zr1 Zr 0.07509(4) 0.0000 0.33399(3) 0.0316(4) Uani 1 2 d S T P
Zr2 Zr 0.0000 0.08013(4) 0.28155(4) 0.0431(4) Uani 1 2 d S T P
Zr3 Zr 0.07531(4) 0.0000 0.22996(3) 0.0422(5) Uani 1 2 d S T P
O1 O 0.1104(2) 0.0596(3) 0.3600(2) 0.056(2) Uani 1 1 d . . .
O2 O 0.0600(4) 0.1160(3) 0.3227(3) 0.097(3) Uani 1 1 d . . .
O3 O 0.4416(4) 0.3844(3) 0.2603(3) 0.094(3) Uani 1 1 d D . .
O4 O 0.3902(3) 0.4392(3) 0.2961(2) 0.076(3) Uani 1 1 d . . .
O5 O 0.1661(3) 0.0000 0.3169(3) 0.045(2) Uani 1 2 d S TU P
O6 O 0.1681(3) 0.0000 0.2475(3) 0.066(3) Uani 1 2 d S T P
O7 O 0.0478(3) 0.0000 0.3963(2) 0.039(2) Uani 1 2 d S T P
O8 O 0.0537(4) 0.0000 0.1677(3) 0.070(3) Uani 1 2 d S TU P
O9 O 0.0748(2) 0.0406(2) 0.28273(16) 0.0437(18) Uani 1 1 d . . .
O10 O 0.0000 0.0376(3) 0.3303(3) 0.045(2) Uani 1 2 d S TU P
O11 O 0.0000 0.0432(3) 0.2341(3) 0.046(2) Uani 1 2 d S TU P
N1 N 0.2308(12) 0.2153(9) 0.5000 0.221(16) Uani 1 2 d S T P
H1 H 0.2064 0.1944 0.5000 0.266 Uiso 1 2 calc R U P
C1 C 0.0989(6) 0.0966(6) 0.3522(5) 0.097(4) Uani 1 1 d . U .
C2 C 0.1268(6) 0.1344(4) 0.3726(4) 0.110(5) Uani 1 1 d D U .
C3 C 0.1625(7) 0.1221(4) 0.4044(4) 0.143(6) Uani 1 1 d D U .
H3 H 0.1651 0.0932 0.4116 0.171 Uiso 1 1 calc R U .
C4 C 0.1951(9) 0.1536(5) 0.4256(5) 0.176(7) Uani 1 1 d D U .
H4 H 0.2144 0.1464 0.4491 0.211 Uiso 1 1 calc R U .
C5 C 0.1975(9) 0.1960(5) 0.4103(5) 0.171(7) Uani 1 1 d D U .
C6 C 0.1587(8) 0.2090(4) 0.3796(5) 0.164(7) Uani 1 1 d D U .
H6 H 0.1549 0.2379 0.3729 0.197 Uiso 1 1 calc R U .
C7 C 0.1260(8) 0.1777(4) 0.3594(4) 0.142(6) Uani 1 1 d D U .
H7 H 0.1039 0.1854 0.3373 0.171 Uiso 1 1 calc R U .
C8 C 0.2462(11) 0.2220(7) 0.4287(5) 0.192(8) Uani 1 1 d . U .
C9 C 0.2531(10) 0.2345(7) 0.4646(5) 0.193(8) Uani 1 1 d . U .
C10 C 0.2966(11) 0.2643(8) 0.4788(5) 0.209(9) Uani 1 1 d . U .
C11 C 0.3179(12) 0.2947(8) 0.4522(5) 0.223(9) Uani 1 1 d . U .
H11 H 0.3366 0.3195 0.4610 0.268 Uiso 1 1 calc R U .
C12 C 0.3093(11) 0.2859(8) 0.4090(6) 0.212(9) Uani 1 1 d . U .
C13 C 0.2731(10) 0.2552(7) 0.3984(5) 0.207(9) Uani 1 1 d . U .
H13 H 0.2629 0.2531 0.3715 0.248 Uiso 1 1 calc R U .
C14 C 0.3338(10) 0.3130(8) 0.3780(6) 0.177(7) Uani 1 1 d . U .
C15 C 0.3385(9) 0.3593(7) 0.3872(5) 0.182(7) Uani 1 1 d . U .
H15 H 0.3272 0.3707 0.4117 0.218 Uiso 1 1 calc R U .
C16 C 0.3620(9) 0.3862(7) 0.3553(5) 0.183(7) Uani 1 1 d . U .
H16 H 0.3661 0.4155 0.3605 0.219 Uiso 1 1 calc R U .
C17 C 0.3789(10) 0.3713(8) 0.3178(6) 0.165(7) Uani 1 1 d . U .
C18 C 0.3776(10) 0.3310(8) 0.3118(6) 0.172(7) Uani 1 1 d . U .
H18 H 0.3918 0.3191 0.2881 0.206 Uiso 1 1 calc R U .
C19 C 0.3513(9) 0.3018(7) 0.3453(5) 0.180(7) Uani 1 1 d . U .
H19 H 0.3487 0.2726 0.3395 0.216 Uiso 1 1 calc R U .
C20 C 0.4072(8) 0.3971(8) 0.2867(6) 0.155(8) Uani 1 1 d D U .
C21 C 0.1927(6) 0.0000 0.2828(5) 0.062(4) Uani 1 2 d S TU P
C22 C 0.2546(6) 0.0000 0.2814(5) 0.086(6) Uani 1 2 d S TU P
C23 C 0.2862(6) 0.0000 0.3177(6) 0.119(7) Uani 1 2 d S TU P
H23 H 0.2661 0.0000 0.3418 0.143 Uiso 1 2 calc R U P
C24 C 0.3461(7) 0.0000 0.3188(6) 0.086(4) Uani 1 2 d S TU P
H24 H 0.3659 0.0000 0.3431 0.103 Uiso 1 2 calc R U P
C25 C 0.3742(6) 0.0000 0.2838(6) 0.127(7) Uani 1 2 d DS TU P
C26 C 0.3448(8) 0.0000 0.2495(6) 0.118(7) Uani 1 2 d S TU P
H26 H 0.3656 0.0000 0.2256 0.142 Uiso 1 2 calc R U P
C27 C 0.2859(7) 0.0000 0.2470(6) 0.086(4) Uani 1 2 d S TU P
H27 H 0.2676 0.0000 0.2222 0.103 Uiso 1 2 calc R U P
C28 C 0.4389(7) 0.0000 0.2861(6) 0.099(6) Uani 1 2 d DS TU P
C30 C 0.0000 0.0000 0.4153(5) 0.036(2) Uani 1 4 d S T P
C31 C 0.0000 0.0000 0.4578(4) 0.036(2) Uani 1 4 d DS T P
C32 C 0.0531(4) 0.0000 0.4780(3) 0.036(2) Uani 1 2 d DS T P
H32 H 0.0876 0.0000 0.4638 0.043 Uiso 1 2 calc R U P
C63 C 0.4695(17) 0.0320(12) 0.3067(14) 0.099(6) Uani 0.25 1 d D . P
C64 C 0.46983(11) 0.0284(13) 0.2615(13) 0.099(6) Uani 0.25 1 d D . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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'
Zr Zr -0.1862 2.2449 '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
O10 Zr1 O10 67.4(4) . 2
O10 Zr1 O9 67.7(3) . .
O10 Zr1 O9 106.2(3) 2 .
O10 Zr1 O9 106.2(3) . 12
O10 Zr1 O9 67.7(3) 2 12
O9 Zr1 O9 72.8(4) . 12
O10 Zr1 O7 79.3(3) . .
O10 Zr1 O7 79.3(3) 2 .
O9 Zr1 O7 140.28(18) . .
O9 Zr1 O7 140.28(18) 12 .
O10 Zr1 O5 141.8(2) . .
O10 Zr1 O5 141.8(2) 2 .
O9 Zr1 O5 78.0(2) . .
O9 Zr1 O5 78.0(2) 12 .
O7 Zr1 O5 122.1(3) . .
O10 Zr1 O1 82.3(3) . .
O10 Zr1 O1 143.0(3) 2 .
O9 Zr1 O1 79.6(3) . .
O9 Zr1 O1 144.8(2) 12 .
O7 Zr1 O1 74.4(2) . .
O5 Zr1 O1 75.2(2) . .
O10 Zr1 O1 143.0(3) . 12
O10 Zr1 O1 82.3(3) 2 12
O9 Zr1 O1 144.8(2) . 12
O9 Zr1 O1 79.6(3) 12 12
O7 Zr1 O1 74.4(2) . 12
O5 Zr1 O1 75.1(2) . 12
O1 Zr1 O1 114.4(4) . 12
O10 Zr1 Zr3 86.7(2) . .
O10 Zr1 Zr3 86.7(2) 2 .
O9 Zr1 Zr3 36.39(18) . .
O9 Zr1 Zr3 36.39(18) 12 .
O7 Zr1 Zr3 163.1(2) . .
O5 Zr1 Zr3 74.8(2) . .
O1 Zr1 Zr3 113.18(18) . .
O1 Zr1 Zr3 113.18(18) 12 .
O10 Zr1 Zr1 33.9(2) . 2
O10 Zr1 Zr1 33.9(2) 2 2
O9 Zr1 Zr1 89.84(15) . 2
O9 Zr1 Zr1 89.84(15) 12 2
O7 Zr1 Zr1 73.02(19) . 2
O5 Zr1 Zr1 164.9(2) . 2
O1 Zr1 Zr1 111.85(17) . 2
O1 Zr1 Zr1 111.85(17) 12 2
Zr3 Zr1 Zr1 90.08(2) . 2
O10 Zr1 Zr2 33.3(2) . .
O10 Zr1 Zr2 87.2(2) 2 .
O9 Zr1 Zr2 34.51(15) . .
O9 Zr1 Zr2 91.03(18) 12 .
O7 Zr1 Zr2 109.38(13) . .
O5 Zr1 Zr2 110.48(15) . .
O1 Zr1 Zr2 77.61(18) . .
O1 Zr1 Zr2 167.99(18) 12 .
Zr3 Zr1 Zr2 60.12(3) . .
Zr1 Zr1 Zr2 60.170(16) 2 .
O10 Zr1 Zr2 87.2(2) . 2
O10 Zr1 Zr2 33.3(2) 2 2
O9 Zr1 Zr2 91.03(18) . 2
O9 Zr1 Zr2 34.51(15) 12 2
O7 Zr1 Zr2 109.38(13) . 2
O5 Zr1 Zr2 110.48(15) . 2
O1 Zr1 Zr2 167.99(18) . 2
O1 Zr1 Zr2 77.61(18) 12 2
Zr3 Zr1 Zr2 60.12(3) . 2
Zr1 Zr1 Zr2 60.171(16) 2 2
Zr2 Zr1 Zr2 90.42(4) . 2
O11 Zr2 O10 105.0(4) . .
O11 Zr2 O9 71.1(2) . 11
O10 Zr2 O9 67.8(2) . 11
O11 Zr2 O9 71.1(2) . .
O10 Zr2 O9 67.8(2) . .
O9 Zr2 O9 109.5(4) 11 .
O11 Zr2 O3 77.5(4) . 7_455
O10 Zr2 O3 142.7(3) . 7_455
O9 Zr2 O3 78.5(3) 11 7_455
O9 Zr2 O3 142.3(3) . 7_455
O11 Zr2 O3 77.5(4) . 13
O10 Zr2 O3 142.7(3) . 13
O9 Zr2 O3 142.3(3) 11 13
O9 Zr2 O3 78.5(3) . 13
O3 Zr2 O3 74.7(5) 7_455 13
O11 Zr2 O2 141.6(2) . .
O10 Zr2 O2 80.7(3) . .
O9 Zr2 O2 141.2(3) 11 .
O9 Zr2 O2 76.6(3) . .
O3 Zr2 O2 120.8(4) 7_455 .
O3 Zr2 O2 76.2(3) 13 .
O11 Zr2 O2 141.6(2) . 11
O10 Zr2 O2 80.7(3) . 11
O9 Zr2 O2 76.6(3) 11 11
O9 Zr2 O2 141.2(3) . 11
O3 Zr2 O2 76.2(3) 7_455 11
O3 Zr2 O2 120.8(4) 13 11
O2 Zr2 O2 76.5(5) . 11
O11 Zr2 Zr3 35.28(14) . .
O10 Zr2 Zr3 86.1(2) . .
O9 Zr2 Zr3 90.40(18) 11 .
O9 Zr2 Zr3 35.87(16) . .
O3 Zr2 Zr3 110.3(3) 7_455 .
O3 Zr2 Zr3 74.9(3) 13 .
O2 Zr2 Zr3 110.1(3) . .
O2 Zr2 Zr3 164.3(3) 11 .
O11 Zr2 Zr3 35.28(14) . 2
O10 Zr2 Zr3 86.1(2) . 2
O9 Zr2 Zr3 35.87(16) 11 2
O9 Zr2 Zr3 90.40(18) . 2
O3 Zr2 Zr3 74.9(3) 7_455 2
O3 Zr2 Zr3 110.3(3) 13 2
O2 Zr2 Zr3 164.3(3) . 2
O2 Zr2 Zr3 110.1(3) 11 2
Zr3 Zr2 Zr3 60.07(4) . 2
O11 Zr2 Zr1 89.3(2) . 2
O10 Zr2 Zr1 33.40(12) . 2
O9 Zr2 Zr1 34.43(16) 11 2
O9 Zr2 Zr1 89.28(18) . 2
O3 Zr2 Zr1 111.1(3) 7_455 2
O3 Zr2 Zr1 164.3(3) 13 2
O2 Zr2 Zr1 110.8(2) . 2
O2 Zr2 Zr1 74.9(3) 11 2
Zr3 Zr2 Zr1 89.39(3) . 2
Zr3 Zr2 Zr1 59.44(3) 2 2
O11 Zr2 Zr1 89.3(2) . .
O10 Zr2 Zr1 33.39(12) . .
O9 Zr2 Zr1 89.28(18) 11 .
O9 Zr2 Zr1 34.43(16) . .
O3 Zr2 Zr1 164.3(3) 7_455 .
O3 Zr2 Zr1 111.1(3) 13 .
O2 Zr2 Zr1 74.9(3) . .
O2 Zr2 Zr1 110.8(2) 11 .
Zr3 Zr2 Zr1 59.44(3) . .
Zr3 Zr2 Zr1 89.40(3) 2 .
Zr1 Zr2 Zr1 59.66(3) 2 .
O8 Zr3 O9 142.11(19) . .
O8 Zr3 O9 142.11(19) . 12
O9 Zr3 O9 71.2(4) . 12
O8 Zr3 O11 82.8(3) . 2
O9 Zr3 O11 107.4(3) . 2
O9 Zr3 O11 65.9(3) 12 2
O8 Zr3 O11 82.8(3) . .
O9 Zr3 O11 65.9(3) . .
O9 Zr3 O11 107.4(3) 12 .
O11 Zr3 O11 74.8(4) 2 .
O8 Zr3 O4 72.9(2) . 8_545
O9 Zr3 O4 144.3(2) . 8_545
O9 Zr3 O4 80.0(3) 12 8_545
O11 Zr3 O4 78.1(3) 2 8_545
O11 Zr3 O4 145.5(3) . 8_545
O8 Zr3 O4 72.9(2) . 13
O9 Zr3 O4 80.0(3) . 13
O9 Zr3 O4 144.3(2) 12 13
O11 Zr3 O4 145.5(3) 2 13
O11 Zr3 O4 78.1(3) . 13
O4 Zr3 O4 115.9(4) 8_545 13
O8 Zr3 O6 118.8(3) . .
O9 Zr3 O6 78.0(2) . .
O9 Zr3 O6 78.0(2) 12 .
O11 Zr3 O6 138.4(2) 2 .
O11 Zr3 O6 138.4(2) . .
O4 Zr3 O6 75.8(2) 8_545 .
O4 Zr3 O6 75.8(2) 13 .
O8 Zr3 Zr1 166.3(2) . .
O9 Zr3 Zr1 35.59(18) . .
O9 Zr3 Zr1 35.59(18) 12 .
O11 Zr3 Zr1 86.4(2) 2 .
O11 Zr3 Zr1 86.4(2) . .
O4 Zr3 Zr1 112.99(19) 8_545 .
O4 Zr3 Zr1 112.99(19) 13 .
O6 Zr3 Zr1 74.9(2) . .
O8 Zr3 Zr2 111.16(16) . 2
O9 Zr3 Zr2 90.65(18) . 2
O9 Zr3 Zr2 35.17(15) 12 2
O11 Zr3 Zr2 30.7(2) 2 2
O11 Zr3 Zr2 90.3(2) . 2
O4 Zr3 Zr2 76.6(2) 8_545 2
O4 Zr3 Zr2 167.3(2) 13 2
O6 Zr3 Zr2 110.72(16) . 2
Zr1 Zr3 Zr2 60.44(2) . 2
O8 Zr3 Zr2 111.16(15) . .
O9 Zr3 Zr2 35.17(15) . .
O9 Zr3 Zr2 90.65(18) 12 .
O11 Zr3 Zr2 90.3(2) 2 .
O11 Zr3 Zr2 30.7(2) . .
O4 Zr3 Zr2 167.3(2) 8_545 .
O4 Zr3 Zr2 76.6(2) 13 .
O6 Zr3 Zr2 110.72(16) . .
Zr1 Zr3 Zr2 60.44(2) . .
Zr2 Zr3 Zr2 90.79(4) 2 .
O8 Zr3 Zr3 76.4(2) . 2
O9 Zr3 Zr3 89.71(15) . 2
O9 Zr3 Zr3 89.71(15) 12 2
O11 Zr3 Zr3 37.6(2) 2 2
O11 Zr3 Zr3 37.6(2) . 2
O4 Zr3 Zr3 111.10(19) 8_545 2
O4 Zr3 Zr3 111.10(19) 13 2
O6 Zr3 Zr3 164.8(2) . 2
Zr1 Zr3 Zr3 89.92(2) . 2
Zr2 Zr3 Zr3 59.968(18) 2 2
Zr2 Zr3 Zr3 59.968(18) . 2
C1 O1 Zr1 129.2(9) . .
C1 O2 Zr2 126.0(9) . .
C20 O3 Zr2 132.1(15) . 13
C20 O4 Zr3 127.0(10) . 13
C21 O5 Zr1 133.6(8) . .
C21 O6 Zr3 131.1(9) . .
C30 O7 Zr1 136.7(8) . .
Zr1 O9 Zr2 111.1(2) . .
Zr1 O9 Zr3 108.0(3) . .
Zr2 O9 Zr3 109.0(2) . .
Zr2 O10 Zr1 113.3(2) . 2
Zr2 O10 Zr1 113.3(2) . .
Zr1 O10 Zr1 112.2(4) 2 .
Zr2 O11 Zr3 114.0(3) . 2
Zr2 O11 Zr3 114.0(3) . .
Zr3 O11 Zr3 104.7(4) 2 .
C9 N1 C9 112(2) . 10_556
O1 C1 O2 132.2(14) . .
O1 C1 C2 123.3(14) . .
O2 C1 C2 104.4(13) . .
C3 C2 C7 120.2(8) . .
C3 C2 C1 112.7(12) . .
C7 C2 C1 126.5(12) . .
C2 C3 C4 120.2(9) . .
C5 C4 C3 118.9(9) . .
C4 C5 C6 119.8(9) . .
C4 C5 C8 112.2(14) . .
C6 C5 C8 127.8(14) . .
C7 C6 C5 119.5(9) . .
C6 C7 C2 120.1(8) . .
C9 C8 C5 130(2) . .
C9 C8 C13 110.8(16) . .
C5 C8 C13 112.5(15) . .
C8 C9 N1 127.5(17) . .
C8 C9 C10 126.4(18) . .
N1 C9 C10 104.4(16) . .
C11 C10 C10 129.8(11) . 10_556
C11 C10 C9 118.2(17) . .
C10 C10 C9 109.1(10) 10_556 .
C10 C11 C12 116.6(17) . .
C13 C12 C14 118.6(18) . .
C13 C12 C11 118.8(18) . .
C14 C12 C11 122.2(17) . .
C12 C13 C8 123.6(17) . .
C19 C14 C12 127(2) . .
C19 C14 C15 116.0(19) . .
C12 C14 C15 116.6(19) . .
C16 C15 C14 115.9(18) . .
C17 C16 C15 125(2) . .
C18 C17 C16 118(2) . .
C18 C17 C20 116(2) . .
C16 C17 C20 126(2) . .
C17 C18 C19 118(2) . .
C14 C19 C18 127(2) . .
O3 C20 O4 129(2) . .
O3 C20 C17 128(2) . .
O4 C20 C17 103.0(13) . .
O5 C21 O6 125.6(13) . .
O5 C21 C22 120.4(14) . .
O6 C21 C22 114.0(14) . .
C27 C22 C23 116.4(14) . .
C27 C22 C21 124.3(15) . .
C23 C22 C21 119.3(16) . .
C24 C23 C22 122.7(17) . .
C25 C24 C23 117.7(17) . .
C26 C25 C24 120.0(16) . .
C26 C25 C28 123.8(19) . .
C24 C25 C28 116.3(17) . .
C25 C26 C27 124.3(19) . .
C22 C27 C26 119.0(18) . .
C63 C28 C63 90(4) 12 .
C63 C28 C64 118(2) 12 .
C63 C28 C64 65(3) . .
C63 C28 C64 65(3) 12 12
C63 C28 C64 118(2) . 12
C64 C28 C64 78(4) . 12
C63 C28 C25 122(2) 12 .
C63 C28 C25 122(2) . .
C64 C28 C25 118.8(11) . .
C64 C28 C25 118.8(11) 12 .
O7 C30 O7 120.5(14) . 2
O7 C30 C31 119.7(7) . .
O7 C30 C31 119.7(7) 2 .
C32 C31 C32 122.6(13) 2 .
C32 C31 C30 118.7(7) 2 .
C32 C31 C30 118.7(7) . .
C31 C32 C32 118.7(7) . 10_556
C28 C63 C63 120(2) . 11_655
C28 C63 C64 57.5(14) . .
C63 C63 C64 89.7(15) 11_655 .
C28 C63 C63 45(2) . 12
C63 C63 C63 89.998(6) 11_655 12
C64 C63 C63 86(2) . 12
C64 C64 C28 120.8(7) 11_655 .
C64 C64 C63 90.3(15) 11_655 .
C28 C64 C63 57.3(14) . .
C64 C64 C64 89.997(8) 11_655 12
C28 C64 C64 51(2) . 12
C63 C64 C64 94(2) . 12
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O10 2.100(5) .
Zr1 O10 2.100(5) 2
Zr1 O9 2.122(6) .
Zr1 O9 2.122(6) 12
Zr1 O7 2.172(8) .
Zr1 O5 2.187(8) .
Zr1 O1 2.200(7) .
Zr1 O1 2.200(7) 12
Zr1 Zr3 3.4674(16) .
Zr1 Zr1 3.4846(17) 2
Zr1 Zr2 3.5028(12) .
Zr1 Zr2 3.5029(12) 2
Zr2 O11 1.954(9) .
Zr2 O10 2.093(8) .
Zr2 O9 2.127(6) 11
Zr2 O9 2.127(6) .
Zr2 O3 2.235(8) 7_455
Zr2 O3 2.235(8) 13
Zr2 O2 2.251(9) .
Zr2 O2 2.251(9) 11
Zr2 Zr3 3.4915(14) .
Zr2 Zr3 3.4916(14) 2
Zr2 Zr1 3.5027(12) 2
Zr3 O8 2.135(10) .
Zr3 O9 2.163(6) .
Zr3 O9 2.163(6) 12
Zr3 O11 2.207(6) 2
Zr3 O11 2.207(6) .
Zr3 O4 2.225(8) 8_545
Zr3 O4 2.225(9) 13
Zr3 O6 2.231(8) .
Zr3 Zr2 3.4915(14) 2
Zr3 Zr3 3.4950(19) 2
O1 C1 1.208(17) .
O2 C1 1.462(17) .
O3 C20 1.252(5) .
O3 Zr2 2.235(8) 13
O4 C20 1.40(2) .
O4 Zr3 2.225(8) 13
O5 C21 1.292(16) .
O6 C21 1.306(16) .
O7 C30 1.276(10) .
O10 Zr1 2.100(5) 2
O11 Zr3 2.207(6) 2
N1 C9 1.420(18) .
N1 C9 1.420(18) 10_556
C1 C2 1.501(18) .
C2 C3 1.397(11) .
C2 C7 1.413(12) .
C3 C4 1.423(12) .
C4 C5 1.411(12) .
C5 C6 1.422(12) .
C5 C8 1.52(2) .
C6 C7 1.404(12) .
C8 C9 1.27(2) .
C8 C13 1.57(2) .
C9 C10 1.45(2) .
C10 C11 1.39(2) .
C10 C10 1.41(3) 10_556
C11 C12 1.48(2) .
C12 C13 1.32(2) .
C12 C14 1.45(2) .
C14 C19 1.21(2) .
C14 C15 1.47(3) .
C15 C16 1.46(2) .
C16 C17 1.39(2) .
C17 C18 1.27(3) .
C17 C20 1.46(2) .
C18 C19 1.56(2) .
C21 C22 1.438(19) .
C22 C27 1.35(2) .
C22 C23 1.42(2) .
C23 C24 1.39(2) .
C24 C25 1.34(2) .
C25 C26 1.33(2) .
C25 C28 1.502(5) .
C26 C27 1.37(2) .
C28 C63 1.399(5) 12
C28 C63 1.399(5) .
C28 C64 1.401(5) .
C28 C64 1.401(5) 12
C30 O7 1.276(10) 2
C30 C31 1.42(2) .
C31 C32 1.404(5) 2
C31 C32 1.404(5) .
C32 C32 1.47(2) 10_556
C63 C63 1.42(8) 11_655
C63 C64 1.51(6) .
C63 C63 1.98(8) 12
C64 C64 1.400(5) 11_655
C64 C64 1.76(8) 12
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 -0.011 -0.014 -0.005 17016 6931 ' '
