#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:05:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132916.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_4132916
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            'C26.25 H16 N0.5 O8 Zr1.5'
_chemical_formula_weight         603.22
_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            16
_cell_length_a                   18.9651(6)
_cell_length_b                   33.3385(12)
_cell_length_c                   33.5366(13)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.4357
_cell_measurement_theta_min      2.6766
_cell_volume                     21204.1(13)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9221
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        64.242
_diffrn_reflns_theta_max         64.242
_diffrn_reflns_theta_min         2.677
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         9221
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6245
_reflns_number_total             9221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07411_si_003.cif
_cod_data_source_block           PCN-609-BDC-BPDC
_cod_original_formula_sum        'C26.25 H16 N0.50 O8 Zr1.50'
_cod_database_code               4132916
_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.
;
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 0.09262(2) 0.0000 0.27002(2) 0.01609(12) Uani 1 2 d S T P
Zr2 Zr 0.09271(2) 0.0000 0.16585(2) 0.01364(11) Uani 1 2 d S T P
Zr3 Zr 0.0000 0.07421(2) 0.21844(2) 0.01666(11) Uani 1 2 d S T P
O6 O 0.06087(15) 0.0000 0.10249(9) 0.0227(7) Uani 1 2 d S T P
O9 O 0.09142(15) 0.03710(8) 0.21790(7) 0.0576(9) Uani 1 1 d . . .
O1 O 0.13420(12) 0.05757(7) 0.14103(7) 0.0385(6) Uani 1 1 d . . .
O11 O 0.0000 0.03651(12) 0.26985(13) 0.0649(14) Uani 1 2 d S T P
O10 O 0.0000 0.03714(10) 0.16664(12) 0.0535(12) Uani 1 2 d S T P
O5 O 0.05917(16) 0.0000 0.33356(9) 0.0315(8) Uani 1 2 d S T P
O7 O 0.20422(15) 0.0000 0.18374(10) 0.0348(8) Uani 1 2 d S T P
O8 O 0.20529(15) 0.0000 0.25187(10) 0.0321(8) Uani 1 2 d S T P
O2 O 0.07051(13) 0.10654(7) 0.17796(8) 0.0445(7) Uani 1 1 d . . .
C26 C 0.0000 0.0000 0.08589(19) 0.0271(17) Uani 1 4 d S T P
C21 C 0.0000 0.0000 0.3499(2) 0.0356(18) Uani 1 4 d S T P
C28 C 0.0638(3) 0.0000 0.02084(15) 0.0440(14) Uani 1 2 d S T P
H28 H 0.1071 0.0000 0.0351 0.053 Uiso 1 2 calc R U P
C29 C 0.2348(2) 0.0000 0.21809(17) 0.0351(13) Uani 1 2 d S T P
C27 C 0.0000 0.0000 0.04140(19) 0.0296(17) Uani 1 4 d S T P
C22 C 0.0000 0.0000 0.3943(2) 0.0352(18) Uani 1 4 d S TU P
C30 C 0.3130(3) 0.0000 0.21855(17) 0.0471(15) Uani 1 2 d S T P
C1 C 0.1156(2) 0.09516(11) 0.15097(13) 0.0446(10) Uani 1 1 d . . .
C2 C 0.1525(2) 0.12783(11) 0.12858(12) 0.0517(12) Uani 1 1 d . . .
C11 C 0.3163(3) 0.30054(12) 0.04973(12) 0.0650(14) Uani 1 1 d . . .
H11 H 0.3355 0.3255 0.0415 0.078 Uiso 1 1 calc R U .
C8 C 0.2569(3) 0.22680(12) 0.07377(12) 0.0693(15) Uani 1 1 d . . .
C12 C 0.2966(2) 0.27232(11) 0.02127(11) 0.0578(13) Uani 1 1 d . . .
C7 C 0.2005(2) 0.12018(12) 0.10044(13) 0.0655(14) Uani 1 1 d . . .
H7 H 0.2131 0.0934 0.0938 0.079 Uiso 1 1 calc R U .
C33 C 0.4606(3) 0.0000 0.2181(2) 0.070(2) Uani 1 2 d S T P
C4 C 0.1667(3) 0.19794(13) 0.11992(14) 0.0820(17) Uani 1 1 d . . .
H4 H 0.1549 0.2246 0.1275 0.098 Uiso 1 1 calc R U .
C35 C 0.3502(3) 0.0000 0.1830(2) 0.101(3) Uani 1 2 d S TU P
H35 H 0.3248 0.0000 0.1586 0.122 Uiso 1 2 calc R U P
C6 C 0.2334(3) 0.15474(13) 0.07990(14) 0.0764(15) Uani 1 1 d . . .
H6 H 0.2663 0.1500 0.0591 0.092 Uiso 1 1 calc R U .
C9 C 0.2779(3) 0.25621(13) 0.10120(13) 0.0887(18) Uani 1 1 d . . .
H9 H 0.2713 0.2512 0.1288 0.106 Uiso 1 1 calc R U .
C10 C 0.3082(3) 0.29259(13) 0.08942(12) 0.0766(16) Uani 1 1 d . . .
C32 C 0.4228(3) 0.0000 0.2524(2) 0.140(5) Uani 1 2 d S T P
H32 H 0.4473 0.0000 0.2771 0.168 Uiso 1 2 calc R U P
C5 C 0.2178(3) 0.19236(13) 0.09002(13) 0.0688(15) Uani 1 1 d . . .
C31 C 0.3497(3) 0.0000 0.25268(19) 0.108(3) Uani 1 2 d S T P
H31 H 0.3253 0.0000 0.2774 0.130 Uiso 1 2 calc R U P
C34 C 0.4241(3) 0.0000 0.1820(2) 0.119(4) Uani 1 2 d S T P
H34 H 0.4487 0.0000 0.1573 0.142 Uiso 1 2 calc R U P
O3 O 0.42819(12) 0.39316(7) 0.23985(7) 0.0358(6) Uani 1 1 d . . .
O4 O 0.36678(12) 0.44304(7) 0.20584(7) 0.0352(6) Uani 1 1 d . . .
N1 N 0.2485(3) 0.21308(12) 0.0000 0.0578(15) Uani 1 2 d S T P
H1 H 0.2276 0.1895 0.0000 0.069 Uiso 1 2 calc R U P
C13 C 0.2681(2) 0.23512(11) 0.03361(11) 0.0585(13) Uani 1 1 d . . .
C14 C 0.3285(3) 0.32180(13) 0.12137(13) 0.0812(17) Uani 1 1 d . . .
C19 C 0.3155(3) 0.36230(12) 0.11608(13) 0.0724(15) Uani 1 1 d . . .
H19 H 0.2943 0.3716 0.0921 0.087 Uiso 1 1 calc R U .
C23 C 0.0617(3) 0.0000 0.41498(18) 0.098(3) Uani 1 2 d S T P
H23 H 0.1054 0.0000 0.4011 0.117 Uiso 1 2 calc R U P
C16 C 0.3781(3) 0.33604(12) 0.18619(14) 0.0876(19) Uani 1 1 d . . .
H16 H 0.3995 0.3268 0.2101 0.105 Uiso 1 1 calc R U .
C18 C 0.3337(2) 0.38975(12) 0.14620(12) 0.0614(13) Uani 1 1 d . . .
H18 H 0.3246 0.4175 0.1425 0.074 Uiso 1 1 calc R U .
C15 C 0.3602(3) 0.30906(14) 0.15651(15) 0.102(2) Uani 1 1 d . . .
H15 H 0.3698 0.2813 0.1602 0.123 Uiso 1 1 calc R U .
C25 C 0.0000 0.0000 0.4774(2) 0.060(3) Uani 1 4 d S T P
C24 C 0.0607(4) 0.0000 0.45687(19) 0.086(2) Uani 1 2 d S TU P
H24 H 0.1041 0.0000 0.4710 0.103 Uiso 1 2 calc R U P
C17 C 0.3645(2) 0.37673(12) 0.18090(12) 0.0565(12) Uani 1 1 d . . .
C20 C 0.3892(2) 0.40618(12) 0.21133(11) 0.0414(10) Uani 1 1 d . . .
C3 C 0.1338(3) 0.16740(12) 0.13828(14) 0.0753(16) Uani 1 1 d . . .
H3 H 0.0982 0.1725 0.1576 0.090 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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'
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
O11 Zr1 O11 69.44(17) 2 .
O11 Zr1 O9 108.54(15) 2 .
O11 Zr1 O9 70.13(12) . .
O11 Zr1 O9 70.13(12) 2 12
O11 Zr1 O9 108.54(15) . 12
O9 Zr1 O9 70.56(14) . 12
O11 Zr1 O4 141.18(10) 2 13
O11 Zr1 O4 78.31(12) . 13
O9 Zr1 O4 78.80(10) . 13
O9 Zr1 O4 143.27(9) 12 13
O11 Zr1 O4 78.31(12) 2 8_545
O11 Zr1 O4 141.18(10) . 8_545
O9 Zr1 O4 143.27(9) . 8_545
O9 Zr1 O4 78.80(10) 12 8_545
O4 Zr1 O4 119.06(13) 13 8_545
O11 Zr1 O8 142.17(8) 2 .
O11 Zr1 O8 142.16(8) . .
O9 Zr1 O8 77.68(10) . .
O9 Zr1 O8 77.68(10) 12 .
O4 Zr1 O8 76.38(7) 13 .
O4 Zr1 O8 76.38(7) 8_545 .
O11 Zr1 O5 76.59(13) 2 .
O11 Zr1 O5 76.59(13) . .
O9 Zr1 O5 141.20(7) . .
O9 Zr1 O5 141.20(7) 12 .
O4 Zr1 O5 75.38(7) 13 .
O4 Zr1 O5 75.38(7) 8_545 .
O8 Zr1 O5 122.48(11) . .
O11 Zr1 Zr3 89.35(11) 2 .
O11 Zr1 Zr3 35.10(10) . .
O9 Zr1 Zr3 35.04(7) . .
O9 Zr1 Zr3 89.98(8) 12 .
O4 Zr1 Zr3 75.36(6) 13 .
O4 Zr1 Zr3 165.53(6) 8_545 .
O8 Zr1 Zr3 110.37(5) . .
O5 Zr1 Zr3 109.34(5) . .
O11 Zr1 Zr3 35.10(10) 2 2
O11 Zr1 Zr3 89.36(11) . 2
O9 Zr1 Zr3 89.98(8) . 2
O9 Zr1 Zr3 35.04(7) 12 2
O4 Zr1 Zr3 165.53(6) 13 2
O4 Zr1 Zr3 75.35(6) 8_545 2
O8 Zr1 Zr3 110.37(5) . 2
O5 Zr1 Zr3 109.34(5) . 2
Zr3 Zr1 Zr3 90.209(13) . 2
O11 Zr1 Zr2 89.87(12) 2 .
O11 Zr1 Zr2 89.87(12) . .
O9 Zr1 Zr2 35.29(7) . .
O9 Zr1 Zr2 35.29(7) 12 .
O4 Zr1 Zr2 111.55(6) 13 .
O4 Zr1 Zr2 111.55(6) 8_545 .
O8 Zr1 Zr2 74.07(8) . .
O5 Zr1 Zr2 163.45(8) . .
Zr3 Zr1 Zr2 60.331(9) . .
Zr3 Zr1 Zr2 60.332(9) 2 .
O11 Zr1 Zr1 34.72(9) 2 2
O11 Zr1 Zr1 34.72(9) . 2
O9 Zr1 Zr1 89.39(8) . 2
O9 Zr1 Zr1 89.39(8) 12 2
O4 Zr1 Zr1 110.46(6) 13 2
O4 Zr1 Zr1 110.46(6) 8_545 2
O8 Zr1 Zr1 164.10(8) . 2
O5 Zr1 Zr1 73.42(8) . 2
Zr3 Zr1 Zr1 59.807(6) . 2
Zr3 Zr1 Zr1 59.807(6) 2 2
Zr2 Zr1 Zr1 90.029(8) . 2
O9 Zr2 O9 70.63(14) . 12
O9 Zr2 O10 108.26(14) . 2
O9 Zr2 O10 69.38(11) 12 2
O9 Zr2 O10 69.38(11) . .
O9 Zr2 O10 108.26(14) 12 .
O10 Zr2 O10 70.29(15) 2 .
O9 Zr2 O7 77.78(10) . .
O9 Zr2 O7 77.77(10) 12 .
O10 Zr2 O7 141.55(8) 2 .
O10 Zr2 O7 141.55(8) . .
O9 Zr2 O6 141.42(7) . .
O9 Zr2 O6 141.42(7) 12 .
O10 Zr2 O6 77.78(12) 2 .
O10 Zr2 O6 77.78(12) . .
O7 Zr2 O6 121.71(12) . .
O9 Zr2 O1 79.13(10) . .
O9 Zr2 O1 143.54(9) 12 .
O10 Zr2 O1 141.88(9) 2 .
O10 Zr2 O1 78.35(11) . .
O7 Zr2 O1 76.29(7) . .
O6 Zr2 O1 74.81(7) . .
O9 Zr2 O1 143.54(9) . 12
O9 Zr2 O1 79.13(10) 12 12
O10 Zr2 O1 78.35(11) 2 12
O10 Zr2 O1 141.88(9) . 12
O7 Zr2 O1 76.29(7) . 12
O6 Zr2 O1 74.81(7) . 12
O1 Zr2 O1 118.35(13) . 12
O9 Zr2 Zr1 35.32(7) . .
O9 Zr2 Zr1 35.32(7) 12 .
O10 Zr2 Zr1 89.27(11) 2 .
O10 Zr2 Zr1 89.27(11) . .
O7 Zr2 Zr1 74.18(9) . .
O6 Zr2 Zr1 164.11(8) . .
O1 Zr2 Zr1 111.87(6) . .
O1 Zr2 Zr1 111.87(6) 12 .
O9 Zr2 Zr3 34.61(7) . .
O9 Zr2 Zr3 89.53(8) 12 .
O10 Zr2 Zr3 89.43(10) 2 .
O10 Zr2 Zr3 34.77(9) . .
O7 Zr2 Zr3 110.16(6) . .
O6 Zr2 Zr3 110.26(5) . .
O1 Zr2 Zr3 76.01(7) . .
O1 Zr2 Zr3 165.61(7) 12 .
Zr1 Zr2 Zr3 59.824(9) . .
O9 Zr2 Zr3 89.53(8) . 2
O9 Zr2 Zr3 34.61(7) 12 2
O10 Zr2 Zr3 34.77(9) 2 2
O10 Zr2 Zr3 89.43(10) . 2
O7 Zr2 Zr3 110.16(6) . 2
O6 Zr2 Zr3 110.27(5) . 2
O1 Zr2 Zr3 165.61(7) . 2
O1 Zr2 Zr3 76.01(7) 12 2
Zr1 Zr2 Zr3 59.824(9) . 2
Zr3 Zr2 Zr3 89.626(13) . 2
O9 Zr2 Zr2 89.34(8) . 2
O9 Zr2 Zr2 89.35(8) 12 2
O10 Zr2 Zr2 35.15(8) 2 2
O10 Zr2 Zr2 35.16(8) . 2
O7 Zr2 Zr2 164.16(9) . 2
O6 Zr2 Zr2 74.14(7) . 2
O1 Zr2 Zr2 110.61(6) . 2
O1 Zr2 Zr2 110.61(6) 12 2
Zr1 Zr2 Zr2 89.972(8) . 2
Zr3 Zr2 Zr2 59.943(6) . 2
Zr3 Zr2 Zr2 59.945(6) 2 2
O9 Zr3 O9 108.96(17) . 11
O9 Zr3 O10 69.90(9) . .
O9 Zr3 O10 69.90(9) 11 .
O9 Zr3 O11 70.40(10) . .
O9 Zr3 O11 70.40(10) 11 .
O10 Zr3 O11 108.47(18) . .
O9 Zr3 O2 77.50(10) . .
O9 Zr3 O2 141.07(10) 11 .
O10 Zr3 O2 77.30(11) . .
O11 Zr3 O2 142.28(7) . .
O9 Zr3 O2 141.07(10) . 11
O9 Zr3 O2 77.49(10) 11 11
O10 Zr3 O2 77.30(11) . 11
O11 Zr3 O2 142.29(7) . 11
O2 Zr3 O2 75.31(13) . 11
O9 Zr3 O3 78.00(10) . 13
O9 Zr3 O3 141.63(9) 11 13
O10 Zr3 O3 142.38(6) . 13
O11 Zr3 O3 77.35(12) . 13
O2 Zr3 O3 77.07(9) . 13
O2 Zr3 O3 121.39(10) 11 13
O9 Zr3 O3 141.63(9) . 7_455
O9 Zr3 O3 77.99(10) 11 7_455
O10 Zr3 O3 142.38(6) . 7_455
O11 Zr3 O3 77.35(12) . 7_455
O2 Zr3 O3 121.39(10) . 7_455
O2 Zr3 O3 77.07(9) 11 7_455
O3 Zr3 O3 75.10(12) 13 7_455
O9 Zr3 Zr1 35.25(7) . .
O9 Zr3 Zr1 90.12(8) 11 .
O10 Zr3 Zr1 89.59(10) . .
O11 Zr3 Zr1 35.16(6) . .
O2 Zr3 Zr1 110.40(7) . .
O2 Zr3 Zr1 164.37(7) 11 .
O3 Zr3 Zr1 74.23(6) 13 .
O3 Zr3 Zr1 109.95(6) 7_455 .
O9 Zr3 Zr1 90.12(8) . 2
O9 Zr3 Zr1 35.25(7) 11 2
O10 Zr3 Zr1 89.59(10) . 2
O11 Zr3 Zr1 35.16(6) . 2
O2 Zr3 Zr1 164.37(7) . 2
O2 Zr3 Zr1 110.40(7) 11 2
O3 Zr3 Zr1 109.95(6) 13 2
O3 Zr3 Zr1 74.23(6) 7_455 2
Zr1 Zr3 Zr1 60.387(12) . 2
O9 Zr3 Zr2 34.78(7) . .
O9 Zr3 Zr2 89.66(8) 11 .
O10 Zr3 Zr2 35.12(6) . .
O11 Zr3 Zr2 89.47(11) . .
O2 Zr3 Zr2 74.30(7) . .
O2 Zr3 Zr2 109.96(7) 11 .
O3 Zr3 Zr2 110.62(6) 13 .
O3 Zr3 Zr2 164.30(6) 7_455 .
Zr1 Zr3 Zr2 59.845(9) . .
Zr1 Zr3 Zr2 90.083(10) 2 .
O9 Zr3 Zr2 89.65(8) . 2
O9 Zr3 Zr2 34.78(7) 11 2
O10 Zr3 Zr2 35.12(6) . 2
O11 Zr3 Zr2 89.47(11) . 2
O2 Zr3 Zr2 109.96(7) . 2
O2 Zr3 Zr2 74.30(7) 11 2
O3 Zr3 Zr2 164.30(6) 13 2
O3 Zr3 Zr2 110.62(6) 7_455 2
Zr1 Zr3 Zr2 90.083(10) . 2
Zr1 Zr3 Zr2 59.846(9) 2 2
Zr2 Zr3 Zr2 60.113(12) . 2
C26 O6 Zr2 131.6(3) . .
Zr3 O9 Zr1 109.71(12) . .
Zr3 O9 Zr2 110.61(12) . .
Zr1 O9 Zr2 109.39(11) . .
C1 O1 Zr2 128.0(2) . .
Zr3 O11 Zr1 109.74(14) . .
Zr3 O11 Zr1 109.74(14) . 2
Zr1 O11 Zr1 110.56(17) . 2
Zr3 O10 Zr2 110.11(12) . .
Zr3 O10 Zr2 110.11(12) . 2
Zr2 O10 Zr2 109.69(15) . 2
C21 O5 Zr1 132.6(4) . .
C29 O7 Zr2 132.6(3) . .
C29 O8 Zr1 132.2(3) . .
C1 O2 Zr3 133.6(2) . .
O6 C26 O6 128.5(6) 2 .
O6 C26 C27 115.7(3) 2 .
O6 C26 C27 115.7(3) . .
O5 C21 O5 127.9(6) 2 .
O5 C21 C22 116.1(3) 2 .
O5 C21 C22 116.1(3) . .
C27 C28 C28 119.7(3) . 10
O8 C29 O7 127.0(4) . .
O8 C29 C30 115.7(5) . .
O7 C29 C30 117.3(5) . .
C28 C27 C28 120.7(6) 2 .
C28 C27 C26 119.7(3) 2 .
C28 C27 C26 119.7(3) . .
C23 C22 C23 118.6(7) . 2
C23 C22 C21 120.7(3) . .
C23 C22 C21 120.7(3) 2 .
C31 C30 C35 118.1(5) . .
C31 C30 C29 121.9(6) . .
C35 C30 C29 120.0(5) . .
O2 C1 O1 128.1(3) . .
O2 C1 C2 116.4(3) . .
O1 C1 C2 115.6(4) . .
C7 C2 C3 121.0(4) . .
C7 C2 C1 122.3(4) . .
C3 C2 C1 116.7(4) . .
C10 C11 C12 120.5(4) . .
C13 C8 C9 116.9(3) . .
C13 C8 C5 126.3(4) . .
C9 C8 C5 116.5(4) . .
C11 C12 C13 119.7(3) . .
C11 C12 C12 133.3(2) . 10
C13 C12 C12 107.0(2) . 10
C2 C7 C6 117.9(4) . .
C32 C33 C34 118.3(5) . .
C32 C33 C33 122.0(4) . 2_655
C34 C33 C33 119.8(3) . 2_655
C3 C4 C5 123.1(4) . .
C30 C35 C34 122.1(7) . .
C5 C6 C7 121.3(4) . .
C10 C9 C8 122.5(4) . .
C11 C10 C9 119.3(4) . .
C11 C10 C14 122.8(4) . .
C9 C10 C14 117.9(4) . .
C33 C32 C31 122.4(7) . .
C6 C5 C4 117.3(4) . .
C6 C5 C8 121.9(5) . .
C4 C5 C8 120.5(4) . .
C30 C31 C32 120.9(6) . .
C35 C34 C33 118.3(6) . .
C20 O3 Zr3 130.7(2) . 13
C20 O4 Zr1 129.9(2) . 13
C13 N1 C13 107.7(4) . 10
N1 C13 C8 129.5(3) . .
N1 C13 C12 109.1(3) . .
C8 C13 C12 121.1(3) . .
C19 C14 C15 119.0(4) . .
C19 C14 C10 119.8(4) . .
C15 C14 C10 121.3(4) . .
C14 C19 C18 119.9(4) . .
C22 C23 C24 120.0(5) . .
C17 C16 C15 119.8(4) . .
C17 C18 C19 120.5(4) . .
C16 C15 C14 121.1(5) . .
C24 C25 C24 118.2(8) . 2
C24 C25 C25 120.9(4) . 9_556
C24 C25 C25 120.9(4) 2 9_556
C25 C24 C23 121.6(6) . .
C18 C17 C16 119.7(4) . .
C18 C17 C20 120.4(4) . .
C16 C17 C20 119.8(4) . .
O3 C20 O4 127.4(3) . .
O3 C20 C17 117.9(4) . .
O4 C20 C17 114.7(3) . .
C4 C3 C2 119.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O11 2.137(2) 2
Zr1 O11 2.137(2) .
Zr1 O9 2.141(3) .
Zr1 O9 2.141(3) 12
Zr1 O4 2.203(2) 13
Zr1 O4 2.203(2) 8_545
Zr1 O8 2.222(3) .
Zr1 O5 2.223(3) .
Zr1 Zr3 3.4928(4) .
Zr1 Zr3 3.4928(4) 2
Zr1 Zr2 3.4935(5) .
Zr1 Zr1 3.5132(7) 2
Zr2 O9 2.140(2) .
Zr2 O9 2.140(2) 12
Zr2 O10 2.151(2) 2
Zr2 O10 2.151(2) .
Zr2 O7 2.198(3) .
Zr2 O6 2.209(3) .
Zr2 O1 2.235(2) .
Zr2 O1 2.235(2) 12
Zr2 Zr3 3.5106(4) .
Zr2 Zr3 3.5107(4) 2
Zr2 Zr2 3.5166(7) 2
Zr3 O9 2.130(2) .
Zr3 O9 2.130(2) 11
Zr3 O10 2.132(3) .
Zr3 O11 2.134(4) .
Zr3 O2 2.189(2) .
Zr3 O2 2.189(2) 11
Zr3 O3 2.235(2) 13
Zr3 O3 2.235(2) 7_455
Zr3 Zr1 3.4928(4) 2
Zr3 Zr2 3.5106(4) 2
O6 C26 1.282(4) .
O1 C1 1.344(4) .
O11 Zr1 2.137(2) 2
O10 Zr2 2.151(2) 2
O5 C21 1.249(4) .
O7 C29 1.290(6) .
O8 C29 1.263(6) .
O2 C1 1.302(5) .
C26 O6 1.282(4) 2
C26 C27 1.492(9) .
C21 O5 1.249(4) 2
C21 C22 1.488(10) .
C28 C27 1.393(5) .
C28 C28 1.398(10) 10
C29 C30 1.484(6) .
C27 C28 1.393(5) 2
C22 C23 1.360(7) .
C22 C23 1.360(7) 2
C30 C31 1.340(7) .
C30 C35 1.383(8) .
C1 C2 1.497(5) .
C2 C7 1.335(5) .
C2 C3 1.404(5) .
C11 C10 1.366(5) .
C11 C12 1.391(5) .
C8 C13 1.392(5) .
C8 C9 1.402(5) .
C8 C5 1.471(5) .
C12 C13 1.415(4) .
C12 C12 1.427(7) 10
C7 C6 1.481(5) .
C33 C32 1.354(9) .
C33 C34 1.397(9) .
C33 C33 1.493(10) 2_655
C4 C3 1.344(5) .
C4 C5 1.407(6) .
C35 C34 1.402(8) .
C6 C5 1.333(6) .
C9 C10 1.399(5) .
C10 C14 1.498(5) .
C32 C31 1.386(8) .
O3 C20 1.285(4) .
O3 Zr3 2.235(2) 13
O4 C20 1.313(4) .
O4 Zr1 2.203(2) 13
N1 C13 1.396(4) .
N1 C13 1.396(4) 10
C14 C19 1.384(6) .
C14 C15 1.390(6) .
C19 C18 1.406(5) .
C23 C24 1.405(9) .
C16 C17 1.392(5) .
C16 C15 1.384(6) .
C18 C17 1.372(5) .
C25 C24 1.342(7) .
C25 C24 1.342(7) 2
C25 C25 1.515(15) 9_556
C17 C20 1.491(5) .
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 0.270 -0.010 -0.005 14144 4272 ' '
