#------------------------------------------------------------------------------
#$Date: 2019-11-03 17:07:28 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/88/4128885.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_4128885
loop_
_publ_author_name
'Qiu, Yu-Chen'
'Yuan, Shuai'
'Li, Xiao-Xin'
'Du, Dong-Ying'
'Wang, Cong'
'Qin, Jun-Sheng'
'Drake, Hannah F.'
'Lan, Ya-Qian'
'Jiang, Lei'
'Zhou, Hong-Cai'
_publ_section_title
;
 Face-Sharing Archimedean Solids Stacking for the Construction of
 Mixed-Ligand Metal-Organic Frameworks.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13841
_journal_page_last               13848
_journal_paper_doi               10.1021/jacs.9b05580
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '0.33(C384 H240 N12 O96 Zr18)'
_chemical_formula_sum            'C128 H80 N4 O32 Zr6'
_chemical_formula_weight         2733.28
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   27.4034(7)
_cell_length_b                   27.4034(7)
_cell_length_c                   27.4034(7)
_cell_measurement_reflns_used    3075
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.28
_cell_volume                     20578.5(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27592
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        40.409
_diffrn_reflns_theta_max         40.409
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  30.4230
_exptl_absorpt_correction_T_min  2.2801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.662
_exptl_crystal_description       block
_exptl_crystal_F_000             4116
_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         0.905
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.1119
_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          0.3075
_refine_ls_wR_factor_ref         0.3482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                600
_reflns_number_total             1324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05580_si_003.cif
_cod_data_source_block           mm
_cod_original_cell_volume        20578.5(16)
_cod_database_code               4128885
_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_max   0.818
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C2 = C4-C3 = C5-C4
 1.4 with sigma of 0.005
 C2-C5
 2.8 with sigma of 0.005
 C4-C4_$1 = C11-C15 = C12-C14 = C10-C12 = C10-C14
 2.4 with sigma of 0.005
 C10-C11 = C12-C11 = C13-C12 = C14-C13 = C14-C15 = C15-C10 = C16-C17
 1.4 with sigma of 0.005
 C18-C17 = C5-C6
 1.5 with sigma of 0.005
 Zr1-C9
 3.2 with sigma of 0.005
 C9-C15
 2.5 with sigma of 0.005
 C16-C16_$4 = C16_$4-C16_$3 = C16-C16_$3
 2.4 with sigma of 0.005
 C8_$1-C8_$2 = C8_$1-C7_$1 = N1_$2-C7_$1 = N1_$2-C7_$2 = C8_$2-C7_$2
 1.4 with sigma of 0.005
 C2-C1
 1.5 with sigma of 0.005
 O3-C9 \\sim O2-C9
 with sigma of 0.02
 C9-C15 \\sim C9-C11
 with sigma of 0.02
 C16-C14 \\sim C16-C12
 with sigma of 0.02
3. Restrained planarity
 C18, C17, C16_$3, C18_$3, C17_$3, C16_$4, C16, C17_$4, C18_$4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) =
Uanis(C9) = Uanis(C17) = Uanis(C16) = Uanis(C18)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C8) = Uanis(N1)
5. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C15(H15), C12(H12), C11(H11), C14(H14)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'y, z, x'
'-z, -x, y'
'-y, z, -x'
'z, -x, -y'
'-y, -z, x'
'-z, x, -y'
'y, -z, -x'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-x, -z, -y'
'-z, -y, -x'
'x, z, -y'
'-z, y, x'
'x, -z, y'
'z, y, -x'
'-x, z, y'
'z, -y, x'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-z, -x, -y'
'-y, -z, -x'
'z, x, -y'
'y, -z, x'
'-z, x, y'
'y, z, -x'
'z, -x, y'
'-y, z, x'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'x, z, y'
'z, y, x'
'-x, -z, y'
'z, -y, -x'
'-x, z, -y'
'-z, -y, x'
'x, -z, -y'
'-z, y, -x'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3375(6) 0.5000 0.0000 0.188(5) Uani 1 4 d DS T P . .
C2 C 0.2826(6) 0.5000 0.0000 0.188(5) Uani 1 4 d DS T P . .
C3 C 0.2576(5) 0.4555(3) 0.0000 0.188(5) Uani 1 2 d DS T P . .
H3 H 0.2749 0.4255 0.0000 0.225 Uiso 1 2 calc RS T P . .
C4 C 0.2066(5) 0.45618(9) 0.0000 0.188(5) Uani 1 2 d DS T P . .
H4 H 0.1893 0.4261 0.0000 0.225 Uiso 1 2 calc RS T P . .
C7 C 0.1029(6) 0.5000 0.0486(7) 0.188(5) Uani 1 2 d DS T P . .
C8 C 0.1288(5) 0.5000 0.0927(5) 0.188(5) Uani 1 2 d DS T P . .
H8 H 0.1632 0.5000 0.0971 0.225 Uiso 1 2 calc RS T P . .
C9 C 0.4162(5) 0.4162(5) 0.1131(2) 0.300(5) Uani 1 2 d DS TU P . .
C10 C 0.3908(4) 0.3908(4) 0.1528(3) 0.300(5) Uani 1 2 d DS T P . .
C15 C 0.4010(4) 0.4010(4) 0.2015(3) 0.300(5) Uani 1 2 d DS T P . .
H15 H 0.4248 0.4248 0.2098 0.360 Uiso 1 2 calc RS T P . .
C12 C 0.3313(4) 0.3313(4) 0.1776(6) 0.300(5) Uani 1 2 d DS T P . .
H12 H 0.3075 0.3075 0.1692 0.360 Uiso 1 2 calc RS T P . .
N1 N 0.0520(6) 0.5000 0.0520(6) 0.188(5) Uani 1 4 d DS T P . .
O1 O 0.5000 0.4380(6) 0.0325(5) 0.217(8) Uani 1 2 d S TU P . .
O2 O 0.4467(4) 0.4467(4) 0.1302(6) 0.185(5) Uani 1 2 d DS TU P . .
O3 O 0.4056(4) 0.4056(4) 0.0688(5) 0.184(5) Uani 1 2 d DS TU P . .
O4 O 0.3603(6) 0.4507(6) 0.0000 0.200(7) Uani 1 2 d S TU P . .
Zr1 Zr 0.43622(8) 0.43622(8) 0.0000 0.175(2) Uani 1 4 d DS T P . .
Zr2 Zr 0.5000 0.5000 0.0870(3) 0.230(3) Uani 1 8 d S T P . .
C5 C 0.1803(5) 0.5000 0.0000 0.188(5) Uani 1 4 d DS T P . .
C6 C 0.1256(6) 0.5000 0.0000 0.188(5) Uani 1 4 d DS T P . .
C11 C 0.3560(5) 0.3560(5) 0.1408(4) 0.300(5) Uani 1 2 d DS T P . .
H11 H 0.3491 0.3491 0.1075 0.360 Uiso 1 2 calc RS T P . .
C18 C 0.3860(5) 0.2560(4) 0.2560(4) 0.300(5) Uani 1 2 d DS T P . .
H18A H 0.4150 0.2737 0.2670 0.450 Uiso 0.5 1 calc GR . . A -1
H18B H 0.3837 0.2579 0.2203 0.450 Uiso 0.5 1 calc GR . . A -1
H18C H 0.3884 0.2217 0.2660 0.450 Uiso 0.5 1 calc GR . . A -1
C16 C 0.3199(3) 0.3199(3) 0.2580(3) 0.300(5) Uani 1 2 d DS T P . .
C14 C 0.3760(4) 0.3760(4) 0.2381(3) 0.300(5) Uani 1 2 d DS T P . .
H14 H 0.3830 0.3830 0.2713 0.360 Uiso 1 2 calc RS T P . .
C17 C 0.3413(4) 0.2783(3) 0.2783(3) 0.300(5) Uani 1 2 d DS T P . .
C13 C 0.3407(4) 0.3407(4) 0.2268(5) 0.300(5) Uani 1 2 d DS T 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
O4 C1 C2 114.9(9) . .
O4 C1 C2 114.9(9) 3_565 .
O4 C1 O4 130.3(18) . 3_565
C3 C2 C1 119.3(6) 3_565 .
C3 C2 C1 119.3(6) . .
C3 C2 C3 121.3(11) 3_565 .
C2 C3 C4 118.6(9) . .
C3 C4 C5 121.6(7) . .
C8 C7 C6 124.6(12) . .
N1 C7 C8 116.7(19) . .
N1 C7 C6 118.7(14) . .
C7 C8 C8 104.6(8) . 42
O2 C9 C10 110.5(9) . .
O2 C9 O3 130.4(14) . .
O3 C9 C10 119.1(15) . .
C15 C10 C9 121.5(8) . .
C11 C10 C9 118.4(8) . .
C11 C10 C15 120.2(4) . .
C10 C15 C14 119.5(5) . .
C11 C12 C13 121.2(5) . .
C7 N1 C7 97(2) 42 .
O1 O1 Zr1 63.0(4) 26 27_655
O1 O1 Zr1 63.0(4) 26 .
O1 O1 Zr2 131.3(4) 26 .
Zr1 O1 Zr1 125.9(7) 27_655 .
Zr1 O1 Zr2 108.5(5) 27_655 .
Zr1 O1 Zr2 108.5(5) . .
C9 O2 Zr2 128.6(11) . .
C9 O3 Zr1 129.0(12) . .
C1 O4 Zr1 125.6(12) . .
O1 Zr1 O1 75.5(9) 14 26
O1 Zr1 O1 99.4(9) . 14
O1 Zr1 O1 54.0(7) 37 14
O1 Zr1 O1 99.4(9) 37 26
O1 Zr1 O1 54.0(7) . 26
O1 Zr1 O1 75.5(9) . 37
O1 Zr1 O3 87.7(5) 14 26
O1 Zr1 O3 87.7(5) 37 .
O1 Zr1 O3 87.7(5) 26 26
O1 Zr1 O3 136.8(4) 26 .
O1 Zr1 O3 136.8(4) 14 .
O1 Zr1 O3 87.7(5) . .
O1 Zr1 O3 136.8(4) . 26
O1 Zr1 O3 136.8(4) 37 26
O1 Zr1 O4 150.5(4) 26 .
O1 Zr1 O4 150.5(4) . .
O1 Zr1 O4 81.8(6) 14 .
O1 Zr1 O4 81.8(6) 37 .
O1 Zr1 O4 150.5(4) 14 37
O1 Zr1 O4 81.8(6) 26 37
O1 Zr1 O4 150.5(4) 37 37
O1 Zr1 O4 81.8(6) . 37
O1 Zr1 Zr1 88.6(5) 14 27_655
O1 Zr1 Zr1 27.1(4) . 27_655
O1 Zr1 Zr1 27.1(4) 14 3_565
O1 Zr1 Zr1 88.6(5) 26 3_565
O1 Zr1 Zr1 27.1(4) 37 3_565
O1 Zr1 Zr1 88.6(5) 37 27_655
O1 Zr1 Zr1 88.6(5) . 3_565
O1 Zr1 Zr1 27.1(4) 26 27_655
O1 Zr1 Zr2 38.6(4) 26 25_665
O1 Zr1 Zr2 38.6(4) 37 .
O1 Zr1 Zr2 81.3(4) 26 .
O1 Zr1 Zr2 81.3(4) 37 25_665
O1 Zr1 Zr2 81.3(4) 14 .
O1 Zr1 Zr2 38.6(4) . .
O1 Zr1 Zr2 81.3(4) . 25_665
O1 Zr1 Zr2 38.6(4) 14 25_665
O3 Zr1 O3 115.6(8) . 26
O3 Zr1 Zr1 112.1(2) . 27_655
O3 Zr1 Zr1 112.1(2) 26 27_655
O3 Zr1 Zr1 112.1(2) 26 3_565
O3 Zr1 Zr1 112.1(2) . 3_565
O3 Zr1 Zr2 78.3(4) 26 25_665
O3 Zr1 Zr2 166.2(4) 26 .
O3 Zr1 Zr2 78.3(4) . .
O3 Zr1 Zr2 166.2(4) . 25_665
O4 Zr1 O3 72.5(3) 37 26
O4 Zr1 O3 72.6(3) . 26
O4 Zr1 O3 72.6(3) . .
O4 Zr1 O3 72.6(3) 37 .
O4 Zr1 O4 111.5(8) 37 .
O4 Zr1 Zr1 169.2(4) 37 3_565
O4 Zr1 Zr1 79.2(4) 37 27_655
O4 Zr1 Zr1 79.2(4) . 3_565
O4 Zr1 Zr1 169.2(4) . 27_655
O4 Zr1 Zr2 113.9(3) 37 25_665
O4 Zr1 Zr2 113.9(3) . .
O4 Zr1 Zr2 113.9(3) 37 .
O4 Zr1 Zr2 113.9(3) . 25_665
Zr1 Zr1 Zr1 90.0 3_565 27_655
Zr2 Zr1 Zr1 59.40(5) 25_665 27_655
Zr2 Zr1 Zr1 59.40(5) . 3_565
Zr2 Zr1 Zr1 59.40(5) . 27_655
Zr2 Zr1 Zr1 59.40(5) 25_665 3_565
Zr2 Zr1 Zr2 87.91(19) . 25_665
O1 Zr2 O1 97.5(9) 37 38_665
O1 Zr2 O1 64.2(5) 38_665 2_665
O1 Zr2 O1 64.2(5) 37 2_665
O1 Zr2 O1 64.2(5) 37 .
O1 Zr2 O1 64.2(5) 38_665 .
O1 Zr2 O1 97.5(9) 2_665 .
O1 Zr2 O2 142.1(2) . 2_665
O1 Zr2 O2 142.1(2) . 28_565
O1 Zr2 O2 142.1(2) 38_665 28_565
O1 Zr2 O2 82.3(5) 37 28_565
O1 Zr2 O2 82.3(5) 38_665 27_655
O1 Zr2 O2 142.1(2) 2_665 27_655
O1 Zr2 O2 142.1(2) 37 2_665
O1 Zr2 O2 142.1(2) 2_665 .
O1 Zr2 O2 82.3(5) 38_665 2_665
O1 Zr2 O2 142.1(2) 37 27_655
O1 Zr2 O2 82.3(5) 2_665 2_665
O1 Zr2 O2 82.3(5) . .
O1 Zr2 O2 82.3(5) 37 .
O1 Zr2 O2 142.1(2) 38_665 .
O1 Zr2 O2 82.3(5) 2_665 28_565
O1 Zr2 O2 82.3(5) . 27_655
O1 Zr2 Zr1 32.81(15) 38_665 27_655
O1 Zr2 Zr1 32.81(15) 2_665 25_665
O1 Zr2 Zr1 85.7(4) . 3_565
O1 Zr2 Zr1 32.81(15) 38_665 25_665
O1 Zr2 Zr1 32.81(16) 2_665 3_565
O1 Zr2 Zr1 85.7(4) 38_665 .
O1 Zr2 Zr1 32.81(15) 37 3_565
O1 Zr2 Zr1 85.7(4) 2_665 27_655
O1 Zr2 Zr1 85.7(4) 38_665 3_565
O1 Zr2 Zr1 85.7(4) . 25_665
O1 Zr2 Zr1 85.7(4) 2_665 .
O1 Zr2 Zr1 32.81(15) . 27_655
O1 Zr2 Zr1 85.7(4) 37 25_665
O1 Zr2 Zr1 85.7(4) 37 27_655
O1 Zr2 Zr1 32.81(16) . .
O1 Zr2 Zr1 32.81(15) 37 .
O2 Zr2 O2 75.7(4) 2_665 27_655
O2 Zr2 O2 75.7(4) . 28_565
O2 Zr2 O2 75.7(4) 2_665 28_565
O2 Zr2 O2 75.7(4) . 27_655
O2 Zr2 O2 120.4(8) . 2_665
O2 Zr2 O2 120.4(8) 28_565 27_655
O2 Zr2 Zr1 110.2(3) 2_665 27_655
O2 Zr2 Zr1 73.8(4) 27_655 27_655
O2 Zr2 Zr1 165.8(5) . 25_665
O2 Zr2 Zr1 110.2(3) 27_655 .
O2 Zr2 Zr1 110.2(3) . 27_655
O2 Zr2 Zr1 110.2(3) 27_655 25_665
O2 Zr2 Zr1 165.8(5) 2_665 .
O2 Zr2 Zr1 110.2(3) 2_665 3_565
O2 Zr2 Zr1 165.8(5) 27_655 3_565
O2 Zr2 Zr1 110.2(3) 28_565 25_665
O2 Zr2 Zr1 110.2(3) 28_565 .
O2 Zr2 Zr1 73.8(4) 28_565 3_565
O2 Zr2 Zr1 73.8(4) 2_665 25_665
O2 Zr2 Zr1 110.2(3) . 3_565
O2 Zr2 Zr1 165.8(5) 28_565 27_655
O2 Zr2 Zr1 73.8(4) . .
Zr1 Zr2 Zr1 92.08(19) 27_655 3_565
Zr1 Zr2 Zr1 92.09(19) 25_665 .
Zr1 Zr2 Zr1 61.20(11) 3_565 25_665
Zr1 Zr2 Zr1 61.20(11) 3_565 .
Zr1 Zr2 Zr1 61.20(11) 27_655 .
Zr1 Zr2 Zr1 61.20(11) 27_655 25_665
C4 C5 C4 118.2(8) 3_565 .
C4 C5 C6 120.9(4) 3_565 .
C4 C5 C6 120.9(4) . .
C7 C6 C7 130.0(18) 3_565 .
C7 C6 C5 115.0(9) . .
C7 C6 C5 115.0(9) 3_565 .
C10 C11 C12 119.8(5) . .
C17 C16 C17 121.6(7) 5 .
C13 C16 C17 118.8(4) . 5
C13 C16 C17 118.8(4) . .
C15 C14 C13 121.4(5) . .
C16 C17 C18 120.8(4) . .
C16 C17 C18 120.8(4) 6 .
C16 C17 C16 118.4(7) 6 .
C12 C13 C14 118.0(6) . .
C16 C13 C12 121.4(10) . .
C16 C13 C14 120.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.504(5) .
C1 O4 1.490(16) 3_565
C1 O4 1.490(16) .
C2 C3 1.398(5) .
C2 C3 1.398(5) 3_565
C3 C4 1.399(5) .
C4 C5 1.399(5) .
C7 C8 1.399(4) .
C7 N1 1.399(4) .
C7 C6 1.470(19) .
C8 C8 1.400(5) 42
C9 C10 1.467(11) .
C9 O2 1.269(16) .
C9 O3 1.283(13) .
C10 C15 1.391(4) .
C10 C11 1.390(4) .
C15 C14 1.395(5) .
C12 C11 1.392(5) .
C12 C13 1.398(5) .
N1 C7 1.399(4) 42
O1 O1 1.78(3) 26
O1 Zr1 1.962(7) 27_655
O1 Zr1 1.962(7) .
O1 Zr2 2.262(16) .
O2 Zr2 2.382(16) .
O3 Zr1 2.227(15) .
O4 Zr1 2.117(17) .
Zr1 O1 1.962(7) 37
Zr1 O1 1.962(7) 26
Zr1 O1 1.962(7) 14
Zr1 O3 2.227(15) 26
Zr1 O4 2.117(17) 37
Zr1 Zr1 3.495(4) 27_655
Zr1 Zr1 3.495(4) 3_565
Zr1 Zr2 3.433(6) .
Zr1 Zr2 3.433(6) 25_665
Zr2 O1 2.261(16) 37
Zr2 O1 2.261(16) 2_665
Zr2 O1 2.261(16) 38_665
Zr2 O2 2.382(16) 2_665
Zr2 O2 2.382(16) 28_565
Zr2 O2 2.382(16) 27_655
Zr2 Zr1 3.433(6) 27_655
Zr2 Zr1 3.433(6) 3_565
Zr2 Zr1 3.433(6) 25_665
C5 C4 1.399(5) 3_565
C5 C6 1.501(5) .
C6 C7 1.470(19) 3_565
C18 C17 1.500(5) .
C16 C17 1.397(5) .
C16 C17 1.397(5) 5
C16 C13 1.175(14) .
C14 C13 1.399(5) .
C17 C16 1.397(5) 6
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 -0.016 -0.030 -0.019 14091 4472 ' '
