#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:05:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132915.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_4132915
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_moiety         '0.25(C384 H168 N8 O128 Zr24)'
_chemical_formula_sum            'C96 H42 N2 O32 Zr6'
_chemical_formula_weight         2282.63
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-24
_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            4
_cell_length_a                   22.7409(8)
_cell_length_b                   30.7669(10)
_cell_length_c                   32.8440(12)
_cell_measurement_reflns_used    9123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.2839
_cell_measurement_theta_min      3.6174
_cell_volume                     22979.9(14)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52819
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.091
_diffrn_reflns_theta_max         67.091
_diffrn_reflns_theta_min         2.416
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.660
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1511P)²+27.1943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6678
_reflns_number_total             10696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07411_si_003.cif
_cod_data_source_block           PCN-609-TPDC
_cod_database_code               4132915
_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   0.792
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C22-C21 = C28-C25
 1.5 with sigma of 0.005
 C23-C27
 2.2 with sigma of 0.005
 C23-C22 = C27-C22 = C27-C26 = C25-C26 = C24-C25 = C28-C30 = C23-C24
 1.4 with sigma of 0.005
 C24-C26
 2.2 with sigma of 0.005
 O16-C21 \\sim O18-C21
 with sigma of 0.02
 C30-C30_$1 \\sim C30-C28 \\sim C29-C28 \\sim C29-C29_$1 \\sim C29_$1-C28_$1
\\sim C30_$1-C28_$1
 with sigma of 0.02
 C21-C23 \\sim C21-C27 \\sim C28-C24 \\sim C28-C26
 with sigma of 0.02
3. Restrained planarity
 C21, C22, C23, C24, C25, C26, C27, C28
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C6) = Uanis(C13) = Uanis(C17) = Uanis(C18) = Uanis(C5) =
Uanis(C19) = Uanis(C15) = Uanis(C8) = Uanis(C12) = Uanis(C20) = Uanis(C14) =
Uanis(C11) = Uanis(N25) = Uanis(C4) = Uanis(C16) = Uanis(C7) = Uanis(C3) =
Uanis(C1) = Uanis(C10) = Uanis(C9)
Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C27) = Uanis(C26) =
Uanis(C21) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(O18) = Uanis(O16)
5. Others
 Fixed Sof: C23(0.25) C24(0.25) C26(0.25) C27(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 N25(H25), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C16(H16), C17(H17), C19(H19)
;
_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'
'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 0.5000 0.28969(2) 0.42527(2) 0.04446(8) Uani 1 2 d S T P
Zr2 Zr 0.42255(2) 0.34723(2) 0.5000 0.03972(7) Uani 1 2 d S T P
Zr3 Zr 0.42306(2) 0.23312(2) 0.5000 0.04500(8) Uani 1 2 d S T P
O5 O 0.5000 0.23355(7) 0.46372(7) 0.0710(7) Uani 1 2 d S T P
O6 O 0.42462(9) 0.29060(4) 0.46274(6) 0.0798(7) Uani 1 1 d . . .
O7 O 0.5000 0.34812(9) 0.46339(6) 0.0832(9) Uani 1 2 d S T P
O8 O 0.42191(12) 0.41669(6) 0.5000 0.0777(9) Uani 1 2 d S T P
O10 O 0.10847(9) 0.29036(5) 0.05986(6) 0.0883(7) Uani 1 1 d . . .
O11 O 0.44110(8) 0.33241(4) 0.39134(4) 0.0717(5) Uani 1 1 d . . .
O12 O 0.05947(9) 0.25436(4) 0.10885(4) 0.0791(6) Uani 1 1 d . . .
O13 O 0.43606(14) 0.16182(6) 0.5000 0.0961(10) Uani 1 2 d S T P
O14 O 0.38946(7) 0.36894(5) 0.43797(4) 0.0681(5) Uani 1 1 d . . .
O16 O 0.32867(18) 0.33432(14) 0.5000 0.2152(13) Uani 1 2 d DS T P
C1 C 0.39805(17) 0.35818(8) 0.40297(9) 0.1489(3) Uani 1 1 d . . .
O18 O 0.33026(18) 0.24606(14) 0.5000 0.2152(13) Uani 1 2 d DS T P
C2 C 0.09428(18) 0.28262(8) 0.09722(10) 0.1489(3) Uani 1 1 d . . .
C3 C 0.36417(17) 0.37489(8) 0.36788(9) 0.1489(3) Uani 1 1 d . . .
N25 N 0.26668(19) 0.5000 0.28287(10) 0.1489(3) Uani 1 2 d S T P
H25 H 0.2900 0.5000 0.3043 0.179 Uiso 1 2 calc RS T P
C4 C 0.29160(17) 0.40453(8) 0.30601(9) 0.1489(3) Uani 1 1 d . . .
C5 C 0.14141(16) 0.33169(8) 0.19602(9) 0.1489(3) Uani 1 1 d . . .
H5 H 0.1386 0.3255 0.2243 0.179 Uiso 1 1 calc R . .
C6 C 0.12033(17) 0.31252(8) 0.12757(9) 0.1489(3) Uani 1 1 d . . .
C7 C 0.32273(16) 0.40680(8) 0.37460(9) 0.1489(3) Uani 1 1 d . . .
H7 H 0.3177 0.4189 0.4010 0.179 Uiso 1 1 calc R . .
C8 C 0.18365(17) 0.44727(8) 0.20460(9) 0.1489(3) Uani 1 1 d . . .
H8 H 0.1622 0.4565 0.1813 0.179 Uiso 1 1 calc R . .
C9 C 0.33038(16) 0.37331(8) 0.29922(9) 0.1489(3) Uani 1 1 d . . .
H9 H 0.3314 0.3599 0.2732 0.179 Uiso 1 1 calc R . .
C10 C 0.37129(17) 0.35886(8) 0.33003(8) 0.1489(3) Uani 1 1 d . . .
H10 H 0.4019 0.3389 0.3239 0.179 Uiso 1 1 calc R . .
C11 C 0.22963(16) 0.38996(8) 0.24455(8) 0.1489(3) Uani 1 1 d . . .
H11 H 0.2373 0.3598 0.2481 0.179 Uiso 1 1 calc R . .
C12 C 0.20709(17) 0.47695(8) 0.23130(8) 0.1489(3) Uani 1 1 d . . .
C13 C 0.14840(16) 0.35066(8) 0.11421(9) 0.1489(3) Uani 1 1 d . . .
H13 H 0.1518 0.3567 0.0860 0.179 Uiso 1 1 calc R . .
C14 C 0.25601(17) 0.41935(8) 0.27136(9) 0.1489(3) Uani 1 1 d . . .
C15 C 0.19240(17) 0.40258(8) 0.21271(9) 0.1489(3) Uani 1 1 d . . .
C16 C 0.28985(16) 0.42040(8) 0.34352(9) 0.1489(3) Uani 1 1 d . . .
H16 H 0.2629 0.4434 0.3487 0.179 Uiso 1 1 calc R . .
C17 C 0.17074(16) 0.37882(8) 0.14234(9) 0.1489(3) Uani 1 1 d . . .
H17 H 0.1885 0.4051 0.1334 0.179 Uiso 1 1 calc R . .
C18 C 0.16820(17) 0.37018(8) 0.18273(9) 0.1489(3) Uani 1 1 d . . .
C19 C 0.11914(17) 0.30284(8) 0.16794(9) 0.1489(3) Uani 1 1 d . . .
H19 H 0.1029 0.2760 0.1768 0.179 Uiso 1 1 calc R . .
C20 C 0.24523(17) 0.46361(8) 0.26315(9) 0.1489(3) Uani 1 1 d . . .
C21 C 0.31552(8) 0.29047(11) 0.5000 0.2152(13) Uani 1 2 d DS T P
C22 C 0.24990(7) 0.28857(6) 0.5000 0.2152(13) Uani 1 2 d DS T P
C23 C 0.21165(8) 0.32069(6) 0.48578(13) 0.2152(13) Uani 0.25 1 d D . .
C24 C 0.15126(8) 0.31321(6) 0.48175(10) 0.2152(13) Uani 0.25 1 d D . .
C25 C 0.11435(7) 0.28247(7) 0.5000 0.2152(13) Uani 1 2 d DS T P
C26 C 0.15265(8) 0.24989(6) 0.51308(11) 0.2152(13) Uani 0.25 1 d D . .
C27 C 0.21357(8) 0.25320(6) 0.50852(15) 0.2152(13) Uani 0.25 1 d D . .
C28 C 0.04840(8) 0.28206(6) 0.5000 0.2152(13) Uani 1 2 d DS T P
C29 C 0.03126(12) 0.32631(14) 0.5000 0.2152(13) Uani 1 2 d DS T P
C30 C 0.03047(11) 0.23846(6) 0.5000 0.2152(13) 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
Zr2 Zr1 Zr2 60.396(9) 11_655 .
Zr3 Zr1 Zr2 60.370(6) 11_655 11_655
Zr3 Zr1 Zr2 90.651(7) . 11_655
Zr3 Zr1 Zr2 60.373(6) . .
Zr3 Zr1 Zr2 90.650(7) 11_655 .
Zr3 Zr1 Zr3 60.360(9) 11_655 .
O5 Zr1 Zr2 89.68(5) . .
O5 Zr1 Zr2 89.68(5) . 11_655
O5 Zr1 Zr3 34.93(3) . 11_655
O5 Zr1 Zr3 34.93(3) . .
O5 Zr1 O7 108.97(9) . .
O5 Zr1 O11 141.95(4) . .
O5 Zr1 O11 141.95(4) . 11_655
O5 Zr1 O12 78.75(6) . 13
O5 Zr1 O12 78.75(6) . 7
O6 Zr1 Zr2 89.61(5) 11_655 .
O6 Zr1 Zr2 89.61(5) . 11_655
O6 Zr1 Zr2 34.51(4) 11_655 11_655
O6 Zr1 Zr2 34.51(4) . .
O6 Zr1 Zr3 35.62(4) . .
O6 Zr1 Zr3 90.22(5) 11_655 .
O6 Zr1 Zr3 90.22(5) . 11_655
O6 Zr1 Zr3 35.62(4) 11_655 11_655
O6 Zr1 O5 70.52(5) . .
O6 Zr1 O5 70.52(5) 11_655 .
O6 Zr1 O6 108.64(10) . 11_655
O6 Zr1 O7 69.87(5) 11_655 .
O6 Zr1 O7 69.87(5) . .
O6 Zr1 O11 142.02(5) 11_655 .
O6 Zr1 O11 142.02(5) . 11_655
O6 Zr1 O11 77.95(6) 11_655 11_655
O6 Zr1 O11 77.95(6) . .
O6 Zr1 O12 142.92(5) 11_655 13
O6 Zr1 O12 78.90(6) 11_655 7
O6 Zr1 O12 142.93(5) . 7
O6 Zr1 O12 78.90(6) . 13
O7 Zr1 Zr2 35.36(3) . .
O7 Zr1 Zr2 35.36(3) . 11_655
O7 Zr1 Zr3 90.42(5) . .
O7 Zr1 Zr3 90.42(5) . 11_655
O7 Zr1 O12 142.19(5) . 7
O7 Zr1 O12 142.19(5) . 13
O11 Zr1 Zr2 111.23(4) . 11_655
O11 Zr1 Zr2 75.21(4) . .
O11 Zr1 Zr2 75.21(4) 11_655 11_655
O11 Zr1 Zr2 111.23(4) 11_655 .
O11 Zr1 Zr3 110.65(4) . .
O11 Zr1 Zr3 165.86(4) . 11_655
O11 Zr1 Zr3 110.65(4) 11_655 11_655
O11 Zr1 Zr3 165.86(4) 11_655 .
O11 Zr1 O7 78.32(6) 11_655 .
O11 Zr1 O7 78.32(6) . .
O11 Zr1 O11 75.71(9) . 11_655
O11 Zr1 O12 118.95(6) 11_655 13
O11 Zr1 O12 74.69(5) . 13
O11 Zr1 O12 74.69(5) 11_655 7
O11 Zr1 O12 118.95(6) . 7
O12 Zr1 Zr2 165.84(4) 13 11_655
O12 Zr1 Zr2 165.84(4) 7 .
O12 Zr1 Zr2 110.88(5) 7 11_655
O12 Zr1 Zr2 110.88(5) 13 .
O12 Zr1 Zr3 75.18(4) 13 .
O12 Zr1 Zr3 75.19(4) 7 11_655
O12 Zr1 Zr3 110.93(4) 7 .
O12 Zr1 Zr3 110.93(4) 13 11_655
O12 Zr1 O12 75.12(9) 13 7
Zr1 Zr2 Zr1 89.009(8) . 10_556
Zr1 Zr2 Zr2 59.802(4) 10_556 11_655
Zr1 Zr2 Zr2 59.802(4) . 11_655
Zr1 Zr2 Zr3 59.518(5) . .
Zr1 Zr2 Zr3 59.518(5) 10_556 .
Zr3 Zr2 Zr2 89.812(6) . 11_655
O6 Zr2 Zr1 88.74(5) . 10_556
O6 Zr2 Zr1 34.15(5) 10_556 10_556
O6 Zr2 Zr1 88.74(5) 10_556 .
O6 Zr2 Zr1 34.15(5) . .
O6 Zr2 Zr2 88.74(5) 10_556 11_655
O6 Zr2 Zr2 88.74(5) . 11_655
O6 Zr2 Zr3 35.10(4) 10_556 .
O6 Zr2 Zr3 35.10(4) . .
O6 Zr2 O6 70.15(9) . 10_556
O6 Zr2 O7 70.63(9) 10_556 10_556
O6 Zr2 O7 108.44(9) 10_556 .
O6 Zr2 O7 70.63(9) . .
O6 Zr2 O7 108.44(9) . 10_556
O6 Zr2 O8 144.91(4) . .
O6 Zr2 O8 144.91(4) 10_556 .
O6 Zr2 O14 139.72(6) . 10_556
O6 Zr2 O14 139.72(6) 10_556 .
O6 Zr2 O14 74.48(6) . .
O6 Zr2 O14 74.48(6) 10_556 10_556
O6 Zr2 O16 82.64(11) . .
O6 Zr2 O16 82.64(11) 10_556 .
O7 Zr2 Zr1 89.21(5) 10_556 .
O7 Zr2 Zr1 36.48(7) . .
O7 Zr2 Zr1 36.48(7) 10_556 10_556
O7 Zr2 Zr1 89.22(5) . 10_556
O7 Zr2 Zr2 34.33(4) 10_556 11_655
O7 Zr2 Zr2 34.33(4) . 11_655
O7 Zr2 Zr3 90.58(8) . .
O7 Zr2 Zr3 90.58(8) 10_556 .
O7 Zr2 O7 68.64(8) 10_556 .
O7 Zr2 O8 89.59(10) 10_556 .
O7 Zr2 O8 89.59(10) . .
O7 Zr2 O14 140.83(7) 10_556 .
O7 Zr2 O14 76.36(6) . .
O7 Zr2 O14 140.83(7) . 10_556
O7 Zr2 O14 76.37(6) 10_556 10_556
O7 Zr2 O16 144.51(5) 10_556 .
O7 Zr2 O16 144.51(5) . .
O8 Zr2 Zr1 120.60(4) . 10_556
O8 Zr2 Zr1 120.60(4) . .
O8 Zr2 Zr2 90.39(7) . 11_655
O8 Zr2 Zr3 179.80(7) . .
O8 Zr2 O14 72.78(4) . 10_556
O8 Zr2 O14 72.77(4) . .
O8 Zr2 O16 100.15(13) . .
O14 Zr2 Zr1 160.68(4) 10_556 .
O14 Zr2 Zr1 160.68(4) . 10_556
O14 Zr2 Zr1 71.74(4) 10_556 10_556
O14 Zr2 Zr1 71.74(4) . .
O14 Zr2 Zr2 109.35(4) 10_556 11_655
O14 Zr2 Zr2 109.34(4) . 11_655
O14 Zr2 Zr3 107.16(4) . .
O14 Zr2 Zr3 107.15(4) 10_556 .
O14 Zr2 O14 127.43(8) . 10_556
O16 Zr2 Zr1 113.70(7) . .
O16 Zr2 Zr1 113.70(7) . 10_556
O16 Zr2 Zr2 169.46(11) . 11_655
O16 Zr2 Zr3 79.64(11) . .
O16 Zr2 O14 74.22(6) . 10_556
O16 Zr2 O14 74.22(6) . .
Zr1 Zr3 Zr1 89.689(9) 10_556 .
Zr1 Zr3 Zr2 60.108(5) . .
Zr1 Zr3 Zr2 60.109(5) 10_556 .
Zr1 Zr3 Zr3 59.819(5) . 11_655
Zr1 Zr3 Zr3 59.819(5) 10_556 11_655
Zr3 Zr3 Zr2 90.185(6) 11_655 .
O5 Zr3 Zr1 88.76(6) . 10_556
O5 Zr3 Zr1 88.76(6) 10_556 .
O5 Zr3 Zr1 35.36(6) . .
O5 Zr3 Zr1 35.36(6) 10_556 10_556
O5 Zr3 Zr2 89.80(6) . .
O5 Zr3 Zr2 89.80(6) 10_556 .
O5 Zr3 Zr3 34.26(5) . 11_655
O5 Zr3 Zr3 34.26(5) 10_556 11_655
O5 Zr3 O5 68.51(10) 10_556 .
O5 Zr3 O6 107.55(8) 10_556 .
O5 Zr3 O6 107.55(8) . 10_556
O5 Zr3 O6 70.18(8) . .
O5 Zr3 O6 70.18(8) 10_556 10_556
O5 Zr3 O10 140.32(8) . 6
O5 Zr3 O10 140.31(8) 10_556 13
O5 Zr3 O10 76.69(8) 10_556 6
O5 Zr3 O10 76.69(8) . 13
O5 Zr3 O13 84.02(9) . .
O5 Zr3 O13 84.02(9) 10_556 .
O5 Zr3 O18 144.20(6) . .
O5 Zr3 O18 144.20(6) 10_556 .
O6 Zr3 Zr1 88.96(5) . 10_556
O6 Zr3 Zr1 34.85(5) . .
O6 Zr3 Zr1 34.85(5) 10_556 10_556
O6 Zr3 Zr1 88.96(5) 10_556 .
O6 Zr3 Zr2 34.70(4) . .
O6 Zr3 Zr2 34.71(4) 10_556 .
O6 Zr3 Zr3 89.06(5) 10_556 11_655
O6 Zr3 Zr3 89.05(5) . 11_655
O6 Zr3 O6 69.36(9) 10_556 .
O6 Zr3 O10 141.17(6) 10_556 13
O6 Zr3 O10 76.61(6) . 13
O6 Zr3 O10 141.17(6) . 6
O6 Zr3 O10 76.60(6) 10_556 6
O6 Zr3 O13 144.35(5) . .
O6 Zr3 O13 144.35(5) 10_556 .
O10 Zr3 Zr1 72.53(5) 13 .
O10 Zr3 Zr1 162.22(5) 6 .
O10 Zr3 Zr1 72.53(5) 6 10_556
O10 Zr3 Zr1 162.22(5) 13 10_556
O10 Zr3 Zr2 108.98(4) 6 .
O10 Zr3 Zr2 108.98(4) 13 .
O10 Zr3 Zr3 108.90(6) 13 11_655
O10 Zr3 Zr3 108.90(6) 6 11_655
O10 Zr3 O10 125.25(10) 13 6
O13 Zr3 Zr1 115.36(5) . 10_556
O13 Zr3 Zr1 115.36(5) . .
O13 Zr3 Zr2 172.51(8) . .
O13 Zr3 Zr3 82.33(8) . 11_655
O13 Zr3 O10 73.73(5) . 6
O13 Zr3 O10 73.73(5) . 13
O18 Zr3 Zr1 113.66(7) . 10_556
O18 Zr3 Zr1 113.66(7) . .
O18 Zr3 Zr2 79.13(11) . .
O18 Zr3 Zr3 169.32(11) . 11_655
O18 Zr3 O6 82.17(11) . .
O18 Zr3 O6 82.17(11) . 10_556
O18 Zr3 O10 75.06(7) . 13
O18 Zr3 O10 75.06(7) . 6
O18 Zr3 O13 108.36(14) . .
Zr3 O5 Zr1 109.71(7) 11_655 .
Zr3 O5 Zr1 109.71(7) . .
Zr3 O5 Zr3 111.48(10) 11_655 .
Zr1 O6 Zr2 111.34(7) . .
Zr1 O6 Zr3 109.53(7) . .
Zr2 O6 Zr3 110.20(8) . .
Zr2 O7 Zr1 108.16(9) 11_655 .
Zr2 O7 Zr1 108.16(9) . .
Zr2 O7 Zr2 111.34(8) . 11_655
C2 O10 Zr3 134.66(19) . 13
C1 O11 Zr1 132.13(16) . .
C2 O12 Zr1 131.59(17) . 13
C1 O14 Zr2 135.78(18) . .
C21 O16 Zr2 113.0(3) . .
O11 C1 C3 111.8(3) . .
O14 C1 O11 124.0(3) . .
O14 C1 C3 124.1(3) . .
C21 O18 Zr3 114.5(2) . .
O10 C2 C6 115.2(3) . .
O12 C2 O10 125.7(3) . .
O12 C2 C6 119.0(3) . .
C7 C3 C1 118.6(3) . .
C10 C3 C1 121.9(3) . .
C10 C3 C7 119.4(3) . .
C20 N25 C20 108.2(3) 12_565 .
C9 C4 C14 117.5(3) . .
C9 C4 C16 116.4(3) . .
C16 C4 C14 126.1(3) . .
C19 C5 C18 119.7(3) . .
C13 C6 C2 119.4(3) . .
C19 C6 C2 120.8(3) . .
C19 C6 C13 119.8(3) . .
C16 C7 C3 119.0(3) . .
C12 C8 C15 118.1(3) . .
C4 C9 C10 122.3(3) . .
C3 C10 C9 117.1(3) . .
C14 C11 C15 123.4(2) . .
C8 C12 C12 131.66(16) . 12_565
C8 C12 C20 121.0(2) . .
C12 C12 C20 106.80(14) 12_565 .
C17 C13 C6 119.2(3) . .
C11 C14 C4 121.6(2) . .
C11 C14 C20 115.5(3) . .
C20 C14 C4 122.9(3) . .
C8 C15 C18 118.0(3) . .
C11 C15 C8 119.7(3) . .
C11 C15 C18 121.7(2) . .
C4 C16 C7 125.4(3) . .
C18 C17 C13 121.5(3) . .
C5 C18 C15 121.0(3) . .
C17 C18 C5 119.3(3) . .
C17 C18 C15 119.7(3) . .
C6 C19 C5 120.3(3) . .
N25 C20 C12 109.1(2) . .
N25 C20 C14 129.2(3) . .
C14 C20 C12 121.8(3) . .
O16 C21 O18 153.7(3) . .
O16 C21 C22 104.7(3) . .
O18 C21 C22 101.5(3) . .
C23 C22 C21 126.46(18) . .
C23 C22 C21 126.47(18) 10_556 .
C23 C22 C23 39.1(3) . 10_556
C27 C22 C21 128.50(19) . .
C27 C22 C21 128.50(19) 10_556 .
C27 C22 C23 96.68(16) 10_556 .
C27 C22 C23 104.50(15) 10_556 10_556
C27 C22 C23 104.50(15) . .
C27 C22 C23 96.68(16) . 10_556
C27 C22 C27 23.1(4) 10_556 .
C22 C23 C24 101.0(2) . 10_556
C22 C23 C24 121.76(17) . .
C23 C23 C22 70.48(17) 10_556 .
C23 C23 C24 52.55(14) 10_556 10_556
C23 C23 C24 95.4(2) 10_556 .
C24 C23 C24 42.9(2) . 10_556
C23 C24 C23 32.0(3) . 10_556
C23 C24 C25 131.3(2) . .
C23 C24 C26 98.04(13) . 10_556
C23 C24 C26 93.74(14) 10_556 10_556
C24 C24 C23 52.55(14) 10_556 10_556
C24 C24 C23 84.6(2) 10_556 .
C24 C24 C25 64.64(13) 10_556 .
C24 C24 C26 85.01(15) 10_556 10_556
C25 C24 C23 107.3(2) . 10_556
C25 C24 C26 45.53(11) . 10_556
C24 C25 C24 50.7(3) 10_556 .
C24 C25 C28 127.28(15) 10_556 .
C24 C25 C28 127.28(15) . .
C26 C25 C24 88.80(15) . 10_556
C26 C25 C24 104.04(15) 10_556 10_556
C26 C25 C24 88.80(15) 10_556 .
C26 C25 C24 104.05(15) . .
C26 C25 C26 35.8(3) 10_556 .
C26 C25 C28 128.16(16) . .
C26 C25 C28 128.16(16) 10_556 .
C25 C26 C24 45.67(11) . 10_556
C25 C26 C27 122.2(2) . .
C25 C26 C27 111.6(2) . 10_556
C26 C26 C24 94.98(15) 10_556 10_556
C26 C26 C25 72.08(15) 10_556 .
C26 C26 C27 83.8(3) 10_556 .
C26 C26 C27 62.9(2) 10_556 10_556
C27 C26 C24 89.36(13) 10_556 10_556
C27 C26 C24 87.29(13) . 10_556
C27 C26 C27 20.9(4) . 10_556
C22 C27 C26 119.1(3) . 10_556
C22 C27 C26 131.73(17) . .
C26 C27 C26 33.2(3) . 10_556
C27 C27 C22 78.4(2) 10_556 .
C27 C27 C26 63.0(2) 10_556 10_556
C27 C27 C26 96.2(3) 10_556 .
C29 C28 C25 105.49(18) . .
C30 C28 C25 107.40(17) . .
C30 C28 C29 147.1(2) . .
C28 C29 C29 105.98(14) . 4_556
C30 C30 C28 106.91(12) 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr2 3.5016(3) 11_655
Zr1 Zr2 3.5016(3) .
Zr1 Zr3 3.4807(3) .
Zr1 Zr3 3.4806(3) 11_655
Zr1 O5 2.140(2) .
Zr1 O6 2.1104(19) .
Zr1 O6 2.1105(19) 11_655
Zr1 O7 2.191(3) .
Zr1 O11 2.1827(15) .
Zr1 O11 2.1828(15) 11_655
Zr1 O12 2.2185(16) 7
Zr1 O12 2.2185(16) 13
Zr2 Zr1 3.5016(3) 10_556
Zr2 Zr2 3.5225(5) 11_655
Zr2 Zr3 3.5108(3) .
Zr2 O6 2.1299(15) 10_556
Zr2 O6 2.1298(15) .
Zr2 O7 2.1327(11) .
Zr2 O7 2.1326(11) 10_556
Zr2 O8 2.1371(19) .
Zr2 O14 2.2722(15) .
Zr2 O14 2.2723(15) 10_556
Zr2 O16 2.172(4) .
Zr3 Zr1 3.4806(3) 10_556
Zr3 Zr3 3.4995(6) 11_655
Zr3 O5 2.1171(13) .
Zr3 O5 2.1171(13) 10_556
Zr3 O6 2.1509(15) 10_556
Zr3 O6 2.1510(15) .
Zr3 O10 2.2139(18) 6
Zr3 O10 2.2139(18) 13
Zr3 O13 2.214(2) .
Zr3 O18 2.147(4) .
O5 Zr3 2.1171(13) 11_655
O7 Zr2 2.1328(11) 11_655
O10 Zr3 2.2139(18) 13
O10 C2 1.291(4) .
O11 C1 1.316(4) .
O12 Zr1 2.2185(16) 13
O12 C2 1.236(4) .
O14 C1 1.212(3) .
O16 C21 1.382(5) .
C1 C3 1.479(4) .
O18 C21 1.407(5) .
C2 C6 1.480(4) .
C3 C7 1.379(4) .
C3 C10 1.347(4) .
N25 C20 1.382(3) 12_565
N25 C20 1.382(3) .
C4 C9 1.323(4) .
C4 C14 1.469(4) .
C4 C16 1.326(4) .
C5 C18 1.402(4) .
C5 C19 1.376(4) .
C6 C13 1.406(4) .
C6 C19 1.359(4) .
C7 C16 1.333(4) .
C8 C12 1.374(4) .
C8 C15 1.415(3) .
C9 C10 1.445(4) .
C11 C14 1.398(4) .
C11 C15 1.400(4) .
C12 C12 1.418(5) 12_565
C12 C20 1.420(4) .
C13 C17 1.365(4) .
C14 C20 1.410(4) .
C15 C18 1.505(4) .
C17 C18 1.354(4) .
C21 C22 1.494(2) .
C22 C23 1.397(2) .
C22 C23 1.397(2) 10_556
C22 C27 1.395(2) .
C22 C27 1.394(2) 10_556
C23 C23 0.934(8) 10_556
C23 C24 1.399(2) .
C23 C24 1.754(4) 10_556
C24 C23 1.754(4) 10_556
C24 C24 1.199(6) 10_556
C24 C25 1.399(2) .
C24 C26 1.956(3) 10_556
C25 C24 1.399(2) 10_556
C25 C26 1.396(2) .
C25 C26 1.396(2) 10_556
C25 C28 1.500(2) .
C26 C24 1.956(3) 10_556
C26 C26 0.859(7) 10_556
C26 C27 1.397(2) .
C26 C27 1.560(4) 10_556
C27 C26 1.560(4) 10_556
C27 C27 0.559(10) 10_556
C28 C29 1.416(4) .
C28 C30 1.402(2) .
C29 C29 1.422(5) 4_556
C30 C30 1.386(5) 4_556
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.932 -0.518 -0.113 16293.2 2493.6
