#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:05:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132920.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_4132920
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(C420 H216 N16 O128 Zr24)'
_chemical_formula_sum            'C105 H54 N4 O32 Zr6'
_chemical_formula_weight         2430.84
_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             2018-06-19
_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                   20.8534(9)
_cell_length_b                   32.2081(14)
_cell_length_c                   33.4473(16)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.8142
_cell_measurement_theta_min      3.6553
_cell_volume                     22464.8(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39867
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        51.869
_diffrn_reflns_theta_max         51.869
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.523
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.719
_exptl_crystal_description       block
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0484
_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)+(0.0859P)²+68.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5392
_reflns_number_total             6716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07411_si_003.cif
_cod_data_source_block           PCN-609-BDC-BPDC-AZDC
_cod_database_code               4132920
_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   0.884
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C27-C22 = C27-C26 = C26-C25 = C25-C24 = C24-C23 = C23-C22
 1.4 with sigma of 0.005
 C24-C26 = C22-C26 = C25-C27
 2.2 with sigma of 0.005
 C25-C23
 2.2 with sigma of 0.005
 C27-C23
 2.2 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C26) =
Uanis(C27) = Uanis(N3) = Uanis(N2)
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13)
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C2) = Uanis(C3)
Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
  C35(H35)
;
_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 0.0000 0.07681(2) 0.21834(2) 0.0192(2) Uani 1 2 d S T P
Zr2 Zr 0.08410(2) 0.0000 0.16592(2) 0.0153(2) Uani 1 2 d S T P
Zr3 Zr 0.08396(2) 0.0000 0.27000(2) 0.0204(2) Uani 1 2 d S T P
O1 O 0.06554(18) 0.11059(11) 0.26041(11) 0.0456(10) Uani 1 1 d . . .
O2 O 0.12069(18) 0.05837(12) 0.29414(10) 0.0440(10) Uani 1 1 d . . .
O3 O 0.43479(19) 0.38963(12) 0.32262(12) 0.0535(11) Uani 1 1 d . . .
O4 O 0.37855(16) 0.44129(11) 0.35907(10) 0.0378(9) Uani 1 1 d . . .
O5 O 0.1868(2) 0.0000 0.25199(17) 0.0489(15) Uani 1 2 d S T P
O6 O 0.1858(2) 0.0000 0.18361(16) 0.0437(14) Uani 1 2 d S T P
O7 O 0.0554(3) 0.0000 0.33373(14) 0.0466(14) Uani 1 2 d S T P
O8 O 0.0546(2) 0.0000 0.10274(12) 0.0255(11) Uani 1 2 d S T P
O9 O 0.0837(2) 0.03827(14) 0.21799(10) 0.0572(13) Uani 1 1 d . . .
O10 O 0.0000 0.03834(18) 0.16659(18) 0.0624(19) Uani 1 2 d S T P
O11 O 0.0000 0.03815(19) 0.27048(19) 0.0633(19) Uani 1 2 d S T P
N1 N 0.2589(5) 0.2866(3) 0.5000 0.092(3) Uani 1 2 d S T P
C1 C 0.1019(3) 0.0963(2) 0.28910(17) 0.0489(16) Uani 1 1 d . . .
C2 C 0.1239(4) 0.1259(2) 0.31932(19) 0.0866(11) Uani 1 1 d . . .
C3 C 0.1499(4) 0.1112(2) 0.35506(18) 0.0866(11) Uani 1 1 d . . .
H3 H 0.1552 0.0822 0.3591 0.104 Uiso 1 1 calc R . .
C4 C 0.1680(4) 0.1392(2) 0.3849(2) 0.0866(11) Uani 1 1 d . . .
H4 H 0.1834 0.1287 0.4097 0.104 Uiso 1 1 calc R . .
C5 C 0.1643(4) 0.1815(2) 0.37934(19) 0.0866(11) Uani 1 1 d . . .
C6 C 0.1392(4) 0.1960(2) 0.34283(19) 0.0866(11) Uani 1 1 d . . .
H6 H 0.1360 0.2251 0.3386 0.104 Uiso 1 1 calc R . .
C7 C 0.1190(4) 0.1691(2) 0.3127(2) 0.0866(11) Uani 1 1 d . . .
H7 H 0.1023 0.1796 0.2883 0.104 Uiso 1 1 calc R . .
C8 C 0.1881(4) 0.2099(2) 0.40972(18) 0.0954(12) Uani 1 1 d . . .
C9 C 0.1771(4) 0.2031(2) 0.44998(18) 0.0954(12) Uani 1 1 d . . .
H9 H 0.1528 0.1797 0.4584 0.114 Uiso 1 1 calc R . .
C10 C 0.2022(4) 0.2309(2) 0.47842(18) 0.0954(12) Uani 1 1 d . . .
C11 C 0.2379(4) 0.2655(2) 0.46685(19) 0.0954(12) Uani 1 1 d . . .
C12 C 0.2487(4) 0.2735(2) 0.42652(19) 0.0954(12) Uani 1 1 d . . .
C13 C 0.2222(4) 0.2449(2) 0.39914(19) 0.0954(12) Uani 1 1 d . . .
H13 H 0.2282 0.2502 0.3715 0.114 Uiso 1 1 calc R . .
C14 C 0.2905(4) 0.3066(2) 0.4104(2) 0.0844(10) Uani 1 1 d . . .
C15 C 0.2843(4) 0.3464(2) 0.4215(2) 0.0844(10) Uani 1 1 d . . .
H15 H 0.2571 0.3529 0.4434 0.101 Uiso 1 1 calc R . .
C16 C 0.3175(4) 0.3793(2) 0.4014(2) 0.0844(10) Uani 1 1 d . . .
H16 H 0.3110 0.4073 0.4093 0.101 Uiso 1 1 calc R . .
C17 C 0.3583(4) 0.3703(2) 0.3710(2) 0.0844(10) Uani 1 1 d . . .
C18 C 0.3697(4) 0.3285(2) 0.3612(2) 0.0844(10) Uani 1 1 d . . .
H18 H 0.4014 0.3217 0.3419 0.101 Uiso 1 1 calc R . .
C19 C 0.3345(4) 0.2971(2) 0.3797(2) 0.0844(10) Uani 1 1 d . . .
H19 H 0.3401 0.2691 0.3715 0.101 Uiso 1 1 calc R . .
C20 C 0.3934(3) 0.4025(2) 0.35006(18) 0.0525(17) Uani 1 1 d . . .
C21 C 0.2129(5) 0.0000 0.2174(5) 0.133(2) Uani 1 2 d S T P
C22 C 0.2837(3) 0.0000 0.2164(3) 0.133(2) Uani 1 2 d DS T P
C23 C 0.3206(3) 0.0000 0.2497(2) 0.133(2) Uani 1 2 d DS T P
H23 H 0.2980 0.0000 0.2744 0.159 Uiso 1 2 calc RS T P
C24 C 0.3859(3) 0.0000 0.2528(2) 0.133(2) Uani 1 2 d DS T P
H24 H 0.4085 0.0000 0.2774 0.159 Uiso 1 2 calc RS T P
C25 C 0.4140(3) 0.0000 0.2172(3) 0.133(2) Uani 1 2 d DS T P
C26 C 0.3804(3) 0.0000 0.1850(2) 0.133(2) Uani 1 2 d DS T P
H26 H 0.4030 0.0000 0.1604 0.159 Uiso 1 2 calc RS T P
C27 C 0.3186(3) 0.0000 0.1833(2) 0.133(2) Uani 1 2 d DS T P
H27 H 0.2979 0.0000 0.1580 0.159 Uiso 1 2 calc RS T P
C28 C 0.0000 0.0000 0.3493(4) 0.104(2) Uani 1 4 d S T P
C29 C 0.0000 0.0000 0.3950(4) 0.104(2) Uani 1 4 d S T P
C30 C 0.0554(5) 0.0000 0.4144(3) 0.104(2) Uani 1 2 d S T P
H30 H 0.0944 0.0000 0.3998 0.125 Uiso 1 2 calc RS T P
C31 C 0.0570(5) 0.0000 0.4574(3) 0.104(2) Uani 1 2 d S T P
H31 H 0.0969 0.0000 0.4711 0.125 Uiso 1 2 calc RS T P
C32 C 0.0000 0.0000 0.4787(4) 0.104(2) Uani 1 4 d S T P
C33 C 0.0000 0.0000 0.0860(3) 0.027(2) Uani 1 4 d S T P
C34 C 0.0000 0.0000 0.0405(3) 0.030(2) Uani 1 4 d S T P
C35 C 0.0568(4) 0.0000 0.0201(2) 0.053(2) Uani 1 2 d S T P
H35 H 0.0963 0.0000 0.0343 0.064 Uiso 1 2 calc RS T P
N2 N 0.5000 0.0000 0.2007(5) 0.133(2) Uani 1 4 d S T P
N3 N 0.5000 0.0000 0.2365(5) 0.133(2) Uani 1 4 d S 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 60.088(17) . 2
Zr3 Zr1 Zr2 59.724(14) 2 2
Zr3 Zr1 Zr2 89.908(15) . 2
Zr3 Zr1 Zr2 89.906(15) 2 .
Zr3 Zr1 Zr2 59.724(14) . .
Zr3 Zr1 Zr3 60.248(18) 2 .
O1 Zr1 Zr2 110.58(10) 11 2
O1 Zr1 Zr2 110.58(10) . .
O1 Zr1 Zr2 164.07(11) 11 .
O1 Zr1 Zr2 164.07(11) . 2
O1 Zr1 Zr3 74.19(10) . .
O1 Zr1 Zr3 109.82(10) 11 .
O1 Zr1 Zr3 109.82(10) . 2
O1 Zr1 Zr3 74.19(10) 11 2
O1 Zr1 O1 75.07(19) 11 .
O3 Zr1 Zr2 110.05(11) 7_455 .
O3 Zr1 Zr2 110.05(11) 13 2
O3 Zr1 Zr2 74.18(11) 13 .
O3 Zr1 Zr2 74.18(11) 7_455 2
O3 Zr1 Zr3 110.16(11) 7_455 2
O3 Zr1 Zr3 164.08(12) 7_455 .
O3 Zr1 Zr3 164.08(12) 13 2
O3 Zr1 Zr3 110.16(11) 13 .
O3 Zr1 O1 121.73(16) 7_455 .
O3 Zr1 O1 121.73(16) 13 11
O3 Zr1 O1 77.11(15) 7_455 11
O3 Zr1 O1 77.11(15) 13 .
O3 Zr1 O3 75.9(2) 7_455 13
O9 Zr1 Zr2 89.77(12) 11 .
O9 Zr1 Zr2 89.78(12) . 2
O9 Zr1 Zr2 34.92(10) . .
O9 Zr1 Zr2 34.92(10) 11 2
O9 Zr1 Zr3 90.05(12) 11 .
O9 Zr1 Zr3 90.05(12) . 2
O9 Zr1 Zr3 35.19(10) 11 2
O9 Zr1 Zr3 35.19(10) . .
O9 Zr1 O1 141.36(13) 11 .
O9 Zr1 O1 77.76(15) . .
O9 Zr1 O1 77.76(15) 11 11
O9 Zr1 O1 141.35(13) . 11
O9 Zr1 O3 141.33(14) 11 13
O9 Zr1 O3 77.22(16) . 13
O9 Zr1 O3 77.22(16) 11 7_455
O9 Zr1 O3 141.33(14) . 7_455
O9 Zr1 O9 109.2(3) 11 .
O9 Zr1 O11 70.60(14) 11 .
O9 Zr1 O11 70.59(14) . .
O10 Zr1 Zr2 35.10(9) . .
O10 Zr1 Zr2 35.10(9) . 2
O10 Zr1 Zr3 89.42(16) . .
O10 Zr1 Zr3 89.42(16) . 2
O10 Zr1 O1 142.41(10) . .
O10 Zr1 O1 142.41(10) . 11
O10 Zr1 O3 77.35(18) . 13
O10 Zr1 O3 77.35(18) . 7_455
O10 Zr1 O9 70.02(14) . 11
O10 Zr1 O9 70.02(14) . .
O10 Zr1 O11 108.9(3) . .
O11 Zr1 Zr2 89.83(17) . 2
O11 Zr1 Zr2 89.83(17) . .
O11 Zr1 Zr3 35.40(10) . .
O11 Zr1 Zr3 35.40(10) . 2
O11 Zr1 O1 76.78(18) . 11
O11 Zr1 O1 76.78(18) . .
O11 Zr1 O3 141.98(11) . 7_455
O11 Zr1 O3 141.98(11) . 13
Zr1 Zr2 Zr1 89.863(19) . 2
Zr1 Zr2 Zr2 59.957(9) . 2
Zr1 Zr2 Zr2 59.957(9) 2 2
Zr3 Zr2 Zr1 59.937(13) . .
Zr3 Zr2 Zr1 59.939(13) . 2
Zr3 Zr2 Zr2 89.955(12) . 2
O4 Zr2 Zr1 76.20(9) 13 .
O4 Zr2 Zr1 166.02(10) 8_545 .
O4 Zr2 Zr1 166.02(10) 13 2
O4 Zr2 Zr1 76.19(9) 8_545 2
O4 Zr2 Zr2 110.65(9) 8_545 2
O4 Zr2 Zr2 110.65(9) 13 2
O4 Zr2 Zr3 112.24(9) 13 .
O4 Zr2 Zr3 112.24(9) 8_545 .
O4 Zr2 O4 117.72(19) 8_545 13
O6 Zr2 Zr1 110.35(9) . 2
O6 Zr2 Zr1 110.35(9) . .
O6 Zr2 Zr2 164.41(14) . 2
O6 Zr2 Zr3 74.46(14) . .
O6 Zr2 O4 76.23(11) . 13
O6 Zr2 O4 76.23(11) . 8_545
O8 Zr2 Zr1 109.92(7) . 2
O8 Zr2 Zr1 109.92(7) . .
O8 Zr2 Zr2 73.77(11) . 2
O8 Zr2 Zr3 163.72(11) . .
O8 Zr2 O4 74.65(10) . 8_545
O8 Zr2 O4 74.65(10) . 13
O8 Zr2 O6 121.82(18) . .
O9 Zr2 Zr1 89.86(13) 12 .
O9 Zr2 Zr1 35.08(10) 12 2
O9 Zr2 Zr1 35.08(10) . .
O9 Zr2 Zr1 89.86(13) . 2
O9 Zr2 Zr2 89.79(11) . 2
O9 Zr2 Zr2 89.79(11) 12 2
O9 Zr2 Zr3 35.29(11) 12 .
O9 Zr2 Zr3 35.29(11) . .
O9 Zr2 O4 79.38(15) 12 8_545
O9 Zr2 O4 79.38(15) . 13
O9 Zr2 O4 143.56(13) . 8_545
O9 Zr2 O4 143.56(13) 12 13
O9 Zr2 O6 77.54(16) 12 .
O9 Zr2 O6 77.53(16) . .
O9 Zr2 O8 141.51(11) 12 .
O9 Zr2 O8 141.51(11) . .
O9 Zr2 O9 70.6(2) 12 .
O9 Zr2 O10 69.87(17) 12 2
O9 Zr2 O10 69.87(16) . .
O9 Zr2 O10 108.7(2) . 2
O9 Zr2 O10 108.7(2) 12 .
O10 Zr2 Zr1 34.79(13) . .
O10 Zr2 Zr1 89.54(16) 2 .
O10 Zr2 Zr1 34.80(13) 2 2
O10 Zr2 Zr1 89.54(16) . 2
O10 Zr2 Zr2 35.15(13) 2 2
O10 Zr2 Zr2 35.15(13) . 2
O10 Zr2 Zr3 89.36(16) . .
O10 Zr2 Zr3 89.36(16) 2 .
O10 Zr2 O4 78.44(18) 2 8_545
O10 Zr2 O4 78.44(18) . 13
O10 Zr2 O4 141.72(15) . 8_545
O10 Zr2 O4 141.72(15) 2 13
O10 Zr2 O6 141.69(12) 2 .
O10 Zr2 O6 141.69(12) . .
O10 Zr2 O8 77.38(18) 2 .
O10 Zr2 O8 77.39(18) . .
O10 Zr2 O10 70.3(3) 2 .
Zr1 Zr3 Zr1 90.324(19) . 2
Zr1 Zr3 Zr3 59.876(9) 2 2
Zr1 Zr3 Zr3 59.875(9) . 2
Zr2 Zr3 Zr1 60.339(12) . .
Zr2 Zr3 Zr1 60.338(12) . 2
Zr2 Zr3 Zr3 90.045(12) . 2
O2 Zr3 Zr1 165.74(11) . 2
O2 Zr3 Zr1 165.74(11) 12 .
O2 Zr3 Zr1 75.45(10) 12 2
O2 Zr3 Zr1 75.45(10) . .
O2 Zr3 Zr2 111.68(10) 12 .
O2 Zr3 Zr2 111.68(10) . .
O2 Zr3 Zr3 110.52(11) . 2
O2 Zr3 Zr3 110.52(11) 12 2
O2 Zr3 O2 118.7(2) . 12
O2 Zr3 O5 76.26(12) 12 .
O2 Zr3 O5 76.26(12) . .
O2 Zr3 O7 74.82(12) . .
O2 Zr3 O7 74.82(12) 12 .
O5 Zr3 Zr1 110.44(9) . 2
O5 Zr3 Zr1 110.45(9) . .
O5 Zr3 Zr2 74.27(14) . .
O5 Zr3 Zr3 164.32(14) . 2
O7 Zr3 Zr1 110.00(9) . .
O7 Zr3 Zr1 110.00(9) . 2
O7 Zr3 Zr2 164.45(14) . .
O7 Zr3 Zr3 74.40(14) . 2
O7 Zr3 O5 121.3(2) . .
O9 Zr3 Zr1 35.39(10) . .
O9 Zr3 Zr1 90.26(12) 12 .
O9 Zr3 Zr1 35.39(10) 12 2
O9 Zr3 Zr1 90.27(12) . 2
O9 Zr3 Zr2 35.32(11) 12 .
O9 Zr3 Zr2 35.32(11) . .
O9 Zr3 Zr3 89.86(11) 12 2
O9 Zr3 Zr3 89.87(11) . 2
O9 Zr3 O2 78.75(15) . .
O9 Zr3 O2 78.76(15) 12 12
O9 Zr3 O2 143.12(14) 12 .
O9 Zr3 O2 143.13(14) . 12
O9 Zr3 O5 77.39(16) 12 .
O9 Zr3 O5 77.39(16) . .
O9 Zr3 O7 141.75(11) 12 .
O9 Zr3 O7 141.74(11) . .
O9 Zr3 O9 70.6(2) . 12
O9 Zr3 O11 70.86(17) . .
O9 Zr3 O11 109.7(2) . 2
O9 Zr3 O11 70.86(17) 12 2
O9 Zr3 O11 109.7(2) 12 .
O11 Zr3 Zr1 35.47(14) 2 2
O11 Zr3 Zr1 90.02(17) . 2
O11 Zr3 Zr1 35.47(14) . .
O11 Zr3 Zr1 90.01(17) 2 .
O11 Zr3 Zr2 90.47(17) . .
O11 Zr3 Zr2 90.47(17) 2 .
O11 Zr3 Zr3 35.06(14) . 2
O11 Zr3 Zr3 35.06(14) 2 2
O11 Zr3 O2 141.12(16) 2 .
O11 Zr3 O2 77.87(19) . .
O11 Zr3 O2 141.12(16) . 12
O11 Zr3 O2 77.87(19) 2 12
O11 Zr3 O5 142.19(13) 2 .
O11 Zr3 O5 142.19(13) . .
O11 Zr3 O7 76.9(2) . .
O11 Zr3 O7 76.9(2) 2 .
O11 Zr3 O11 70.1(3) 2 .
C1 O1 Zr1 130.1(4) . .
C1 O2 Zr3 131.2(3) . .
C20 O3 Zr1 132.5(4) . 13
C20 O4 Zr2 129.8(3) . 13
C21 O5 Zr3 130.8(6) . .
C21 O6 Zr2 132.1(7) . .
C28 O7 Zr3 129.9(7) . .
C33 O8 Zr2 132.5(5) . .
Zr2 O9 Zr1 110.01(16) . .
Zr3 O9 Zr1 109.42(17) . .
Zr3 O9 Zr2 109.39(19) . .
Zr1 O10 Zr2 110.10(19) . 2
Zr1 O10 Zr2 110.10(19) . .
Zr2 O10 Zr2 109.7(3) 2 .
Zr3 O11 Zr1 109.12(19) 2 .
Zr3 O11 Zr1 109.12(19) . .
Zr3 O11 Zr3 109.9(3) . 2
C11 N1 C11 107.9(7) 10_556 .
O1 C1 C2 117.4(6) . .
O2 C1 O1 127.1(5) . .
O2 C1 C2 115.5(6) . .
C3 C2 C1 119.5(7) . .
C3 C2 C7 119.8(6) . .
C7 C2 C1 120.7(6) . .
C2 C3 C4 119.9(7) . .
C5 C4 C3 121.8(7) . .
C4 C5 C6 117.7(6) . .
C4 C5 C8 120.6(7) . .
C6 C5 C8 121.6(7) . .
C7 C6 C5 122.2(7) . .
C6 C7 C2 118.5(7) . .
C9 C8 C5 121.6(6) . .
C13 C8 C5 120.7(6) . .
C13 C8 C9 117.7(6) . .
C8 C9 C10 119.7(6) . .
C9 C10 C10 132.5(3) . 10_556
C11 C10 C9 121.3(6) . .
C11 C10 C10 106.1(4) . 10_556
N1 C11 C10 109.9(6) . .
N1 C11 C12 129.8(6) . .
C12 C11 C10 120.2(6) . .
C11 C12 C13 116.4(5) . .
C11 C12 C14 125.6(6) . .
C13 C12 C14 117.7(6) . .
C8 C13 C12 124.6(6) . .
C15 C14 C12 122.1(7) . .
C15 C14 C19 118.2(6) . .
C19 C14 C12 119.5(6) . .
C14 C15 C16 122.0(7) . .
C17 C16 C15 119.8(7) . .
C16 C17 C18 119.0(6) . .
C16 C17 C20 121.7(7) . .
C18 C17 C20 119.2(7) . .
C19 C18 C17 120.1(7) . .
C18 C19 C14 120.5(7) . .
O3 C20 C17 116.0(6) . .
O4 C20 O3 127.3(5) . .
O4 C20 C17 116.6(6) . .
O5 C21 C22 116.5(11) . .
O6 C21 O5 128.3(10) . .
O6 C21 C22 115.2(12) . .
C23 C22 C21 123.2(9) . .
C27 C22 C21 124.7(9) . .
C27 C22 C23 112.0(4) . .
C22 C23 C24 128.9(5) . .
C25 C24 C23 112.0(4) . .
C24 C25 N2 133.4(7) . .
C24 C25 N3 96.5(7) . .
C26 C25 C24 120.6(4) . .
C26 C25 N2 106.0(7) . .
C26 C25 N3 142.9(7) . .
N2 C25 N3 36.9(6) . .
C25 C26 C27 125.7(4) . .
C26 C27 C22 120.8(4) . .
O7 C28 O7 131.3(13) 2 .
O7 C28 C29 114.3(6) 2 .
O7 C28 C29 114.3(6) . .
C30 C29 C28 119.3(7) . .
C30 C29 C28 119.3(7) 2 .
C30 C29 C30 121.3(14) 2 .
C29 C30 C31 120.7(11) . .
C32 C31 C30 119.5(10) . .
C31 C32 C31 118.2(13) 2 .
C31 C32 C32 120.9(6) . 9_556
C31 C32 C32 120.9(6) 2 9_556
O8 C33 O8 127.6(8) . 2
O8 C33 C34 116.2(4) 2 .
O8 C33 C34 116.2(4) . .
C35 C34 C33 120.0(5) . .
C35 C34 C33 120.0(5) 2 .
C35 C34 C35 120.0(9) . 2
C35 C35 C34 120.0(5) 10 .
C25 N2 C25 145.8(11) 2_655 .
N3 N2 C25 72.9(6) . 2_655
N3 N2 C25 72.9(6) . .
C25 N3 C25 140.4(11) . 2_655
N2 N3 C25 70.2(6) . .
N2 N3 C25 70.2(6) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr2 3.5028(6) 2
Zr1 Zr2 3.5028(6) .
Zr1 Zr3 3.4886(6) 2
Zr1 Zr3 3.4887(6) .
Zr1 O1 2.243(4) .
Zr1 O1 2.243(4) 11
Zr1 O3 2.212(4) 13
Zr1 O3 2.212(4) 7_455
Zr1 O9 2.142(4) 11
Zr1 O9 2.142(4) .
Zr1 O10 2.128(5) .
Zr1 O11 2.143(5) .
Zr2 Zr1 3.5028(6) 2
Zr2 Zr2 3.5074(10) 2
Zr2 Zr3 3.4812(8) .
Zr2 O4 2.209(3) 13
Zr2 O4 2.209(3) 8_545
Zr2 O6 2.202(4) .
Zr2 O8 2.201(4) .
Zr2 O9 2.134(4) .
Zr2 O9 2.134(4) 12
Zr2 O10 2.145(3) .
Zr2 O10 2.145(3) 2
Zr3 Zr1 3.4888(6) 2
Zr3 Zr3 3.5018(10) 2
Zr3 O2 2.185(4) .
Zr3 O2 2.185(4) 12
Zr3 O5 2.228(5) .
Zr3 O7 2.213(5) .
Zr3 O9 2.132(4) .
Zr3 O9 2.132(4) 12
Zr3 O11 2.139(4) 2
Zr3 O11 2.139(4) .
O1 C1 1.306(7) .
O2 C1 1.295(7) .
O3 Zr1 2.212(4) 13
O3 C20 1.326(7) .
O4 Zr2 2.209(3) 13
O4 C20 1.322(7) .
O5 C21 1.278(15) .
O6 C21 1.264(14) .
O7 C28 1.268(7) .
O8 C33 1.269(6) .
O10 Zr2 2.145(3) 2
O11 Zr3 2.139(4) 2
N1 C11 1.371(7) 10_556
N1 C11 1.371(7) .
C1 C2 1.463(8) .
C2 C3 1.396(9) .
C2 C7 1.412(9) .
C3 C4 1.397(8) .
C4 C5 1.379(9) .
C5 C6 1.408(9) .
C5 C8 1.454(8) .
C6 C7 1.395(8) .
C8 C9 1.384(8) .
C8 C13 1.378(8) .
C9 C10 1.407(8) .
C10 C10 1.443(12) 10_556
C10 C11 1.394(8) .
C11 C12 1.391(9) .
C12 C13 1.411(8) .
C12 C14 1.481(8) .
C14 C15 1.338(9) .
C14 C19 1.411(9) .
C15 C16 1.435(8) .
C16 C17 1.357(9) .
C17 C18 1.404(9) .
C17 C20 1.449(8) .
C18 C19 1.394(8) .
C21 C22 1.478(13) .
C22 C23 1.356(5) .
C22 C27 1.324(4) .
C23 C24 1.365(5) .
C24 C25 1.326(4) .
C25 C26 1.285(4) .
C25 N2 1.876(8) .
C25 N3 1.905(8) .
C26 C27 1.289(4) .
C28 O7 1.268(7) 2
C28 C29 1.528(19) .
C29 C30 1.325(12) 2
C29 C30 1.325(12) .
C30 C31 1.437(13) .
C31 C32 1.386(12) .
C32 C31 1.386(12) 2
C32 C32 1.43(3) 9_556
C33 O8 1.269(6) 2
C33 C34 1.519(13) .
C34 C35 1.368(9) .
C34 C35 1.368(9) 2
C35 C35 1.345(14) 10
N2 C25 1.876(8) 2_655
N2 N3 1.20(2) .
N3 C25 1.905(8) 2_655
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 -0.176 -0.973 -0.870 15578.1 3387.8
