#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:05:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132918.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_4132918
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         '0.13(C424 H216 N8 O128 Zr24)'
_chemical_formula_sum            'C53 H27 N O16 Zr3'
_chemical_formula_weight         1207.41
_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     dual
_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            8
_cell_length_a                   23.1736(6)
_cell_length_b                   31.6350(9)
_cell_length_c                   32.1726(9)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.37
_cell_measurement_theta_min      2.35
_cell_volume                     23585.6(11)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.02
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0683
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65988
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        62.662
_diffrn_reflns_theta_max         62.662
_diffrn_reflns_theta_min         2.350
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6317
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.680
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.865
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         9944
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1132P)²+130.0655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7515
_reflns_number_total             9944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07411_si_003.cif
_cod_data_source_block           PCN-609-BPDC-TPDC
_cod_database_code               4132918
_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   0.795
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C8_$1-C8
 2.2 with sigma of 0.005
 C30-C29
 2.2 with sigma of 0.005
 C34-C33
 1.4 with sigma of 0.005
 C34-C35
 2.2 with sigma of 0.005
 C35-C33 \\sim C34-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) = Uanis(C1) = Uanis(C2) = Uanis(C6) = Uanis(C8) = Uanis(C4)
Uanis(C3) = Uanis(C11) = Uanis(C31) = Uanis(C30) = Uanis(C24) = Uanis(C29) =
Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35)
4. Others
 Fixed Sof: C34(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), N1(H1), C10(H10), C12(H12), C13(H13), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31)
;
_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
Zr01 Zr 0.42465(2) 0.5000 0.73980(2) 0.02121(19) Uani 1 2 d S T P
Zr02 Zr 0.57624(2) 0.5000 0.84831(2) 0.02142(19) Uani 1 2 d S T P
Zr03 Zr 0.5000 0.57831(2) 0.79302(2) 0.02410(19) Uani 1 2 d S T P
O1 O 0.6673(2) 0.5000 0.83004(19) 0.0461(15) Uani 1 2 d S T P
O2 O 0.6676(2) 0.5000 0.75945(18) 0.0468(15) Uani 1 2 d S T P
O3 O 0.4527(2) 0.5000 0.67312(18) 0.0520(11) Uani 1 2 d S T P
O4 O 0.39021(16) 0.44135(13) 0.71534(12) 0.0407(10) Uani 1 1 d . . .
O5 O 0.10938(15) 0.06383(12) 0.63086(12) 0.0397(9) Uani 1 1 d . . .
O6 O 0.5000 0.53929(18) 0.7392(2) 0.0508(18) Uani 1 2 d S T P
O7 O 0.05866(18) 0.11291(11) 0.66566(12) 0.0410(10) Uani 1 1 d . . .
O8 O 0.4266(2) 0.53851(17) 0.79406(12) 0.0689(17) Uani 1 1 d . . .
O9 O 0.43932(19) 0.38734(13) 0.74850(14) 0.0489(11) Uani 1 1 d . . .
O10 O 0.5000 0.53803(18) 0.8490(2) 0.063(2) Uani 1 2 d S T P
C1 C 0.5000 0.5000 0.6559(4) 0.0520(11) Uani 1 4 d S T P
C2 C 0.5000 0.5000 0.6106(4) 0.0520(11) Uani 1 4 d S T P
C3 C 0.6916(5) 0.5000 0.7955(5) 0.159(3) Uani 1 2 d S T P
C4 C 0.5000 0.5000 0.5231(4) 0.0520(11) Uani 1 4 d S T P
C5 C 0.0982(3) 0.10136(19) 0.64077(19) 0.0414(14) Uani 1 1 d . . .
C6 C 0.4517(4) 0.5000 0.5881(3) 0.0520(11) Uani 1 2 d S T P
H6 H 0.4156 0.5000 0.6021 0.062 Uiso 1 2 calc RS T P
C7 C 0.4056(3) 0.4017(2) 0.7200(2) 0.0524(17) Uani 1 1 d . . .
C8 C 0.45229(11) 0.5000 0.5462(3) 0.0520(11) Uani 1 2 d DS T P
H8 H 0.4162 0.5000 0.5321 0.062 Uiso 1 2 calc RS T P
N1 N 0.2323(4) 0.2222(3) 0.5000 0.068(2) Uani 1 2 d S TU P
H1 H 0.2075 0.2011 0.5000 0.081 Uiso 1 2 calc RS T P
C9 C 0.1353(3) 0.1351(2) 0.6231(2) 0.0560(18) Uani 1 1 d . . .
C10 C 0.3608(3) 0.3890(2) 0.6507(2) 0.067(2) Uani 1 1 d . . .
H10 H 0.3605 0.4187 0.6460 0.080 Uiso 1 1 calc R . .
C11 C 0.7546(5) 0.5000 0.7952(5) 0.159(3) Uani 1 2 d S T P
C12 C 0.3406(4) 0.3622(2) 0.6204(2) 0.070(2) Uani 1 1 d . . .
H12 H 0.3288 0.3734 0.5943 0.085 Uiso 1 1 calc R . .
C13 C 0.1730(3) 0.1282(2) 0.5926(2) 0.073(2) Uani 1 1 d . . .
H13 H 0.1763 0.1004 0.5815 0.087 Uiso 1 1 calc R . .
C14 C 0.3374(4) 0.3197(2) 0.6271(2) 0.077(3) Uani 1 1 d . . .
C15 C 0.2936(4) 0.2743(3) 0.5229(2) 0.087(3) Uani 1 1 d . . .
C16 C 0.3819(3) 0.3730(2) 0.6883(2) 0.061(2) Uani 1 1 d . . .
C17 C 0.1296(4) 0.1763(2) 0.6371(3) 0.081(3) Uani 1 1 d . . .
H17 H 0.1007 0.1828 0.6570 0.097 Uiso 1 1 calc R . .
C18 C 0.2549(4) 0.2414(3) 0.5357(2) 0.090(3) Uani 1 1 d . . .
C19 C 0.3810(4) 0.3289(3) 0.6950(3) 0.080(3) Uani 1 1 d . . .
H19 H 0.3954 0.3174 0.7203 0.096 Uiso 1 1 calc R . .
C20 C 0.2073(4) 0.1594(3) 0.5764(3) 0.092(3) Uani 1 1 d . . .
H20 H 0.2333 0.1531 0.5545 0.111 Uiso 1 1 calc R . .
C21 C 0.2722(4) 0.2599(2) 0.6052(2) 0.090(3) Uani 1 1 d . . .
H21 H 0.2656 0.2548 0.6339 0.108 Uiso 1 1 calc R . .
C22 C 0.3584(4) 0.3021(3) 0.6639(2) 0.083(3) Uani 1 1 d . . .
H22 H 0.3576 0.2723 0.6679 0.100 Uiso 1 1 calc R . .
C23 C 0.2436(4) 0.2349(3) 0.5771(2) 0.086(3) Uani 1 1 d . . .
C24 C 0.7870(5) 0.5000 0.7596(5) 0.159(3) Uani 1 2 d S T P
H24 H 0.7675 0.5000 0.7336 0.191 Uiso 1 2 calc RS T P
C25 C 0.2040(4) 0.1998(2) 0.5917(2) 0.078(3) Uani 1 1 d . . .
C26 C 0.1650(4) 0.2080(2) 0.6227(2) 0.083(3) Uani 1 1 d . . .
H26 H 0.1624 0.2356 0.6343 0.099 Uiso 1 1 calc R . .
C27 C 0.3108(4) 0.2925(2) 0.5942(2) 0.084(3) Uani 1 1 d . . .
C28 C 0.3191(4) 0.2997(3) 0.5525(2) 0.089(3) Uani 1 1 d . . .
H28 H 0.3430 0.3225 0.5439 0.107 Uiso 1 1 calc R . .
C29 C 0.8469(5) 0.5000 0.7596(3) 0.159(3) Uani 1 2 d DS T P
H29 H 0.8675 0.5000 0.7341 0.191 Uiso 1 2 calc RS T P
C30 C 0.8466(5) 0.5000 0.8281(3) 0.159(3) Uani 1 2 d DS T P
H30 H 0.8669 0.5000 0.8537 0.191 Uiso 1 2 calc RS T P
C31 C 0.7840(5) 0.5000 0.8302(5) 0.159(3) Uani 1 2 d S T P
H31 H 0.7647 0.5000 0.8563 0.191 Uiso 1 2 calc RS T P
C32 C 0.8759(5) 0.5000 0.7961(5) 0.159(3) Uani 1 2 d S T P
C33 C 0.9418(5) 0.5000 0.7947(4) 0.159(3) Uani 1 2 d DS T P
O11 O 0.5776(2) 0.5000 0.91470(14) 0.0361(13) Uani 1 2 d S T P
C34 C 0.9683(11) 0.4692(10) 0.7700(7) 0.159(3) Uani 0.25 1 d D . .
C35 C 0.9712(5) 0.5000 0.8312(4) 0.159(3) 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
Zr02 Zr01 Zr01 90.339(12) 2_665 2_665
Zr03 Zr01 Zr01 59.894(9) 2_665 2_665
Zr03 Zr01 Zr01 59.893(9) . 2_665
Zr03 Zr01 Zr02 60.736(14) 2_665 2_665
Zr03 Zr01 Zr02 60.736(14) . 2_665
Zr03 Zr01 Zr03 90.75(2) . 2_665
O2 Zr01 Zr01 163.53(15) 2_665 2_665
O2 Zr01 Zr02 73.19(15) 2_665 2_665
O2 Zr01 Zr03 109.97(10) 2_665 2_665
O2 Zr01 Zr03 109.97(10) 2_665 .
O2 Zr01 O3 123.3(2) 2_665 .
O3 Zr01 Zr01 73.17(14) . 2_665
O3 Zr01 Zr02 163.51(14) . 2_665
O3 Zr01 Zr03 109.00(9) . .
O3 Zr01 Zr03 109.00(9) . 2_665
O4 Zr01 Zr01 111.60(11) . 2_665
O4 Zr01 Zr01 111.60(11) 11_565 2_665
O4 Zr01 Zr02 111.16(10) . 2_665
O4 Zr01 Zr02 111.16(10) 11_565 2_665
O4 Zr01 Zr03 166.51(11) . .
O4 Zr01 Zr03 75.77(11) . 2_665
O4 Zr01 Zr03 166.51(11) 11_565 2_665
O4 Zr01 Zr03 75.77(11) 11_565 .
O4 Zr01 O2 75.52(13) 11_565 2_665
O4 Zr01 O2 75.52(13) . 2_665
O4 Zr01 O3 76.06(12) 11_565 .
O4 Zr01 O3 76.06(12) . .
O4 Zr01 O4 117.7(2) 11_565 .
O6 Zr01 Zr01 35.45(12) . 2_665
O6 Zr01 Zr01 35.45(12) 2_665 2_665
O6 Zr01 Zr02 90.76(18) . 2_665
O6 Zr01 Zr02 90.76(18) 2_665 2_665
O6 Zr01 Zr03 35.20(14) . .
O6 Zr01 Zr03 90.47(16) 2_665 .
O6 Zr01 Zr03 90.47(16) . 2_665
O6 Zr01 Zr03 35.20(15) 2_665 2_665
O6 Zr01 O2 141.59(12) . 2_665
O6 Zr01 O2 141.59(12) 2_665 2_665
O6 Zr01 O3 75.9(2) 2_665 .
O6 Zr01 O3 75.9(2) . .
O6 Zr01 O4 142.48(16) 2_665 11_565
O6 Zr01 O4 142.49(16) . .
O6 Zr01 O4 78.49(19) . 11_565
O6 Zr01 O4 78.49(19) 2_665 .
O6 Zr01 O6 70.9(2) 2_665 .
O8 Zr01 Zr01 88.81(15) . 2_665
O8 Zr01 Zr01 88.81(15) 11_565 2_665
O8 Zr01 Zr02 34.94(13) 11_565 2_665
O8 Zr01 Zr02 34.94(13) . 2_665
O8 Zr01 Zr03 34.83(11) . .
O8 Zr01 Zr03 89.63(16) 11_565 .
O8 Zr01 Zr03 89.63(16) . 2_665
O8 Zr01 Zr03 34.83(11) 11_565 2_665
O8 Zr01 O2 77.73(18) 11_565 2_665
O8 Zr01 O2 77.73(18) . 2_665
O8 Zr01 O3 141.15(12) 11_565 .
O8 Zr01 O3 141.15(13) . .
O8 Zr01 O4 142.66(15) . .
O8 Zr01 O4 79.38(18) . 11_565
O8 Zr01 O4 79.38(18) 11_565 .
O8 Zr01 O4 142.66(15) 11_565 11_565
O8 Zr01 O6 108.8(3) . 2_665
O8 Zr01 O6 70.01(19) . .
O8 Zr01 O6 70.02(19) 11_565 2_665
O8 Zr01 O6 108.8(3) 11_565 .
O8 Zr01 O8 69.8(3) . 11_565
Zr01 Zr02 Zr02 89.661(12) 2_665 2_665
Zr01 Zr02 Zr03 59.494(14) 2_665 .
Zr01 Zr02 Zr03 59.495(14) 2_665 2_665
Zr03 Zr02 Zr02 59.917(9) 2_665 2_665
Zr03 Zr02 Zr02 59.917(9) . 2_665
Zr03 Zr02 Zr03 89.32(2) . 2_665
O1 Zr02 Zr01 74.78(15) . 2_665
O1 Zr02 Zr02 164.44(15) . 2_665
O1 Zr02 Zr03 110.34(10) . 2_665
O1 Zr02 Zr03 110.34(10) . .
O1 Zr02 O5 75.66(12) . 8_556
O1 Zr02 O5 75.66(12) . 14_556
O5 Zr02 Zr01 107.35(10) 8_556 2_665
O5 Zr02 Zr01 107.35(10) 14_556 2_665
O5 Zr02 Zr02 109.85(10) 8_556 2_665
O5 Zr02 Zr02 109.85(10) 14_556 2_665
O5 Zr02 Zr03 161.30(10) 14_556 2_665
O5 Zr02 Zr03 72.07(10) 8_556 2_665
O5 Zr02 Zr03 72.07(10) 14_556 .
O5 Zr02 Zr03 161.29(10) 8_556 .
O5 Zr02 O5 126.4(2) 14_556 8_556
O8 Zr02 Zr01 34.93(13) 12_655 2_665
O8 Zr02 Zr01 34.93(13) 2_665 2_665
O8 Zr02 Zr02 88.26(15) 2_665 2_665
O8 Zr02 Zr02 88.26(15) 12_655 2_665
O8 Zr02 Zr03 33.80(12) 2_665 2_665
O8 Zr02 Zr03 88.46(16) 2_665 .
O8 Zr02 Zr03 88.47(16) 12_655 2_665
O8 Zr02 Zr03 33.80(12) 12_655 .
O8 Zr02 O1 79.02(19) 2_665 .
O8 Zr02 O1 79.02(19) 12_655 .
O8 Zr02 O5 75.07(18) 12_655 14_556
O8 Zr02 O5 139.80(15) 12_655 8_556
O8 Zr02 O5 75.07(18) 2_665 8_556
O8 Zr02 O5 139.80(15) 2_665 14_556
O8 Zr02 O8 69.8(3) 2_665 12_655
O8 Zr02 O10 70.2(2) 12_655 .
O8 Zr02 O10 107.7(3) 12_655 2_665
O8 Zr02 O10 107.7(3) 2_665 .
O8 Zr02 O10 70.2(2) 2_665 2_665
O8 Zr02 O11 145.08(13) 12_655 .
O8 Zr02 O11 145.08(13) 2_665 .
O10 Zr02 Zr01 90.3(2) . 2_665
O10 Zr02 Zr01 90.3(2) 2_665 2_665
O10 Zr02 Zr02 34.26(13) 2_665 2_665
O10 Zr02 Zr02 34.26(13) . 2_665
O10 Zr02 Zr03 89.21(17) . 2_665
O10 Zr02 Zr03 36.39(18) . .
O10 Zr02 Zr03 89.21(17) 2_665 .
O10 Zr02 Zr03 36.39(18) 2_665 2_665
O10 Zr02 O1 143.02(14) . .
O10 Zr02 O1 143.02(14) 2_665 .
O10 Zr02 O5 141.28(17) 2_665 14_556
O10 Zr02 O5 77.02(18) . 14_556
O10 Zr02 O5 77.02(18) 2_665 8_556
O10 Zr02 O5 141.28(17) . 8_556
O10 Zr02 O10 68.5(3) 2_665 .
O11 Zr02 Zr01 179.50(16) . 2_665
O11 Zr02 Zr02 90.84(16) . 2_665
O11 Zr02 Zr03 120.79(9) . 2_665
O11 Zr02 Zr03 120.79(9) . .
O11 Zr02 O1 104.7(2) . .
O11 Zr02 O5 72.47(12) . 8_556
O11 Zr02 O5 72.47(12) . 14_556
O11 Zr02 O10 90.1(3) . .
O11 Zr02 O10 90.1(3) . 2_665
Zr01 Zr03 Zr01 60.213(18) 2_665 .
Zr01 Zr03 Zr02 59.771(15) 2_665 .
Zr01 Zr03 Zr02 89.966(16) . .
Zr01 Zr03 Zr02 59.771(15) . 2_665
Zr01 Zr03 Zr02 89.967(16) 2_665 2_665
Zr02 Zr03 Zr02 60.167(18) . 2_665
O6 Zr03 Zr01 35.54(10) . 2_665
O6 Zr03 Zr01 35.54(10) . .
O6 Zr03 Zr02 90.15(17) . 2_665
O6 Zr03 Zr02 90.15(17) . .
O6 Zr03 O7 141.54(11) . 7_556
O6 Zr03 O7 141.54(11) . 14_556
O6 Zr03 O9 76.44(18) . 11_565
O6 Zr03 O9 76.44(18) . 2_665
O6 Zr03 O10 109.2(3) . .
O7 Zr03 Zr01 110.02(11) 14_556 2_665
O7 Zr03 Zr01 164.55(10) 14_556 .
O7 Zr03 Zr01 110.02(11) 7_556 .
O7 Zr03 Zr01 164.55(10) 7_556 2_665
O7 Zr03 Zr02 74.59(10) 14_556 .
O7 Zr03 Zr02 110.82(10) 14_556 2_665
O7 Zr03 Zr02 74.59(10) 7_556 2_665
O7 Zr03 Zr02 110.82(10) 7_556 .
O7 Zr03 O7 76.6(2) 14_556 7_556
O7 Zr03 O9 76.18(16) 14_556 2_665
O7 Zr03 O9 121.64(16) 14_556 11_565
O7 Zr03 O9 76.18(16) 7_556 11_565
O7 Zr03 O9 121.64(16) 7_556 2_665
O7 Zr03 O10 78.10(18) 14_556 .
O7 Zr03 O10 78.10(18) 7_556 .
O8 Zr03 Zr01 89.29(16) . 2_665
O8 Zr03 Zr01 89.30(16) 12_655 .
O8 Zr03 Zr01 35.05(12) . .
O8 Zr03 Zr01 35.05(12) 12_655 2_665
O8 Zr03 Zr02 34.01(13) 12_655 .
O8 Zr03 Zr02 88.68(16) . .
O8 Zr03 Zr02 34.01(12) . 2_665
O8 Zr03 Zr02 88.68(16) 12_655 2_665
O8 Zr03 O6 70.58(16) . .
O8 Zr03 O6 70.58(16) 12_655 .
O8 Zr03 O7 141.73(15) 12_655 7_556
O8 Zr03 O7 77.83(19) . 7_556
O8 Zr03 O7 77.83(19) 12_655 14_556
O8 Zr03 O7 141.73(15) . 14_556
O8 Zr03 O8 107.0(4) . 12_655
O8 Zr03 O9 142.02(15) . 2_665
O8 Zr03 O9 78.34(19) . 11_565
O8 Zr03 O9 78.33(19) 12_655 2_665
O8 Zr03 O9 142.02(15) 12_655 11_565
O8 Zr03 O10 69.11(16) . .
O8 Zr03 O10 69.11(16) 12_655 .
O9 Zr03 Zr01 109.82(11) 11_565 2_665
O9 Zr03 Zr01 73.80(12) 11_565 .
O9 Zr03 Zr01 109.82(11) 2_665 .
O9 Zr03 Zr01 73.80(12) 2_665 2_665
O9 Zr03 Zr02 110.03(12) 2_665 .
O9 Zr03 Zr02 110.03(12) 11_565 2_665
O9 Zr03 Zr02 163.76(12) 2_665 2_665
O9 Zr03 Zr02 163.76(12) 11_565 .
O9 Zr03 O9 76.1(2) 11_565 2_665
O10 Zr03 Zr01 89.43(16) . 2_665
O10 Zr03 Zr01 89.43(16) . .
O10 Zr03 Zr02 35.11(9) . .
O10 Zr03 Zr02 35.11(9) . 2_665
O10 Zr03 O9 141.93(11) . 11_565
O10 Zr03 O9 141.93(11) . 2_665
C3 O1 Zr02 132.4(7) . .
C3 O2 Zr01 132.1(7) . 2_665
C1 O3 Zr01 133.6(7) . .
C7 O4 Zr01 132.5(4) . .
C5 O5 Zr02 134.3(3) . 14_446
Zr01 O6 Zr01 109.1(2) 2_665 .
Zr03 O6 Zr01 109.3(2) . 2_665
Zr03 O6 Zr01 109.3(2) . .
C5 O7 Zr03 133.2(4) . 14_446
Zr01 O8 Zr02 110.1(2) . 2_665
Zr03 O8 Zr01 110.1(2) . .
Zr03 O8 Zr02 112.2(2) . 2_665
C7 O9 Zr03 130.7(4) . 2_665
Zr02 O10 Zr02 111.5(3) . 2_665
Zr02 O10 Zr03 108.5(2) . .
Zr02 O10 Zr03 108.5(2) 2_665 .
O3 C1 O3 126.4(12) . 2_665
O3 C1 C2 116.8(6) . .
O3 C1 C2 116.8(6) 2_665 .
C6 C2 C1 122.9(6) . .
C6 C2 C1 122.9(6) 2_665 .
C6 C2 C6 114.2(12) . 2_665
O1 C3 O2 127.6(10) . .
O1 C3 C11 117.2(13) . .
O2 C3 C11 115.3(13) . .
C8 C4 C4 123.9(5) . 9_666
C8 C4 C4 123.9(5) 2_665 9_666
C8 C4 C8 112.2(11) 2_665 .
O5 C5 O7 125.5(5) . .
O5 C5 C9 117.5(5) . .
O7 C5 C9 116.9(6) . .
C2 C6 H6 118.8 . .
C2 C6 C8 122.3(8) . .
C8 C6 H6 118.8 . .
O4 C7 C16 114.1(6) . .
O9 C7 O4 125.7(6) . .
O9 C7 C16 120.2(7) . .
C4 C8 C6 124.5(7) . .
C4 C8 H8 117.8 . .
C6 C8 H8 117.8 . .
C18 N1 H1 124.9 10_556 .
C18 N1 H1 124.9 . .
C18 N1 C18 110.1(7) 10_556 .
C13 C9 C5 123.0(6) . .
C13 C9 C17 117.1(6) . .
C17 C9 C5 119.8(6) . .
C12 C10 H10 119.7 . .
C12 C10 C16 120.6(7) . .
C16 C10 H10 119.7 . .
C24 C11 C3 123.6(14) . .
C31 C11 C3 120.8(14) . .
C31 C11 C24 115.6(12) . .
C10 C12 H12 119.5 . .
C14 C12 C10 121.0(7) . .
C14 C12 H12 119.5 . .
C9 C13 H13 118.6 . .
C9 C13 C20 122.8(8) . .
C20 C13 H13 118.6 . .
C12 C14 C22 120.5(7) . .
C12 C14 C27 118.5(7) . .
C22 C14 C27 120.9(7) . .
C18 C15 C15 106.7(4) . 10_556
C28 C15 C15 133.7(4) . 10_556
C28 C15 C18 119.5(6) . .
C10 C16 C7 120.5(7) . .
C10 C16 C19 119.0(6) . .
C19 C16 C7 120.5(7) . .
C9 C17 H17 119.3 . .
C26 C17 C9 121.4(8) . .
C26 C17 H17 119.3 . .
N1 C18 C15 108.2(6) . .
C23 C18 N1 131.2(6) . .
C23 C18 C15 120.4(6) . .
C16 C19 H19 120.4 . .
C22 C19 C16 119.3(7) . .
C22 C19 H19 120.4 . .
C13 C20 H20 119.9 . .
C13 C20 C25 120.2(8) . .
C25 C20 H20 119.9 . .
C23 C21 H21 117.9 . .
C23 C21 C27 124.2(7) . .
C27 C21 H21 117.9 . .
C14 C22 C19 119.4(8) . .
C14 C22 H22 120.3 . .
C19 C22 H22 120.3 . .
C18 C23 C25 121.7(6) . .
C21 C23 C18 117.5(6) . .
C21 C23 C25 120.7(6) . .
C11 C24 H24 118.4 . .
C11 C24 C29 123.2(14) . .
C29 C24 H24 118.4 . .
C20 C25 C23 122.6(8) . .
C20 C25 C26 118.4(6) . .
C26 C25 C23 119.0(7) . .
C17 C26 H26 120.1 . .
C25 C26 C17 119.8(7) . .
C25 C26 H26 120.1 . .
C21 C27 C14 120.3(6) . .
C28 C27 C14 122.6(6) . .
C28 C27 C21 117.0(6) . .
C15 C28 H28 119.4 . .
C27 C28 C15 121.2(6) . .
C27 C28 H28 119.4 . .
C24 C29 H29 120.1 . .
C32 C29 C24 119.7(12) . .
C32 C29 H29 120.1 . .
C31 C30 H30 116.9 . .
C32 C30 H30 116.9 . .
C32 C30 C31 126.2(12) . .
C11 C31 C30 118.4(13) . .
C11 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
C29 C32 C33 117.9(13) . .
C30 C32 C29 116.9(11) . .
C30 C32 C33 125.2(14) . .
C34 C33 C32 117.2(14) . .
C34 C33 C32 117.2(14) 11_565 .
C34 C33 C34 88(3) . 11_565
C35 C33 C32 118.3(12) . .
C35 C33 C34 105.7(9) . .
C35 C33 C34 105.7(9) . 11_565
C33 C34 C34 116.1(12) . 12_755
C33 C34 C34 45.9(17) . 11_565
C34 C34 C34 90.000(9) 12_755 11_565
C35 C35 C33 120.0(7) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr01 Zr01 3.4923(10) 2_665
Zr01 Zr02 3.4911(8) 2_665
Zr01 Zr03 3.4811(6) .
Zr01 Zr03 3.4812(6) 2_665
Zr01 O2 2.230(5) 2_665
Zr01 O3 2.242(6) .
Zr01 O4 2.168(4) .
Zr01 O4 2.168(4) 11_565
Zr01 O6 2.144(3) .
Zr01 O6 2.143(3) 2_665
Zr01 O8 2.129(4) 11_565
Zr01 O8 2.129(4) .
Zr02 Zr01 3.4910(8) 2_665
Zr02 Zr02 3.5337(10) 2_665
Zr02 Zr03 3.5248(6) 2_665
Zr02 Zr03 3.5248(6) .
Zr02 O1 2.191(5) .
Zr02 O5 2.262(4) 8_556
Zr02 O5 2.262(4) 14_556
Zr02 O8 2.129(4) 12_655
Zr02 O8 2.129(4) 2_665
Zr02 O10 2.138(3) .
Zr02 O10 2.138(3) 2_665
Zr02 O11 2.136(5) .
Zr03 Zr01 3.4811(6) 2_665
Zr03 Zr02 3.5248(6) 2_665
Zr03 O6 2.125(5) .
Zr03 O7 2.194(4) 14_556
Zr03 O7 2.194(4) 7_556
Zr03 O8 2.117(4) .
Zr03 O8 2.118(4) 12_655
Zr03 O9 2.282(4) 2_665
Zr03 O9 2.282(4) 11_565
Zr03 O10 2.205(7) .
O1 C3 1.246(15) .
O2 Zr01 2.230(5) 2_665
O2 C3 1.285(15) .
O3 C1 1.229(8) .
O4 C7 1.312(8) .
O5 Zr02 2.262(4) 14_446
O5 C5 1.256(7) .
O6 Zr01 2.143(3) 2_665
O7 Zr03 2.194(4) 14_446
O7 C5 1.270(7) .
O8 Zr02 2.129(4) 2_665
O9 Zr03 2.282(4) 2_665
O9 C7 1.288(8) .
O10 Zr02 2.138(3) 2_665
C1 O3 1.229(8) 2_665
C1 C2 1.457(17) .
C2 C6 1.334(11) .
C2 C6 1.334(11) 2_665
C3 C11 1.460(16) .
C4 C4 1.49(2) 9_666
C4 C8 1.332(9) .
C4 C8 1.332(9) 2_665
C5 C9 1.485(8) .
C6 H6 0.9500 .
C6 C8 1.349(12) .
C7 C16 1.473(9) .
C8 H8 0.9500 .
N1 H1 0.8800 .
N1 C18 1.403(8) 10_556
N1 C18 1.403(8) .
C9 C13 1.332(10) .
C9 C17 1.386(10) .
C10 H10 0.9500 .
C10 C12 1.374(9) .
C10 C16 1.399(10) .
C11 C24 1.369(19) .
C11 C31 1.317(19) .
C12 H12 0.9500 .
C12 C14 1.364(10) .
C13 H13 0.9500 .
C13 C20 1.369(9) .
C14 C22 1.397(11) .
C14 C27 1.496(9) .
C15 C15 1.476(14) 10_556
C15 C18 1.434(9) .
C15 C28 1.379(9) .
C16 C19 1.414(10) .
C17 H17 0.9500 .
C17 C26 1.374(10) .
C18 C23 1.372(10) .
C19 H19 0.9500 .
C19 C22 1.414(10) .
C20 H20 0.9500 .
C20 C25 1.371(12) .
C21 H21 0.9500 .
C21 C23 1.369(10) .
C21 C27 1.412(9) .
C22 H22 0.9500 .
C23 C25 1.517(8) .
C24 H24 0.9500 .
C24 C29 1.390(16) .
C25 C26 1.372(11) .
C26 H26 0.9500 .
C27 C28 1.372(10) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C32 1.353(17) .
C30 H30 0.9500 .
C30 C31 1.453(16) .
C30 C32 1.230(17) .
C31 H31 0.9500 .
C32 C33 1.528(16) .
C33 C34 1.398(5) .
C33 C34 1.398(5) 11_565
C33 C35 1.360(14) .
C34 C34 1.95(6) 11_565
C34 C34 1.47(5) 12_755
C35 C35 1.34(2) 2_765
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 -0.364 -0.994 -0.838 16519.0 2313.6
