#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:15:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179016 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/14/4121467.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_4121467
loop_
_publ_author_name
'Furukawa, Hiroyasu'
'Gándara, Felipe'
'Zhang, Yue-Biao'
'Jiang, Juncong'
'Queen, Wendy L.'
'Hudson, Matthew R.'
'Yaghi, Omar M.'
_publ_section_title
;
 Water adsorption in porous metal-organic frameworks and related
 materials.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4369
_journal_page_last               4381
_journal_paper_doi               10.1021/ja500330a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'0.25(C348 O144 Zr24), C O, 2(O), 0.67(C3 N O), 2.5(C2)'
_chemical_formula_sum            'C95 N0.67 O39.67 Zr6'
_chemical_formula_weight         2332.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2013-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9651(11)
_cell_length_b                   29.2842(13)
_cell_length_c                   17.3545(9)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.57
_cell_measurement_theta_min      3.02
_cell_volume                     12105.8(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48440
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.659
_diffrn_reflns_theta_min         3.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.709
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.9055.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             4528
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11691
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0732
_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)+(0.1278P)²+128.2327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9330
_reflns_number_total             11691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja500330a_si_008.cif
_cod_data_source_block           mof-812
_cod_database_code               4121467
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Rigid bond restraints
 C12, C5, C18, C19, C16, C21B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
2. Uiso/Uaniso restraints and constraints
C12 \\sim C5 \\sim C18 \\sim C19 \\sim C16 \\sim C21B: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: O4(0.5) O28(0.5) O1(0.5) O24(0.5) O8(0.5) O1A(0.75) C1F(0.33333)
 C1G(0.33333) C1B(0.33333) N2(0.33333) O7(0.33333) O9(0.5) O10(0.5) O11(0.5)
 O15(0.5) C1C(0.75) O3(0.25) C1I(0.5) C46(0.75)
 Fixed U12: C58(0)
 Fixed U23: C58(0)
 Fixed X: C58(0)
 Fixed Z: C58(-0.25)
4.a Riding coordinates:
 O1A(C1F,C1G,C1B,N2,O7)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.16605(2) 0.20733(2) -0.46643(4) 0.03640(18) Uani 1 1 d . . . . .
Zr2 Zr 0.29804(2) 0.23111(2) -0.37064(3) 0.03382(17) Uani 1 1 d . . . . .
Zr3 Zr 0.21407(2) 0.32190(2) -0.44742(3) 0.03273(17) Uani 1 1 d . . . . .
O4 O 0.2926(9) 0.2922(8) -0.4341(15) 0.041(4) Uani 0.5 1 d . . P A 1
O6 O 0.1390(2) 0.33557(18) -0.3966(3) 0.0466(12) Uani 1 1 d . . . . .
O12 O 0.3326(2) 0.32484(17) 0.3503(3) 0.0499(13) Uani 1 1 d . . . . .
O14 O 0.2455(2) 0.30821(16) 0.2868(3) 0.0455(12) Uani 1 1 d . . . . .
O16 O 0.2393(2) 0.33962(17) -0.3225(3) 0.0491(12) Uani 1 1 d . . . . .
O18 O 0.3851(3) 0.2497(2) -0.3232(4) 0.0631(16) Uani 1 1 d . . . . .
O20 O 0.2909(3) 0.27799(18) -0.2744(4) 0.0596(15) Uani 1 1 d . . . . .
O25 O -0.1539(2) 0.66731(16) -0.3528(3) 0.0470(12) Uani 1 1 d . . . . .
O26 O 0.2601(2) 0.61340(16) 0.0507(3) 0.0458(12) Uani 1 1 d . . . . .
O28 O 0.2494(5) 0.3238(4) -0.5621(6) 0.032(2) Uani 0.5 1 d . . P A 1
O31 O -0.1613(2) 0.63239(16) -0.4697(3) 0.0489(13) Uani 1 1 d . . . . .
O36 O 0.3401(4) 0.63250(19) -0.0099(4) 0.077(2) Uani 1 1 d . . . . .
O38 O 0.5884(3) 0.3042(3) -0.0373(7) 0.103(3) Uani 1 1 d . . . B 1
C40 C 0.3009(5) 0.4118(3) -0.1222(6) 0.067(3) Uani 1 1 d . . . . .
C43 C 0.2870(4) 0.3425(3) -0.1969(5) 0.058(2) Uani 1 1 d . . . . .
C45 C -0.0432(3) 0.5267(2) -0.2928(4) 0.0403(15) Uani 1 1 d . . . . .
C47 C 0.2947(4) 0.3261(3) 0.2931(5) 0.053(2) Uani 1 1 d . . . . .
O50 O 0.0565(3) 0.3222(3) -0.4662(6) 0.098(3) Uani 1 1 d . . . . .
C51 C 0.0256(3) 0.4604(2) -0.3050(4) 0.0389(15) Uani 1 1 d . . . . .
C52 C 0.0089(3) 0.3967(2) -0.3936(5) 0.0481(18) Uani 1 1 d . . . . .
C53 C 0.1032(3) 0.4156(3) -0.3392(5) 0.0477(17) Uani 1 1 d . . . . .
C54 C 0.0670(3) 0.3872(2) -0.3851(4) 0.0417(15) Uani 1 1 d . . . . .
C56 C 0.3602(4) 0.4102(3) 0.0113(5) 0.056(2) Uani 1 1 d . . . . .
C58 C 0.0000 0.4941(3) -0.2500 0.037(2) Uani 1 2 d S T P . .
C59 C 0.3103(4) 0.3498(3) 0.2216(5) 0.0534(19) Uani 1 1 d . . . . .
C61 C -0.0837(4) 0.5672(3) -0.4077(5) 0.054(2) Uani 1 1 d . . . . .
C65 C -0.0109(3) 0.4331(2) -0.3540(5) 0.0460(17) Uani 1 1 d . . . . .
C66 C -0.0490(3) 0.5326(2) -0.3716(5) 0.0476(18) Uani 1 1 d . . . . .
C67 C -0.0731(4) 0.5553(3) -0.2471(5) 0.0496(18) Uani 1 1 d . . . . .
C69 C 0.2696(4) 0.3184(3) -0.2721(6) 0.058(2) Uani 1 1 d . . . . .
C70 C 0.0829(3) 0.4523(2) -0.2991(5) 0.0457(17) Uani 1 1 d . . . . .
C71 C 0.3476(4) 0.4616(3) 0.0165(5) 0.0509(19) Uani 1 1 d . . . . .
C72 C 0.3412(4) 0.3891(3) 0.0856(5) 0.056(2) Uani 1 1 d . . . . .
C75 C -0.1112(4) 0.5961(2) -0.3613(5) 0.0509(19) Uani 1 1 d . . . . .
C76 C -0.1458(4) 0.6346(2) -0.3979(5) 0.0485(19) Uani 1 1 d . . . . .
C77 C 0.3047(4) 0.6044(3) 0.0209(6) 0.056(2) Uani 1 1 d . . . . .
C79 C -0.1063(4) 0.5904(3) -0.2809(5) 0.0511(19) Uani 1 1 d . . . . .
C85 C 0.3201(4) 0.5550(3) 0.0205(6) 0.057(2) Uani 1 1 d . . . . .
C88 C 0.0887(4) 0.3461(3) -0.4210(5) 0.053(2) Uani 1 1 d . . . . .
C94 C 0.2791(5) 0.3891(3) -0.1902(6) 0.067(3) Uani 1 1 d . . . . .
O1 O 0.2187(7) 0.2553(6) -0.4075(10) 0.038(3) Uani 0.5 1 d . . P A .
C2 C 0.3291(5) 0.3874(3) -0.0611(5) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.3135(5) 0.3178(3) -0.1345(6) 0.073(3) Uani 1 1 d . . . . .
C4 C 0.3345(6) 0.3402(3) -0.0680(6) 0.078(3) Uani 1 1 d . . . . .
C5 C 0.4220(5) 0.3998(4) 0.0012(7) 0.085(3) Uani 1 1 d . U . B 1
C6 C 0.2920(4) 0.3646(4) 0.0845(6) 0.071(3) Uani 1 1 d . . . . .
C7 C 0.3717(5) 0.3976(4) 0.1566(6) 0.080(3) Uani 1 1 d . . . . .
C8 C 0.2941(5) 0.4752(3) 0.0271(9) 0.093(4) Uani 1 1 d . . . . .
C9 C 0.2798(5) 0.5223(3) 0.0294(8) 0.084(4) Uani 1 1 d . . . . .
C10 C 0.3571(5) 0.3779(4) 0.2235(6) 0.077(3) Uani 1 1 d . . . . .
C11 C 0.2755(5) 0.3461(4) 0.1520(6) 0.075(3) Uani 1 1 d . . . . .
C12 C 0.4419(6) 0.4150(5) -0.0662(9) 0.110(5) Uani 1 1 d . U . B 1
O13 O 0.5884(7) 0.3514(8) -0.1384(11) 0.285(14) Uani 1 1 d . . . B 1
C14 C 0.3732(5) 0.5408(4) 0.0089(11) 0.107(5) Uani 1 1 d . . . . .
C15 C 0.3863(5) 0.4941(3) 0.0061(9) 0.096(4) Uani 1 1 d . . . . .
C16 C 0.5182(6) 0.3641(6) -0.0434(9) 0.112(5) Uani 1 1 d . U . B 1
C18 C 0.4497(6) 0.3652(5) 0.0413(9) 0.108(5) Uani 1 1 d . U . B 1
C19 C 0.4989(7) 0.3490(6) 0.0195(10) 0.130(6) Uani 1 1 d . U . B 1
C20 C 0.5685(6) 0.3383(6) -0.0743(9) 0.108(4) Uani 1 1 d . . . B 1
C21B C 0.4903(7) 0.3984(6) -0.0921(10) 0.132(6) Uani 1 1 d . U . B 1
O24 O 0.1721(8) 0.2717(8) -0.5132(12) 0.033(4) Uani 0.5 1 d . . P A 2
O2 O 0.0946(3) 0.2369(2) -0.4075(5) 0.079(2) Uani 1 1 d . . . . .
O8 O 0.4735(10) 0.2044(8) -0.3784(13) 0.119(7) Uiso 0.5 1 d . . P . .
O1A O -0.2489(6) 0.5825(5) -0.3782(8) 0.240(11) Uiso 0.75 1 d . . P . .
C1F C 0.3303(6) 0.2336(5) 0.0867(8) 0.24(4) Uiso 0.3333 1 d R . P . .
C1G C 0.3410(6) 0.1449(5) 0.0951(8) 0.20(3) Uiso 0.3333 1 d R . P . .
C1B C 0.3585(6) 0.1945(5) 0.2206(8) 0.075(8) Uiso 0.3333 1 d R . P . .
N2 N 0.3406(6) 0.1908(5) 0.1347(8) 0.31(5) Uiso 0.3333 1 d R . P . .
O7 O 0.3620(6) 0.2407(5) 0.2593(8) 0.060(5) Uani 0.3333 1 d R . P . .
O9 O 0.3088(9) 0.3014(9) -0.4142(15) 0.046(5) Uani 0.5 1 d . . P A 2
O10 O 0.2070(7) 0.2576(5) -0.3801(10) 0.036(3) Uani 0.5 1 d . . P A .
O11 O 0.2504(5) 0.3049(4) -0.5452(7) 0.034(2) Uani 0.5 1 d . . P A 2
O15 O 0.1546(9) 0.2755(8) -0.5294(13) 0.040(4) Uani 0.5 1 d . . P A 1
C1C C -0.2334(19) 0.5201(15) -0.234(2) 0.226(17) Uiso 0.75 1 d . . P . .
C1D C 0.5943(18) 0.4227(15) -0.233(2) 0.301(19) Uiso 1 1 d . . . . .
O3 O 0.449(2) 0.3036(18) -0.221(3) 0.142(16) Uiso 0.25 1 d . . P . .
C1I C 0.531(3) 0.165(2) -0.395(4) 0.24(3) Uiso 0.5 1 d . . P . .
C46 C -0.280(2) 0.536(2) -0.289(3) 0.30(3) Uiso 0.75 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1860 2.2450 '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 Zr1 O12 142.5(7) 7_554 7
O4 Zr1 O28 71.5(7) 7_554 7_554
O4 Zr1 O36 83.2(7) 7_554 4_544
O4 Zr1 O38 89.3(5) 7_554 8_455
O4 Zr1 O2 145.7(7) 7_554 .
O4 Zr1 O10 109.7(6) 7_554 .
O4 Zr1 O15 68.9(10) 7_554 .
O12 Zr1 O28 72.7(3) 7 7_554
O12 Zr1 O36 75.2(2) 7 4_544
O12 Zr1 O2 71.8(2) 7 .
O12 Zr1 O9 144.4(7) 7 7_554
O12 Zr1 O10 73.2(4) 7 .
O12 Zr1 O15 142.7(7) 7 .
O28 Zr1 O36 71.3(4) 7_554 4_544
O28 Zr1 O2 140.5(4) 7_554 .
O28 Zr1 O10 78.5(5) 7_554 .
O28 Zr1 O15 121.6(7) 7_554 .
O36 Zr1 O2 114.9(3) 4_544 .
O36 Zr1 O9 74.7(7) 4_544 7_554
O36 Zr1 O10 141.4(5) 4_544 .
O36 Zr1 O15 140.4(6) 4_544 .
O38 Zr1 O12 112.3(3) 8_455 7
O38 Zr1 O28 140.8(4) 8_455 7_554
O38 Zr1 O36 72.8(3) 8_455 4_544
O38 Zr1 O2 70.5(3) 8_455 .
O38 Zr1 O10 140.7(5) 8_455 .
O38 Zr1 O15 79.1(5) 8_455 .
O1 Zr1 O4 94.9(6) . 7_554
O1 Zr1 O12 83.8(5) . 7
O1 Zr1 O28 71.3(5) . 7_554
O1 Zr1 O36 141.1(5) . 4_544
O1 Zr1 O38 146.2(5) . 8_455
O1 Zr1 O2 88.1(4) . .
O1 Zr1 O9 108.9(6) . 7_554
O1 Zr1 O10 14.8(4) . .
O1 Zr1 O15 71.3(7) . .
O24 Zr1 O12 138.5(6) . 7
O24 Zr1 O36 146.2(7) . 4_544
O24 Zr1 O1 60.8(7) . .
O24 Zr1 O2 85.3(7) . .
O24 Zr1 O9 72.7(10) . 7_554
O24 Zr1 O10 67.7(7) . .
O2 Zr1 O15 79.9(7) . .
O9 Zr1 O2 139.3(6) 7_554 .
O9 Zr1 O10 123.5(6) 7_554 .
O10 Zr1 O2 75.2(4) . .
O10 Zr1 O15 76.5(7) . .
O11 Zr1 O12 85.3(3) 7_554 7
O11 Zr1 O36 83.7(4) 7_554 4_544
O11 Zr1 O1 62.0(5) 7_554 .
O11 Zr1 O24 95.2(6) 7_554 .
O11 Zr1 O2 144.4(4) 7_554 .
O11 Zr1 O9 73.0(6) 7_554 7_554
O11 Zr1 O10 72.2(5) 7_554 .
O4 Zr2 O14 141.7(8) . 7
O4 Zr2 O18 89.3(5) . .
O4 Zr2 O20 81.9(7) . .
O4 Zr2 O25 143.2(8) . 3_545
O4 Zr2 O28 110.0(6) . 7_554
O4 Zr2 O10 70.8(8) . .
O4 Zr2 O15 70.5(10) . 7_554
O14 Zr2 O18 112.1(2) 7 .
O14 Zr2 O28 73.6(3) 7 7_554
O14 Zr2 O24 143.6(6) 7 7_554
O14 Zr2 O9 142.2(7) 7 .
O14 Zr2 O10 73.1(4) 7 .
O18 Zr2 O10 141.8(5) . .
O20 Zr2 O14 75.0(2) . 7
O20 Zr2 O18 73.2(2) . .
O20 Zr2 O25 120.7(2) . 3_545
O20 Zr2 O28 141.0(3) . 7_554
O20 Zr2 O24 141.3(6) . 7_554
O20 Zr2 O9 72.4(7) . .
O20 Zr2 O10 71.9(5) . .
O20 Zr2 O15 139.0(7) . 7_554
O25 Zr2 O14 75.02(19) 3_545 7
O25 Zr2 O18 72.6(2) 3_545 .
O25 Zr2 O28 71.9(3) 3_545 7_554
O25 Zr2 O24 83.1(5) 3_545 7_554
O25 Zr2 O9 139.3(7) 3_545 .
O25 Zr2 O10 140.6(4) 3_545 .
O28 Zr2 O18 140.9(3) 7_554 .
O28 Zr2 O10 77.3(5) 7_554 .
O1 Zr2 O4 62.8(7) . .
O1 Zr2 O14 84.1(4) . 7
O1 Zr2 O18 145.6(5) . .
O1 Zr2 O20 82.8(5) . .
O1 Zr2 O25 141.8(5) . 3_545
O1 Zr2 O28 71.6(6) . 7_554
O1 Zr2 O24 96.3(6) . 7_554
O1 Zr2 O9 73.4(7) . .
O1 Zr2 O10 13.9(6) . .
O1 Zr2 O15 109.0(6) . 7_554
O24 Zr2 O18 87.8(5) 7_554 .
O24 Zr2 O9 70.3(9) 7_554 .
O24 Zr2 O10 110.3(6) 7_554 .
O9 Zr2 O18 76.1(5) . .
O9 Zr2 O10 78.9(7) . .
O11 Zr2 O14 86.0(3) 7_554 7
O11 Zr2 O18 145.4(4) 7_554 .
O11 Zr2 O20 141.4(4) 7_554 .
O11 Zr2 O25 84.9(3) 7_554 3_545
O11 Zr2 O1 61.7(6) 7_554 .
O11 Zr2 O24 63.1(6) 7_554 7_554
O11 Zr2 O9 108.2(6) 7_554 .
O11 Zr2 O10 70.5(5) 7_554 .
O15 Zr2 O14 143.4(7) 7_554 7
O15 Zr2 O18 76.6(5) 7_554 .
O15 Zr2 O25 74.1(5) 7_554 3_545
O15 Zr2 O28 78.4(7) 7_554 7_554
O15 Zr2 O10 123.0(5) 7_554 .
O4 Zr3 O6 146.7(8) . .
O4 Zr3 O16 81.0(7) . .
O4 Zr3 O26 84.9(6) . 6_565
O4 Zr3 O28 71.4(8) . .
O4 Zr3 O31 139.8(8) . 5_564
O4 Zr3 O1 63.3(8) . .
O4 Zr3 O10 73.0(8) . .
O4 Zr3 O15 108.1(8) . .
O6 Zr3 O16 72.9(2) . .
O6 Zr3 O26 107.1(2) . 6_565
O6 Zr3 O28 141.4(3) . .
O6 Zr3 O31 73.3(2) . 5_564
O6 Zr3 O9 141.4(7) . .
O6 Zr3 O10 79.9(4) . .
O6 Zr3 O15 82.8(7) . .
O16 Zr3 O28 139.6(3) . .
O16 Zr3 O31 123.54(19) . 5_564
O16 Zr3 O9 70.9(6) . .
O16 Zr3 O15 143.5(7) . .
O26 Zr3 O16 74.50(19) 6_565 .
O26 Zr3 O28 74.1(3) 6_565 .
O26 Zr3 O31 74.0(2) 6_565 5_564
O26 Zr3 O9 75.6(6) 6_565 .
O26 Zr3 O10 143.4(5) 6_565 .
O26 Zr3 O15 140.1(6) 6_565 .
O28 Zr3 O31 70.1(3) . 5_564
O28 Zr3 O15 74.9(7) . .
O31 Zr3 O9 140.0(7) 5_564 .
O31 Zr3 O15 72.2(5) 5_564 .
O1 Zr3 O6 93.1(4) . .
O1 Zr3 O16 84.0(5) . .
O1 Zr3 O26 144.1(5) . 6_565
O1 Zr3 O28 108.0(5) . .
O1 Zr3 O31 141.3(6) . 5_564
O1 Zr3 O9 70.4(8) . .
O1 Zr3 O10 14.9(4) . .
O1 Zr3 O15 70.3(7) . .
O24 Zr3 O6 88.9(7) . .
O24 Zr3 O16 139.8(6) . .
O24 Zr3 O26 145.7(6) . 6_565
O24 Zr3 O31 82.2(5) . 5_564
O24 Zr3 O1 61.1(7) . .
O24 Zr3 O9 110.7(8) . .
O24 Zr3 O10 68.1(7) . .
O10 Zr3 O16 73.6(5) . .
O10 Zr3 O28 122.8(4) . .
O10 Zr3 O31 140.1(5) . 5_564
O10 Zr3 O9 77.5(8) . .
O10 Zr3 O15 75.6(7) . .
O11 Zr3 O6 147.5(4) . .
O11 Zr3 O16 139.5(4) . .
O11 Zr3 O26 86.4(3) . 6_565
O11 Zr3 O31 82.8(4) . 5_564
O11 Zr3 O1 92.1(5) . .
O11 Zr3 O24 66.0(8) . .
O11 Zr3 O9 69.9(7) . .
O11 Zr3 O10 107.0(4) . .
Zr1 O4 Zr2 115.6(12) 7_554 .
Zr3 O4 Zr1 114.6(11) . 7_554
Zr3 O4 Zr2 114.9(12) . .
C88 O6 Zr3 136.2(5) . .
C47 O12 Zr1 131.2(5) . 7
C47 O14 Zr2 130.8(5) . 7
C69 O16 Zr3 129.7(5) . .
C69 O20 Zr2 131.6(6) . .
C76 O25 Zr2 132.0(5) . 3_455
C77 O26 Zr3 129.5(5) . 6_566
Zr1 O28 Zr3 102.4(4) 7_554 .
Zr2 O28 Zr1 102.8(4) 7_554 7_554
Zr2 O28 Zr3 103.1(4) 7_554 .
C76 O31 Zr3 133.2(4) . 5_564
C77 O36 Zr1 130.3(6) . 4_554
C20 O38 Zr1 132.7(10) . 8_556
C2 C40 C94 120.3(8) . .
C94 C43 C69 120.6(8) . .
C94 C43 C3 120.0(9) . .
C3 C43 C69 119.3(8) . .
C66 C45 C58 123.4(6) . .
C66 C45 C67 119.0(7) . .
C67 C45 C58 117.2(6) . .
O12 C47 O14 128.8(7) . .
O12 C47 C59 115.9(7) . .
O14 C47 C59 115.3(8) . .
C65 C51 C58 118.4(6) . .
C70 C51 C58 121.3(6) . .
C70 C51 C65 119.7(7) . .
C65 C52 C54 119.3(7) . .
C54 C53 C70 121.1(7) . .
C52 C54 C88 120.4(7) . .
C53 C54 C52 119.4(6) . .
C53 C54 C88 120.2(7) . .
C71 C56 C72 105.4(6) . .
C2 C56 C71 113.0(7) . .
C2 C56 C72 110.3(7) . .
C2 C56 C5 101.9(8) . .
C5 C56 C71 113.4(8) . .
C5 C56 C72 113.0(8) . .
C45 C58 C45 103.3(7) 2_554 .
C45 C58 C51 112.9(4) 2_554 2_554
C45 C58 C51 113.8(4) . 2_554
C45 C58 C51 112.9(4) . .
C45 C58 C51 113.8(4) 2_554 .
C51 C58 C51 100.6(7) . 2_554
C10 C59 C47 121.9(9) . .
C10 C59 C11 118.1(8) . .
C11 C59 C47 120.0(8) . .
C75 C61 C66 118.4(8) . .
C52 C65 C51 121.1(7) . .
C45 C66 C61 121.6(7) . .
C79 C67 C45 120.6(7) . .
O16 C69 O20 129.9(9) . .
O16 C69 C43 117.4(7) . .
O20 C69 C43 112.7(8) . .
C51 C70 C53 119.4(7) . .
C8 C71 C56 118.8(8) . .
C15 C71 C56 122.4(8) . .
C15 C71 C8 118.6(8) . .
C6 C72 C56 121.8(9) . .
C6 C72 C7 118.3(8) . .
C7 C72 C56 119.8(8) . .
C61 C75 C76 119.4(7) . .
C61 C75 C79 120.9(7) . .
C79 C75 C76 119.7(7) . .
O25 C76 C75 115.0(7) . .
O31 C76 O25 126.9(7) . .
O31 C76 C75 117.9(7) . .
O26 C77 O36 129.6(7) . .
O26 C77 C85 115.2(7) . .
O36 C77 C85 115.2(7) . .
C67 C79 C75 119.5(7) . .
C9 C85 C77 119.5(8) . .
C14 C85 C77 121.9(8) . .
C14 C85 C9 118.5(9) . .
O6 C88 C54 115.0(7) . .
O50 C88 O6 124.8(7) . .
O50 C88 C54 119.9(8) . .
C43 C94 C40 119.6(9) . .
Zr2 O1 Zr1 114.2(7) . .
Zr2 O1 Zr3 116.1(8) . .
Zr3 O1 Zr1 117.7(9) . .
O10 O1 Zr1 99(3) . .
O10 O1 Zr2 107(4) . .
O10 O1 Zr3 99(3) . .
C40 C2 C56 123.4(8) . .
C40 C2 C4 119.0(10) . .
C4 C2 C56 117.3(9) . .
C4 C3 C43 119.9(8) . .
C3 C4 C2 121.1(10) . .
C12 C5 C56 117.2(10) . .
C18 C5 C56 120.8(10) . .
C18 C5 C12 118.5(11) . .
C72 C6 C11 120.9(10) . .
C10 C7 C72 121.2(10) . .
C71 C8 C9 121.0(10) . .
C85 C9 C8 119.7(9) . .
C7 C10 C59 120.5(10) . .
C6 C11 C59 120.2(9) . .
C21B C12 C5 122.9(12) . .
C85 C14 C15 121.0(10) . .
C71 C15 C14 121.2(9) . .
C19 C16 C20 118.5(13) . .
C19 C16 C21B 123.1(13) . .
C21B C16 C20 117.7(12) . .
C5 C18 C19 120.4(13) . .
C16 C19 C18 120.6(14) . .
O38 C20 O13 120.9(15) . .
O38 C20 C16 118.2(13) . .
O13 C20 C16 120.9(14) . .
C12 C21B C16 114.2(12) . .
Zr1 O24 Zr2 111.6(11) . 7_554
Zr3 O24 Zr1 119.1(8) . .
Zr3 O24 Zr2 110.1(11) . 7_554
N2 C1B O7 119.9 . .
C1G N2 C1F 119.8 . .
C1G N2 C1B 119.8 . .
C1B N2 C1F 119.8 . .
Zr1 O9 Zr3 98.8(8) 7_554 .
Zr2 O9 Zr1 105.2(10) . 7_554
Zr2 O9 Zr3 100.0(9) . .
Zr1 O10 Zr2 99.6(5) . .
Zr3 O10 Zr1 104.8(7) . .
Zr3 O10 Zr2 101.2(6) . .
O1 O10 Zr1 66(3) . .
O1 O10 Zr2 59(3) . .
O1 O10 Zr3 66(3) . .
Zr1 O11 Zr2 117.1(5) 7_554 7_554
Zr1 O11 Zr3 117.7(6) 7_554 .
Zr3 O11 Zr2 117.0(6) . 7_554
Zr1 O15 Zr3 100.6(6) . .
Zr2 O15 Zr1 104.9(10) 7_554 .
Zr2 O15 Zr3 101.5(10) 7_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O4 2.08(3) 7_554
Zr1 O12 2.221(5) 7
Zr1 O28 2.226(11) 7_554
Zr1 O36 2.231(6) 4_544
Zr1 O38 2.142(8) 8_455
Zr1 O1 2.080(18) .
Zr1 O24 2.06(2) .
Zr1 O2 2.260(6) .
Zr1 O9 2.24(3) 7_554
Zr1 O10 2.248(18) .
Zr1 O11 2.022(12) 7_554
Zr1 O15 2.28(2) .
Zr2 O4 2.10(3) .
Zr2 O14 2.205(5) 7
Zr2 O18 2.226(6) .
Zr2 O20 2.182(6) .
Zr2 O25 2.199(5) 3_545
Zr2 O28 2.225(11) 7_554
Zr2 O1 2.064(18) .
Zr2 O24 2.21(3) 7_554
Zr2 O9 2.22(3) .
Zr2 O10 2.305(17) .
Zr2 O11 2.054(12) 7_554
Zr2 O15 2.18(3) 7_554
Zr3 O4 2.06(2) .
Zr3 O6 2.126(5) .
Zr3 O16 2.247(6) .
Zr3 O26 2.195(5) 6_565
Zr3 O28 2.248(11) .
Zr3 O31 2.249(5) 5_564
Zr3 O1 2.070(16) .
Zr3 O24 2.06(2) .
Zr3 O9 2.36(2) .
Zr3 O10 2.233(16) .
Zr3 O11 2.052(11) .
Zr3 O15 2.34(2) .
O4 Zr1 2.08(3) 7_554
O6 C88 1.272(10) .
O12 Zr1 2.221(5) 7
O12 C47 1.271(11) .
O14 Zr2 2.205(5) 7
O14 C47 1.284(10) .
O16 C69 1.241(11) .
O20 C69 1.290(10) .
O25 Zr2 2.199(5) 3_455
O25 C76 1.265(9) .
O26 Zr3 2.195(5) 6_566
O26 C77 1.264(10) .
O28 Zr1 2.226(11) 7_554
O28 Zr2 2.225(11) 7_554
O31 Zr3 2.249(5) 5_564
O31 C76 1.263(10) .
O36 Zr1 2.231(6) 4_554
O36 C77 1.337(11) .
O38 Zr1 2.142(8) 8_556
O38 C20 1.254(17) .
C40 C94 1.403(14) .
C40 C2 1.391(14) .
C43 C69 1.502(13) .
C43 C94 1.386(11) .
C43 C3 1.396(14) .
C45 C58 1.537(9) .
C45 C66 1.371(11) .
C45 C67 1.404(10) .
C47 C59 1.505(11) .
O50 C88 1.253(11) .
C51 C58 1.547(9) .
C51 C65 1.401(10) .
C51 C70 1.385(10) .
C52 C54 1.413(10) .
C52 C65 1.379(10) .
C53 C54 1.387(11) .
C53 C70 1.399(10) .
C54 C88 1.476(10) .
C56 C71 1.542(11) .
C56 C72 1.542(11) .
C56 C2 1.541(14) .
C56 C5 1.541(14) .
C58 C45 1.537(9) 2_554
C58 C51 1.547(9) 2_554
C59 C10 1.389(13) .
C59 C11 1.396(14) .
C61 C66 1.413(10) .
C61 C75 1.384(11) .
C67 C79 1.389(11) .
C71 C8 1.373(13) .
C71 C15 1.356(13) .
C72 C6 1.380(13) .
C72 C7 1.383(14) .
C75 C76 1.497(10) .
C75 C79 1.399(11) .
C77 C85 1.493(11) .
C85 C9 1.381(13) .
C85 C14 1.373(13) .
O1 O10 0.582(13) .
C2 C4 1.396(12) .
C3 C4 1.375(15) .
C5 C12 1.386(15) .
C5 C18 1.360(15) .
C6 C11 1.387(13) .
C7 C10 1.375(14) .
C8 C9 1.424(13) .
C12 C21B 1.376(16) .
O13 C20 1.315(18) .
C14 C15 1.406(14) .
C16 C19 1.308(18) .
C16 C20 1.57(2) .
C16 C21B 1.430(19) .
C18 C19 1.363(17) .
O24 Zr2 2.21(3) 7_554
O8 C1I 1.84(7) .
C1F N2 1.5098 .
C1G N2 1.5095 .
C1B N2 1.5095 .
C1B O7 1.5097 .
O9 Zr1 2.24(3) 7_554
O11 Zr1 2.022(12) 7_554
O11 Zr2 2.054(12) 7_554
O15 Zr2 2.18(3) 7_554
C1C C46 1.46(6) .
