#------------------------------------------------------------------------------
#$Date: 2018-02-04 00:23:15 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514349.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_4514349
loop_
_publ_author_name
'Nguyen, Phuong T. K.'
'Nguyen, Huong T. D.'
'Nguyen, Hung N.'
'Trickett, Christopher A.'
'Ton, Quang T.'
'Gutiérrez-Puebla, Enrique'
'Monge, M. Angeles'
'Cordova, Kyle E.'
'Gándara, Felipe'
_publ_section_title
;
 New Metal-Organic Frameworks for Chemical Fixation of CO2.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              733
_journal_page_last               744
_journal_paper_doi               10.1021/acsami.7b16163
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C102 H48 O43 Zr6, O'
_chemical_formula_sum            'C102 H48 O44 Zr6'
_chemical_formula_weight         2524.72
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6147(9)
_cell_length_b                   69.169(2)
_cell_length_c                   19.5485(7)
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.590
_cell_measurement_theta_min      2.236
_cell_volume                     33261(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            140110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.866
_diffrn_reflns_theta_max         20.866
_diffrn_reflns_theta_min         1.969
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_description       block
_exptl_crystal_F_000             10016
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         17503
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0725
_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)+(0.1075P)²+301.7017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12381
_reflns_number_total             17503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b16163_si_002.cif
_cod_data_source_block           zrcpb2_a
_cod_depositor_comments
'Adding full bibliography for 4514347--4514349.cif.'
_cod_database_code               4514349
_shelx_shelxl_version_number     2016/6
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C69-C72
 1.5 with sigma of 0.02
 C41-O19
 1.3 with sigma of 0.02
 O18-C41
 1.3 with sigma of 0.02
 C41-C38
 1.5 with sigma of 0.02
 C17-C20
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.004
Uanis(C99) = Uanis(C98) = Uanis(C96) = Uanis(C97) = Uanis(C101) = Uanis(C100)
Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C19) = Uanis(C18) = Uanis(C17)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C15(H15), C19(H19), C18(H18), C16(H16),
 C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C40(H40), C36(H36), C37(H37), C39(H39), C43(H43), C44(H44), C46(H46),
 C47(H47), C51(H51), C52(H52), C54(H54), C55(H55), C60(H60), C61(H61), C63(H63),
  C64(H64), C70(H70), C71(H71), C67(H67), C68(H68), C81(H81), C82(H82),
 C84(H84), C85(H85), C90(H90), C91(H91), C93(H93), C94(H94), C100(H100),
 C101(H101), C97(H97), C98(H98)
4.b Fitted hexagon refined as free rotating group:
 C15(C14,C19,C18,C17,C16), C40(C35,C36,C37,C38,C39), C69(C70,C71,C66,C67,C68),
 C99(C100,C101,C96,C97,C98)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zr1 Zr 0.16274(4) 0.35705(2) 0.29088(4) 0.0444(3) Uani 1 1 d . .
Zr2 Zr 0.24697(4) 0.35688(2) 0.15090(4) 0.0452(3) Uani 1 1 d . .
Zr3 Zr 0.30258(4) 0.34774(2) 0.31476(5) 0.0580(3) Uani 1 1 d . .
Zr4 Zr 0.19279(4) 0.40053(2) 0.20589(4) 0.0454(3) Uani 1 1 d . .
Zr5 Zr 0.33264(3) 0.39099(2) 0.22838(4) 0.0395(2) Uani 1 1 d . .
Zr6 Zr 0.24897(3) 0.39160(2) 0.36981(4) 0.0443(3) Uani 1 1 d . .
O1 O 0.3302(2) 0.37802(7) 0.3356(3) 0.0465(15) Uani 1 1 d . .
O2 O 0.3077(2) 0.36249(8) 0.2237(3) 0.0470(15) Uani 1 1 d . .
O3 O 0.2349(2) 0.36367(8) 0.3422(3) 0.0474(15) Uani 1 1 d . .
O4 O 0.2608(2) 0.40062(8) 0.2706(3) 0.0451(14) Uani 1 1 d . .
O5 O 0.2647(2) 0.38930(8) 0.1512(3) 0.0500(15) Uani 1 1 d . .
O6 O 0.2319(3) 0.33984(8) 0.2502(3) 0.0677(19) Uani 1 1 d . .
O7 O 0.1674(2) 0.38966(8) 0.3060(3) 0.0539(16) Uani 1 1 d . .
O8 O 0.1853(2) 0.37092(8) 0.2028(3) 0.0439(14) Uani 1 1 d . .
O9 O 0.2799(4) 0.32057(12) 0.3650(5) 0.129(4) Uani 1 1 d . .
O10 O 0.4196(3) 0.38394(13) 0.2533(4) 0.093(2) Uani 1 1 d . .
O11 O 0.2178(3) 0.42691(11) 0.1556(4) 0.099(3) Uani 1 1 d . .
O12 O 0.1052(4) 0.40705(17) 0.1998(4) 0.136(4) Uani 1 1 d . .
O13 O 0.0775(3) 0.36520(12) 0.2750(4) 0.090(2) Uani 1 1 d . .
O14 O 0.1507(3) 0.32990(11) 0.3396(5) 0.094(3) Uani 1 1 d . .
O15 O 0.1924(10) 0.3040(2) 0.2684(9) 0.280(13) Uani 1 1 d . .
O16 O -0.1247(3) 0.33767(12) 0.2904(4) 0.102(3) Uani 1 1 d . .
O17 O -0.1821(3) 0.33674(10) 0.3779(4) 0.081(2) Uani 1 1 d . .
O18 O -0.3150(16) 0.2760(7) 0.582(3) 0.57(3) Uiso 1 1 d D .
O19 O -0.2576(15) 0.2946(6) 0.6669(19) 0.50(2) Uiso 1 1 d D .
O20 O -0.2143(4) 0.17072(13) 0.6403(6) 0.091(3) Uani 1 1 d . .
O21 O -0.1685(3) 0.17624(10) 0.7394(5) 0.095(3) Uani 1 1 d . .
O22 O 0.0698(8) 0.13921(19) 0.5750(12) 0.257(10) Uani 1 1 d . .
O23 O 0.1135(4) 0.15609(11) 0.6635(4) 0.092(2) Uani 1 1 d . .
O24 O 0.2465(19) 0.1987(7) 0.362(3) 0.61(4) Uani 1 1 d . .
O25 O 0.2847(11) 0.2249(5) 0.4227(18) 0.401(19) Uani 1 1 d . .
O26 O 0.1854(3) 0.38654(11) 0.4411(3) 0.070(2) Uani 1 1 d . .
O27 O 0.1319(3) 0.36259(11) 0.3957(3) 0.0692(19) Uani 1 1 d . .
O28 O 0.3079(11) 0.3998(4) 0.7168(14) 0.356(13) Uiso 1 1 d . .
O29 O 0.3096(8) 0.3626(3) 0.7199(10) 0.270(9) Uiso 1 1 d . .
O30 O 0.1618(3) 0.39586(12) 1.0986(4) 0.077(2) Uani 1 1 d . .
O31 O 0.2030(3) 0.36932(12) 1.0615(3) 0.072(2) Uani 1 1 d . .
O32 O 0.3468(3) 0.41549(10) 0.1672(4) 0.081(2) Uani 1 1 d . .
O33 O 0.3136(3) 0.41072(12) 0.0603(4) 0.095(3) Uani 1 1 d . .
O34 O 0.6384(3) 0.41442(10) 0.2016(4) 0.075(2) Uani 1 1 d . .
O35 O 0.6849(3) 0.41219(10) 0.1044(4) 0.074(2) Uani 1 1 d . .
O36 O 0.7999(10) 0.5041(3) 0.1348(14) 0.309(12) Uiso 1 1 d . .
O37 O 0.8193(10) 0.4963(3) 0.0237(14) 0.310(12) Uiso 1 1 d . .
O38 O 0.2887(3) 0.37982(15) 0.4629(4) 0.090(3) Uani 1 1 d . .
O39 O 0.3121(4) 0.34877(15) 0.4297(5) 0.115(3) Uani 1 1 d . .
O40 O 0.3730(3) 0.37927(11) 0.1336(4) 0.081(2) Uani 1 1 d . .
O41 O 0.3088(3) 0.36077(11) 0.0760(4) 0.075(2) Uani 1 1 d . .
O42 O 0.1759(5) 0.42724(12) 0.2709(7) 0.134(4) Uani 1 1 d . .
O43 O 0.2119(4) 0.41957(12) 0.3844(5) 0.091(3) Uani 1 1 d . .
C1 C 0.1590(11) 0.3112(4) 0.3128(13) 0.216(14) Uani 1 1 d . .
C2 C 0.1166(8) 0.2965(2) 0.3491(10) 0.146(7) Uani 1 1 d . .
C3 C 0.1089(9) 0.2788(2) 0.3241(13) 0.208(12) Uani 1 1 d . .
H3 H 0.127821 0.274539 0.285386 0.250 Uiso 1 1 calc R .
C4 C 0.0724(7) 0.2667(3) 0.3561(14) 0.198(12) Uani 1 1 d . .
H4 H 0.061828 0.254742 0.335847 0.238 Uiso 1 1 calc R .
C5 C 0.0503(7) 0.2728(3) 0.4225(13) 0.163(9) Uani 1 1 d . .
C6 C 0.0618(7) 0.2909(3) 0.4512(14) 0.207(13) Uani 1 1 d . .
H6 H 0.047064 0.294863 0.493249 0.249 Uiso 1 1 calc R .
C7 C 0.0973(7) 0.3033(2) 0.4133(11) 0.156(8) Uani 1 1 d . .
H7 H 0.107616 0.315660 0.430579 0.188 Uiso 1 1 calc R .
C8 C 0.0150(6) 0.2588(2) 0.4592(11) 0.161(8) Uani 1 1 d . .
C9 C 0.0338(6) 0.2407(2) 0.4828(12) 0.171(9) Uani 1 1 d . .
C10 C 0.0005(6) 0.2290(2) 0.5211(10) 0.155(8) Uani 1 1 d . .
C11 C -0.0497(6) 0.2349(2) 0.5382(11) 0.184(10) Uani 1 1 d . .
C12 C -0.0684(6) 0.2528(3) 0.5155(11) 0.174(9) Uani 1 1 d . .
C13 C -0.0368(7) 0.2650(2) 0.4760(11) 0.169(9) Uani 1 1 d . .
C15 C 0.1336(8) 0.2421(2) 0.4873(9) 0.314(9) Uani 1 1 d . .
H15 H 0.129583 0.252520 0.518447 0.377 Uiso 1 1 calc R .
C14 C 0.0879(5) 0.2329(3) 0.4590(11) 0.314(9) Uani 1 1 d G .
C19 C 0.0938(6) 0.2177(2) 0.4134(11) 0.314(9) Uani 1 1 d G .
H19 H 0.062605 0.211412 0.394033 0.377 Uiso 1 1 calc R .
C18 C 0.1455(8) 0.2117(2) 0.3960(10) 0.314(9) Uani 1 1 d G .
H18 H 0.149498 0.201323 0.364854 0.377 Uiso 1 1 calc R .
C17 C 0.1912(5) 0.2209(3) 0.4243(11) 0.314(9) Uani 1 1 d DG .
C16 C 0.1852(6) 0.2361(2) 0.4699(11) 0.314(9) Uani 1 1 d G .
H16 H 0.216477 0.242431 0.489268 0.377 Uiso 1 1 calc R .
C20 C 0.237(2) 0.2154(11) 0.379(3) 0.45(4) Uiso 1 1 d D .
C21 C 0.0220(7) 0.2103(2) 0.5424(10) 0.133(6) Uani 1 1 d . .
C22 C 0.0618(7) 0.2098(2) 0.5956(10) 0.149(7) Uani 1 1 d . .
H22 H 0.074988 0.221331 0.616475 0.179 Uiso 1 1 calc R .
C23 C 0.0819(6) 0.1914(2) 0.6172(8) 0.115(5) Uani 1 1 d . .
H23 H 0.109399 0.190625 0.652469 0.138 Uiso 1 1 calc R .
C24 C 0.0610(7) 0.1743(2) 0.5864(9) 0.131(6) Uani 1 1 d . .
C25 C 0.0226(7) 0.1745(3) 0.5349(9) 0.154(7) Uani 1 1 d . .
H25 H 0.010186 0.163088 0.512441 0.185 Uiso 1 1 calc R .
C26 C 0.0017(6) 0.1936(3) 0.5168(10) 0.152(8) Uani 1 1 d . .
H26 H -0.028215 0.194341 0.484834 0.182 Uiso 1 1 calc R .
C27 C 0.0861(8) 0.1548(3) 0.6103(12) 0.161(8) Uani 1 1 d . .
C28 C -0.0825(7) 0.2219(3) 0.5763(12) 0.172(9) Uani 1 1 d . .
C29 C -0.0692(7) 0.2177(2) 0.6477(12) 0.190(10) Uani 1 1 d . .
H29 H -0.039616 0.223824 0.671558 0.228 Uiso 1 1 calc R .
C30 C -0.1028(8) 0.2038(2) 0.6806(10) 0.150(7) Uani 1 1 d . .
H30 H -0.093416 0.200111 0.726351 0.179 Uiso 1 1 calc R .
C31 C -0.1505(7) 0.1952(3) 0.6471(11) 0.150(8) Uani 1 1 d . .
C32 C -0.1603(6) 0.1984(3) 0.5773(14) 0.210(13) Uani 1 1 d . .
H32 H -0.188012 0.191226 0.553459 0.252 Uiso 1 1 calc R .
C33 C -0.1287(7) 0.2126(3) 0.5403(12) 0.200(11) Uani 1 1 d . .
H33 H -0.137821 0.215652 0.493956 0.239 Uiso 1 1 calc R .
C34 C -0.1820(7) 0.1787(2) 0.6716(10) 0.105(6) Uani 1 1 d . .
C40 C -0.1262(7) 0.2647(3) 0.6079(14) 0.603(13) Uani 1 1 d . U
H40 H -0.095206 0.263215 0.637899 0.723 Uiso 1 1 calc R .
C35 C -0.1233(7) 0.2597(3) 0.5393(15) 0.601(13) Uani 1 1 d G U
C36 C -0.1686(9) 0.2619(3) 0.4955(12) 0.602(13) Uani 1 1 d G U
H36 H -0.166673 0.258480 0.448572 0.722 Uiso 1 1 calc R .
C37 C -0.2168(7) 0.2692(3) 0.5202(14) 0.603(13) Uani 1 1 d G U
H37 H -0.247739 0.270668 0.490285 0.723 Uiso 1 1 calc R .
C38 C -0.2196(6) 0.2742(3) 0.5889(15) 0.604(13) Uani 1 1 d DG U
C39 C -0.1743(9) 0.2720(3) 0.6327(12) 0.604(13) Uani 1 1 d G U
H39 H -0.176274 0.275404 0.679612 0.725 Uiso 1 1 calc R .
C41 C -0.2717(13) 0.2839(13) 0.613(4) 0.75(7) Uiso 1 1 d D .
C42 C -0.0615(7) 0.2819(3) 0.4412(13) 0.162(9) Uani 1 1 d . .
C43 C -0.0627(6) 0.2839(2) 0.3716(11) 0.149(8) Uani 1 1 d . .
H43 H -0.047173 0.274283 0.343751 0.179 Uiso 1 1 calc R .
C44 C -0.0866(6) 0.3001(2) 0.3420(9) 0.136(6) Uani 1 1 d . .
H44 H -0.087643 0.301266 0.293507 0.163 Uiso 1 1 calc R .
C45 C -0.1097(6) 0.3151(2) 0.3816(8) 0.117(5) Uani 1 1 d . .
C46 C -0.1085(6) 0.3135(2) 0.4496(8) 0.128(6) Uani 1 1 d . .
H46 H -0.124957 0.322960 0.477269 0.153 Uiso 1 1 calc R .
C47 C -0.0820(7) 0.2973(3) 0.4795(10) 0.159(8) Uani 1 1 d . .
H47 H -0.077820 0.296753 0.527949 0.191 Uiso 1 1 calc R .
C48 C -0.1437(6) 0.33119(19) 0.3467(7) 0.109(5) Uani 1 1 d . .
C49 C 0.1461(5) 0.3753(2) 0.4423(5) 0.074(3) Uani 1 1 d . .
C50 C 0.1096(5) 0.3764(2) 0.5027(5) 0.085(4) Uani 1 1 d . .
C51 C 0.1147(5) 0.3928(2) 0.5434(5) 0.089(4) Uani 1 1 d . .
H51 H 0.139453 0.402729 0.531919 0.106 Uiso 1 1 calc R .
C52 C 0.0845(5) 0.3946(3) 0.5993(5) 0.111(5) Uani 1 1 d . .
H52 H 0.086030 0.406140 0.625748 0.133 Uiso 1 1 calc R .
C53 C 0.0517(5) 0.3796(3) 0.6176(6) 0.120(6) Uani 1 1 d . .
C54 C 0.0449(5) 0.3621(3) 0.5773(6) 0.109(5) Uani 1 1 d . .
H54 H 0.021488 0.351990 0.590715 0.131 Uiso 1 1 calc R .
C55 C 0.0744(5) 0.3609(2) 0.5180(5) 0.086(4) Uani 1 1 d . .
H55 H 0.071117 0.349963 0.488700 0.103 Uiso 1 1 calc R .
C56 C 0.0240(5) 0.3800(3) 0.6879(6) 0.143(7) Uani 1 1 d . .
C57 C 0.0577(5) 0.3804(3) 0.7462(5) 0.155(8) Uani 1 1 d . .
C58 C 0.0326(5) 0.3811(3) 0.8092(6) 0.142(7) Uani 1 1 d . .
C59 C 0.0675(5) 0.3808(3) 0.8752(6) 0.116(6) Uani 1 1 d . .
C60 C 0.1009(5) 0.3654(3) 0.8915(5) 0.115(6) Uani 1 1 d . .
H60 H 0.101129 0.354287 0.863151 0.137 Uiso 1 1 calc R .
C61 C 0.1346(4) 0.3666(2) 0.9507(5) 0.100(5) Uani 1 1 d . .
H61 H 0.158364 0.356091 0.961742 0.120 Uiso 1 1 calc R .
C62 C 0.1343(5) 0.3821(2) 0.9927(5) 0.088(4) Uani 1 1 d . .
C63 C 0.0996(5) 0.3968(3) 0.9748(5) 0.109(5) Uani 1 1 d . .
H63 H 0.098544 0.407754 1.004136 0.131 Uiso 1 1 calc R .
C64 C 0.0658(5) 0.3968(3) 0.9165(7) 0.133(7) Uani 1 1 d . .
H64 H 0.042388 0.407413 0.905739 0.160 Uiso 1 1 calc R .
C65 C 0.1677(5) 0.3828(2) 1.0552(6) 0.075(3) Uani 1 1 d . .
C69 C 0.2292(3) 0.3799(3) 0.7320(7) 0.35(3) Uani 1 1 d D .
C70 C 0.2031(6) 0.3965(2) 0.7535(7) 0.32(2) Uani 1 1 d G .
H70 H 0.223560 0.407831 0.764457 0.388 Uiso 1 1 calc R .
C71 C 0.1469(6) 0.3966(2) 0.7589(5) 0.230(14) Uani 1 1 d G .
H71 H 0.129035 0.408000 0.773572 0.276 Uiso 1 1 calc R .
C66 C 0.1169(3) 0.3801(3) 0.7428(5) 0.194(12) Uani 1 1 d G .
C67 C 0.1431(5) 0.3635(2) 0.7213(5) 0.180(10) Uani 1 1 d G .
H67 H 0.122592 0.352222 0.710278 0.216 Uiso 1 1 calc R .
C68 C 0.1992(5) 0.3634(2) 0.7159(6) 0.236(15) Uani 1 1 d G .
H68 H 0.217117 0.352053 0.701162 0.283 Uiso 1 1 calc R .
C72 C 0.2967(7) 0.3814(5) 0.7221(13) 0.201(10) Uiso 1 1 d D .
C73 C 0.3049(7) 0.3614(4) 0.4740(8) 0.145(8) Uani 1 1 d . .
C74 C 0.3136(9) 0.3564(3) 0.5507(12) 0.191(9) Uiso 1 1 d . .
C75 C 0.1894(7) 0.4305(2) 0.3433(13) 0.142(8) Uani 1 1 d . .
C76 C 0.1723(12) 0.4503(3) 0.3725(18) 0.305(17) Uani 1 1 d . .
C77 C 0.3546(7) 0.3682(2) 0.0830(6) 0.104(4) Uani 1 1 d . .
C78 C 0.3980(7) 0.3647(3) 0.0302(8) 0.175(9) Uani 1 1 d . .
C79 C 0.3421(5) 0.41968(17) 0.1048(7) 0.084(4) Uani 1 1 d . .
C80 C 0.3756(4) 0.43559(16) 0.0814(5) 0.068(3) Uani 1 1 d . .
C81 C 0.3969(5) 0.44778(16) 0.1271(6) 0.082(3) Uani 1 1 d . .
H81 H 0.391098 0.445395 0.174094 0.098 Uiso 1 1 calc R .
C82 C 0.4279(4) 0.46429(16) 0.1094(7) 0.083(4) Uani 1 1 d . .
H82 H 0.441758 0.473001 0.143367 0.099 Uiso 1 1 calc R .
C83 C 0.4371(4) 0.46710(17) 0.0405(7) 0.080(4) Uani 1 1 d . .
C84 C 0.4157(6) 0.4548(2) -0.0076(8) 0.108(5) Uani 1 1 d . .
H84 H 0.421821 0.456885 -0.054725 0.130 Uiso 1 1 calc R .
C85 C 0.3839(6) 0.4387(2) 0.0132(8) 0.118(5) Uani 1 1 d . .
H85 H 0.368434 0.430133 -0.020161 0.141 Uiso 1 1 calc R .
C86 C 0.4703(4) 0.48372(15) 0.0189(6) 0.083(4) Uani 1 1 d . .
C87 C 0.5265(4) 0.48417(15) 0.0311(6) 0.077(3) Uani 1 1 d . .
C88 C 0.5558(4) 0.50021(16) 0.0128(7) 0.092(4) Uani 1 1 d . .
C89 C 0.5555(4) 0.46661(15) 0.0608(6) 0.069(3) Uani 1 1 d . .
C90 C 0.5616(5) 0.46441(17) 0.1302(7) 0.094(4) Uani 1 1 d . .
H90 H 0.545962 0.473394 0.160565 0.113 Uiso 1 1 calc R .
C91 C 0.5912(5) 0.44865(18) 0.1550(7) 0.092(4) Uani 1 1 d . .
H91 H 0.594332 0.446658 0.203040 0.110 Uiso 1 1 calc R .
C92 C 0.6161(4) 0.43593(15) 0.1129(6) 0.070(3) Uani 1 1 d . .
C93 C 0.6113(5) 0.43903(18) 0.0448(7) 0.092(4) Uani 1 1 d . .
H93 H 0.629448 0.430645 0.014708 0.110 Uiso 1 1 calc R .
C94 C 0.5806(5) 0.45407(17) 0.0180(6) 0.086(4) Uani 1 1 d . .
H94 H 0.576962 0.455728 -0.030220 0.103 Uiso 1 1 calc R .
C95 C 0.6494(5) 0.41968(16) 0.1398(6) 0.075(3) Uani 1 1 d . .
C99 C 0.7269(3) 0.49947(16) 0.0558(8) 0.192(5) Uani 1 1 d . .
C100 C 0.7067(4) 0.49557(17) -0.0101(7) 0.192(5) Uani 1 1 d G .
H100 H 0.730988 0.492579 -0.045269 0.230 Uiso 1 1 calc R .
C101 C 0.6510(5) 0.49603(17) -0.0245(6) 0.192(5) Uani 1 1 d G .
H101 H 0.637215 0.493356 -0.069498 0.230 Uiso 1 1 calc R .
C96 C 0.6155(3) 0.50040(16) 0.0270(8) 0.192(5) Uani 1 1 d G .
C97 C 0.6357(4) 0.50430(17) 0.0929(7) 0.192(5) Uani 1 1 d G .
H97 H 0.611434 0.507290 0.128075 0.230 Uiso 1 1 calc R .
C98 C 0.6914(5) 0.50384(17) 0.1073(6) 0.192(5) Uani 1 1 d G .
H98 H 0.705207 0.506514 0.152305 0.230 Uiso 1 1 calc R .
C102 C 0.8066(10) 0.5007(3) 0.0772(16) 0.176(8) Uiso 1 1 d . .
O44 O 0.0067(8) 0.3394(3) 0.3161(11) 0.316(12) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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 Zr3 59.82(3) . .
Zr2 Zr1 Zr4 59.54(2) . .
Zr2 Zr1 Zr6 88.85(3) . .
Zr3 Zr1 Zr4 89.86(3) . .
Zr6 Zr1 Zr3 59.59(3) . .
Zr6 Zr1 Zr4 59.56(2) . .
O3 Zr1 Zr2 81.74(15) . .
O3 Zr1 Zr3 32.15(15) . .
O3 Zr1 Zr4 81.25(15) . .
O3 Zr1 Zr6 30.55(16) . .
O3 Zr1 O6 68.9(2) . .
O3 Zr1 O7 71.2(2) . .
O3 Zr1 O8 92.9(2) . .
O3 Zr1 O13 145.0(3) . .
O3 Zr1 O14 96.3(3) . .
O3 Zr1 O16 143.5(3) . 2
O3 Zr1 O27 80.3(2) . .
O6 Zr1 Zr2 40.69(15) . .
O6 Zr1 Zr3 36.81(18) . .
O6 Zr1 Zr4 96.34(15) . .
O6 Zr1 Zr6 93.60(17) . .
O6 Zr1 O7 122.4(2) . .
O6 Zr1 O16 74.7(3) . 2
O7 Zr1 Zr2 94.38(15) . .
O7 Zr1 Zr3 96.87(15) . .
O7 Zr1 Zr4 37.46(15) . .
O7 Zr1 Zr6 40.78(15) . .
O8 Zr1 Zr2 33.18(15) . .
O8 Zr1 Zr3 84.53(16) . .
O8 Zr1 Zr4 31.09(14) . .
O8 Zr1 Zr6 82.76(14) . .
O8 Zr1 O6 73.8(2) . .
O8 Zr1 O7 68.5(2) . .
O8 Zr1 O13 92.7(3) . .
O8 Zr1 O14 145.9(3) . .
O8 Zr1 O16 78.8(2) . 2
O8 Zr1 O27 142.4(2) . .
O13 Zr1 Zr2 119.0(2) . .
O13 Zr1 Zr3 175.5(2) . .
O13 Zr1 Zr4 86.0(2) . .
O13 Zr1 Zr6 116.6(2) . .
O13 Zr1 O6 145.4(3) . .
O13 Zr1 O7 78.8(3) . .
O13 Zr1 O16 71.4(3) . 2
O13 Zr1 O27 74.4(3) . .
O14 Zr1 Zr2 116.3(2) . .
O14 Zr1 Zr3 86.0(2) . .
O14 Zr1 Zr4 175.4(2) . .
O14 Zr1 Zr6 119.6(3) . .
O14 Zr1 O6 79.1(3) . .
O14 Zr1 O7 145.3(3) . .
O14 Zr1 O13 98.2(3) . .
O14 Zr1 O16 74.3(3) . 2
O14 Zr1 O27 71.7(3) . .
O16 Zr1 Zr2 71.94(18) 2 .
O16 Zr1 Zr3 111.4(2) 2 .
O16 Zr1 Zr4 105.3(2) 2 .
O16 Zr1 Zr6 160.33(18) 2 .
O16 Zr1 O7 134.2(3) 2 .
O27 Zr1 Zr2 161.10(18) . .
O27 Zr1 Zr3 105.78(18) . .
O27 Zr1 Zr4 111.59(19) . .
O27 Zr1 Zr6 72.65(18) . .
O27 Zr1 O6 134.4(3) . .
O27 Zr1 O7 74.3(2) . .
O27 Zr1 O16 126.8(3) . 2
Zr1 Zr2 Zr3 60.43(3) . .
Zr4 Zr2 Zr1 60.73(2) . .
Zr4 Zr2 Zr3 90.90(3) . .
Zr5 Zr2 Zr1 91.40(3) . .
Zr5 Zr2 Zr3 60.80(3) . .
Zr5 Zr2 Zr4 60.69(2) . .
O2 Zr2 Zr1 83.95(15) . .
O2 Zr2 Zr3 31.99(15) . .
O2 Zr2 Zr4 84.26(15) . .
O2 Zr2 Zr5 32.71(15) . .
O2 Zr2 O5 71.3(2) . .
O2 Zr2 O6 69.6(2) . .
O2 Zr2 O8 95.7(2) . .
O2 Zr2 O17 143.6(3) . 2
O2 Zr2 O20 85.5(3) . 8
O2 Zr2 O31 143.0(2) . 1_554
O2 Zr2 O41 86.2(2) . .
O5 Zr2 Zr1 96.55(14) . .
O5 Zr2 Zr3 96.13(14) . .
O5 Zr2 Zr4 39.16(15) . .
O5 Zr2 Zr5 38.68(14) . .
O5 Zr2 O6 122.3(2) . .
O6 Zr2 Zr1 39.29(16) . .
O6 Zr2 Zr3 37.64(18) . .
O6 Zr2 Zr4 96.20(15) . .
O6 Zr2 Zr5 95.39(17) . .
O8 Zr2 Zr1 32.63(15) . .
O8 Zr2 Zr3 84.66(15) . .
O8 Zr2 Zr4 32.59(14) . .
O8 Zr2 Zr5 85.04(14) . .
O8 Zr2 O5 71.7(2) . .
O8 Zr2 O6 71.8(2) . .
O8 Zr2 O17 83.3(2) . 2
O8 Zr2 O20 142.3(3) . 8
O8 Zr2 O31 81.9(2) . 1_554
O8 Zr2 O41 144.0(3) . .
O17 Zr2 Zr1 75.76(18) 2 .
O17 Zr2 Zr3 112.3(2) 2 .
O17 Zr2 Zr4 110.4(2) 2 .
O17 Zr2 Zr5 167.09(18) 2 .
O17 Zr2 O5 140.1(3) 2 .
O17 Zr2 O6 75.6(3) 2 .
O17 Zr2 O31 73.1(3) 2 1_554
O20 Zr2 Zr1 110.9(3) 8 .
O20 Zr2 Zr3 76.5(3) 8 .
O20 Zr2 Zr4 167.4(3) 8 .
O20 Zr2 Zr5 112.4(3) 8 .
O20 Zr2 O5 141.9(3) 8 .
O20 Zr2 O6 73.3(3) 8 .
O20 Zr2 O17 74.3(3) 8 2
O20 Zr2 O31 118.6(4) 8 1_554
O20 Zr2 O41 73.7(3) 8 .
O31 Zr2 Zr1 109.42(19) 1_554 .
O31 Zr2 Zr3 164.8(2) 1_554 .
O31 Zr2 Zr4 73.9(2) 1_554 .
O31 Zr2 Zr5 110.76(18) 1_554 .
O31 Zr2 O5 72.9(2) 1_554 .
O31 Zr2 O6 141.0(2) 1_554 .
O41 Zr2 Zr1 168.68(18) . .
O41 Zr2 Zr3 112.3(2) . .
O41 Zr2 Zr4 112.8(2) . .
O41 Zr2 Zr5 77.29(18) . .
O41 Zr2 O5 75.0(2) . .
O41 Zr2 O6 140.2(3) . .
O41 Zr2 O17 115.6(3) . 2
O41 Zr2 O31 75.7(3) . 1_554
Zr1 Zr3 Zr5 90.14(3) . .
Zr2 Zr3 Zr1 59.75(3) . .
Zr2 Zr3 Zr5 59.32(2) . .
Zr6 Zr3 Zr1 60.20(2) . .
Zr6 Zr3 Zr2 89.16(3) . .
Zr6 Zr3 Zr5 59.93(2) . .
O1 Zr3 Zr1 98.20(15) . .
O1 Zr3 Zr2 95.97(14) . .
O1 Zr3 Zr5 39.16(14) . .
O1 Zr3 Zr6 41.07(15) . .
O1 Zr3 O21 132.8(2) . 8
O1 Zr3 O39 76.6(3) . .
O2 Zr3 Zr1 83.38(15) . .
O2 Zr3 Zr2 32.05(15) . .
O2 Zr3 Zr5 31.29(15) . .
O2 Zr3 Zr6 82.61(15) . .
O2 Zr3 O1 70.4(2) . .
O2 Zr3 O3 92.0(2) . .
O2 Zr3 O6 72.3(2) . .
O2 Zr3 O9 146.4(3) . .
O2 Zr3 O21 77.2(3) . 8
O2 Zr3 O23 98.4(3) . 7_556
O2 Zr3 O39 147.1(3) . .
O3 Zr3 Zr1 31.73(15) . .
O3 Zr3 Zr2 81.38(15) . .
O3 Zr3 Zr5 81.85(15) . .
O3 Zr3 Zr6 31.47(15) . .
O3 Zr3 O1 72.4(2) . .
O3 Zr3 O6 69.7(2) . .
O3 Zr3 O9 96.8(3) . .
O3 Zr3 O21 143.0(3) . 8
O3 Zr3 O23 143.2(3) . 7_556
O3 Zr3 O39 77.3(3) . .
O6 Zr3 Zr1 38.07(16) . .
O6 Zr3 Zr2 40.32(15) . .
O6 Zr3 Zr5 96.44(15) . .
O6 Zr3 Zr6 95.36(16) . .
O6 Zr3 O1 124.8(2) . .
O6 Zr3 O9 80.5(3) . .
O6 Zr3 O21 73.3(3) . 8
O6 Zr3 O39 129.5(3) . .
O9 Zr3 Zr1 87.3(3) . .
O9 Zr3 Zr2 117.8(3) . .
O9 Zr3 Zr5 176.9(3) . .
O9 Zr3 Zr6 119.9(3) . .
O9 Zr3 O1 143.0(3) . .
O9 Zr3 O21 76.4(3) . 8
O9 Zr3 O39 66.4(4) . .
O21 Zr3 Zr1 111.3(2) 8 .
O21 Zr3 Zr2 70.7(2) 8 .
O21 Zr3 Zr5 103.04(19) 8 .
O21 Zr3 Zr6 159.1(2) 8 .
O23 Zr3 Zr1 174.9(2) 7_556 .
O23 Zr3 Zr2 123.7(2) 7_556 .
O23 Zr3 Zr5 89.0(2) 7_556 .
O23 Zr3 Zr6 115.1(2) 7_556 .
O23 Zr3 O1 78.0(3) 7_556 .
O23 Zr3 O6 147.1(3) 7_556 .
O23 Zr3 O9 93.8(3) 7_556 .
O23 Zr3 O21 73.8(3) 7_556 8
O23 Zr3 O39 74.8(4) 7_556 .
O39 Zr3 Zr1 101.1(3) . .
O39 Zr3 Zr2 158.7(2) . .
O39 Zr3 Zr5 115.8(3) . .
O39 Zr3 Zr6 72.0(3) . .
O39 Zr3 O21 128.8(3) . 8
Zr2 Zr4 Zr1 59.73(2) . .
Zr2 Zr4 Zr5 59.50(2) . .
Zr2 Zr4 Zr6 89.24(3) . .
Zr5 Zr4 Zr1 90.13(3) . .
Zr6 Zr4 Zr1 60.05(2) . .
Zr6 Zr4 Zr5 59.99(2) . .
O4 Zr4 Zr1 83.85(15) . .
O4 Zr4 Zr2 83.16(15) . .
O4 Zr4 Zr5 32.29(15) . .
O4 Zr4 Zr6 32.12(15) . .
O4 Zr4 O5 69.9(2) . .
O4 Zr4 O7 72.9(2) . .
O4 Zr4 O11 92.2(3) . .
O4 Zr4 O12 143.5(3) . .
O4 Zr4 O30 145.2(3) . 1_554
O4 Zr4 O42 79.4(3) . .
O5 Zr4 Zr1 96.43(14) . .
O5 Zr4 Zr2 40.07(14) . .
O5 Zr4 Zr5 37.59(14) . .
O5 Zr4 Zr6 94.76(14) . .
O5 Zr4 O42 135.1(3) . .
O7 Zr4 Zr1 38.85(14) . .
O7 Zr4 Zr2 95.86(15) . .
O7 Zr4 Zr5 97.61(16) . .
O7 Zr4 Zr6 40.81(15) . .
O7 Zr4 O5 124.0(2) . .
O7 Zr4 O30 133.4(2) . 1_554
O7 Zr4 O42 73.7(3) . .
O8 Zr4 Zr1 31.21(14) . .
O8 Zr4 Zr2 33.26(14) . .
O8 Zr4 Zr5 84.48(16) . .
O8 Zr4 Zr6 83.30(15) . .
O8 Zr4 O4 95.2(2) . .
O8 Zr4 O5 73.3(2) . .
O8 Zr4 O7 70.1(2) . .
O8 Zr4 O11 148.2(3) . .
O8 Zr4 O12 96.6(4) . .
O8 Zr4 O30 78.5(3) . 1_554
O8 Zr4 O42 143.3(3) . .
O11 Zr4 Zr1 175.6(2) . .
O11 Zr4 Zr2 118.0(2) . .
O11 Zr4 Zr5 85.5(2) . .
O11 Zr4 Zr6 117.0(2) . .
O11 Zr4 O5 80.4(3) . .
O11 Zr4 O7 141.4(3) . .
O11 Zr4 O12 95.5(4) . .
O11 Zr4 O30 77.8(3) . 1_554
O11 Zr4 O42 68.5(4) . .
O12 Zr4 Zr1 88.8(3) . .
O12 Zr4 Zr2 123.1(3) . .
O12 Zr4 Zr5 175.8(2) . .
O12 Zr4 Zr6 116.1(2) . .
O12 Zr4 O5 146.6(3) . .
O12 Zr4 O7 79.0(3) . .
O12 Zr4 O30 71.2(3) . 1_554
O12 Zr4 O42 70.6(4) . .
O30 Zr4 Zr1 104.4(2) 1_554 .
O30 Zr4 Zr2 72.9(2) 1_554 .
O30 Zr4 Zr5 113.0(2) 1_554 .
O30 Zr4 Zr6 161.2(2) 1_554 .
O30 Zr4 O5 75.5(2) 1_554 .
O30 Zr4 O42 125.2(4) 1_554 .
O42 Zr4 Zr1 112.4(3) . .
O42 Zr4 Zr2 161.7(3) . .
O42 Zr4 Zr5 106.2(3) . .
O42 Zr4 Zr6 73.0(3) . .
Zr2 Zr5 Zr3 59.88(3) . .
Zr2 Zr5 Zr4 59.81(2) . .
Zr2 Zr5 Zr6 89.27(3) . .
Zr4 Zr5 Zr3 89.86(3) . .
Zr6 Zr5 Zr3 59.57(2) . .
Zr6 Zr5 Zr4 59.75(2) . .
O1 Zr5 Zr2 95.61(14) . .
O1 Zr5 Zr3 38.19(13) . .
O1 Zr5 Zr4 97.51(15) . .
O1 Zr5 Zr6 41.01(14) . .
O1 Zr5 O40 129.2(2) . .
O2 Zr5 Zr2 32.66(16) . .
O2 Zr5 Zr3 31.18(15) . .
O2 Zr5 Zr4 83.42(16) . .
O2 Zr5 Zr6 82.19(15) . .
O2 Zr5 O1 69.4(2) . .
O2 Zr5 O4 93.8(2) . .
O2 Zr5 O5 72.7(2) . .
O2 Zr5 O10 94.7(3) . .
O2 Zr5 O32 142.7(3) . .
O2 Zr5 O34 144.2(2) . 2_655
O2 Zr5 O40 76.3(2) . .
O4 Zr5 Zr2 83.07(14) . .
O4 Zr5 Zr3 83.44(15) . .
O4 Zr5 Zr4 31.81(14) . .
O4 Zr5 Zr6 32.26(15) . .
O4 Zr5 O1 73.3(2) . .
O4 Zr5 O5 69.9(2) . .
O4 Zr5 O10 143.4(2) . .
O4 Zr5 O32 97.3(3) . .
O4 Zr5 O34 77.4(2) . 2_655
O4 Zr5 O40 146.5(2) . .
O5 Zr5 Zr2 40.16(14) . .
O5 Zr5 Zr3 96.60(14) . .
O5 Zr5 Zr4 38.13(15) . .
O5 Zr5 Zr6 95.02(15) . .
O5 Zr5 O1 124.1(2) . .
O5 Zr5 O10 146.2(3) . .
O5 Zr5 O34 132.6(2) . 2_655
O5 Zr5 O40 76.6(2) . .
O10 Zr5 Zr2 120.6(2) . .
O10 Zr5 Zr3 85.8(2) . .
O10 Zr5 Zr4 174.2(2) . .
O10 Zr5 Zr6 114.62(19) . .
O10 Zr5 O1 76.7(2) . .
O10 Zr5 O40 70.0(3) . .
O32 Zr5 Zr2 114.07(19) . .
O32 Zr5 Zr3 173.8(2) . .
O32 Zr5 Zr4 87.7(2) . .
O32 Zr5 Zr6 123.4(2) . .
O32 Zr5 O1 147.8(2) . .
O32 Zr5 O5 78.0(2) . .
O32 Zr5 O10 97.0(3) . .
O32 Zr5 O34 73.0(3) . 2_655
O32 Zr5 O40 74.9(3) . .
O34 Zr5 Zr2 160.04(19) 2_655 .
O34 Zr5 Zr3 113.09(19) 2_655 .
O34 Zr5 Zr4 103.4(2) 2_655 .
O34 Zr5 Zr6 71.98(18) 2_655 .
O34 Zr5 O1 74.9(2) 2_655 .
O34 Zr5 O10 75.0(3) 2_655 .
O34 Zr5 O40 128.3(3) 2_655 .
O40 Zr5 Zr2 71.33(18) . .
O40 Zr5 Zr3 101.08(19) . .
O40 Zr5 Zr4 114.69(19) . .
O40 Zr5 Zr6 158.34(18) . .
Zr3 Zr6 Zr1 60.21(3) . .
Zr3 Zr6 Zr4 90.71(3) . .
Zr3 Zr6 Zr5 60.50(2) . .
Zr4 Zr6 Zr1 60.38(2) . .
Zr4 Zr6 Zr5 60.26(2) . .
Zr5 Zr6 Zr1 90.48(2) . .
O1 Zr6 Zr1 96.36(14) . .
O1 Zr6 Zr3 39.07(13) . .
O1 Zr6 Zr4 97.08(13) . .
O1 Zr6 Zr5 40.01(13) . .
O3 Zr6 Zr1 31.01(16) . .
O3 Zr6 Zr3 32.36(16) . .
O3 Zr6 Zr4 82.35(16) . .
O3 Zr6 Zr5 83.03(15) . .
O3 Zr6 O1 71.3(2) . .
O3 Zr6 O4 93.8(2) . .
O3 Zr6 O7 70.6(2) . .
O3 Zr6 O26 84.1(2) . .
O3 Zr6 O35 142.3(3) . 2_655
O3 Zr6 O38 86.2(3) . .
O3 Zr6 O43 144.8(3) . .
O4 Zr6 Zr1 84.06(14) . .
O4 Zr6 Zr3 84.59(16) . .
O4 Zr6 Zr4 32.00(15) . .
O4 Zr6 Zr5 32.63(15) . .
O4 Zr6 O1 72.6(2) . .
O4 Zr6 O7 70.3(2) . .
O4 Zr6 O26 141.6(2) . .
O4 Zr6 O35 83.8(2) . 2_655
O4 Zr6 O38 144.8(3) . .
O4 Zr6 O43 85.9(3) . .
O7 Zr6 Zr1 39.71(14) . .
O7 Zr6 Zr3 96.48(14) . .
O7 Zr6 Zr4 38.31(15) . .
O7 Zr6 Zr5 95.55(15) . .
O7 Zr6 O1 123.8(2) . .
O26 Zr6 Zr1 74.54(18) . .
O26 Zr6 Zr3 110.4(2) . .
O26 Zr6 Zr4 110.38(19) . .
O26 Zr6 Zr5 165.01(18) . .
O26 Zr6 O1 140.2(2) . .
O26 Zr6 O7 72.9(2) . .
O26 Zr6 O35 120.1(3) . 2_655
O26 Zr6 O38 73.5(3) . .
O26 Zr6 O43 75.0(3) . .
O35 Zr6 Zr1 165.32(19) 2_655 .
O35 Zr6 Zr3 110.32(19) 2_655 .
O35 Zr6 Zr4 111.0(2) 2_655 .
O35 Zr6 Zr5 74.85(19) 2_655 .
O35 Zr6 O1 72.1(2) 2_655 .
O35 Zr6 O7 140.7(3) 2_655 .
O38 Zr6 Zr1 110.8(2) . .
O38 Zr6 Zr3 76.7(2) . .
O38 Zr6 Zr4 167.3(2) . .
O38 Zr6 Zr5 113.1(2) . .
O38 Zr6 O1 74.1(2) . .
O38 Zr6 O7 140.7(3) . .
O38 Zr6 O35 75.3(3) . 2_655
O43 Zr6 Zr1 114.5(2) . .
O43 Zr6 Zr3 169.6(3) . .
O43 Zr6 Zr4 78.9(3) . .
O43 Zr6 Zr5 112.2(2) . .
O43 Zr6 O1 140.3(3) . .
O43 Zr6 O7 76.2(3) . .
O43 Zr6 O35 72.8(3) . 2_655
O43 Zr6 O38 113.7(4) . .
Zr3 O1 Zr5 102.6(2) . .
Zr3 O1 Zr6 99.9(2) . .
Zr5 O1 Zr6 99.0(2) . .
Zr2 O2 Zr5 114.6(3) . .
Zr3 O2 Zr2 116.0(3) . .
Zr3 O2 Zr5 117.5(3) . .
Zr1 O3 Zr3 116.1(3) . .
Zr6 O3 Zr1 118.4(3) . .
Zr6 O3 Zr3 116.2(3) . .
Zr4 O4 Zr5 115.9(2) . .
Zr4 O4 Zr6 115.9(2) . .
Zr6 O4 Zr5 115.1(3) . .
Zr4 O5 Zr2 100.8(2) . .
Zr5 O5 Zr2 101.2(2) . .
Zr5 O5 Zr4 104.3(2) . .
Zr1 O6 Zr2 100.0(2) . .
Zr3 O6 Zr1 105.1(3) . .
Zr3 O6 Zr2 102.0(2) . .
Zr1 O7 Zr6 99.5(2) . .
Zr4 O7 Zr1 103.7(2) . .
Zr4 O7 Zr6 100.9(2) . .
Zr1 O8 Zr2 114.2(3) . .
Zr4 O8 Zr1 117.7(2) . .
Zr4 O8 Zr2 114.1(2) . .
C1 O14 Zr1 128.1(11) . .
C48 O16 Zr1 130.6(7) . 2
C48 O17 Zr2 130.9(7) . 2
C34 O20 Zr2 133.5(11) . 8_456
C34 O21 Zr3 129.0(9) . 8_456
C27 O23 Zr3 131.9(12) . 7_556
C49 O26 Zr6 134.1(7) . .
C49 O27 Zr1 131.5(6) . .
C65 O30 Zr4 134.3(7) . 1_556
C65 O31 Zr2 132.5(7) . 1_556
C79 O32 Zr5 136.5(7) . .
C95 O34 Zr5 134.7(7) . 2_655
C95 O35 Zr6 131.9(6) . 2_655
C73 O38 Zr6 127.3(10) . .
C73 O39 Zr3 134.5(11) . .
C77 O40 Zr5 131.9(8) . .
C77 O41 Zr2 129.4(7) . .
C75 O42 Zr4 128.5(9) . .
C75 O43 Zr6 130.6(11) . .
O14 C1 C2 108(2) . .
O15 C1 O14 133.7(17) . .
O15 C1 C2 119(2) . .
C3 C2 C1 120(2) . .
C3 C2 C7 125.1(16) . .
C7 C2 C1 114.5(19) . .
C2 C3 C4 118(2) . .
C3 C4 C5 119(2) . .
C4 C5 C8 118(2) . .
C6 C5 C4 122.0(16) . .
C6 C5 C8 120(2) . .
C5 C6 C7 116(2) . .
C2 C7 C6 119(2) . .
C9 C8 C5 122.8(15) . .
C13 C8 C5 117.8(14) . .
C13 C8 C9 119.2(14) . .
C8 C9 C14 119.6(15) . .
C10 C9 C8 120.2(15) . .
C10 C9 C14 119.7(13) . .
C9 C10 C21 117.3(15) . .
C11 C10 C9 121.1(12) . .
C11 C10 C21 121.7(13) . .
C10 C11 C12 119.0(12) . .
C10 C11 C28 118.3(13) . .
C12 C11 C28 122.7(14) . .
C11 C12 C13 122.0(14) . .
C11 C12 C35 117.9(13) . .
C13 C12 C35 119.9(14) . .
C8 C13 C12 118.5(13) . .
C8 C13 C42 120.0(14) . .
C12 C13 C42 120.2(14) . .
C14 C15 C16 120.0 . .
C15 C14 C9 114.8(16) . .
C15 C14 C19 120.0 . .
C19 C14 C9 125.2(16) . .
C14 C19 C18 120.0 . .
C17 C18 C19 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 C20 106(4) . .
C16 C17 C20 131(4) . .
C17 C16 C15 120.0 . .
O24 C20 O25 114(6) . .
O24 C20 C17 123(7) . .
C17 C20 O25 98(4) . .
C22 C21 C10 118.2(17) . .
C26 C21 C10 121.9(17) . .
C26 C21 C22 119.6(15) . .
C21 C22 C23 118.0(16) . .
C24 C23 C22 120.2(14) . .
C23 C24 C27 117.7(15) . .
C25 C24 C23 122.7(15) . .
C25 C24 C27 119.5(18) . .
C24 C25 C26 114.9(17) . .
C21 C26 C25 124.3(16) . .
O22 C27 C24 116.1(17) . .
O23 C27 O22 130.2(19) . .
O23 C27 C24 113(2) . .
C11 C28 C29 120.9(19) . .
C11 C28 C33 118.0(19) . .
C29 C28 C33 121.1(15) . .
C30 C29 C28 116.9(19) . .
C29 C30 C31 122.8(18) . .
C30 C31 C34 126.9(16) . .
C32 C31 C30 119.1(14) . .
C32 C31 C34 111.4(19) . .
C31 C32 C33 121(2) . .
C32 C33 C28 118.6(19) . .
O20 C34 O21 127.2(14) . .
O20 C34 C31 125.0(18) . .
O21 C34 C31 107.5(18) . .
C35 C40 C39 120.0 . .
C40 C35 C12 117(2) . .
C36 C35 C12 123(2) . .
C36 C35 C40 120.0 . .
C37 C36 C35 120.0 . .
C38 C37 C36 120.0 . .
C37 C38 C41 118(3) . .
C39 C38 C37 120.0 . .
C39 C38 C41 122(3) . .
C38 C39 C40 120.0 . .
O18 C41 O19 141(5) . .
O18 C41 C38 110(3) . .
O19 C41 C38 107(3) . .
C43 C42 C13 122(2) . .
C43 C42 C47 117.1(14) . .
C47 C42 C13 120(2) . .
C42 C43 C44 120(2) . .
C43 C44 C45 122.3(17) . .
C44 C45 C48 120.5(14) . .
C46 C45 C44 118.9(14) . .
C46 C45 C48 119.8(14) . .
C45 C46 C47 118.2(17) . .
C42 C47 C46 123.4(19) . .
O16 C48 C45 114.8(12) . .
O17 C48 O16 129.4(10) . .
O17 C48 C45 115.5(11) . .
O26 C49 O27 126.7(9) . .
O26 C49 C50 117.9(11) . .
O27 C49 C50 115.4(11) . .
C51 C50 C49 116.5(12) . .
C51 C50 C55 122.8(11) . .
C55 C50 C49 120.6(12) . .
C52 C51 C50 119.9(13) . .
C51 C52 C53 119.2(14) . .
C52 C53 C54 123.2(11) . .
C52 C53 C56 120.1(16) . .
C54 C53 C56 116.4(16) . .
C55 C54 C53 116.7(13) . .
C54 C55 C50 118.0(13) . .
C57 C56 C53 117.4(10) . .
C57 C56 C58 122.1(10) . 2_556
C58 C56 C53 120.4(10) 2_556 .
C56 C57 C58 117.1(11) . .
C56 C57 C66 122.0(9) . .
C58 C57 C66 120.9(10) . .
C56 C58 C59 119.8(10) 2_556 .
C57 C58 C56 120.4(10) . 2_556
C57 C58 C59 119.4(11) . .
C60 C59 C58 121.3(16) . .
C64 C59 C58 117.4(16) . .
C64 C59 C60 121.3(13) . .
C59 C60 C61 118.7(15) . .
C62 C61 C60 121.8(15) . .
C61 C62 C63 117.0(11) . .
C61 C62 C65 121.4(15) . .
C63 C62 C65 121.6(14) . .
C62 C63 C64 124.3(16) . .
C59 C64 C63 116.9(16) . .
O30 C65 O31 123.8(10) . .
O30 C65 C62 121.2(13) . .
O31 C65 C62 114.9(13) . .
C70 C69 C68 120.0 . .
C70 C69 C72 117.1(16) . .
C68 C69 C72 122.8(16) . .
C69 C70 C71 120.0 . .
C66 C71 C70 120.0 . .
C71 C66 C57 120.2(14) . .
C67 C66 C57 119.8(14) . .
C67 C66 C71 120.0 . .
C66 C67 C68 120.0 . .
C67 C68 C69 120.0 . .
O28 C72 O29 153(2) . .
O28 C72 C69 106(2) . .
O29 C72 C69 100.5(19) . .
O38 C73 C74 114(2) . .
O39 C73 O38 126.8(13) . .
O39 C73 C74 120(2) . .
O42 C75 C76 116(2) . .
O43 C75 O42 128.7(13) . .
O43 C75 C76 115(2) . .
O40 C77 C78 111.6(14) . .
O41 C77 O40 127.5(11) . .
O41 C77 C78 120.9(12) . .
O32 C79 O33 125.9(10) . .
O32 C79 C80 116.5(10) . .
O33 C79 C80 117.5(11) . .
C81 C80 C79 118.9(10) . .
C81 C80 C85 119.2(10) . .
C85 C80 C79 121.9(11) . .
C80 C81 C82 123.4(11) . .
C83 C82 C81 117.1(11) . .
C82 C83 C86 119.7(12) . .
C84 C83 C82 120.7(11) . .
C84 C83 C86 119.6(12) . .
C83 C84 C85 119.6(13) . .
C80 C85 C84 120.0(13) . .
C87 C86 C83 121.5(8) . .
C87 C86 C88 119.3(8) . 5_665
C88 C86 C83 119.2(9) 5_665 .
C86 C87 C89 119.9(8) . .
C88 C87 C86 120.0(9) . .
C88 C87 C89 120.0(9) . .
C86 C88 C96 120.3(9) 5_665 .
C87 C88 C86 120.8(9) . 5_665
C87 C88 C96 118.9(9) . .
C90 C89 C87 120.1(12) . .
C90 C89 C94 120.0(10) . .
C94 C89 C87 119.5(11) . .
C89 C90 C91 118.0(12) . .
C92 C91 C90 122.5(12) . .
C91 C92 C95 122.1(11) . .
C93 C92 C91 117.8(10) . .
C93 C92 C95 120.0(12) . .
C92 C93 C94 121.6(13) . .
C89 C94 C93 119.9(11) . .
O34 C95 C92 114.4(11) . .
O35 C95 O34 125.0(9) . .
O35 C95 C92 120.6(10) . .
C100 C99 C98 120.0 . .
C100 C99 C102 121.3(12) . .
C98 C99 C102 118.6(12) . .
C101 C100 C99 120.0 . .
C100 C101 C96 120.0 . .
C101 C96 C88 120.5(11) . .
C97 C96 C88 119.5(11) . .
C97 C96 C101 120.0 . .
C96 C97 C98 120.0 . .
C97 C98 C99 120.0 . .
O36 C102 C99 92(2) . .
O37 C102 O36 171(4) . .
O37 C102 C99 96(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr2 3.4925(11) .
Zr1 Zr3 3.5164(13) .
Zr1 Zr4 3.5275(12) .
Zr1 Zr6 3.5158(11) .
Zr1 O3 2.060(6) .
Zr1 O6 2.246(6) .
Zr1 O7 2.278(6) .
Zr1 O8 2.064(5) .
Zr1 O13 2.184(7) .
Zr1 O14 2.131(7) .
Zr1 O16 2.256(7) 2
Zr1 O27 2.244(7) .
Zr2 Zr3 3.4951(13) .
Zr2 Zr4 3.4858(12) .
Zr2 Zr5 3.4750(11) .
Zr2 O2 2.063(6) .
Zr2 O5 2.284(6) .
Zr2 O6 2.312(6) .
Zr2 O8 2.095(5) .
Zr2 O17 2.177(7) 2
Zr2 O20 2.148(9) 8
Zr2 O31 2.198(8) 1_554
Zr2 O41 2.167(7) .
Zr3 Zr5 3.5273(12) .
Zr3 Zr6 3.4942(12) .
Zr3 O1 2.235(5) .
Zr3 O2 2.059(6) .
Zr3 O3 2.084(6) .
Zr3 O6 2.182(7) .
Zr3 O9 2.202(8) .
Zr3 O21 2.345(9) 8
Zr3 O23 2.110(9) 7_556
Zr3 O39 2.252(10) .
Zr4 Zr5 3.5167(12) .
Zr4 Zr6 3.4985(12) .
Zr4 O4 2.061(5) .
Zr4 O5 2.241(6) .
Zr4 O7 2.208(6) .
Zr4 O8 2.057(5) .
Zr4 O11 2.172(8) .
Zr4 O12 2.201(9) .
Zr4 O30 2.229(7) 1_554
Zr4 O42 2.289(10) .
Zr5 Zr6 3.5071(11) .
Zr5 O1 2.283(5) .
Zr5 O2 2.066(5) .
Zr5 O4 2.088(5) .
Zr5 O5 2.214(6) .
Zr5 O10 2.231(7) .
Zr5 O32 2.110(7) .
Zr5 O34 2.222(7) 2_655
Zr5 O40 2.283(8) .
Zr6 O1 2.330(6) .
Zr6 O3 2.032(6) .
Zr6 O4 2.067(5) .
Zr6 O7 2.328(6) .
Zr6 O26 2.162(7) .
Zr6 O35 2.207(7) 2_655
Zr6 O38 2.191(9) .
Zr6 O43 2.162(8) .
O14 C1 1.42(3) .
O15 C1 1.31(3) .
O16 C48 1.293(13) .
O17 C48 1.206(14) .
O18 C41 1.32(2) .
O19 C41 1.33(2) .
O20 C34 1.13(2) .
O21 C34 1.367(19) .
O22 C27 1.33(3) .
O23 C27 1.22(2) .
O24 C20 1.23(8) .
O25 C20 1.56(8) .
O26 C49 1.241(13) .
O27 C49 1.305(13) .
O28 C72 1.31(3) .
O29 C72 1.34(3) .
O30 C65 1.251(14) .
O31 C65 1.277(13) .
O32 C79 1.254(13) .
O33 C79 1.261(13) .
O34 C95 1.300(12) .
O35 C95 1.248(12) .
O36 C102 1.17(3) .
O37 C102 1.14(3) .
O38 C73 1.35(2) .
O39 C73 1.25(2) .
O40 C77 1.318(15) .
O41 C77 1.241(16) .
O42 C75 1.46(2) .
O43 C75 1.22(2) .
C1 C2 1.64(2) .
C2 C3 1.33(2) .
C2 C7 1.44(2) .
C3 C4 1.39(2) .
C4 C5 1.49(3) .
C5 C6 1.40(3) .
C5 C8 1.50(2) .
C6 C7 1.45(2) .
C8 C9 1.408(18) .
C8 C13 1.394(19) .
C9 C10 1.390(19) .
C9 C14 1.526(19) .
C10 C11 1.357(19) .
C10 C21 1.452(19) .
C11 C12 1.387(18) .
C11 C28 1.43(2) .
C12 C13 1.398(18) .
C12 C35 1.523(18) .
C13 C42 1.47(2) .
C15 C14 1.3900 .
C15 C16 1.3900 .
C14 C19 1.3900 .
C19 C18 1.3900 .
C18 C17 1.3900 .
C17 C16 1.3900 .
C17 C20 1.51(2) .
C21 C22 1.40(2) .
C21 C26 1.35(2) .
C22 C23 1.420(18) .
C23 C24 1.416(19) .
C24 C25 1.355(19) .
C24 C27 1.55(2) .
C25 C26 1.45(2) .
C28 C29 1.45(3) .
C28 C33 1.47(3) .
C29 C30 1.43(2) .
C30 C31 1.45(2) .
C31 C32 1.40(3) .
C31 C34 1.47(2) .
C32 C33 1.46(2) .
C40 C35 1.3900 .
C40 C39 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C38 C41 1.53(2) .
C42 C43 1.37(3) .
C42 C47 1.41(3) .
C43 C44 1.381(19) .
C44 C45 1.43(2) .
C45 C46 1.334(19) .
C45 C48 1.536(17) .
C46 C47 1.412(19) .
C49 C50 1.511(15) .
C50 C51 1.385(16) .
C50 C55 1.421(16) .
C51 C52 1.351(15) .
C52 C53 1.37(2) .
C53 C54 1.45(2) .
C53 C56 1.556(16) .
C54 C55 1.392(16) .
C56 C57 1.385(16) .
C56 C58 1.400(16) 2_556
C57 C58 1.398(15) .
C57 C66 1.462(14) .
C58 C59 1.524(17) .
C59 C60 1.38(2) .
C59 C64 1.37(2) .
C60 C61 1.403(15) .
C61 C62 1.355(19) .
C62 C63 1.365(18) .
C62 C65 1.448(15) .
C63 C64 1.387(16) .
C69 C70 1.3900 .
C69 C68 1.3900 .
C69 C72 1.681(17) .
C70 C71 1.3900 .
C71 C66 1.3900 .
C66 C67 1.3900 .
C67 C68 1.3900 .
C73 C74 1.55(3) .
C75 C76 1.55(2) .
C77 C78 1.532(18) .
C79 C80 1.459(14) .
C80 C81 1.322(14) .
C80 C85 1.372(16) .
C81 C82 1.423(14) .
C82 C83 1.388(16) .
C83 C84 1.360(17) .
C83 C86 1.480(14) .
C84 C85 1.429(16) .
C86 C87 1.396(13) .
C86 C88 1.415(13) 5_665
C87 C88 1.378(13) .
C87 C89 1.514(13) .
C88 C96 1.485(12) .
C89 C90 1.369(15) .
C89 C94 1.369(15) .
C90 C91 1.389(15) .
C91 C92 1.365(15) .
C92 C93 1.348(15) .
C92 C95 1.477(14) .
C93 C94 1.378(14) .
C99 C100 1.3900 .
C99 C98 1.3900 .
C99 C102 1.99(2) .
C100 C101 1.3900 .
C101 C96 1.3900 .
C96 C97 1.3900 .
C97 C98 1.3900 .
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 -0.597 -0.373 -0.534 16900.9 3296.6
2 0.000 0.292 0.250 6.9 0.0
3 0.000 0.708 0.750 6.9 0.0
4 0.500 0.208 0.750 6.9 0.0
5 0.500 0.792 0.250 6.9 0.0
