#------------------------------------------------------------------------------
#$Date: 2018-02-04 00:23:15 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514348.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_4514348
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         '0.17(C340 H144 N6 O152 Zr24), 3.33(O)'
_chemical_formula_sum            'C56.67 H24 N O28.67 Zr4'
_chemical_formula_weight         1542.31
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   32.2282(14)
_cell_length_b                   32.2282(14)
_cell_length_c                   26.5480(12)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.481
_cell_measurement_theta_min      2.169
_cell_volume                     23880.0(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.883
_diffrn_reflns_theta_max         19.883
_diffrn_reflns_theta_min         2.077
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1151 before and 0.0821 after correction. The Ratio of minimum to maximum transmission is 0.7353. The λ/2 correction factor is Not present.'
_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    0.643
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4562
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   2.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7507
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      2.254
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.1554
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4612
_refine_ls_wR_factor_ref         0.4922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5844
_reflns_number_total             7507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b16163_si_001.cif
_cod_data_source_block           zrcpb1_a
_cod_depositor_comments
'Adding full bibliography for 4514347--4514349.cif.'
_cod_original_cell_volume        23880(2)
_cod_database_code               4514348
_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. Rigid bond restraints
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23: within 2A with sigma of
0.007 and sigma for terminal atoms of 0.01
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C24) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C16)
4. Others
 Fixed Sof: O11(0.33333) O12(0.66667) O13(0.33333) O14(0.33333) O15(0.33333)
 N1(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) C31(0.33333) O3W(0.16667)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C3(H3), C4(H4), C12(H12), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23)
5.b Fitted hexagon refined as free rotating group:
 C5(C6,C7,C2,C3,C4)
;
_olex2_submission_original_sample_id MOF-892
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Zr01 Zr 0.59590(4) 0.28800(4) 0.47731(5) 0.0934(8) Uani 1 1 d . . . . .
Zr02 Zr 0.64047(10) 0.26302(10) 0.58484(8) 0.2170(15) Uani 1 1 d . . . . .
O1 O 0.5837(4) 0.3209(4) 0.4141(4) 0.140(4) Uani 1 1 d . . . . .
O2 O 0.6444(4) 0.3986(4) 0.4129(4) 0.125(3) Uani 1 1 d . . . . .
O3 O 0.666667 0.333333 0.4430(4) 0.101(4) Uani 1 3 d S T P . .
O4 O 0.5332(6) 0.2950(6) 0.4928(7) 0.187(8) Uani 1 1 d . . . . .
O5 O 0.5477(6) 0.3383(7) 0.5649(10) 0.270(11) Uani 1 1 d . . . . .
O6 O 0.6276(3) 0.3567(3) 0.5057(3) 0.096(3) Uani 1 1 d . . . . .
O7 O 0.5387(4) 0.2163(4) 0.4865(6) 0.182(6) Uani 1 1 d . . . . .
O8 O 0.5839(6) 0.2808(6) 0.5581(6) 0.205(7) Uani 1 1 d . . . . .
O9 O 0.666667 0.333333 0.5952(6) 0.143(6) Uani 1 3 d S T P . .
O10 O 0.5802(7) 0.2035(5) 0.5975(7) 0.235(8) Uani 1 1 d . . . . .
O11 O 0.4954(14) 0.1921(15) 0.5803(15) 0.168(12) Uiso 0.3333 1 d . . . A 2
O12 O 0.5238(10) 0.2175(10) 0.6159(10) 0.216(9) Uiso 0.6667 1 d . . . A 1
O13 O 0.6320(11) 0.2760(10) 0.6646(11) 0.124(8) Uiso 0.3333 1 d . . . . .
O14 O 0.6676(10) 0.2719(9) 0.6622(10) 0.114(7) Uiso 0.3333 1 d . . . . .
O15 O 0.7176(15) 0.2866(16) 0.6498(17) 0.182(14) Uiso 0.3333 1 d . . . . .
O16 O 0.3963(11) 0.3658(10) 0.5312(7) 0.267(11) Uani 1 1 d . . . . .
O17 O 0.4524(9) 0.4316(8) 0.5454(7) 0.262(11) Uani 1 1 d . . . . .
N1 N 0.4855(19) 0.1394(18) 0.5113(17) 0.225(17) Uiso 0.5 1 d . . . . .
C1 C 0.6034(7) 0.3641(7) 0.3992(6) 0.129(5) Uani 1 1 d . . . . .
C5 C 0.5175(4) 0.3996(4) 0.3059(4) 0.131(4) Uani 1 1 d . U . . .
C6 C 0.5005(3) 0.3525(3) 0.3209(6) 0.224(9) Uani 1 1 d G U . B 2
H6 H 0.469666 0.328848 0.312048 0.268 Uiso 1 1 calc R . . B 2
C7 C 0.5295(4) 0.3406(3) 0.3489(6) 0.201(8) Uani 1 1 d G U . B 2
H7 H 0.518091 0.309102 0.358923 0.241 Uiso 1 1 calc R . . B 2
C2 C 0.5756(3) 0.3760(4) 0.3621(4) 0.126(4) Uani 1 1 d G U . B .
C3 C 0.5926(3) 0.4231(3) 0.3472(4) 0.129(4) Uani 1 1 d G U . B .
H3 H 0.623459 0.446719 0.355990 0.155 Uiso 1 1 calc R . . . .
C4 C 0.5636(4) 0.4349(3) 0.3191(4) 0.138(5) Uani 1 1 d G U . B .
H4 H 0.575034 0.466465 0.309115 0.165 Uiso 1 1 calc R . . . .
C8 C 0.4876(6) 0.4145(6) 0.2757(5) 0.137(6) Uani 1 1 d . . . . .
C9 C 0.4590(5) 0.4271(5) 0.3027(5) 0.114(4) Uani 1 1 d . . . . .
C10 C 0.4311(6) 0.4431(5) 0.2765(5) 0.122(4) Uani 1 1 d . . . . .
C11 C 0.4079(7) 0.4658(7) 0.3036(8) 0.161(3) Uani 1 1 d . . . . .
C12 C 0.4359(7) 0.5093(7) 0.3296(7) 0.161(3) Uani 1 1 d . . . . .
H12 H 0.468888 0.522573 0.333174 0.194 Uiso 1 1 calc R . . . .
C13 C 0.4118(7) 0.5314(7) 0.3498(7) 0.161(3) Uani 1 1 d . . . . .
H13 H 0.430633 0.563607 0.358207 0.194 Uiso 1 1 calc R . . . .
C14 C 0.3656(7) 0.5121(7) 0.3583(8) 0.161(3) Uani 1 1 d . . . . .
C15 C 0.3392(7) 0.4588(7) 0.3447(7) 0.161(3) Uani 1 1 d . . . . .
H15 H 0.307689 0.438759 0.354771 0.194 Uiso 1 1 calc R . . . .
C16 C 0.3630(7) 0.4416(7) 0.3177(7) 0.161(3) Uani 1 1 d . . . . .
H16 H 0.345713 0.409553 0.308254 0.194 Uiso 1 1 calc R . . . .
C17 C 0.5397(12) 0.1844(8) 0.6092(9) 0.214(12) Uani 1 1 d . . . . .
C18 C 0.4540(8) 0.4217(8) 0.3590(7) 0.155(4) Uani 1 1 d . U . . .
C19 C 0.4834(8) 0.4577(8) 0.3903(7) 0.173(4) Uani 1 1 d . U . . .
H19 H 0.506507 0.488083 0.379458 0.208 Uiso 1 1 calc R . . . .
C20 C 0.4736(9) 0.4418(8) 0.4475(8) 0.180(5) Uani 1 1 d . U . . .
H20 H 0.496809 0.458774 0.471811 0.216 Uiso 1 1 calc R . . . .
C21 C 0.4346(10) 0.4063(9) 0.4598(9) 0.171(4) Uani 1 1 d . U . . .
C22 C 0.4092(9) 0.3712(9) 0.4287(8) 0.179(5) Uani 1 1 d . U . . .
H22 H 0.386673 0.341050 0.440507 0.214 Uiso 1 1 calc R . . . .
C23 C 0.4168(9) 0.3803(8) 0.3787(7) 0.174(4) Uani 1 1 d . U . . .
H23 H 0.395575 0.357104 0.356422 0.208 Uiso 1 1 calc R . . . .
C24 C 0.4268(16) 0.3996(14) 0.5141(16) 0.232(15) Uani 1 1 d . U . . .
C25 C 0.5187(9) 0.3113(13) 0.5229(18) 0.26(2) Uani 1 1 d . . . . .
C26 C 0.4725(17) 0.3147(15) 0.5178(15) 0.314(19) Uiso 1 1 d . . . . .
C27 C 0.527(2) 0.172(2) 0.4999(19) 0.190(16) Uiso 0.5 1 d . . . . .
C28 C 0.5523(11) 0.1509(11) 0.4950(12) 0.123(9) Uiso 0.5 1 d . . . . .
C29 C 0.4597(14) 0.0903(15) 0.5250(14) 0.154(12) Uiso 0.5 1 d . . . . .
C30 C 0.4499(19) 0.167(2) 0.503(2) 0.214(19) Uiso 0.5 1 d . . . . .
C31 C 0.6038(14) 0.2902(13) 0.6774(16) 0.098(11) Uiso 0.3333 1 d . . . . .
O1W O 0.4255(11) 0.4227(11) 0.6396(9) 0.374(16) Uani 1 1 d . . . . .
O2W O 0.4377(14) 0.448(2) 0.750000 0.41(3) Uani 1 2 d S T P . .
O3W O 0.666667 0.333333 0.302(3) 0.26(3) Uani 0.5 3 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 0.0033 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'
N N 0.0061 0.0033 '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
Zr01 Zr01 Zr01 60.0 2_655 3_665
Zr01 Zr01 Zr02 60.56(5) 2_655 .
Zr01 Zr01 Zr02 89.51(5) 2_655 3_665
Zr01 Zr01 Zr02 89.99(5) 3_665 .
Zr01 Zr01 Zr02 59.73(4) 3_665 3_665
Zr02 Zr01 Zr02 59.14(10) . 3_665
O1 Zr01 Zr01 75.5(3) . 3_665
O1 Zr01 Zr01 111.1(3) . 2_655
O1 Zr01 Zr02 165.5(3) . .
O1 Zr01 Zr02 111.2(3) . 3_665
O1 Zr01 O2 78.0(4) . 2_655
O1 Zr01 O3 74.4(3) . .
O1 Zr01 O4 71.6(5) . .
O1 Zr01 O7 110.9(5) . .
O1 Zr01 O8 139.9(5) . .
O2 Zr01 Zr01 110.8(3) 2_655 3_665
O2 Zr01 Zr01 73.0(3) 2_655 2_655
O2 Zr01 Zr02 162.4(3) 2_655 3_665
O2 Zr01 Zr02 108.6(2) 2_655 .
O3 Zr01 Zr01 37.97(15) . 3_665
O3 Zr01 Zr01 37.97(15) . 2_655
O3 Zr01 Zr02 94.7(2) . .
O3 Zr01 Zr02 93.9(2) . 3_665
O3 Zr01 O2 73.6(3) . 2_655
O4 Zr01 Zr01 105.3(5) . 3_665
O4 Zr01 Zr01 162.0(6) . 2_655
O4 Zr01 Zr02 73.3(6) . 3_665
O4 Zr01 Zr02 112.5(5) . .
O4 Zr01 O2 124.3(6) . 2_655
O4 Zr01 O3 135.8(4) . .
O6 Zr01 Zr01 83.8(2) . 2_655
O6 Zr01 Zr01 31.29(17) . 3_665
O6 Zr01 Zr01 84.5(2) 2_655 3_665
O6 Zr01 Zr01 32.2(2) 2_655 2_655
O6 Zr01 Zr02 33.7(2) 2_655 .
O6 Zr01 Zr02 33.56(18) . 3_665
O6 Zr01 Zr02 84.5(2) 2_655 3_665
O6 Zr01 Zr02 84.7(2) . .
O6 Zr01 O1 142.1(4) 2_655 .
O6 Zr01 O1 82.5(4) . .
O6 Zr01 O2 141.4(3) . 2_655
O6 Zr01 O2 79.6(3) 2_655 2_655
O6 Zr01 O3 70.1(3) 2_655 .
O6 Zr01 O3 69.2(2) . .
O6 Zr01 O4 78.9(6) . .
O6 Zr01 O4 145.8(5) 2_655 .
O6 Zr01 O6 96.9(4) 2_655 .
O6 Zr01 O7 144.9(5) . .
O6 Zr01 O7 91.3(4) 2_655 .
O6 Zr01 O8 73.7(4) 2_655 .
O6 Zr01 O8 73.7(5) . .
O7 Zr01 Zr01 118.0(4) . 2_655
O7 Zr01 Zr01 173.2(4) . 3_665
O7 Zr01 Zr02 114.6(5) . 3_665
O7 Zr01 Zr02 83.5(4) . .
O7 Zr01 O2 73.6(5) . 2_655
O7 Zr01 O3 144.7(4) . .
O7 Zr01 O4 75.3(6) . .
O7 Zr01 O8 76.1(7) . .
O8 Zr01 Zr01 97.5(5) . 3_665
O8 Zr01 Zr01 97.9(4) . 2_655
O8 Zr01 Zr02 40.0(4) . .
O8 Zr01 Zr02 40.1(5) . 3_665
O8 Zr01 O2 138.7(5) . 2_655
O8 Zr01 O3 123.4(6) . .
O8 Zr01 O4 72.5(6) . .
Zr01 Zr02 Zr01 59.71(4) . 2_655
Zr02 Zr02 Zr01 90.00(5) 3_665 2_655
Zr02 Zr02 Zr01 90.49(5) 2_655 .
Zr02 Zr02 Zr01 60.85(7) 3_665 .
Zr02 Zr02 Zr01 60.01(6) 2_655 2_655
Zr02 Zr02 Zr02 59.998(1) 3_665 2_655
O5 Zr02 Zr01 108.0(6) 2_655 .
O5 Zr02 Zr01 74.4(6) 2_655 2_655
O5 Zr02 Zr02 111.7(5) 2_655 2_655
O5 Zr02 Zr02 164.3(6) 2_655 3_665
O5 Zr02 O8 71.4(7) 2_655 2_655
O5 Zr02 O8 136.0(7) 2_655 .
O6 Zr02 Zr01 31.9(2) 2_655 .
O6 Zr02 Zr01 32.7(2) 2_655 2_655
O6 Zr02 Zr02 84.8(2) 2_655 2_655
O6 Zr02 Zr02 84.7(2) 2_655 3_665
O6 Zr02 O5 81.1(6) 2_655 2_655
O6 Zr02 O8 69.7(4) 2_655 .
O6 Zr02 O8 70.0(4) 2_655 2_655
O6 Zr02 O13 159.3(8) 2_655 .
O6 Zr02 O14 157.6(8) 2_655 .
O8 Zr02 Zr01 37.3(3) 2_655 2_655
O8 Zr02 Zr01 95.0(3) . 2_655
O8 Zr02 Zr01 94.8(3) 2_655 .
O8 Zr02 Zr01 37.8(3) . .
O8 Zr02 Zr02 41.2(4) 2_655 2_655
O8 Zr02 Zr02 97.4(4) 2_655 3_665
O8 Zr02 Zr02 41.8(5) . 3_665
O8 Zr02 Zr02 97.9(4) . 2_655
O8 Zr02 O8 123.9(6) . 2_655
O9 Zr02 Zr01 80.8(4) . .
O9 Zr02 Zr01 80.0(4) . 2_655
O9 Zr02 Zr02 30.93(11) . 2_655
O9 Zr02 Zr02 30.93(11) . 3_665
O9 Zr02 O5 142.6(5) . 2_655
O9 Zr02 O6 91.8(5) . 2_655
O9 Zr02 O8 71.7(4) . 2_655
O9 Zr02 O8 72.3(5) . .
O9 Zr02 O13 71.0(9) . .
O9 Zr02 O14 79.0(8) . .
O10 Zr02 Zr01 132.2(6) . 2_655
O10 Zr02 Zr01 92.6(6) . .
O10 Zr02 Zr02 166.6(6) . 2_655
O10 Zr02 Zr02 110.6(6) . 3_665
O10 Zr02 O5 79.7(8) . 2_655
O10 Zr02 O6 104.5(6) . 2_655
O10 Zr02 O8 76.9(7) . .
O10 Zr02 O8 151.0(7) . 2_655
O10 Zr02 O9 137.2(7) . .
O10 Zr02 O13 82.2(9) . .
O10 Zr02 O14 95.9(9) . .
O13 Zr02 Zr01 145.6(7) . 2_655
O13 Zr02 Zr01 130.0(8) . .
O13 Zr02 Zr02 74.7(8) . 3_665
O13 Zr02 Zr02 85.9(7) . 2_655
O13 Zr02 O5 119.6(10) . 2_655
O13 Zr02 O8 113.3(9) . 2_655
O13 Zr02 O8 93.5(9) . .
O14 Zr02 Zr01 125.0(8) . 2_655
O14 Zr02 Zr01 157.7(7) . .
O14 Zr02 Zr02 76.9(7) . 2_655
O14 Zr02 Zr02 96.8(7) . 3_665
O14 Zr02 O5 93.8(9) . 2_655
O14 Zr02 O8 125.1(8) . .
O14 Zr02 O8 87.7(8) . 2_655
O14 Zr02 O13 32.3(9) . .
C1 O1 Zr01 132.6(10) . .
C1 O2 Zr01 130.6(9) . 3_665
Zr01 O3 Zr01 104.1(3) . 3_665
Zr01 O3 Zr01 104.1(3) 2_655 .
Zr01 O3 Zr01 104.1(3) 2_655 3_665
C25 O4 Zr01 140(3) . .
C25 O5 Zr02 130.6(18) . 3_665
Zr01 O6 Zr01 116.5(3) 3_665 .
Zr01 O6 Zr02 114.4(4) 3_665 3_665
Zr01 O6 Zr02 113.8(3) . 3_665
C27 O7 Zr01 146(3) . .
Zr01 O8 Zr02 102.5(5) . 3_665
Zr01 O8 Zr02 102.2(5) . .
Zr02 O8 Zr02 96.9(8) . 3_665
Zr02 O9 Zr02 118.1(2) 2_655 3_665
Zr02 O9 Zr02 118.1(2) . 3_665
Zr02 O9 Zr02 118.1(2) 2_655 .
C17 O10 Zr02 149.2(18) . .
O14 O13 Zr02 73.6(19) . .
O14 O13 C31 161(4) . .
C31 O13 Zr02 121(3) . .
O13 O14 Zr02 74.1(19) . .
O13 O14 O15 156(3) . .
O13 O14 C31 113(3) . 2_655
O15 O14 Zr02 98(2) . .
C31 O14 Zr02 121(2) 2_655 .
C31 O14 O15 52(2) 2_655 .
C31 O15 O14 62(3) 2_655 .
C27 N1 C29 141(5) . .
C27 N1 C30 104(5) . .
C29 N1 C30 115(4) . .
O1 C1 O2 126.6(13) . .
O1 C1 C2 116.6(14) . .
O2 C1 C2 116.8(14) . .
C6 C5 C4 120.0 . .
C6 C5 C8 122.3(10) . .
C4 C5 C8 117.7(10) . .
C5 C6 H6 120.0 . .
C5 C6 C7 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 C6 120.0 . .
C2 C7 H7 120.0 . .
C7 C2 C1 119.0(10) . .
C7 C2 C3 120.0 . .
C3 C2 C1 120.3(10) . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C8 C8 C5 122.2(7) 10_556 .
C8 C8 C9 121.3(8) 10_556 .
C9 C8 C5 116.5(11) . .
C8 C9 C10 119.3(13) . .
C8 C9 C18 122.2(12) . .
C10 C9 C18 118.5(13) . .
C9 C10 C11 120.9(13) . .
C10 C10 C9 119.3(8) 10_556 .
C10 C10 C11 119.2(10) 10_556 .
C12 C11 C10 120.1(16) . .
C16 C11 C10 122.0(18) . .
C16 C11 C12 114.8(16) . .
C11 C12 H12 121.6 . .
C13 C12 C11 116.8(17) . .
C13 C12 H12 121.6 . .
C12 C13 H13 116.2 . .
C14 C13 C12 127.6(19) . .
C14 C13 H13 116.2 . .
C13 C14 C15 110.8(15) . .
C13 C14 C17 112(2) . 9_556
C17 C14 C15 133(2) 9_556 .
C14 C15 H15 120.9 . .
C16 C15 C14 118.3(17) . .
C16 C15 H15 120.9 . .
C11 C16 C15 126.3(19) . .
C11 C16 H16 116.9 . .
C15 C16 H16 116.9 . .
O10 C17 O11 126(2) . .
O10 C17 O12 111(2) . .
O10 C17 C14 133(3) . 8_556
C14 C17 O11 101(3) 8_556 .
C14 C17 O12 106(2) 8_556 .
C19 C18 C9 121(2) . .
C19 C18 C23 120(2) . .
C23 C18 C9 118.9(19) . .
C18 C19 H19 124.2 . .
C18 C19 C20 112(2) . .
C20 C19 H19 124.2 . .
C19 C20 H20 120.2 . .
C21 C20 C19 120(2) . .
C21 C20 H20 120.2 . .
C20 C21 C22 123(3) . .
C20 C21 C24 114(3) . .
C22 C21 C24 121(3) . .
C21 C22 H22 121.1 . .
C21 C22 C23 118(2) . .
C23 C22 H22 121.1 . .
C18 C23 H23 118.0 . .
C22 C23 C18 124(2) . .
C22 C23 H23 118.0 . .
O16 C24 O17 115(4) . .
O16 C24 C21 122(4) . .
O17 C24 C21 123(3) . .
O4 C25 O5 121(3) . .
O4 C25 C26 125(4) . .
O5 C25 C26 112(4) . .
N1 C27 O7 125(5) . .
N1 C27 C28 106(5) . .
C28 C27 O7 127(5) . .
O13 C31 O14 128(4) . 3_665
O13 C31 O15 121(4) . 3_665
O15 C31 O14 67(3) 3_665 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr01 Zr01 3.466(2) 3_665
Zr01 Zr01 3.466(2) 2_655
Zr01 Zr02 3.467(2) .
Zr01 Zr02 3.496(2) 3_665
Zr01 O1 2.125(9) .
Zr01 O2 2.247(11) 2_655
Zr01 O3 2.198(5) .
Zr01 O4 2.182(14) .
Zr01 O6 2.062(8) .
Zr01 O6 2.012(7) 2_655
Zr01 O7 2.130(12) .
Zr01 O8 2.172(13) .
Zr02 Zr02 3.436(5) 3_665
Zr02 Zr02 3.436(5) 2_655
Zr02 O5 2.22(2) 2_655
Zr02 O6 2.111(7) 2_655
Zr02 O8 2.282(15) .
Zr02 O8 2.308(19) 2_655
Zr02 O9 2.003(4) .
Zr02 O10 1.960(14) .
Zr02 O13 2.20(3) .
Zr02 O14 2.20(3) .
O1 C1 1.269(18) .
O2 C1 1.284(17) .
O4 C25 1.17(5) .
O5 C25 1.43(4) .
O7 C27 1.34(6) .
O10 C17 1.17(3) .
O11 C17 1.74(5) .
O12 C17 1.41(3) .
O13 O14 1.22(4) .
O13 C31 1.25(4) .
O14 O15 1.47(5) .
O14 C31 1.41(4) 2_655
O15 C31 1.26(5) 2_655
O16 C24 1.14(3) .
O17 C24 1.26(4) .
N1 C27 1.25(6) .
N1 C29 1.42(5) .
N1 C30 1.77(6) .
C1 C2 1.504(15) .
C5 C6 1.3900 .
C5 C4 1.3900 .
C5 C8 1.508(14) .
C6 H6 0.9300 .
C6 C7 1.3900 .
C7 H7 0.9300 .
C7 C2 1.3900 .
C2 C3 1.3900 .
C3 H3 0.9300 .
C3 C4 1.3900 .
C4 H4 0.9300 .
C8 C8 1.37(3) 10_556
C8 C9 1.377(18) .
C9 C10 1.421(18) .
C9 C18 1.50(2) .
C10 C10 1.41(3) 10_556
C10 C11 1.47(2) .
C11 C12 1.41(2) .
C11 C16 1.31(2) .
C12 H12 0.9300 .
C12 C13 1.40(2) .
C13 H13 0.9300 .
C13 C14 1.31(2) .
C14 C15 1.53(2) .
C14 C17 1.39(2) 9_556
C15 H15 0.9300 .
C15 C16 1.35(2) .
C16 H16 0.9300 .
C18 C19 1.36(3) .
C18 C23 1.38(3) .
C19 H19 0.9300 .
C19 C20 1.58(3) .
C20 H20 0.9300 .
C20 C21 1.25(3) .
C21 C22 1.30(3) .
C21 C24 1.46(4) .
C22 H22 0.9300 .
C22 C23 1.35(3) .
C23 H23 0.9300 .
C25 C26 1.55(5) .
C27 C28 1.30(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zr01 O1 C1 O2 18(3) . .
Zr01 O1 C1 C2 -161.5(9) . .
Zr01 O2 C1 O1 -14(3) 3_665 .
Zr01 O2 C1 C2 165.6(9) 3_665 .
Zr01 O4 C25 O5 3(6) . .
Zr01 O4 C25 C26 172(2) . .
Zr01 O7 C27 N1 162(4) . .
Zr01 O7 C27 C28 -31(8) . .
Zr02 O5 C25 O4 3(5) 3_665 .
Zr02 O5 C25 C26 -167(2) 3_665 .
Zr02 O10 C17 O11 56(6) . .
Zr02 O10 C17 O12 5(5) . .
Zr02 O10 C17 C14 -135(3) . 8_556
Zr02 O13 O14 O15 73(8) . .
Zr02 O13 O14 C31 118(3) . 2_655
Zr02 O13 C31 O14 -59(5) . 3_665
Zr02 O13 C31 O15 24(5) . 3_665
Zr02 O14 O15 C31 124(3) . 2_655
O1 C1 C2 C7 4.2(19) . .
O1 C1 C2 C3 174.5(12) . .
O2 C1 C2 C7 -175.4(12) . .
O2 C1 C2 C3 -5(2) . .
O13 O14 O15 C31 57(8) . 2_655
O14 O13 C31 O14 78(12) . 3_665
O14 O13 C31 O15 162(9) . 3_665
C1 C2 C3 C4 -170.2(12) . .
C5 C6 C7 C2 0.0 . .
C5 C8 C9 C10 177.8(13) . .
C5 C8 C9 C18 -6(2) . .
C6 C5 C4 C3 0.0 . .
C6 C5 C8 C8 -90.1(9) . 10_556
C6 C5 C8 C9 88.3(15) . .
C6 C7 C2 C1 170.3(12) . .
C6 C7 C2 C3 0.0 . .
C7 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C4 C5 C6 C7 0.0 . .
C4 C5 C8 C8 90.3(9) . 10_556
C4 C5 C8 C9 -91.4(16) . .
C8 C5 C6 C7 -179.6(11) . .
C8 C5 C4 C3 179.7(10) . .
C8 C8 C9 C10 -3.8(18) 10_556 .
C8 C8 C9 C18 172.5(13) 10_556 .
C8 C9 C10 C10 3.8(17) . 10_556
C8 C9 C10 C11 -167.6(17) . .
C8 C9 C18 C19 91(2) . .
C8 C9 C18 C23 -93(2) . .
C9 C10 C11 C12 62(3) . .
C9 C10 C11 C16 -97(2) . .
C9 C18 C19 C20 -175.3(15) . .
C9 C18 C23 C22 178.9(18) . .
C10 C9 C18 C19 -93(2) . .
C10 C9 C18 C23 83(2) . .
C10 C10 C11 C12 -108.9(17) 10_556 .
C10 C10 C11 C16 92(2) 10_556 .
C10 C11 C12 C13 173.3(17) . .
C10 C11 C16 C15 176.6(18) . .
C11 C12 C13 C14 18(3) . .
C12 C11 C16 C15 17(3) . .
C12 C13 C14 C15 2(3) . .
C12 C13 C14 C17 164(2) . 9_556
C13 C14 C15 C16 -13(3) . .
C14 C15 C16 C11 3(3) . .
C16 C11 C12 C13 -26(3) . .
C17 C14 C15 C16 -169(2) 9_556 .
C18 C9 C10 C10 -172.7(12) . 10_556
C18 C9 C10 C11 16(2) . .
C18 C19 C20 C21 -20(3) . .
C19 C18 C23 C22 -5(3) . .
C19 C20 C21 C22 27(4) . .
C19 C20 C21 C24 -170.9(19) . .
C20 C21 C22 C23 -22(4) . .
C20 C21 C24 O16 -169(4) . .
C20 C21 C24 O17 13(4) . .
C21 C22 C23 C18 10(4) . .
C22 C21 C24 O16 -7(5) . .
C22 C21 C24 O17 176(3) . .
C23 C18 C19 C20 9(3) . .
C24 C21 C22 C23 177(2) . .
C29 N1 C27 O7 177(5) . .
C29 N1 C27 C28 8(10) . .
C30 N1 C27 O7 2(7) . .
C30 N1 C27 C28 -167(4) . .
C31 O13 O14 Zr02 -143(11) . .
C31 O13 O14 O15 -70(15) . .
C31 O13 O14 C31 -25(11) . 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 -0.170 -0.134 -0.762 15620.7 1169.8
