#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:52:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 242002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/19/4131910.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_4131910
loop_
_publ_author_name
'Albalad, Jorge'
'Xu, Heng'
'Gándara, Felipe'
'Haouas, Mohamed'
'Martineau-Corcos, Charlotte'
'Mas-Ballesté, Rubén'
'Barnett, Sarah A.'
'Juanhuix, Judith'
'Imaz, Inhar'
'Maspoch, Daniel'
_publ_section_title
;
 Single-Crystal-to-Single-Crystal Postsynthetic Modification of a
 Metal-Organic Framework via Ozonolysis.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2028
_journal_page_last               2031
_journal_paper_doi               10.1021/jacs.7b12913
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '0.5(C88 H9.2 O73.6 Zr12), 2.57(O3)'
_chemical_formula_sum            'C44 H4.6 O44.5 Zr6'
_chemical_formula_weight         1792.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 135.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.747(4)
_cell_length_b                   20.747(4)
_cell_length_c                   14.670(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4465(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         36.109
_diffrn_reflns_theta_min         1.483
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.010
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1729
_refine_diff_density_max         3.193
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details
;
 Flack x determined using 7775 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.461(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         27598
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.782
_reflns_number_gt                21341
_reflns_number_total             27598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12913_si_004.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        4465(2)
_cod_original_formula_sum        'C44 H4.60 O44.50 Zr6'
_cod_database_code               4131910
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C10-C3
 1.7 with sigma of 0.02
 C1-C15
 1.7 with sigma of 0.02
 C12-C9
 1.7 with sigma of 0.02
 C4AA-C14
 1.7 with sigma of 0.02
 C0AA-C1B
 1.7 with sigma of 0.02
 C2-C1D
 1.7 with sigma of 0.02
 C1H-C20
 1.7 with sigma of 0.02
 C4-C1F
 1.7 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uiso(H10) = Uiso(C10) = Uiso(O19) = Uiso(O1B) = Uiso(O1A) = Uiso(C13) =
Uiso(H13B) = Uiso(H13A)
Uiso(H15) = Uiso(C15) = Uiso(O1H) = Uiso(O1F) = Uiso(O1G) = Uiso(C16) =
Uiso(H16)
Uiso(H9) = Uiso(C9) = Uiso(O1E) = Uiso(O1C) = Uiso(O1D) = Uiso(H17B) =
Uiso(C17) = Uiso(H17A)
Uiso(H14) = Uiso(C14) = Uiso(O1K) = Uiso(O1I) = Uiso(C1A) = Uiso(O1J) =
Uiso(H1AB) = Uiso(H1AA)
Uiso(H1B) = Uiso(C1B) = Uiso(O1L) = Uiso(O1N) = Uiso(H1CA) = Uiso(C1C) =
Uiso(O1M) = Uiso(H1CB)
Uiso(H1D) = Uiso(C1D) = Uiso(O1O) = Uiso(O1Q) = Uiso(O1P) = Uiso(C1E) =
Uiso(H1EB) = Uiso(H1EA)
Uiso(C1I) = Uiso(H1IB) = Uiso(H1IA) = Uiso(O1V) = Uiso(O1W) = Uiso(O1S) =
Uiso(C1H) = Uiso(H1H)
Uiso(H1F) = Uiso(C1F) = Uiso(O1R) = Uiso(O1U) = Uiso(O1T) = Uiso(C1G) =
Uiso(H1GB) = Uiso(H1GA)
3. Others
 Fixed Sof: O6(0.5) O8(0.5) O10(0.85) O12(0.85) O15(0.85) O16(0.85) O20(0.85)
 C21(0.85) O22(0.85) C27(0.85) C29(0.85) C34(0.85) C41(0.85) O1(0.85) O2(0.85)
 O3(0.85) O4(0.85) C5(0.85) C6(0.85) C7(0.85) C8(0.85) O0AA(0.85) C2(0.85)
 C4(0.85) C0AA(0.85) C1AA(0.85) C11(0.85) C12(0.85) O13(0.85) C19(0.85)
 C1(0.85) C2AA(0.85) C3(0.85) C4AA(0.85) C3AA(0.85) C5AA(0.85) C18(0.85)
 O1AA(0.5) O11(0.5) O6AA(0.25) O8AA(0.25) O5AA(0.25) O9(0.25) O2AA(0.25)
 O3AA(0.25) O4AA(0.25) C20(0.85) O4BA(0.15) O5BA(0.15) O9AA(0.15) O0BA(0.15)
 O1BA(0.15) O14(0.15) O3BA(0.15) O17(0.15) O18(0.15) O8BA(0.25) O6BA(0.25)
 O7BA(0.25) O7AA(0.33333) O9BA(0.15) O0CA(0.15) O57(0.1) O2CA(0.33333)
 O2BA(0.15) O1CA(0.33333) O3CA(0.25) C10(0.1) C13(0.1) H13A(0.1) H13B(0.1)
 H10(0.1) O19(0.1) O1A(0.1) O1B(0.1) C15(0.1) C16(0.1) H16(0.1) H15(0.1)
 O1F(0.1) O1G(0.1) O1H(0.1) C9(0.1) C17(0.1) H17A(0.1) H17B(0.1) H9(0.1)
 O1C(0.1) O1D(0.1) O1E(0.1) C14(0.1) C1A(0.1) H1AA(0.1) H1AB(0.1) H14(0.1)
 O1I(0.1) O1J(0.1) O1K(0.1) C1B(0.1) C1C(0.1) H1CA(0.1) H1CB(0.1) H1B(0.1)
 O1L(0.1) O1M(0.1) O1N(0.1) C1D(0.1) C1E(0.1) H1EA(0.1) H1EB(0.1) H1D(0.1)
 O1O(0.1) O1P(0.1) O1Q(0.1) C1H(0.1) C1I(0.1) H1IA(0.1) H1IB(0.1) H1H(0.1)
 O1S(0.1) O1V(0.1) O1W(0.1) C1F(0.1) C1G(0.1) H1GA(0.1) H1GB(0.1) H1F(0.1)
 O1R(0.1) O1T(0.1) O1U(0.1)
4.a Free rotating group:
 C10(C13,H13A,H13B,H10,O19,O1A,O1B), C15(C16,H16,H15,O1F,O1G,O1H), C9(C17,H17A,
 H17B,H9,O1C,O1D,O1E), C14(C1A,H1AA,H1AB,H14,O1I,O1J,O1K), C1B(C1C,H1CA,H1CB,
 H1B,O1L,O1M,O1N), C1D(C1E,H1EA,H1EB,H1D,O1O,O1P,O1Q), C1H(C1I,H1IA,H1IB,H1H,
 O1S,O1V,O1W), C1F(C1G,H1GA,H1GB,H1F,O1R,O1T,O1U)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 1.0000 0.48028(2) 0.0000 0.01914(13) Uani 1 2 d S T P . .
Zr2 Zr 0.88067(2) 0.59962(4) -0.00001(2) 0.01958(5) Uani 1 1 d . . . . .
Zr3 Zr 1.11932(2) 0.59960(4) 0.23862(2) 0.01956(5) Uani 1 1 d . . . . .
Zr4 Zr 1.0000 0.71893(2) 0.0000 0.02005(14) Uani 1 2 d S T P . .
O5 O 1.1184(3) 0.5405(3) 0.1181(5) 0.0545(15) Uiso 1 1 d . . . . .
O6 O 0.8619(3) 0.6682(2) -0.1385(4) 0.0116(6) Uiso 0.5 1 d . . . A .
O7 O 1.0000(4) 0.5408(3) 0.1185(5) 0.0547(16) Uiso 1 1 d . . . . .
O8 O 1.0000(3) 0.6684(2) 0.1383(4) 0.0122(6) Uiso 0.5 1 d . . . A .
O10 O 1.0935(5) 0.4275(3) 0.1867(6) 0.0380(13) Uani 0.85 1 d . . . B .
O12 O 0.9063(5) 0.7702(3) 0.0004(7) 0.0388(14) Uani 0.85 1 d . . . A .
O15 O 0.8280(5) 0.6930(3) 0.0003(6) 0.0348(13) Uani 0.85 1 d . . . A .
O16 O 0.9068(5) 0.4274(3) -0.0003(7) 0.0366(13) Uani 0.85 1 d . . . B .
O20 O 0.8294(5) 0.5062(3) 0.0000(8) 0.0399(15) Uani 0.85 1 d . . . B .
C21 C 0.8482(7) 0.7523(5) -0.0004(10) 0.045(2) Uani 0.85 1 d . . . . .
O22 O 1.1705(5) 0.5067(3) 0.3426(7) 0.0383(13) Uani 0.85 1 d . . . B .
C27 C 1.2023(8) 0.3980(5) 0.4051(11) 0.051(3) Uani 0.85 1 d . . . B .
C29 C 1.1520(6) 0.4496(4) 0.3032(7) 0.0378(19) Uani 0.85 1 d . . . . .
C34 C 0.7967(8) 0.8022(3) -0.0003(13) 0.056(3) Uani 0.85 1 d . . . A .
C41 C 0.8487(5) 0.4489(4) 0.0003(9) 0.0358(18) Uani 0.85 1 d . . . . .
O1 O 1.2645(2) 0.6007(5) 0.3428(4) 0.0370(6) Uani 0.85 1 d . . . C .
O2 O 0.7351(2) 0.6000(4) -0.1867(3) 0.0390(8) Uani 0.85 1 d . . . . .
O3 O 1.0779(3) 0.5988(5) 0.3428(4) 0.0383(7) Uani 0.85 1 d . . . C .
O4 O 0.9222(3) 0.6007(5) 0.1870(4) 0.0381(7) Uani 0.85 1 d . . . C .
C5 C 0.6966(3) 0.6005(7) -0.3036(4) 0.0391(9) Uani 0.85 1 d . . . . .
C6 C 0.9999(3) 0.6001(7) 0.3031(4) 0.0394(9) Uani 0.85 1 d . . . . .
C7 C 0.5943(3) 0.6018(7) -0.4058(5) 0.0512(15) Uani 0.85 1 d . . . E .
C8 C 0.9996(4) 0.6012(8) 0.4056(5) 0.0516(13) Uani 0.85 1 d . . . C .
O0AA O 1.1727(5) 0.6934(3) 0.3439(6) 0.0375(14) Uani 0.85 1 d . . . A .
C2 C 1.1836(13) 0.3325(5) 0.3670(14) 0.104(6) Uani 0.85 1 d D . . . .
C4 C 1.2697(13) 0.4149(7) 0.5359(12) 0.119(7) Uani 0.85 1 d D . . . .
C0AA C 1.0792(6) 0.6024(18) 0.5313(8) 0.122(5) Uani 0.85 1 d D . . . .
C1AA C 1.3112(15) 0.3634(7) 0.6234(10) 0.142(10) Uani 0.85 1 d . . . B .
C11 C 1.2413(15) 0.2877(5) 0.4727(15) 0.127(8) Uani 0.85 1 d . . . B .
C12 C 0.9212(6) 0.5946(16) 0.3731(8) 0.114(5) Uani 0.85 1 d D . . . .
O13 O 1.0937(5) 0.7700(3) 0.1878(6) 0.0378(14) Uani 0.85 1 d . . . A .
C19 C 1.2963(8) 0.3029(5) 0.5934(10) 0.053(3) Uani 0.85 1 d . . . . .
C1 C 0.5485(4) 0.5993(16) -0.3727(7) 0.121(6) Uani 0.85 1 d D . . . .
C2AA C 0.7355(12) 0.7854(5) 0.003(2) 0.096(5) Uani 0.85 1 d . . . . .
C3 C 0.5481(5) 0.5993(15) -0.5320(8) 0.123(6) Uani 0.85 1 d D . . . .
C4AA C 0.8095(13) 0.8660(5) -0.004(2) 0.120(6) Uani 0.85 1 d D . . . .
C3AA C 0.7675(16) 0.9118(7) 0.005(3) 0.151(9) Uani 0.85 1 d . . . A .
C5AA C 0.7022(7) 0.8965(5) -0.0011(12) 0.055(3) Uani 0.85 1 d . . . . .
C18 C 1.1508(7) 0.7526(5) 0.3027(9) 0.043(2) Uani 0.85 1 d . . . . .
O1AA O 0.9998(3) 0.65013(17) 0.0989(4) 0.0081(5) Uiso 0.5 1 d . . . A .
O11 O 0.9007(3) 0.64976(17) -0.0993(4) 0.0077(5) Uiso 0.5 1 d . . . A .
O6AA O 0.9991(12) 0.7237(9) 0.3472(18) 0.038(3) Uiso 0.25 1 d . . . . .
O8AA O 0.9688(17) 0.7673(11) 0.275(2) 0.054(5) Uiso 0.25 1 d . . . . .
O5AA O 1.0011(19) 0.4629(14) 0.341(3) 0.065(7) Uiso 0.25 1 d . . . . .
O9 O 1.0338(13) 0.7683(8) 0.3383(18) 0.040(3) Uiso 0.25 1 d . . . . .
O2AA O 1.0545(13) 0.4243(9) 0.3497(19) 0.045(4) Uiso 0.25 1 d . . . . .
O3AA O 0.9485(13) 0.4250(9) 0.2426(19) 0.043(4) Uiso 0.25 1 d . . . . .
O4AA O 0.997(2) 0.4504(14) 0.296(3) 0.067(6) Uiso 0.25 1 d . . . . .
C20 C 0.6824(16) 0.8340(8) -0.001(3) 0.130(8) Uani 0.85 1 d D . . A .
O4BA O 0.919(3) 0.7966(12) -0.007(3) 0.047(9) Uani 0.15 1 d . . . A 2
O5BA O 0.793(3) 0.6795(19) -0.012(5) 0.076(15) Uani 0.15 1 d . . . A .
O9AA O 0.9257(18) 0.3991(16) 0.003(4) 0.047(9) Uani 0.15 1 d . . . B .
O0BA O 0.8786(18) 0.5977(19) 0.152(3) 0.050(7) Uani 0.15 1 d . . . C .
O1BA O 1.0704(18) 0.4002(13) 0.141(3) 0.030(5) Uiso 0.15 1 d . . . B 1
O14 O 1.1240(18) 0.601(2) 0.396(2) 0.051(7) Uani 0.15 1 d . . . C 2
O3BA O 1.084(2) 0.7973(17) 0.168(3) 0.038(6) Uiso 0.15 1 d . . . A .
O17 O 0.8056(17) 0.5228(19) 0.005(2) 0.033(6) Uani 0.15 1 d . . . B .
O18 O 1.1959(16) 0.5269(10) 0.394(2) 0.023(3) Uiso 0.15 1 d . . . B 2
O8BA O 0.6534(11) 0.7256(7) -0.3455(16) 0.034(3) Uiso 0.25 1 d . . . . .
O6BA O 0.7004(11) 0.7728(7) -0.2524(15) 0.033(3) Uiso 0.25 1 d . . . . .
O7BA O 0.6968(18) 0.7643(13) -0.326(3) 0.066(6) Uiso 0.25 1 d . . . . .
O7AA O 1.2980(10) 0.4259(7) 0.3480(14) 0.047(3) Uiso 0.3333 1 d . . . . .
O9BA O 1.2770(17) 0.594(3) 0.402(2) 0.047(7) Uani 0.15 1 d . . . C 2
O0CA O 0.7240(18) 0.598(2) -0.151(3) 0.052(7) Uani 0.15 1 d . . . . .
O57 O 0.499(6) 0.762(4) -0.669(9) 0.11(3) Uiso 0.1 1 d . . . . .
O2CA O 1.3278(19) 0.4604(15) 0.330(3) 0.092(7) Uiso 0.3333 1 d . . . . .
O2BA O 1.213(4) 0.680(3) 0.417(5) 0.081(14) Uiso 0.15 1 d . . . A .
O1CA O 1.301(2) 0.4330(16) 0.272(3) 0.102(9) Uiso 0.3333 1 d . . . . .
O3CA O 0.666(4) 0.586(4) -0.003(6) 0.22(3) Uiso 0.25 1 d . . . D 1
C10 C 0.581(6) 0.646(3) -0.589(8) 0.124(15) Uiso 0.1 1 d D . . E -1
C13 C 0.595(6) 0.635(4) -0.728(7) 0.124(15) Uiso 0.1 1 d G . . E -1
H13A H 0.6562 0.6137 -0.6965 0.124(15) Uiso 0.1 1 d G . . E -1
H13B H 0.5386 0.6374 -0.8336 0.124(15) Uiso 0.1 1 d G . . E -1
H10 H 0.5177 0.6725 -0.6427 0.124(15) Uiso 0.1 1 d G . . E -1
O19 O 0.648(5) 0.690(3) -0.557(6) 0.124(15) Uiso 0.1 1 d G . . E -1
O1A O 0.611(6) 0.700(3) -0.684(8) 0.124(15) Uiso 0.1 1 d G . . E -1
O1B O 0.570(5) 0.601(3) -0.673(7) 0.124(15) Uiso 0.1 1 d G . . E -1
C15 C 0.581(6) 0.560(4) -0.242(6) 0.133(17) Uiso 0.1 1 d D . . F 1
C16 C 0.624(6) 0.500(4) -0.079(7) 0.133(17) Uiso 0.1 1 d G . . F 1
H16 H 0.6080 0.4481 -0.0927 0.133(17) Uiso 0.1 1 d G . . F 1
H15 H 0.5992 0.6097 -0.2052 0.133(17) Uiso 0.1 1 d G . . F 1
O1F O 0.503(4) 0.541(4) -0.268(6) 0.133(17) Uiso 0.1 1 d G . . F 1
O1G O 0.544(6) 0.538(5) -0.138(8) 0.133(17) Uiso 0.1 1 d G . . F 1
O1H O 0.650(5) 0.517(5) -0.141(7) 0.133(17) Uiso 0.1 1 d G . . F 1
C9 C 0.822(4) 0.558(5) 0.238(7) 0.15(2) Uiso 0.1 1 d D . . C 2
C17 C 0.721(6) 0.501(5) 0.053(7) 0.15(2) Uiso 0.1 1 d G . . C 2
H17A H 0.6769 0.5259 -0.0406 0.15(2) Uiso 0.1 1 d G . . C 2
H17B H 0.7212 0.4492 0.0436 0.15(2) Uiso 0.1 1 d G . . C 2
H9 H 0.8516 0.5235 0.3145 0.15(2) Uiso 0.1 1 d G . . C 2
O1C O 0.731(6) 0.573(4) 0.175(8) 0.15(2) Uiso 0.1 1 d G . . C 2
O1D O 0.689(4) 0.512(4) 0.113(8) 0.15(2) Uiso 0.1 1 d G . . C 2
O1E O 0.809(5) 0.528(5) 0.138(9) 0.15(2) Uiso 0.1 1 d G . . C 2
C14 C 0.914(3) 0.887(5) 0.058(9) 0.132(18) Uiso 0.1 1 d D . . A 1
C1A C 1.056(3) 0.913(5) 0.152(9) 0.132(18) Uiso 0.1 1 d G . . A 1
H1AA H 1.0920 0.9543 0.2186 0.132(18) Uiso 0.1 1 d G . . A 1
H1AB H 1.1020 0.8818 0.1601 0.132(18) Uiso 0.1 1 d G . . A 1
H14 H 0.8928 0.8479 -0.0078 0.132(18) Uiso 0.1 1 d G . . A 1
O1I O 0.913(5) 0.946(4) 0.006(7) 0.132(18) Uiso 0.1 1 d G . . A 1
O1J O 0.988(6) 0.934(4) 0.021(9) 0.132(18) Uiso 0.1 1 d G . . A 1
O1K O 1.009(4) 0.879(4) 0.175(7) 0.132(18) Uiso 0.1 1 d G . . A 1
C1B C 1.172(4) 0.638(4) 0.577(9) 0.129(17) Uiso 0.1 1 d D . . C -1
C1C C 1.306(4) 0.692(4) 0.711(7) 0.129(17) Uiso 0.1 1 d G . . C -1
H1CA H 1.3196 0.7292 0.7764 0.129(17) Uiso 0.1 1 d G . . C -1
H1CB H 1.3686 0.6772 0.7387 0.129(17) Uiso 0.1 1 d G . . C -1
H1B H 1.1748 0.6081 0.5186 0.129(17) Uiso 0.1 1 d G . . C -1
O1L O 1.159(4) 0.704(4) 0.536(7) 0.129(17) Uiso 0.1 1 d G . . C -1
O1M O 1.246(5) 0.715(3) 0.582(8) 0.129(17) Uiso 0.1 1 d G . . C -1
O1N O 1.261(5) 0.639(4) 0.707(8) 0.129(17) Uiso 0.1 1 d G . . C -1
C1D C 1.075(3) 0.303(5) 0.241(8) 0.15(2) Uiso 0.1 1 d D . . B -1
C1E C 1.004(7) 0.208(3) 0.150(11) 0.15(2) Uiso 0.1 1 d G . . B -1
H1EA H 0.9731 0.1959 0.0536 0.15(2) Uiso 0.1 1 d G . . B -1
H1EB H 1.0105 0.1657 0.2010 0.15(2) Uiso 0.1 1 d G . . B -1
H1D H 1.0933 0.3047 0.3316 0.15(2) Uiso 0.1 1 d G . . B -1
O1O O 0.979(4) 0.313(4) 0.137(8) 0.15(2) Uiso 0.1 1 d G . . B -1
O1P O 0.948(4) 0.253(5) 0.144(9) 0.15(2) Uiso 0.1 1 d G . . B -1
O1Q O 1.088(5) 0.240(5) 0.220(9) 0.15(2) Uiso 0.1 1 d G . . B -1
C1H C 0.650(8) 0.824(6) 0.076(11) 0.17(3) Uiso 0.1 1 d D . . A -1
C1I C 0.609(9) 0.793(6) 0.177(11) 0.17(3) Uiso 0.1 1 d G . . A -1
H1IA H 0.6316 0.7469 0.2275 0.17(3) Uiso 0.1 1 d G . . A -1
H1IB H 0.5826 0.8251 0.2042 0.17(3) Uiso 0.1 1 d G . . A -1
H1H H 0.6137 0.8689 0.0280 0.17(3) Uiso 0.1 1 d G . . A -1
O1S O 0.586(8) 0.772(6) 0.008(8) 0.17(3) Uiso 0.1 1 d G . . A -1
O1V O 0.536(6) 0.785(5) 0.040(12) 0.17(3) Uiso 0.1 1 d G . . A -1
O1W O 0.681(6) 0.822(6) 0.200(8) 0.17(3) Uiso 0.1 1 d G . . A -1
C1F C 1.327(7) 0.487(3) 0.583(10) 0.15(2) Uiso 0.1 1 d D . . B -1
C1G C 1.337(7) 0.586(4) 0.654(10) 0.15(2) Uiso 0.1 1 d G . . B -1
H1GA H 1.2783 0.6194 0.5926 0.15(2) Uiso 0.1 1 d G . . B -1
H1GB H 1.3878 0.6023 0.7546 0.15(2) Uiso 0.1 1 d G . . B -1
H1F H 1.3945 0.4660 0.6586 0.15(2) Uiso 0.1 1 d G . . B -1
O1R O 1.329(6) 0.534(4) 0.515(8) 0.15(2) Uiso 0.1 1 d G . . B -1
O1T O 1.382(6) 0.582(2) 0.614(9) 0.15(2) Uiso 0.1 1 d G . . B -1
O1U O 1.305(6) 0.523(5) 0.641(9) 0.15(2) Uiso 0.1 1 d G . . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.2520 3.1860 '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
O5 Zr1 O5 108.5(3) 2_755 .
O5 Zr1 O7 70.1(2) . .
O5 Zr1 O7 69.9(2) 2_755 .
O5 Zr1 O7 69.9(2) . 2_755
O5 Zr1 O7 70.1(2) 2_755 2_755
O5 Zr1 O10 77.8(2) 2_755 2_755
O5 Zr1 O10 141.8(2) . 2_755
O5 Zr1 O10 77.8(2) . .
O5 Zr1 O10 141.8(2) 2_755 .
O5 Zr1 O16 142.2(2) . .
O5 Zr1 O16 142.2(2) 2_755 2_755
O5 Zr1 O16 77.7(2) . 2_755
O5 Zr1 O16 77.7(2) 2_755 .
O5 Zr1 O9AA 144.4(10) 2_755 2_755
O5 Zr1 O9AA 92.4(7) 2_755 .
O5 Zr1 O9AA 144.4(10) . .
O5 Zr1 O9AA 92.4(7) . 2_755
O5 Zr1 O1BA 93.5(7) 2_755 2_755
O5 Zr1 O1BA 144.7(7) . 2_755
O5 Zr1 O1BA 93.5(7) . .
O5 Zr1 O1BA 144.7(7) 2_755 .
O7 Zr1 O7 108.3(3) 2_755 .
O7 Zr1 O10 141.9(2) 2_755 .
O7 Zr1 O10 77.9(2) 2_755 2_755
O7 Zr1 O10 77.9(2) . .
O7 Zr1 O10 141.9(2) . 2_755
O7 Zr1 O16 78.0(2) 2_755 2_755
O7 Zr1 O16 141.9(2) . 2_755
O7 Zr1 O16 78.0(2) . .
O7 Zr1 O16 141.9(2) 2_755 .
O7 Zr1 O9AA 91.8(11) . .
O7 Zr1 O9AA 91.8(11) 2_755 2_755
O7 Zr1 O9AA 145.7(10) . 2_755
O7 Zr1 O9AA 145.7(10) 2_755 .
O7 Zr1 O1BA 144.9(7) 2_755 .
O7 Zr1 O1BA 93.5(7) . .
O7 Zr1 O1BA 93.5(7) 2_755 2_755
O7 Zr1 O1BA 144.9(7) . 2_755
O10 Zr1 O10 121.0(4) . 2_755
O10 Zr1 O9AA 68.3(9) . .
O10 Zr1 O9AA 68.3(9) 2_755 2_755
O10 Zr1 O9AA 69.5(12) . 2_755
O10 Zr1 O9AA 69.5(11) 2_755 .
O16 Zr1 O10 75.8(3) 2_755 .
O16 Zr1 O10 76.0(3) . .
O16 Zr1 O10 75.8(3) . 2_755
O16 Zr1 O10 76.0(3) 2_755 2_755
O16 Zr1 O16 120.8(4) 2_755 .
O16 Zr1 O9AA 103.4(9) . 2_755
O16 Zr1 O9AA 103.4(9) 2_755 .
O16 Zr1 O9AA 17.4(8) 2_755 2_755
O16 Zr1 O9AA 17.4(8) . .
O9AA Zr1 O9AA 86.0(17) . 2_755
O1BA Zr1 O10 19.2(7) 2_755 2_755
O1BA Zr1 O10 101.8(8) 2_755 .
O1BA Zr1 O10 19.2(7) . .
O1BA Zr1 O10 101.8(8) . 2_755
O1BA Zr1 O16 68.2(7) 2_755 .
O1BA Zr1 O16 68.3(7) 2_755 2_755
O1BA Zr1 O16 68.2(7) . 2_755
O1BA Zr1 O16 68.3(7) . .
O1BA Zr1 O9AA 57.2(13) 2_755 .
O1BA Zr1 O9AA 56.1(10) . .
O1BA Zr1 O9AA 56.1(10) 2_755 2_755
O1BA Zr1 O9AA 57.2(13) . 2_755
O1BA Zr1 O1BA 82.6(14) 2_755 .
O5 Zr2 O6 74.30(16) 2_755 .
O5 Zr2 O7 70.2(2) 2_755 .
O5 Zr2 O8 117.11(18) 2_755 .
O5 Zr2 O15 142.0(2) 2_755 .
O5 Zr2 O20 77.1(3) 2_755 .
O5 Zr2 O2 77.6(2) 2_755 .
O5 Zr2 O4 142.3(3) 2_755 .
O5 Zr2 O0BA 143.9(10) 2_755 .
O5 Zr2 O17 91.3(8) 2_755 .
O7 Zr2 O6 116.90(18) . .
O7 Zr2 O8 74.21(17) . .
O7 Zr2 O15 141.7(2) . .
O7 Zr2 O20 77.3(3) . .
O7 Zr2 O2 142.2(3) . .
O7 Zr2 O4 77.7(2) . .
O7 Zr2 O0BA 90.4(9) . .
O7 Zr2 O17 90.0(8) . .
O8 Zr2 O6 78.21(16) . .
O15 Zr2 O6 71.5(2) . .
O15 Zr2 O8 71.3(2) . .
O15 Zr2 O0BA 70.2(11) . .
O15 Zr2 O17 105.2(9) . .
O20 Zr2 O6 140.3(2) . .
O20 Zr2 O8 140.3(2) . .
O20 Zr2 O15 121.75(15) . .
O20 Zr2 O2 76.6(3) . .
O20 Zr2 O4 77.0(3) . .
O20 Zr2 O0BA 68.9(9) . .
O20 Zr2 O17 16.6(8) . .
O2 Zr2 O6 70.8(2) . .
O2 Zr2 O8 140.5(3) . .
O2 Zr2 O15 76.0(3) . .
O2 Zr2 O4 121.72(16) . .
O2 Zr2 O0BA 105.0(7) . .
O2 Zr2 O17 71.1(7) . .
O4 Zr2 O6 140.2(3) . .
O4 Zr2 O8 70.4(2) . .
O4 Zr2 O15 75.6(3) . .
O4 Zr2 O0BA 16.8(6) . .
O4 Zr2 O17 69.0(6) . .
O1AA Zr2 O5 99.77(18) . 2_755
O1AA Zr2 O6 70.96(17) . .
O1AA Zr2 O7 66.04(16) . .
O1AA Zr2 O8 17.35(18) . .
O1AA Zr2 O15 84.4(2) . .
O1AA Zr2 O20 141.6(2) . .
O1AA Zr2 O2 140.9(2) . .
O1AA Zr2 O4 84.3(2) . .
O1AA Zr2 O0BA 99.5(7) . .
O1AA Zr2 O17 147.7(6) . .
O11 Zr2 O5 66.01(16) . 2_755
O11 Zr2 O6 17.30(17) . .
O11 Zr2 O7 99.60(18) . .
O11 Zr2 O8 71.18(16) . .
O11 Zr2 O15 84.6(2) . .
O11 Zr2 O20 141.4(2) . .
O11 Zr2 O2 84.5(2) . .
O11 Zr2 O4 140.7(2) . .
O11 Zr2 O1AA 59.94(16) . .
O11 Zr2 O0BA 149.5(9) . .
O11 Zr2 O17 150.0(6) . .
O0BA Zr2 O6 141.3(10) . .
O0BA Zr2 O8 84.2(7) . .
O0BA Zr2 O17 57.5(11) . .
O17 Zr2 O6 141.3(6) . .
O17 Zr2 O8 138.7(6) . .
O5 Zr3 O6 74.30(16) . 2_755
O5 Zr3 O8 117.05(18) . .
O5 Zr3 O22 77.9(2) . .
O5 Zr3 O1 77.8(2) . .
O5 Zr3 O3 141.5(3) . .
O5 Zr3 O0AA 141.4(2) . .
O5 Zr3 O14 145.9(11) . .
O5 Zr3 O18 92.4(6) . .
O6 Zr3 O8 78.13(16) 2_755 .
O7 Zr3 O5 70.3(2) . .
O7 Zr3 O6 117.00(18) . 2_755
O7 Zr3 O8 74.22(17) . .
O7 Zr3 O22 77.4(2) . .
O7 Zr3 O1 142.5(3) . .
O7 Zr3 O3 77.1(2) . .
O7 Zr3 O0AA 142.0(2) . .
O7 Zr3 O14 92.2(7) . .
O7 Zr3 O18 91.7(6) . .
O22 Zr3 O6 140.9(2) . 2_755
O22 Zr3 O8 140.0(2) . .
O22 Zr3 O1 77.1(3) . .
O22 Zr3 O3 75.5(3) . .
O22 Zr3 O0AA 121.47(14) . .
O22 Zr3 O14 69.6(12) . .
O22 Zr3 O18 17.7(6) . .
O1 Zr3 O6 70.6(2) . 2_755
O1 Zr3 O8 140.1(3) . .
O1 Zr3 O3 121.64(15) . .
O1 Zr3 O0AA 75.3(3) . .
O1 Zr3 O14 104.0(7) . .
O3 Zr3 O6 141.1(3) . 2_755
O3 Zr3 O8 71.1(2) . .
O3 Zr3 O0AA 76.9(3) . .
O3 Zr3 O14 17.7(6) . .
O0AA Zr3 O6 70.9(2) . 2_755
O0AA Zr3 O8 71.4(2) . .
O0AA Zr3 O14 68.6(10) . .
O1AA Zr3 O5 99.68(18) . .
O1AA Zr3 O6 71.01(16) . 2_755
O1AA Zr3 O7 65.95(17) . .
O1AA Zr3 O8 17.38(18) . .
O1AA Zr3 O22 141.4(2) . .
O1AA Zr3 O1 140.7(2) . .
O1AA Zr3 O3 84.78(19) . .
O1AA Zr3 O0AA 84.5(2) . .
O1AA Zr3 O14 99.3(9) . .
O1AA Zr3 O18 148.6(6) . .
O11 Zr3 O5 65.87(16) 2_755 .
O11 Zr3 O6 17.39(18) 2_755 2_755
O11 Zr3 O7 99.61(18) 2_755 .
O11 Zr3 O8 71.17(16) 2_755 .
O11 Zr3 O22 142.0(2) 2_755 .
O11 Zr3 O1 84.3(2) 2_755 .
O11 Zr3 O3 141.5(2) 2_755 .
O11 Zr3 O0AA 84.2(2) 2_755 .
O11 Zr3 O1AA 60.00(16) 2_755 .
O11 Zr3 O14 148.0(12) 2_755 .
O11 Zr3 O18 149.8(6) 2_755 .
O14 Zr3 O6 139.1(11) . 2_755
O14 Zr3 O8 83.8(10) . .
O18 Zr3 O6 140.4(6) . 2_755
O18 Zr3 O8 139.0(6) . .
O18 Zr3 O1 70.1(6) . .
O18 Zr3 O3 68.2(6) . .
O18 Zr3 O0AA 103.8(6) . .
O18 Zr3 O14 57.9(12) . .
O6 Zr4 O6 125.2(2) 2_755 .
O6 Zr4 O4BA 141.9(9) . 2_755
O6 Zr4 O4BA 82.1(9) 2_755 2_755
O6 Zr4 O4BA 82.1(9) . .
O6 Zr4 O4BA 141.9(9) 2_755 .
O12 Zr4 O6 140.3(2) 2_755 .
O12 Zr4 O6 70.9(2) . .
O12 Zr4 O6 70.9(2) 2_755 2_755
O12 Zr4 O6 140.3(2) . 2_755
O12 Zr4 O12 122.7(4) . 2_755
O12 Zr4 O4BA 106.4(9) . 2_755
O12 Zr4 O4BA 16.4(8) 2_755 2_755
O12 Zr4 O4BA 16.4(8) . .
O12 Zr4 O4BA 106.4(9) 2_755 .
O13 Zr4 O6 140.5(2) 2_755 2_755
O13 Zr4 O6 70.6(2) . 2_755
O13 Zr4 O6 70.6(2) 2_755 .
O13 Zr4 O6 140.5(2) . .
O13 Zr4 O12 76.6(3) . .
O13 Zr4 O12 76.6(3) 2_755 2_755
O13 Zr4 O12 77.0(3) 2_755 .
O13 Zr4 O12 77.0(3) . 2_755
O13 Zr4 O13 122.9(3) 2_755 .
O13 Zr4 O4BA 71.8(9) 2_755 2_755
O13 Zr4 O4BA 68.8(7) . 2_755
O13 Zr4 O4BA 71.8(9) . .
O13 Zr4 O4BA 68.8(7) 2_755 .
O1AA Zr4 O6 71.19(15) 2_755 .
O1AA Zr4 O6 71.17(16) . .
O1AA Zr4 O6 71.19(15) . 2_755
O1AA Zr4 O6 71.17(16) 2_755 2_755
O1AA Zr4 O12 141.3(2) . 2_755
O1AA Zr4 O12 83.7(2) . .
O1AA Zr4 O12 141.3(2) 2_755 .
O1AA Zr4 O12 83.7(2) 2_755 2_755
O1AA Zr4 O13 141.1(2) . 2_755
O1AA Zr4 O13 141.1(2) 2_755 .
O1AA Zr4 O13 83.8(2) 2_755 2_755
O1AA Zr4 O13 83.8(2) . .
O1AA Zr4 O1AA 91.1(2) 2_755 .
O1AA Zr4 O11 60.64(16) 2_755 .
O1AA Zr4 O11 60.64(16) . 2_755
O1AA Zr4 O11 60.47(16) . .
O1AA Zr4 O11 60.47(16) 2_755 2_755
O1AA Zr4 O4BA 98.7(7) . .
O1AA Zr4 O4BA 98.7(7) 2_755 2_755
O1AA Zr4 O4BA 146.9(9) . 2_755
O1AA Zr4 O4BA 146.9(9) 2_755 .
O11 Zr4 O6 17.15(17) . .
O11 Zr4 O6 108.00(15) . 2_755
O11 Zr4 O6 17.15(17) 2_755 2_755
O11 Zr4 O6 108.00(15) 2_755 .
O11 Zr4 O12 141.0(2) . 2_755
O11 Zr4 O12 84.0(2) . .
O11 Zr4 O12 84.0(2) 2_755 2_755
O11 Zr4 O12 141.0(2) 2_755 .
O11 Zr4 O13 141.0(2) . .
O11 Zr4 O13 141.0(2) 2_755 2_755
O11 Zr4 O13 83.9(2) 2_755 .
O11 Zr4 O13 83.9(2) . 2_755
O11 Zr4 O11 90.9(2) . 2_755
O11 Zr4 O4BA 150.1(7) 2_755 .
O11 Zr4 O4BA 97.1(9) 2_755 2_755
O11 Zr4 O4BA 97.1(9) . .
O11 Zr4 O4BA 150.1(7) . 2_755
O4BA Zr4 O4BA 90.2(16) . 2_755
Zr1 O5 Zr3 109.7(2) . .
Zr2 O5 Zr1 110.0(2) 2_755 .
Zr2 O5 Zr3 110.0(3) 2_755 .
Zr2 O6 Zr4 100.30(18) . .
Zr3 O6 Zr2 100.70(17) 2_755 .
Zr3 O6 Zr4 100.52(18) 2_755 .
O11 O6 Zr2 62.9(4) . .
O11 O6 Zr3 63.5(4) . 2_755
O11 O6 Zr4 61.4(4) . .
Zr2 O7 Zr1 109.9(2) . .
Zr3 O7 Zr1 109.9(2) . .
Zr3 O7 Zr2 110.3(3) . .
Zr2 O8 Zr4 100.31(18) . .
Zr3 O8 Zr2 100.58(17) . .
Zr3 O8 Zr4 100.32(18) . .
O1AA O8 Zr2 63.2(4) . .
O1AA O8 Zr3 63.7(4) . .
O1AA O8 Zr4 60.7(4) . .
C29 O10 Zr1 129.7(6) . .
O1BA O10 Zr1 79(2) . .
O1BA O10 C29 151(2) . .
C21 O12 Zr4 134.1(6) . .
O4BA O12 Zr4 87(4) . .
O4BA O12 C21 138(4) . .
C21 O15 Zr2 131.4(6) . .
O5BA O15 Zr2 94(4) . .
O5BA O15 C21 133(4) . .
C41 O16 Zr1 130.2(5) . .
O9AA O16 Zr1 88(3) . .
O9AA O16 C41 142(3) . .
C41 O20 Zr2 132.8(6) . .
O17 O20 Zr2 87(3) . .
O17 O20 C41 140(3) . .
O12 C21 O15 126.4(8) . .
O12 C21 C34 118.6(9) . .
O12 C21 O4BA 14.0(11) . .
O12 C21 O5BA 141.2(16) . .
O15 C21 C34 115.0(9) . .
O15 C21 O4BA 140.1(12) . .
O15 C21 O5BA 15.5(15) . .
C34 C21 O4BA 104.9(12) . .
C34 C21 O5BA 100.0(15) . .
O4BA C21 O5BA 154.4(18) . .
C29 O22 Zr3 131.7(6) . .
O18 O22 Zr3 81(2) . .
O18 O22 C29 147(2) . .
C2 C27 C29 119.1(11) . .
C4 C27 C29 120.2(10) . .
C4 C27 C2 120.7(11) . .
O10 C29 C27 113.9(9) . .
O10 C29 O18 141.3(9) . .
O22 C29 O10 129.8(7) . .
O22 C29 C27 116.3(8) . .
O22 C29 O18 11.5(8) . .
C27 C29 O18 104.8(9) . .
C2AA C34 C21 120.9(8) . .
C2AA C34 C4AA 118.0(8) . .
C4AA C34 C21 121.1(10) . .
O16 C41 C5AA 114.2(8) . 4_645
O16 C41 O9AA 13.1(11) . .
O16 C41 O17 141.8(11) . .
O20 C41 O16 128.7(7) . .
O20 C41 C5AA 117.1(8) . 4_645
O20 C41 O9AA 141.7(12) . .
O20 C41 O17 13.3(10) . .
C5AA C41 O9AA 101.2(12) 4_645 .
C5AA C41 O17 103.9(11) 4_645 .
O17 C41 O9AA 154.8(15) . .
C5 O1 Zr3 132.2(3) 2_755 .
O9BA O1 Zr3 89(2) . .
O9BA O1 C5 138(3) . 2_755
C5 O2 Zr2 132.0(3) . .
O0CA O2 Zr2 88(2) . .
O0CA O2 C5 140(2) . .
C6 O3 Zr3 132.0(3) . .
O14 O3 Zr3 83(2) . .
O14 O3 C6 145(2) . .
C6 O4 Zr2 132.2(3) . .
O0BA O4 Zr2 85(3) . .
O0BA O4 C6 142(3) . .
O1 C5 C7 116.6(4) 2_755 .
O1 C5 O9BA 15.1(9) 2_755 2_755
O1 C5 O0CA 141.1(8) 2_755 .
O2 C5 O1 127.3(4) . 2_755
O2 C5 C7 116.1(4) . .
O2 C5 O9BA 141.6(8) . 2_755
O2 C5 O0CA 13.9(8) . .
C7 C5 O9BA 102.1(8) . 2_755
C7 C5 O0CA 102.3(8) . .
O9BA C5 O0CA 155.2(11) 2_755 .
O3 C6 C8 116.3(4) . .
O3 C6 O0BA 139.9(8) . .
O3 C6 O14 12.1(7) . .
O4 C6 O3 127.6(4) . .
O4 C6 C8 116.1(4) . .
O4 C6 O0BA 12.6(9) . .
O4 C6 O14 139.5(8) . .
C8 C6 O0BA 103.7(8) . .
C8 C6 O14 104.3(8) . .
O0BA C6 O14 151.9(11) . .
C1 C7 C5 120.2(6) . .
C1 C7 C3 119.8(6) . .
C3 C7 C5 119.7(5) . .
C0AA C8 C6 120.0(6) . .
C12 C8 C6 120.2(6) . .
C12 C8 C0AA 119.5(6) . .
C18 O0AA Zr3 131.4(6) . .
O2BA O0AA Zr3 99(4) . .
O2BA O0AA C18 129(4) . .
C27 C2 C11 114.0(13) . .
C27 C2 C1D 123(4) . .
C11 C2 C1D 113(4) . .
C27 C4 C1AA 115.8(13) . .
C27 C4 C1F 120(4) . .
C1AA C4 C1F 119(4) . .
C8 C0AA C12 119.5(8) . 2_756
C8 C0AA C1B 120(3) . .
C12 C0AA C1B 117(3) 2_756 .
C19 C1AA C4 125.7(12) . .
C19 C11 C2 124.9(11) . .
C8 C12 C0AA 119.4(9) . 2_756
C8 C12 C9 128(4) . .
C0AA C12 C9 111(4) 2_756 .
C18 O13 Zr4 134.6(6) . .
O3BA O13 Zr4 99(3) . .
O3BA O13 C18 126(3) . .
C1AA C19 C11 118.0(9) . .
C1AA C19 C18 120.2(10) . 4_746
C11 C19 C18 121.5(10) . 4_746
C7 C1 C3 120.9(8) . 2_654
C7 C1 C15 127(3) . .
C3 C1 C15 105(3) 2_654 .
C34 C2AA C20 121.3(12) . .
C7 C3 C1 119.1(7) . 2_654
C7 C3 C10 120(3) . .
C1 C3 C10 107(3) 2_654 .
C34 C4AA C3AA 121.4(12) . .
C34 C4AA C14 116(4) . .
C3AA C4AA C14 115(4) . .
C5AA C3AA C4AA 121.3(15) . .
C3AA C5AA C41 120.6(11) . 4_655
C3AA C5AA C20 121.2(12) . .
C20 C5AA C41 118.2(11) . 4_655
O0AA C18 C19 114.9(9) . 4_756
O0AA C18 O3BA 142.9(14) . .
O0AA C18 O2BA 19.2(16) . .
O13 C18 O0AA 126.1(8) . .
O13 C18 C19 119.0(9) . 4_756
O13 C18 O3BA 16.8(12) . .
O13 C18 O2BA 145.1(18) . .
C19 C18 O3BA 102.2(14) 4_756 .
C19 C18 O2BA 95.7(18) 4_756 .
O3BA C18 O2BA 162(2) . .
Zr2 O1AA Zr3 116.22(17) . .
Zr4 O1AA Zr2 117.43(19) . .
Zr4 O1AA Zr3 117.15(19) . .
O8 O1AA Zr2 99.5(5) . .
O8 O1AA Zr3 98.9(5) . .
O8 O1AA Zr4 102.2(5) . .
Zr3 O11 Zr2 116.60(17) 2_755 .
Zr4 O11 Zr2 117.17(18) . .
Zr4 O11 Zr3 117.18(18) . 2_755
O6 O11 Zr2 99.8(5) . .
O6 O11 Zr3 99.1(5) . 2_755
O6 O11 Zr4 101.5(5) . .
O8AA O6AA O9 46.4(15) . .
O9 O8AA O6AA 70(2) . .
O3AA O5AA O2AA 74(2) . .
O4AA O5AA O2AA 49(4) . .
O4AA O5AA O3AA 40(4) . .
O8AA O9 O6AA 64(2) . .
O5AA O2AA O3AA 52.8(17) . .
O4AA O2AA O5AA 30(2) . .
O4AA O2AA O3AA 32.5(19) . .
O5AA O3AA O2AA 53.2(17) . .
O4AA O3AA O5AA 28(2) . .
O4AA O3AA O2AA 37(2) . .
O5AA O4AA O2AA 101(5) . .
O5AA O4AA O3AA 111(5) . .
O3AA O4AA O2AA 111(3) . .
C2AA C20 C1H 122(5) . .
C5AA C20 C2AA 116.2(16) . .
C5AA C20 C1H 112(4) . .
O12 O4BA Zr4 76(3) . .
O12 O4BA C21 28(3) . .
C21 O4BA Zr4 104.0(11) . .
O15 O5BA Zr2 69(4) . .
O15 O5BA C21 31(3) . .
C21 O5BA Zr2 100.1(15) . .
O16 O9AA Zr1 75(3) . .
O16 O9AA C41 25(2) . .
C41 O9AA Zr1 99.7(15) . .
O4 O0BA Zr2 78(2) . .
O4 O0BA C6 25(2) . .
C6 O0BA Zr2 103.1(10) . .
O10 O1BA Zr1 81(2) . .
O3 O14 Zr3 80(2) . .
O3 O14 C6 22.9(15) . .
C6 O14 Zr3 102.4(11) . .
O13 O3BA Zr4 67(3) . .
O13 O3BA C18 37(3) . .
C18 O3BA Zr4 103.4(16) . .
O20 O17 Zr2 77(3) . .
O20 O17 C41 26(3) . .
C41 O17 Zr2 103.0(12) . .
O22 O18 Zr3 81(2) . .
O22 O18 C29 21.5(14) . .
C29 O18 Zr3 102.5(11) . .
O7BA O8BA O6BA 48.6(18) . .
O7BA O6BA O8BA 51.0(17) . .
O6BA O7BA O8BA 80(2) . .
O2CA O7AA O1CA 42.9(18) . .
O1 O9BA Zr3 73(2) . .
O1 O9BA C5 27.4(17) . 2_755
C5 O9BA Zr3 99.6(10) 2_755 .
O2 O0CA Zr2 75(2) . .
O2 O0CA C5 25.7(17) . .
C5 O0CA Zr2 100.3(10) . .
O1CA O2CA O7AA 74(3) . .
O0AA O2BA Zr3 62(4) . .
O0AA O2BA C18 32(3) . .
C18 O2BA Zr3 93(2) . .
O2CA O1CA O7AA 63(3) . .
O19 C10 C3 146(5) . .
O19 C10 O1B 103.2 . .
O1B C10 C3 99(4) . .
O1B C13 O1A 105.7 . .
O1A O19 C10 99.0 . .
O19 O1A C13 101.2 . .
C13 O1B C10 104.7 . .
O1F C15 C1 111(6) . .
O1H C15 C1 139(6) . .
O1H C15 O1F 103.2 . .
O1H C16 O1G 105.7 . .
O1G O1F C15 99.0 . .
O1F O1G C16 101.3 . .
C16 O1H C15 104.8 . .
O1C C9 C12 128(7) . .
O1E C9 C12 125(7) . .
O1E C9 O1C 103.2 . .
O1E C17 O1D 105.7 . .
O1D O1C C9 99.0 . .
O1C O1D C17 101.2 . .
C17 O1E C9 104.8 . .
O1I C14 C4AA 113(6) . .
O1K C14 C4AA 139(6) . .
O1K C14 O1I 103.2 . .
O1K C1A O1J 105.7 . .
O1J O1I C14 99.0 . .
O1I O1J C1A 101.2 . .
O1J O1J C1A 111(10) 2_755 .
O1J O1J O1I 148(10) 2_755 .
C1A O1K C14 104.8 . .
O1L C1B C0AA 115(6) . .
O1N C1B C0AA 124(6) . .
O1N C1B O1L 103.21(6) . .
O1N C1C O1M 105.7 . .
O1M O1L C1B 99.0 . .
O1L O1M C1C 101.2 . .
C1C O1N C1B 104.8 . .
O1O C1D C2 151(7) . .
O1Q C1D C2 104(7) . .
O1Q C1D O1O 103.2 . .
O1Q C1E O1P 105.7 . .
O1P O1O C1D 99.0 . .
O1O O1P C1E 101.3 . .
C1E O1Q C1D 104.7 . .
O1S C1H C20 104(8) . .
O1W C1H C20 144(8) . .
O1W C1H O1S 103.2 . .
O1W C1I O1V 105.7 . .
O1V O1S C1H 99.0 . .
O1S O1V C1I 101.2 . .
C1I O1W C1H 104.8 . .
O1R C1F C4 132(7) . .
O1U C1F C4 107(7) . .
O1U C1F O1R 103.2 . .
O1U C1G O1T 105.7 . .
O1T O1R C1F 99.0 . .
O1R O1T C1G 101.24(10) . .
C1G O1U C1F 104.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O5 2.140(5) 2_755
Zr1 O5 2.140(5) .
Zr1 O7 2.144(6) 2_755
Zr1 O7 2.144(6) .
Zr1 O10 2.226(6) .
Zr1 O10 2.226(6) 2_755
Zr1 O16 2.220(6) 2_755
Zr1 O16 2.220(6) .
Zr1 O9AA 2.30(3) .
Zr1 O9AA 2.30(3) 2_755
Zr1 O1BA 2.21(3) 2_755
Zr1 O1BA 2.21(3) .
Zr2 O5 2.133(6) 2_755
Zr2 O6 2.277(4) .
Zr2 O7 2.134(6) .
Zr2 O8 2.276(4) .
Zr2 O15 2.227(6) .
Zr2 O20 2.210(6) .
Zr2 O2 2.219(3) .
Zr2 O4 2.220(3) .
Zr2 O1AA 2.058(4) .
Zr2 O11 2.057(4) .
Zr2 O0BA 2.26(3) .
Zr2 O17 2.27(3) .
Zr3 O5 2.141(6) .
Zr3 O6 2.270(4) 2_755
Zr3 O7 2.133(6) .
Zr3 O8 2.275(4) .
Zr3 O22 2.209(6) .
Zr3 O1 2.213(3) .
Zr3 O3 2.221(3) .
Zr3 O0AA 2.232(5) .
Zr3 O1AA 2.065(4) .
Zr3 O11 2.057(4) 2_755
Zr3 O14 2.24(2) .
Zr3 O18 2.21(2) .
Zr4 O6 2.283(5) 2_755
Zr4 O6 2.283(5) .
Zr4 O12 2.220(6) 2_755
Zr4 O12 2.220(6) .
Zr4 O13 2.218(6) .
Zr4 O13 2.218(6) 2_755
Zr4 O1AA 2.038(4) 2_755
Zr4 O1AA 2.038(4) .
Zr4 O11 2.045(4) 2_755
Zr4 O11 2.045(4) .
Zr4 O4BA 2.28(4) 2_755
Zr4 O4BA 2.28(4) .
O5 Zr2 2.133(6) 2_755
O6 Zr3 2.270(4) 2_755
O6 O11 0.687(7) .
O8 O1AA 0.688(7) .
O10 C29 1.292(11) .
O10 O1BA 0.74(3) .
O12 C21 1.253(12) .
O12 O4BA 0.65(3) .
O15 C21 1.301(13) .
O15 O5BA 0.67(3) .
O16 C41 1.290(10) .
O16 O9AA 0.69(3) .
O20 C41 1.255(11) .
O20 O17 0.65(3) .
C21 C34 1.488(11) .
C21 O4BA 1.79(4) .
C21 O5BA 1.83(3) .
O22 C29 1.253(12) .
O22 O18 0.68(2) .
C27 C29 1.504(12) .
C27 C2 1.417(17) .
C27 C4 1.401(18) .
C29 O18 1.86(2) .
C34 C2AA 1.351(16) .
C34 C4AA 1.357(14) .
C41 C5AA 1.520(11) 4_645
C41 O9AA 1.88(3) .
C41 O17 1.80(4) .
O1 C5 1.281(6) 2_755
O1 O9BA 0.72(2) .
O2 C5 1.281(6) .
O2 O0CA 0.71(2) .
O3 C6 1.274(6) .
O3 O14 0.69(2) .
O4 C6 1.272(6) .
O4 O0BA 0.65(2) .
C5 O1 1.281(6) 2_755
C5 C7 1.501(6) .
C5 O9BA 1.88(3) 2_755
C5 O0CA 1.88(3) .
C6 C8 1.508(6) .
C6 O0BA 1.83(3) .
C6 O14 1.88(3) .
C7 C1 1.338(11) .
C7 C3 1.357(10) .
C8 C0AA 1.350(10) .
C8 C12 1.340(11) .
O0AA C18 1.300(12) .
O0AA O2BA 0.82(5) .
C2 C11 1.440(16) .
C2 C1D 1.72(3) .
C4 C1AA 1.403(14) .
C4 C1F 1.71(3) .
C0AA C12 1.418(11) 2_756
C0AA C1B 1.71(3) .
C1AA C19 1.292(18) .
C11 C19 1.296(18) .
C12 C0AA 1.418(11) 2_756
C12 C9 1.72(3) .
O13 C18 1.245(12) .
O13 O3BA 0.60(3) .
C19 C18 1.502(11) 4_746
C1 C3 1.418(9) 2_654
C1 C15 1.72(3) .
C2AA C20 1.460(17) .
C3 C1 1.418(9) 2_654
C3 C10 1.72(3) .
C4AA C3AA 1.358(13) .
C4AA C14 1.72(3) .
C3AA C5AA 1.34(2) .
C5AA C41 1.520(11) 4_655
C5AA C20 1.36(2) .
C18 C19 1.502(11) 4_756
C18 O3BA 1.67(4) .
C18 O2BA 1.92(6) .
O11 Zr3 2.057(4) 2_755
O6AA O8AA 1.18(3) .
O6AA O9 1.23(3) .
O8AA O9 0.95(3) .
O5AA O2AA 1.30(3) .
O5AA O3AA 1.29(3) .
O5AA O4AA 0.66(3) .
O2AA O3AA 1.56(3) .
O2AA O4AA 1.00(3) .
O3AA O4AA 0.89(3) .
C20 C1H 1.70(3) .
O8BA O6BA 1.38(2) .
O8BA O7BA 1.08(3) .
O6BA O7BA 1.05(3) .
O7AA O2CA 1.09(3) .
O7AA O1CA 1.17(4) .
O9BA C5 1.88(3) 2_755
O2CA O1CA 0.83(3) .
C10 O19 1.4314 .
C10 O1B 1.4319 .
C13 O1A 1.4310 .
C13 O1B 1.4201 .
O19 O1A 1.4286 .
C15 O1F 1.4324 .
C15 O1H 1.4314 .
C16 O1G 1.4305 .
C16 O1H 1.4206 .
O1F O1G 1.4279 .
C9 O1C 1.4317 .
C9 O1E 1.4315 .
C17 O1D 1.4322 .
C17 O1E 1.4196 .
O1C O1D 1.4286 .
C14 O1I 1.4316 .
C14 O1K 1.4316 .
C1A O1J 1.4318 .
C1A O1K 1.4192 .
O1I O1J 1.4284 .
O1J O1J 1.04(12) 2_755
C1B O1L 1.4317 .
C1B O1N 1.4311 .
C1C O1M 1.4313 .
C1C O1N 1.4198 .
O1L O1M 1.4285 .
C1D O1O 1.4318 .
C1D O1Q 1.4309 .
C1E O1P 1.4304 .
C1E O1Q 1.4201 .
O1O O1P 1.4278 .
C1H O1S 1.4315 .
C1H O1W 1.4313 .
C1I O1V 1.4311 .
C1I O1W 1.4196 .
O1S O1V 1.4283 .
C1F O1R 1.4317 .
C1F O1U 1.4316 .
C1G O1T 1.4311 .
C1G O1U 1.4198 .
O1R O1T 1.4284 .
