#------------------------------------------------------------------------------
#$Date: 2020-06-28 01:20:44 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003603.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_4003603
loop_
_publ_author_name
'Gosselin, Eric J.'
'Decker, Gerald E.'
'McNichols, Brett W.'
'Baumann, James E.'
'Yap, Glenn P. A.'
'Sellinger, Alan'
'Bloch, Eric D.'
_publ_section_title
;
 Ligand-Based Phase Control in Porous Zirconium Coordination Cages
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01965
_journal_year                    2020
_chemical_formula_moiety         'C90 H72 O20 Zr6, 2(C3 H7 N O), 2(Cl)'
_chemical_formula_sum            'C96 H86 Cl2 N2 O22 Zr6'
_chemical_formula_weight         2237.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.9340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6473(3)
_cell_length_b                   19.6770(5)
_cell_length_c                   48.7602(12)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      46.20
_cell_measurement_theta_min      2.89
_cell_volume                     10177.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            44594
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        46.355
_diffrn_reflns_theta_max         46.355
_diffrn_reflns_theta_min         1.819
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  0.7491
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       rod
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     2550
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+523.2305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6873
_reflns_number_total             8671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01965_si_011.cif
_cod_data_source_block           eric303_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4003603
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.280
_shelx_estimated_absorpt_t_max   0.622
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.8126(2) 0.71390(10) 0.22719(4) 0.0442(6) Uani 1 1 d . . . . .
Zr2 Zr 1.1092(2) 0.72707(11) 0.25571(4) 0.0533(7) Uani 1 1 d . . . . .
Zr3 Zr 0.9752(2) 0.57480(10) 0.24695(4) 0.0508(7) Uani 1 1 d . . . . .
Zr4 Zr 0.3452(2) 0.67474(13) 0.59056(4) 0.0663(8) Uani 1 1 d . . . . .
Zr5 Zr 0.2386(2) 0.83154(13) 0.57708(4) 0.0558(7) Uani 1 1 d . . . . .
Zr6 Zr 0.5296(2) 0.80837(13) 0.60724(4) 0.0605(7) Uani 1 1 d . . . . .
Cl1 Cl 0.7938(8) 0.5463(3) 0.15778(13) 0.083(2) Uani 1 1 d . . . . .
Cl2A Cl 1.0354(9) 0.8632(4) 0.17711(15) 0.0721(6) Uani 0.842(10) 1 d . U P A 1
Cl2B Cl 1.124(5) 0.830(2) 0.1736(8) 0.0721(6) Uani 0.158(10) 1 d . U P A 2
O1 O 0.9433(14) 0.6734(7) 0.2569(3) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.9893(15) 0.7560(8) 0.2209(3) 0.052(3) Uani 1 1 d . . . . .
H2O H 1.010693 0.782385 0.205718 0.062 Uiso 1 1 calc R U . . .
O3 O 1.1395(15) 0.6304(8) 0.2383(3) 0.062(4) Uani 1 1 d . . . . .
H3O H 1.209144 0.615515 0.228947 0.074 Uiso 1 1 calc R U . . .
O4 O 0.8713(14) 0.6172(8) 0.2127(3) 0.053(3) Uani 1 1 d . . . . .
H4O H 0.854230 0.598044 0.194938 0.063 Uiso 1 1 calc R U . . .
O5 O 0.3985(14) 0.7715(8) 0.5765(3) 0.058(3) Uani 1 1 d . . . . .
O6 O 0.1960(15) 0.7396(9) 0.5965(3) 0.065(4) Uani 1 1 d . . . . .
H6O H 0.123814 0.729828 0.605975 0.078 Uiso 1 1 calc R U . . .
O7 O 0.3602(14) 0.8597(8) 0.6111(3) 0.057(3) Uani 1 1 d . . . . .
H7O H 0.342141 0.889885 0.625409 0.069 Uiso 1 1 calc R U . . .
O8 O 0.4621(15) 0.7170(9) 0.6237(3) 0.065(4) Uani 1 1 d . . . . .
H8O H 0.480015 0.699148 0.641716 0.079 Uiso 1 1 calc R U . . .
C1 C 0.7572(15) 0.7606(10) 0.1794(3) 0.068(3) Uani 1 1 d G U . . .
H1 H 0.822818 0.763951 0.167494 0.082 Uiso 1 1 calc R U . . .
C2 C 0.6747(17) 0.7044(8) 0.1814(3) 0.068(3) Uani 1 1 d G U . . .
H2 H 0.675524 0.663602 0.171053 0.082 Uiso 1 1 calc R U . . .
C3 C 0.5909(15) 0.7200(9) 0.2017(3) 0.068(3) Uani 1 1 d G U . . .
H3 H 0.525774 0.691391 0.207223 0.082 Uiso 1 1 calc R U . . .
C4 C 0.6216(16) 0.7858(9) 0.2122(3) 0.068(3) Uani 1 1 d G U . . .
H4 H 0.580518 0.808913 0.226018 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7243(17) 0.8109(8) 0.1985(3) 0.068(3) Uani 1 1 d G U . . .
H5 H 0.764101 0.853758 0.201464 0.082 Uiso 1 1 calc R U . . .
C6 C 1.293(2) 0.7631(11) 0.2295(3) 0.089(3) Uani 1 1 d G U . . .
H6 H 1.298110 0.746168 0.211368 0.107 Uiso 1 1 calc R U . . .
C7 C 1.2318(19) 0.8238(10) 0.2367(4) 0.089(3) Uani 1 1 d G U . . .
H7 H 1.188066 0.854480 0.224237 0.107 Uiso 1 1 calc R U . . .
C8 C 1.247(2) 0.8304(10) 0.2658(4) 0.089(3) Uani 1 1 d G U . . .
H8 H 1.215235 0.866341 0.276215 0.107 Uiso 1 1 calc R U . . .
C9 C 1.318(2) 0.7739(12) 0.2766(3) 0.089(3) Uani 1 1 d G U . . .
H9 H 1.342065 0.765358 0.295469 0.107 Uiso 1 1 calc R U . . .
C10 C 1.3467(18) 0.7323(9) 0.2541(5) 0.089(3) Uani 1 1 d G U . . .
H10 H 1.393290 0.691088 0.255391 0.107 Uiso 1 1 calc R U . . .
C11 C 0.980(2) 0.4788(10) 0.2132(4) 0.096(3) Uani 1 1 d G U . . .
H11 H 0.951177 0.487989 0.194628 0.115 Uiso 1 1 calc R U . . .
C12 C 1.106(2) 0.4861(10) 0.2252(5) 0.096(3) Uani 1 1 d G U . . .
H12 H 1.175709 0.501015 0.215961 0.115 Uiso 1 1 calc R U . . .
C13 C 1.1082(19) 0.4673(10) 0.2533(4) 0.096(3) Uani 1 1 d G U . . .
H13 H 1.180284 0.467303 0.266252 0.115 Uiso 1 1 calc R U . . .
C14 C 0.984(2) 0.4483(10) 0.2588(4) 0.096(3) Uani 1 1 d G U . . .
H14 H 0.958573 0.433443 0.276002 0.115 Uiso 1 1 calc R U . . .
C15 C 0.9048(17) 0.4555(10) 0.2340(5) 0.096(3) Uani 1 1 d G U . . .
H15 H 0.816978 0.446227 0.231735 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1762(18) 0.5884(11) 0.6018(5) 0.103(4) Uani 1 1 d G U . . .
H16 H 0.090094 0.601598 0.599822 0.123 Uiso 1 1 calc R U . . .
C17 C 0.243(2) 0.5563(11) 0.5813(3) 0.103(4) Uani 1 1 d G U . . .
H17 H 0.209112 0.544349 0.563296 0.123 Uiso 1 1 calc R U . . .
C18 C 0.369(2) 0.5454(10) 0.5925(4) 0.103(4) Uani 1 1 d G U . . .
H18 H 0.434017 0.524756 0.583337 0.123 Uiso 1 1 calc R U . . .
C19 C 0.380(2) 0.5706(12) 0.6199(4) 0.103(4) Uani 1 1 d G U . . .
H19 H 0.453996 0.569893 0.632251 0.123 Uiso 1 1 calc R U . . .
C20 C 0.261(2) 0.5972(10) 0.6256(4) 0.103(4) Uani 1 1 d G U . . .
H20 H 0.241440 0.617387 0.642439 0.123 Uiso 1 1 calc R U . . .
C21 C 0.0646(19) 0.8807(10) 0.6020(3) 0.078(3) Uani 1 1 d G U . . .
H21 H 0.061355 0.867779 0.620734 0.093 Uiso 1 1 calc R U . . .
C22 C 0.0063(17) 0.8460(9) 0.5788(4) 0.078(3) Uani 1 1 d G U . . .
H22 H -0.042755 0.805770 0.579187 0.093 Uiso 1 1 calc R U . . .
C23 C 0.0342(18) 0.8821(10) 0.5548(3) 0.078(3) Uani 1 1 d G U . . .
H23 H 0.007087 0.870156 0.536373 0.093 Uiso 1 1 calc R U . . .
C24 C 0.1097(18) 0.9391(9) 0.5633(3) 0.078(3) Uani 1 1 d G U . . .
H24 H 0.142003 0.971954 0.551459 0.093 Uiso 1 1 calc R U . . .
C25 C 0.1285(17) 0.9382(10) 0.5924(3) 0.078(3) Uani 1 1 d G U . . .
H25 H 0.175543 0.970485 0.603597 0.093 Uiso 1 1 calc R U . . .
C26 C 0.680(2) 0.7927(9) 0.6511(4) 0.090(3) Uani 1 1 d G U . . .
H26 H 0.689124 0.749196 0.659476 0.108 Uiso 1 1 calc R U . . .
C27 C 0.5909(17) 0.8432(12) 0.6571(4) 0.090(3) Uani 1 1 d G U . . .
H27 H 0.530181 0.839313 0.670220 0.108 Uiso 1 1 calc R U . . .
C28 C 0.6086(19) 0.9004(10) 0.6401(4) 0.090(3) Uani 1 1 d G U . . .
H28 H 0.561854 0.941505 0.639855 0.108 Uiso 1 1 calc R U . . .
C29 C 0.7086(19) 0.8853(11) 0.6236(4) 0.090(3) Uani 1 1 d G U . . .
H29 H 0.740372 0.914545 0.610344 0.108 Uiso 1 1 calc R U . . .
C30 C 0.7526(17) 0.8187(11) 0.6304(4) 0.090(3) Uani 1 1 d G U . . .
H30 H 0.819027 0.795691 0.622470 0.108 Uiso 1 1 calc R U . . .
O1_1 O 0.8004(17) 0.7883(8) 0.2607(3) 0.0647(16) Uani 1 1 d . U . . .
O2_1 O 0.9965(17) 0.7962(8) 0.2793(3) 0.0647(16) Uani 1 1 d . U . . .
O3_1 O 0.3579(17) 0.8932(9) 0.5528(3) 0.0656(16) Uani 1 1 d . U . . .
O4_1 O 0.5561(17) 0.8762(9) 0.5719(3) 0.0657(16) Uani 1 1 d . U . . .
C1_1 C 0.879(3) 0.7998(14) 0.2803(5) 0.0649(15) Uani 1 1 d . U . . .
C2_1 C 0.8410(16) 0.8159(9) 0.3091(2) 0.0652(14) Uani 1 1 d G U . . .
C3_1 C 0.7201(14) 0.8399(9) 0.3120(2) 0.0653(15) Uani 1 1 d G U . . .
H3_1 H 0.662603 0.846340 0.296242 0.078 Uiso 1 1 calc R U . . .
C4_1 C 0.6832(13) 0.8544(9) 0.3381(3) 0.0654(14) Uani 1 1 d G U . . .
H4_1 H 0.600578 0.870747 0.340066 0.078 Uiso 1 1 calc R U . . .
C5_1 C 0.7673(16) 0.8449(9) 0.3612(2) 0.0655(14) Uani 1 1 d G U . . .
C6_1 C 0.8882(14) 0.8209(9) 0.3582(2) 0.0655(14) Uani 1 1 d G U . . .
H6_1 H 0.945709 0.814476 0.374041 0.079 Uiso 1 1 calc R U . . .
C7_1 C 0.9251(13) 0.8064(9) 0.3322(3) 0.0654(15) Uani 1 1 d G U . . .
H7_1 H 1.007737 0.790071 0.330218 0.078 Uiso 1 1 calc R U . . .
C8_1 C 0.7297(17) 0.8585(8) 0.3901(2) 0.0658(14) Uani 1 1 d G U . . .
C9_1 C 0.6535(16) 0.9133(8) 0.3957(3) 0.0659(14) Uani 1 1 d G U . . .
H9_1 H 0.626296 0.944162 0.381398 0.079 Uiso 1 1 calc R U . . .
C10_1 C 0.6172(15) 0.9230(7) 0.4221(3) 0.0659(14) Uani 1 1 d G U . . .
H10_1 H 0.565183 0.960424 0.425892 0.079 Uiso 1 1 calc R U . . .
C11_1 C 0.6571(17) 0.8778(9) 0.4430(2) 0.0659(14) Uani 1 1 d G U . . .
C12_1 C 0.7332(16) 0.8230(8) 0.4374(3) 0.0660(14) Uani 1 1 d G U . . .
H12_1 H 0.760409 0.792082 0.451699 0.079 Uiso 1 1 calc R U . . .
C13_1 C 0.7695(16) 0.8133(7) 0.4110(3) 0.0660(14) Uani 1 1 d G U . . .
H13_1 H 0.821519 0.775816 0.407205 0.079 Uiso 1 1 calc R U . . .
C14_1 C 0.6141(15) 0.8887(9) 0.4719(2) 0.0659(14) Uani 1 1 d G U . . .
C15_1 C 0.4912(14) 0.9094(9) 0.4750(2) 0.0659(14) Uani 1 1 d G U . . .
H15_1 H 0.436966 0.921692 0.459289 0.079 Uiso 1 1 calc R U . . .
C16_1 C 0.4477(12) 0.9119(9) 0.5010(3) 0.0659(15) Uani 1 1 d G U . . .
H16_1 H 0.363790 0.926048 0.503153 0.079 Uiso 1 1 calc R U . . .
C17_1 C 0.5271(15) 0.8939(9) 0.5240(2) 0.0657(14) Uani 1 1 d G U . . .
C18_1 C 0.6500(14) 0.8732(9) 0.5209(2) 0.0658(15) Uani 1 1 d G U . . .
H18_1 H 0.704201 0.860903 0.536631 0.079 Uiso 1 1 calc R U . . .
C19_1 C 0.6934(12) 0.8707(9) 0.4949(3) 0.0659(14) Uani 1 1 d G U . . .
H19_1 H 0.777379 0.856542 0.492767 0.079 Uiso 1 1 calc R U . . .
C20_1 C 0.480(3) 0.8889(14) 0.5515(5) 0.0657(15) Uani 1 1 d . U . . .
O1_2 O 1.0564(17) 0.5755(10) 0.2890(3) 0.0758(17) Uani 1 1 d . U . . .
O2_2 O 1.1478(17) 0.6764(10) 0.2956(3) 0.0759(17) Uani 1 1 d . U . . .
O3_2 O 0.5232(18) 0.6533(10) 0.5731(3) 0.0799(17) Uani 1 1 d . U . . .
O4_2 O 0.6480(17) 0.7412(10) 0.5844(3) 0.0799(17) Uani 1 1 d . U . . .
C1_2 C 1.091(3) 0.6243(17) 0.3050(6) 0.0762(16) Uani 1 1 d . U . . .
C2_2 C 1.0672(17) 0.6226(10) 0.3343(3) 0.0767(16) Uani 1 1 d G U . . .
C3_2 C 1.1218(15) 0.6708(9) 0.3525(3) 0.0771(16) Uani 1 1 d G U . . .
H3_2 H 1.184434 0.700703 0.346699 0.093 Uiso 1 1 calc R U . . .
C4_2 C 1.0848(17) 0.6752(9) 0.3791(3) 0.0775(16) Uani 1 1 d G U . . .
H4_2 H 1.122184 0.708106 0.391472 0.093 Uiso 1 1 calc R U . . .
C5_2 C 0.9932(17) 0.6314(10) 0.3875(3) 0.0777(15) Uani 1 1 d G U . . .
C6_2 C 0.9386(15) 0.5832(9) 0.3694(3) 0.0774(16) Uani 1 1 d G U . . .
H6_2 H 0.875995 0.553292 0.375124 0.093 Uiso 1 1 calc R U . . .
C7_2 C 0.9756(17) 0.5788(9) 0.3428(3) 0.0770(16) Uani 1 1 d G U . . .
H7_2 H 0.938245 0.545886 0.330351 0.092 Uiso 1 1 calc R U . . .
C8_2 C 0.9387(16) 0.6405(10) 0.4153(3) 0.0784(15) Uani 1 1 d G U . . .
C9_2 C 1.0121(13) 0.6701(10) 0.4371(3) 0.0788(15) Uani 1 1 d G U . . .
H9_2 H 1.095385 0.684702 0.434666 0.095 Uiso 1 1 calc R U . . .
C10_2 C 0.9634(16) 0.6782(10) 0.4625(3) 0.0791(15) Uani 1 1 d G U . . .
H10_2 H 1.013547 0.698365 0.477351 0.095 Uiso 1 1 calc R U . . .
C11_2 C 0.8415(16) 0.6568(10) 0.4660(3) 0.0793(15) Uani 1 1 d G U . . .
C12_2 C 0.7682(13) 0.6272(10) 0.4443(3) 0.0790(15) Uani 1 1 d G U . . .
H12_2 H 0.684874 0.612616 0.446706 0.095 Uiso 1 1 calc R U . . .
C13_2 C 0.8168(16) 0.6191(10) 0.4189(3) 0.0787(15) Uani 1 1 d G U . . .
H13_2 H 0.766709 0.598953 0.404020 0.094 Uiso 1 1 calc R U . . .
C14_2 C 0.7930(17) 0.6604(10) 0.4946(3) 0.0798(15) Uani 1 1 d G U . . .
C15_2 C 0.8499(14) 0.7013(10) 0.5154(4) 0.0799(16) Uani 1 1 d G U . . .
H15_2 H 0.926601 0.724041 0.512739 0.096 Uiso 1 1 calc R U . . .
C16_2 C 0.7945(17) 0.7087(9) 0.5400(3) 0.0801(16) Uani 1 1 d G U . . .
H16_2 H 0.833415 0.736639 0.554188 0.096 Uiso 1 1 calc R U . . .
C17_2 C 0.6823(17) 0.6754(10) 0.5438(3) 0.0801(16) Uani 1 1 d G U . . .
C18_2 C 0.6254(14) 0.6346(10) 0.5231(4) 0.0802(16) Uani 1 1 d G U . . .
H18_2 H 0.548741 0.611788 0.525707 0.096 Uiso 1 1 calc R U . . .
C19_2 C 0.6808(17) 0.6271(9) 0.4985(3) 0.0801(16) Uani 1 1 d G U . . .
H19_2 H 0.641923 0.599192 0.484257 0.096 Uiso 1 1 calc R U . . .
C20_2 C 0.610(3) 0.6890(17) 0.5696(6) 0.0800(16) Uani 1 1 d . U . . .
O1_3 O 0.6878(16) 0.6551(9) 0.2510(3) 0.0694(16) Uani 1 1 d . U . . .
O2_3 O 0.7941(17) 0.5638(9) 0.2658(3) 0.0695(16) Uani 1 1 d . U . . .
O3_3 O 0.2057(17) 0.7766(10) 0.5375(3) 0.0718(16) Uani 1 1 d . U . . .
O4_3 O 0.2682(17) 0.6722(10) 0.5476(3) 0.0722(16) Uani 1 1 d . U . . .
C1_3 C 0.718(3) 0.6078(15) 0.2688(5) 0.0697(15) Uani 1 1 d . U . . .
C2_3 C 0.6532(17) 0.6166(9) 0.2953(3) 0.0703(15) Uani 1 1 d G U . . .
C3_3 C 0.6528(16) 0.5641(7) 0.3144(3) 0.0706(15) Uani 1 1 d G U . . .
H3_3 H 0.689183 0.521440 0.310580 0.085 Uiso 1 1 calc R U . . .
C4_3 C 0.5990(17) 0.5741(8) 0.3391(3) 0.0708(15) Uani 1 1 d G U . . .
H4_3 H 0.598685 0.538238 0.352118 0.085 Uiso 1 1 calc R U . . .
C5_3 C 0.5457(17) 0.6365(9) 0.3447(3) 0.0710(14) Uani 1 1 d G U . . .
C6_3 C 0.5462(17) 0.6890(7) 0.3256(3) 0.0708(15) Uani 1 1 d G U . . .
H6_3 H 0.509775 0.731652 0.329404 0.085 Uiso 1 1 calc R U . . .
C7_3 C 0.5999(17) 0.6790(8) 0.3009(3) 0.0705(15) Uani 1 1 d G U . . .
H7_3 H 0.600269 0.714856 0.287867 0.085 Uiso 1 1 calc R U . . .
C8_3 C 0.4870(17) 0.6476(9) 0.3714(3) 0.0715(14) Uani 1 1 d G U . . .
C9_3 C 0.4238(17) 0.5961(7) 0.3841(3) 0.0717(15) Uani 1 1 d G U . . .
H9_3 H 0.411042 0.553362 0.375206 0.086 Uiso 1 1 calc R U . . .
C10_3 C 0.3792(16) 0.6072(8) 0.4097(3) 0.0718(15) Uani 1 1 d G U . . .
H10_3 H 0.336034 0.571940 0.418300 0.086 Uiso 1 1 calc R U . . .
C11_3 C 0.3979(17) 0.6697(9) 0.4226(2) 0.0719(14) Uani 1 1 d G U . . .
C12_3 C 0.4611(17) 0.7212(7) 0.4100(3) 0.0719(15) Uani 1 1 d G U . . .
H12_3 H 0.473809 0.763990 0.418822 0.086 Uiso 1 1 calc R U . . .
C13_3 C 0.5056(16) 0.7102(8) 0.3844(3) 0.0718(15) Uani 1 1 d G U . . .
H13_3 H 0.548820 0.745413 0.375728 0.086 Uiso 1 1 calc R U . . .
C14_3 C 0.3503(17) 0.6826(9) 0.4505(2) 0.0719(15) Uani 1 1 d G U . . .
C15_3 C 0.3490(17) 0.6305(7) 0.4697(3) 0.0720(15) Uani 1 1 d G U . . .
H15_3 H 0.372737 0.585777 0.464966 0.086 Uiso 1 1 calc R U . . .
C16_3 C 0.3130(17) 0.6439(8) 0.4959(3) 0.0720(15) Uani 1 1 d G U . . .
H16_3 H 0.312146 0.608349 0.509064 0.086 Uiso 1 1 calc R U . . .
C17_3 C 0.2783(17) 0.7094(9) 0.5029(2) 0.0719(15) Uani 1 1 d G U . . .
C18_3 C 0.2796(17) 0.7614(7) 0.4836(3) 0.0719(15) Uani 1 1 d G U . . .
H18_3 H 0.255889 0.806180 0.488365 0.086 Uiso 1 1 calc R U . . .
C19_3 C 0.3156(17) 0.7480(8) 0.4574(3) 0.0719(15) Uani 1 1 d G U . . .
H19_3 H 0.316481 0.783609 0.444267 0.086 Uiso 1 1 calc R U . . .
C20_3 C 0.245(3) 0.7212(16) 0.5319(5) 0.0720(16) Uani 1 1 d . U . . .
O1_4 O -0.0274(19) 0.6990(12) 0.6136(4) 0.104(4) Uani 1 1 d D U . . .
N1_4 N -0.114(2) 0.6266(14) 0.6431(4) 0.104(4) Uani 1 1 d D U . . .
C1_4 C -0.039(3) 0.6746(17) 0.6362(6) 0.104(4) Uani 1 1 d D U . . .
H1_4 H 0.014556 0.693236 0.650851 0.125 Uiso 1 1 calc R U . . .
C2_4 C -0.191(3) 0.5919(17) 0.6212(6) 0.104(4) Uani 1 1 d D U . . .
H2A_4 H -0.157748 0.545990 0.618881 0.156 Uiso 1 1 calc R U . . .
H2B_4 H -0.188463 0.617291 0.603999 0.156 Uiso 1 1 calc R U . . .
H2C_4 H -0.278094 0.589013 0.626122 0.156 Uiso 1 1 calc R U . . .
C3_4 C -0.114(3) 0.6035(17) 0.6716(5) 0.104(4) Uani 1 1 d D U . . .
H3A_4 H -0.200754 0.593450 0.675640 0.156 Uiso 1 1 calc R U . . .
H3B_4 H -0.079261 0.639265 0.683984 0.156 Uiso 1 1 calc R U . . .
H3C_4 H -0.062551 0.562441 0.674157 0.156 Uiso 1 1 calc R U . . .
O1A_5 O 1.356(3) 0.5765(17) 0.2269(7) 0.0765(9) Uani 0.568(16) 1 d D U P B 1
N1A_5 N 1.511(3) 0.4987(19) 0.2376(7) 0.0764(10) Uani 0.568(16) 1 d D U P B 1
C1A_5 C 1.420(4) 0.539(2) 0.2421(8) 0.0765(10) Uani 0.568(16) 1 d D U P B 1
H1A_5 H 1.399007 0.539769 0.260700 0.092 Uiso 0.568(16) 1 calc R U P B 1
C2A_5 C 1.568(6) 0.506(4) 0.2117(11) 0.0765(9) Uani 0.568(16) 1 d D U P B 1
H2AA_5 H 1.576848 0.461177 0.203309 0.115 Uiso 0.568(16) 1 calc R U P B 1
H2AB_5 H 1.651193 0.527112 0.215079 0.115 Uiso 0.568(16) 1 calc R U P B 1
H2AC_5 H 1.514167 0.534779 0.199128 0.115 Uiso 0.568(16) 1 calc R U P B 1
C3A_5 C 1.560(4) 0.448(2) 0.2579(8) 0.0764(12) Uani 0.568(16) 1 d D U P B 1
H3AA_5 H 1.650434 0.455223 0.262141 0.115 Uiso 0.568(16) 1 calc R U P B 1
H3AB_5 H 1.544716 0.402445 0.250429 0.115 Uiso 0.568(16) 1 calc R U P B 1
H3AC_5 H 1.516641 0.453307 0.274773 0.115 Uiso 0.568(16) 1 calc R U P B 1
O1B_5 O 1.359(4) 0.597(2) 0.2165(9) 0.0765(9) Uani 0.432(16) 1 d D U P B 2
N1B_5 N 1.455(4) 0.528(2) 0.1879(8) 0.0764(10) Uani 0.432(16) 1 d D U P B 2
C1B_5 C 1.369(5) 0.570(3) 0.1943(10) 0.0765(10) Uani 0.432(16) 1 d D U P B 2
H1B_5 H 1.305723 0.581019 0.180029 0.092 Uiso 0.432(16) 1 calc R U P B 2
C2B_5 C 1.550(6) 0.508(6) 0.2098(12) 0.0765(9) Uani 0.432(16) 1 d D U P B 2
H2BA_5 H 1.631073 0.501801 0.202049 0.115 Uiso 0.432(16) 1 calc R U P B 2
H2BB_5 H 1.524758 0.466095 0.218345 0.115 Uiso 0.432(16) 1 calc R U P B 2
H2BC_5 H 1.558112 0.544563 0.223645 0.115 Uiso 0.432(16) 1 calc R U P B 2
C3B_5 C 1.467(5) 0.505(3) 0.1596(9) 0.0764(12) Uani 0.432(16) 1 d D U P B 2
H3BA_5 H 1.552707 0.513556 0.154730 0.115 Uiso 0.432(16) 1 calc R U P B 2
H3BB_5 H 1.406444 0.529186 0.146993 0.115 Uiso 0.432(16) 1 calc R U P B 2
H3BC_5 H 1.449670 0.455742 0.158309 0.115 Uiso 0.432(16) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
_geom_angle_publ_flag
O1 Zr1 O2 72.5(6) . . ?
O1 Zr1 O4 72.1(5) . . ?
O2 Zr1 O4 90.7(6) . . ?
O1 Zr1 O1_3 80.0(6) . . ?
O2 Zr1 O1_3 152.1(6) . . ?
O4 Zr1 O1_3 85.0(6) . . ?
O1 Zr1 O1_1 79.4(6) . . ?
O2 Zr1 O1_1 87.5(6) . . ?
O4 Zr1 O1_1 150.6(6) . . ?
O1_3 Zr1 O1_1 83.1(6) . . ?
O1 Zr1 C5 151.6(5) . . ?
O2 Zr1 C5 85.2(6) . . ?
O4 Zr1 C5 126.9(5) . . ?
O1_3 Zr1 C5 119.2(6) . . ?
O1_1 Zr1 C5 82.3(6) . . ?
O1 Zr1 C1 150.6(5) . . ?
O2 Zr1 C1 82.2(5) . . ?
O4 Zr1 C1 94.1(5) . . ?
O1_3 Zr1 C1 125.5(6) . . ?
O1_1 Zr1 C1 114.7(6) . . ?
C5 Zr1 C1 32.8(2) . . ?
O1 Zr1 C4 152.5(5) . . ?
O2 Zr1 C4 116.4(6) . . ?
O4 Zr1 C4 130.6(6) . . ?
O1_3 Zr1 C4 86.4(6) . . ?
O1_1 Zr1 C4 75.3(6) . . ?
C5 Zr1 C4 32.8(2) . . ?
C1 Zr1 C4 54.0(2) . . ?
O1 Zr1 C2 151.1(5) . . ?
O2 Zr1 C2 110.8(6) . . ?
O4 Zr1 C2 79.1(5) . . ?
O1_3 Zr1 C2 95.4(6) . . ?
O1_1 Zr1 C2 128.7(6) . . ?
C5 Zr1 C2 53.9(2) . . ?
C1 Zr1 C2 32.35(19) . . ?
C4 Zr1 C2 53.5(2) . . ?
O1 Zr1 C3 152.2(5) . . ?
O2 Zr1 C3 135.0(5) . . ?
O4 Zr1 C3 99.4(6) . . ?
O1_3 Zr1 C3 72.8(6) . . ?
O1_1 Zr1 C3 102.5(6) . . ?
C5 Zr1 C3 53.8(2) . . ?
C1 Zr1 C3 53.6(2) . . ?
C4 Zr1 C3 32.3(2) . . ?
C2 Zr1 C3 32.0(2) . . ?
O1 Zr1 Zr3 35.4(4) . . ?
O2 Zr1 Zr3 85.2(4) . . ?
O4 Zr1 Zr3 37.5(4) . . ?
O1_3 Zr1 Zr3 74.6(5) . . ?
O1_1 Zr1 Zr3 113.1(4) . . ?
C5 Zr1 Zr3 161.4(4) . . ?
C1 Zr1 Zr3 129.7(4) . . ?
C4 Zr1 Zr3 157.7(4) . . ?
C2 Zr1 Zr3 115.8(3) . . ?
C3 Zr1 Zr3 127.5(4) . . ?
O1 Zr1 Zr2 35.9(4) . . ?
O2 Zr1 Zr2 37.4(4) . . ?
O4 Zr1 Zr2 85.1(4) . . ?
O1_3 Zr1 Zr2 114.7(5) . . ?
O1_1 Zr1 Zr2 75.8(5) . . ?
C5 Zr1 Zr2 118.0(4) . . ?
C1 Zr1 Zr2 119.5(4) . . ?
C4 Zr1 Zr2 141.4(4) . . ?
C2 Zr1 Zr2 144.5(4) . . ?
C3 Zr1 Zr2 171.7(4) . . ?
Zr3 Zr1 Zr2 59.75(7) . . ?
O1 Zr2 O2 72.6(6) . . ?
O1 Zr2 O3 73.3(6) . . ?
O2 Zr2 O3 91.3(6) . . ?
O1 Zr2 O2_2 80.6(6) . . ?
O2 Zr2 O2_2 152.8(6) . . ?
O3 Zr2 O2_2 85.6(6) . . ?
O1 Zr2 O2_1 78.2(6) . . ?
O2 Zr2 O2_1 86.2(6) . . ?
O3 Zr2 O2_1 150.7(6) . . ?
O2_2 Zr2 O2_1 83.5(6) . . ?
O1 Zr2 C7 150.0(6) . . ?
O2 Zr2 C7 78.4(6) . . ?
O3 Zr2 C7 115.3(7) . . ?
O2_2 Zr2 C7 127.2(7) . . ?
O2_1 Zr2 C7 92.8(7) . . ?
O1 Zr2 C8 152.8(6) . . ?
O2 Zr2 C8 103.9(7) . . ?
O3 Zr2 C8 133.9(6) . . ?
O2_2 Zr2 C8 97.6(7) . . ?
O2_1 Zr2 C8 74.7(6) . . ?
C7 Zr2 C8 32.6(2) . . ?
O1 Zr2 C6 149.3(5) . . ?
O2 Zr2 C6 87.7(6) . . ?
O3 Zr2 C6 84.1(6) . . ?
O2_2 Zr2 C6 118.7(7) . . ?
O2_1 Zr2 C6 124.8(7) . . ?
C7 Zr2 C6 32.6(2) . . ?
C8 Zr2 C6 54.0(3) . . ?
O1 Zr2 C9 153.8(5) . . ?
O2 Zr2 C9 132.3(6) . . ?
O3 Zr2 C9 109.1(7) . . ?
O2_2 Zr2 C9 73.7(6) . . ?
O2_1 Zr2 C9 93.7(7) . . ?
C7 Zr2 C9 54.0(3) . . ?
C8 Zr2 C9 32.5(2) . . ?
C6 Zr2 C9 53.9(3) . . ?
O1 Zr2 C10 151.5(6) . . ?
O2 Zr2 C10 120.0(6) . . ?
O3 Zr2 C10 80.7(6) . . ?
O2_2 Zr2 C10 86.2(7) . . ?
O2_1 Zr2 C10 125.4(7) . . ?
C7 Zr2 C10 53.9(3) . . ?
C8 Zr2 C10 53.9(3) . . ?
C6 Zr2 C10 32.5(2) . . ?
C9 Zr2 C10 32.5(2) . . ?
O1 Zr2 Zr3 35.4(4) . . ?
O2 Zr2 Zr3 85.2(4) . . ?
O3 Zr2 Zr3 38.7(4) . . ?
O2_2 Zr2 Zr3 75.5(5) . . ?
O2_1 Zr2 Zr3 112.1(5) . . ?
C7 Zr2 Zr3 149.2(5) . . ?
C8 Zr2 Zr3 169.3(5) . . ?
C6 Zr2 Zr3 121.9(5) . . ?
C9 Zr2 Zr3 136.8(5) . . ?
C10 Zr2 Zr3 116.7(4) . . ?
O1 Zr2 Zr1 36.3(4) . . ?
O2 Zr2 Zr1 37.2(4) . . ?
O3 Zr2 Zr1 86.3(5) . . ?
O2_2 Zr2 Zr1 115.6(5) . . ?
O2_1 Zr2 Zr1 74.2(5) . . ?
C7 Zr2 Zr1 113.8(4) . . ?
C8 Zr2 Zr1 130.8(5) . . ?
C6 Zr2 Zr1 123.7(4) . . ?
C9 Zr2 Zr1 163.1(5) . . ?
C10 Zr2 Zr1 153.7(5) . . ?
Zr3 Zr2 Zr1 59.93(7) . . ?
O1 Zr3 O4 73.9(6) . . ?
O1 Zr3 O3 73.5(6) . . ?
O4 Zr3 O3 91.4(6) . . ?
O1 Zr3 O1_2 80.1(6) . . ?
O4 Zr3 O1_2 153.7(7) . . ?
O3 Zr3 O1_2 85.2(6) . . ?
O1 Zr3 O2_3 79.9(6) . . ?
O4 Zr3 O2_3 87.1(6) . . ?
O3 Zr3 O2_3 152.6(6) . . ?
O1_2 Zr3 O2_3 84.2(6) . . ?
O1 Zr3 C11 152.6(6) . . ?
O4 Zr3 C11 79.5(6) . . ?
O3 Zr3 C11 101.2(7) . . ?
O1_2 Zr3 C11 126.8(7) . . ?
O2_3 Zr3 C11 105.4(7) . . ?
O1 Zr3 C12 150.5(6) . . ?
O4 Zr3 C12 102.3(7) . . ?
O3 Zr3 C12 77.4(6) . . ?
O1_2 Zr3 C12 102.4(8) . . ?
O2_3 Zr3 C12 129.6(6) . . ?
C11 Zr3 C12 32.8(2) . . ?
O1 Zr3 C15 153.2(6) . . ?
O4 Zr3 C15 92.7(7) . . ?
O3 Zr3 C15 131.1(6) . . ?
O1_2 Zr3 C15 109.2(8) . . ?
O2_3 Zr3 C15 76.3(6) . . ?
C11 Zr3 C15 32.8(2) . . ?
C12 Zr3 C15 54.1(3) . . ?
O1 Zr3 C13 149.8(6) . . ?
O4 Zr3 C13 132.7(6) . . ?
O3 Zr3 C13 89.7(7) . . ?
O1_2 Zr3 C13 73.5(7) . . ?
O2_3 Zr3 C13 111.2(7) . . ?
C11 Zr3 C13 54.0(3) . . ?
C12 Zr3 C13 32.5(2) . . ?
C15 Zr3 C13 53.8(3) . . ?
O1 Zr3 C14 151.4(5) . . ?
O4 Zr3 C14 125.1(7) . . ?
O3 Zr3 C14 121.9(7) . . ?
O1_2 Zr3 C14 77.7(7) . . ?
O2_3 Zr3 C14 80.1(7) . . ?
C11 Zr3 C14 54.0(3) . . ?
C12 Zr3 C14 53.8(3) . . ?
C15 Zr3 C14 32.4(2) . . ?
C13 Zr3 C14 32.3(2) . . ?
O1 Zr3 Zr2 36.0(4) . . ?
O4 Zr3 Zr2 86.2(4) . . ?
O3 Zr3 Zr2 38.3(4) . . ?
O1_2 Zr3 Zr2 74.9(5) . . ?
O2_3 Zr3 Zr2 114.4(5) . . ?
C11 Zr3 Zr2 136.8(5) . . ?
C12 Zr3 Zr2 115.6(4) . . ?
C15 Zr3 Zr2 169.2(5) . . ?
C13 Zr3 Zr2 120.2(5) . . ?
C14 Zr3 Zr2 147.2(6) . . ?
O1 Zr3 Zr1 36.3(4) . . ?
O4 Zr3 Zr1 38.5(4) . . ?
O3 Zr3 Zr1 86.3(4) . . ?
O1_2 Zr3 Zr1 115.2(5) . . ?
O2_3 Zr3 Zr1 75.6(5) . . ?
C11 Zr3 Zr1 117.9(4) . . ?
C12 Zr3 Zr1 137.5(5) . . ?
C15 Zr3 Zr1 123.7(5) . . ?
C13 Zr3 Zr1 170.0(5) . . ?
C14 Zr3 Zr1 150.8(6) . . ?
Zr2 Zr3 Zr1 60.32(7) . . ?
O6 Zr4 O5 73.9(6) . . ?
O6 Zr4 O8 93.4(6) . . ?
O5 Zr4 O8 74.8(6) . . ?
O6 Zr4 O4_3 85.4(6) . . ?
O5 Zr4 O4_3 78.5(6) . . ?
O8 Zr4 O4_3 152.5(7) . . ?
O6 Zr4 O3_2 150.7(7) . . ?
O5 Zr4 O3_2 77.4(7) . . ?
O8 Zr4 O3_2 84.3(7) . . ?
O4_3 Zr4 O3_2 83.6(6) . . ?
O6 Zr4 C19 119.9(7) . . ?
O5 Zr4 C19 152.7(6) . . ?
O8 Zr4 C19 80.7(6) . . ?
O4_3 Zr4 C19 123.6(7) . . ?
O3_2 Zr4 C19 88.6(7) . . ?
O6 Zr4 C20 87.5(7) . . ?
O5 Zr4 C20 152.5(6) . . ?
O8 Zr4 C20 86.6(7) . . ?
O4_3 Zr4 C20 120.8(7) . . ?
O3_2 Zr4 C20 121.4(8) . . ?
C19 Zr4 C20 32.9(2) . . ?
O6 Zr4 C18 132.8(7) . . ?
O5 Zr4 C18 151.5(6) . . ?
O8 Zr4 C18 108.2(7) . . ?
O4_3 Zr4 C18 92.3(7) . . ?
O3_2 Zr4 C18 74.8(7) . . ?
C19 Zr4 C18 32.5(2) . . ?
C20 Zr4 C18 53.9(3) . . ?
O6 Zr4 C16 79.5(7) . . ?
O5 Zr4 C16 151.2(6) . . ?
O8 Zr4 C16 118.2(7) . . ?
O4_3 Zr4 C16 88.7(7) . . ?
O3_2 Zr4 C16 127.1(7) . . ?
C19 Zr4 C16 53.8(3) . . ?
C20 Zr4 C16 32.4(2) . . ?
C18 Zr4 C16 53.3(3) . . ?
O6 Zr4 C17 105.1(8) . . ?
O5 Zr4 C17 150.7(6) . . ?
O8 Zr4 C17 133.9(6) . . ?
O4_3 Zr4 C17 72.2(6) . . ?
O3_2 Zr4 C17 97.2(8) . . ?
C19 Zr4 C17 53.5(3) . . ?
C20 Zr4 C17 53.4(3) . . ?
C18 Zr4 C17 32.0(2) . . ?
C16 Zr4 C17 31.9(2) . . ?
O6 Zr4 Zr5 37.6(4) . . ?
O5 Zr4 Zr5 36.9(4) . . ?
O8 Zr4 Zr5 87.4(5) . . ?
O4_3 Zr4 Zr5 74.9(5) . . ?
O3_2 Zr4 Zr5 113.2(5) . . ?
C19 Zr4 Zr5 154.1(6) . . ?
C20 Zr4 Zr5 124.1(5) . . ?
C18 Zr4 Zr5 163.5(6) . . ?
C16 Zr4 Zr5 114.9(5) . . ?
C17 Zr4 Zr5 131.8(6) . . ?
O6 Zr4 Zr6 85.6(5) . . ?
O5 Zr4 Zr6 37.1(4) . . ?
O8 Zr4 Zr6 38.0(4) . . ?
O4_3 Zr4 Zr6 114.6(5) . . ?
O3_2 Zr4 Zr6 74.6(5) . . ?
C19 Zr4 Zr6 116.7(5) . . ?
C20 Zr4 Zr6 123.3(5) . . ?
C18 Zr4 Zr6 136.1(6) . . ?
C16 Zr4 Zr6 151.3(5) . . ?
C17 Zr4 Zr6 168.1(6) . . ?
Zr5 Zr4 Zr6 60.16(7) . . ?
O5 Zr5 O7 73.0(6) . . ?
O5 Zr5 O6 74.0(6) . . ?
O7 Zr5 O6 90.8(6) . . ?
O5 Zr5 O3_1 78.1(6) . . ?
O7 Zr5 O3_1 86.1(6) . . ?
O6 Zr5 O3_1 151.6(7) . . ?
O5 Zr5 O3_3 77.2(7) . . ?
O7 Zr5 O3_3 149.6(7) . . ?
O6 Zr5 O3_3 87.0(6) . . ?
O3_1 Zr5 O3_3 81.7(6) . . ?
O5 Zr5 C21 150.6(5) . . ?
O7 Zr5 C21 86.9(6) . . ?
O6 Zr5 C21 85.2(6) . . ?
O3_1 Zr5 C21 122.7(6) . . ?
O3_3 Zr5 C21 123.1(7) . . ?
O5 Zr5 C22 151.8(6) . . ?
O7 Zr5 C22 119.4(6) . . ?
O6 Zr5 C22 80.3(6) . . ?
O3_1 Zr5 C22 125.4(6) . . ?
O3_3 Zr5 C22 90.1(6) . . ?
C21 Zr5 C22 33.0(2) . . ?
O5 Zr5 C25 150.7(6) . . ?
O7 Zr5 C25 79.5(6) . . ?
O6 Zr5 C25 116.9(6) . . ?
O3_1 Zr5 C25 90.3(6) . . ?
O3_3 Zr5 C25 128.1(6) . . ?
C21 Zr5 C25 32.7(2) . . ?
C22 Zr5 C25 54.2(3) . . ?
O5 Zr5 C23 152.7(5) . . ?
O7 Zr5 C23 133.1(6) . . ?
O6 Zr5 C23 108.5(6) . . ?
O3_1 Zr5 C23 93.9(6) . . ?
O3_3 Zr5 C23 75.8(6) . . ?
C21 Zr5 C23 54.1(3) . . ?
C22 Zr5 C23 32.7(2) . . ?
C25 Zr5 C23 53.6(3) . . ?
O5 Zr5 C24 152.0(5) . . ?
O7 Zr5 C24 105.6(6) . . ?
O6 Zr5 C24 133.7(6) . . ?
O3_1 Zr5 C24 73.9(6) . . ?
O3_3 Zr5 C24 97.6(7) . . ?
C21 Zr5 C24 53.8(3) . . ?
C22 Zr5 C24 53.8(3) . . ?
C25 Zr5 C24 32.1(2) . . ?
C23 Zr5 C24 32.1(2) . . ?
O5 Zr5 Zr4 37.7(4) . . ?
O7 Zr5 Zr4 84.9(5) . . ?
O6 Zr5 Zr4 36.9(5) . . ?
O3_1 Zr5 Zr4 114.7(5) . . ?
O3_3 Zr5 Zr4 75.2(5) . . ?
C21 Zr5 Zr4 121.1(4) . . ?
C22 Zr5 Zr4 114.9(4) . . ?
C25 Zr5 Zr4 149.5(4) . . ?
C23 Zr5 Zr4 135.1(5) . . ?
C24 Zr5 Zr4 167.2(4) . . ?
O5 Zr5 Zr6 36.6(4) . . ?
O7 Zr5 Zr6 36.8(4) . . ?
O6 Zr5 Zr6 85.0(4) . . ?
O3_1 Zr5 Zr6 75.7(5) . . ?
O3_3 Zr5 Zr6 112.8(5) . . ?
C21 Zr5 Zr6 122.5(4) . . ?
C22 Zr5 Zr6 152.0(4) . . ?
C25 Zr5 Zr6 114.5(4) . . ?
C23 Zr5 Zr6 164.8(5) . . ?
C24 Zr5 Zr6 132.7(4) . . ?
Zr4 Zr5 Zr6 60.02(8) . . ?
O5 Zr6 O7 72.7(6) . . ?
O5 Zr6 O8 75.5(6) . . ?
O7 Zr6 O8 93.0(6) . . ?
O5 Zr6 O4_2 78.7(7) . . ?
O7 Zr6 O4_2 150.9(6) . . ?
O8 Zr6 O4_2 84.8(7) . . ?
O5 Zr6 O4_1 76.9(6) . . ?
O7 Zr6 O4_1 86.9(6) . . ?
O8 Zr6 O4_1 151.0(6) . . ?
O4_2 Zr6 O4_1 81.4(6) . . ?
O5 Zr6 C29 151.7(5) . . ?
O7 Zr6 C29 108.5(7) . . ?
O8 Zr6 C29 131.6(6) . . ?
O4_2 Zr6 C29 94.1(7) . . ?
O4_1 Zr6 C29 75.0(6) . . ?
O5 Zr6 C28 150.9(6) . . ?
O7 Zr6 C28 80.7(6) . . ?
O8 Zr6 C28 118.3(6) . . ?
O4_2 Zr6 C28 125.6(7) . . ?
O4_1 Zr6 C28 90.3(7) . . ?
C29 Zr6 C28 32.8(2) . . ?
O5 Zr6 C30 152.4(6) . . ?
O7 Zr6 C30 134.4(6) . . ?
O8 Zr6 C30 103.5(7) . . ?
O4_2 Zr6 C30 73.7(6) . . ?
O4_1 Zr6 C30 96.9(7) . . ?
C29 Zr6 C30 32.6(2) . . ?
C28 Zr6 C30 54.0(3) . . ?
O5 Zr6 C27 151.1(5) . . ?
O7 Zr6 C27 86.4(6) . . ?
O8 Zr6 C27 86.2(6) . . ?
O4_2 Zr6 C27 122.2(7) . . ?
O4_1 Zr6 C27 122.6(7) . . ?
C29 Zr6 C27 53.9(3) . . ?
C28 Zr6 C27 32.5(2) . . ?
C30 Zr6 C27 53.5(3) . . ?
O5 Zr6 C26 152.0(6) . . ?
O7 Zr6 C26 117.6(6) . . ?
O8 Zr6 C26 77.9(6) . . ?
O4_2 Zr6 C26 90.4(7) . . ?
O4_1 Zr6 C26 127.3(7) . . ?
C29 Zr6 C26 53.7(3) . . ?
C28 Zr6 C26 53.6(3) . . ?
C30 Zr6 C26 32.2(2) . . ?
C27 Zr6 C26 32.1(2) . . ?
O5 Zr6 Zr4 37.7(4) . . ?
O7 Zr6 Zr4 84.7(4) . . ?
O8 Zr6 Zr4 38.1(4) . . ?
O4_2 Zr6 Zr4 75.7(5) . . ?
O4_1 Zr6 Zr4 113.3(5) . . ?
C29 Zr6 Zr4 165.2(5) . . ?
C28 Zr6 Zr4 151.6(5) . . ?
C30 Zr6 Zr4 132.6(5) . . ?
C27 Zr6 Zr4 122.6(5) . . ?
C26 Zr6 Zr4 114.7(4) . . ?
O5 Zr6 Zr5 36.4(4) . . ?
O7 Zr6 Zr5 36.8(4) . . ?
O8 Zr6 Zr5 87.2(4) . . ?
O4_2 Zr6 Zr5 114.2(5) . . ?
O4_1 Zr6 Zr5 75.6(5) . . ?
C29 Zr6 Zr5 135.0(5) . . ?
C28 Zr6 Zr5 115.4(4) . . ?
C30 Zr6 Zr5 167.6(5) . . ?
C27 Zr6 Zr5 122.2(4) . . ?
C26 Zr6 Zr5 150.1(5) . . ?
Zr4 Zr6 Zr5 59.82(7) . . ?
Zr3 O1 Zr2 108.7(7) . . ?
Zr3 O1 Zr1 108.3(6) . . ?
Zr2 O1 Zr1 107.8(6) . . ?
Zr1 O2 Zr2 105.3(6) . . ?
Zr1 O2 H2O 127.3 . . ?
Zr2 O2 H2O 127.3 . . ?
Zr2 O3 Zr3 103.0(7) . . ?
Zr2 O3 H3O 128.5 . . ?
Zr3 O3 H3O 128.5 . . ?
Zr3 O4 Zr1 104.0(6) . . ?
Zr3 O4 H4O 128.0 . . ?
Zr1 O4 H4O 128.0 . . ?
Zr5 O5 Zr6 107.0(7) . . ?
Zr5 O5 Zr4 105.4(6) . . ?
Zr6 O5 Zr4 105.2(6) . . ?
Zr4 O6 Zr5 105.5(7) . . ?
Zr4 O6 H6O 127.2 . . ?
Zr5 O6 H6O 127.2 . . ?
Zr5 O7 Zr6 106.4(7) . . ?
Zr5 O7 H7O 126.8 . . ?
Zr6 O7 H7O 126.8 . . ?
Zr6 O8 Zr4 103.9(6) . . ?
Zr6 O8 H8O 128.1 . . ?
Zr4 O8 H8O 128.1 . . ?
C2 C1 C5 108.0 . . ?
C2 C1 Zr1 75.6(7) . . ?
C5 C1 Zr1 72.7(7) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Zr1 C1 H1 117.7 . . ?
C1 C2 C3 108.0 . . ?
C1 C2 Zr1 72.1(7) . . ?
C3 C2 Zr1 74.2(6) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Zr1 C2 H2 119.6 . . ?
C4 C3 C2 108.0 . . ?
C4 C3 Zr1 72.3(7) . . ?
C2 C3 Zr1 73.8(6) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Zr1 C3 H3 119.8 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 Zr1 72.4(7) . . ?
C3 C4 Zr1 75.5(7) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Zr1 C4 H4 118.1 . . ?
C1 C5 C4 108.0 . . ?
C1 C5 Zr1 74.5(7) . . ?
C4 C5 Zr1 74.8(7) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Zr1 C5 H5 116.8 . . ?
C10 C6 C7 108.0 . . ?
C10 C6 Zr2 74.0(8) . . ?
C7 C6 Zr2 73.5(8) . . ?
C10 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Zr2 C6 H6 118.5 . . ?
C8 C7 C6 108.0 . . ?
C8 C7 Zr2 73.8(8) . . ?
C6 C7 Zr2 73.9(8) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Zr2 C7 H7 118.3 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Zr2 73.6(8) . . ?
C9 C8 Zr2 74.0(8) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Zr2 C8 H8 118.4 . . ?
C10 C9 C8 108.0 . . ?
C10 C9 Zr2 73.8(8) . . ?
C8 C9 Zr2 73.5(8) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Zr2 C9 H9 118.6 . . ?
C9 C10 C6 108.0 . . ?
C9 C10 Zr2 73.7(8) . . ?
C6 C10 Zr2 73.5(8) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Zr2 C10 H10 118.7 . . ?
C12 C11 C15 108.0 . . ?
C12 C11 Zr3 74.1(8) . . ?
C15 C11 Zr3 74.5(8) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 H11 126.0 . . ?
Zr3 C11 H11 117.4 . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Zr3 74.9(8) . . ?
C11 C12 Zr3 73.1(8) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Zr3 C12 H12 118.0 . . ?
C14 C13 C12 108.0 . . ?
C14 C13 Zr3 74.0(8) . . ?
C12 C13 Zr3 72.6(7) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Zr3 C13 H13 119.2 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Zr3 72.7(8) . . ?
C13 C14 Zr3 73.7(8) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Zr3 C14 H14 119.5 . . ?
C14 C15 C11 108.0 . . ?
C14 C15 Zr3 74.8(8) . . ?
C11 C15 Zr3 72.8(7) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Zr3 C15 H15 118.3 . . ?
C17 C16 C20 108.0 . . ?
C17 C16 Zr4 75.1(8) . . ?
C20 C16 Zr4 71.7(8) . . ?
C17 C16 H16 126.0 . . ?
C20 C16 H16 126.0 . . ?
Zr4 C16 H16 119.1 . . ?
C16 C17 C18 108.0 . . ?
C16 C17 Zr4 73.0(8) . . ?
C18 C17 Zr4 72.6(8) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Zr4 C17 H17 120.2 . . ?
C19 C18 C17 108.0 . . ?
C19 C18 Zr4 71.8(8) . . ?
C17 C18 Zr4 75.4(8) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Zr4 C18 H18 118.7 . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Zr4 75.7(8) . . ?
C20 C19 Zr4 73.8(8) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Zr4 C19 H19 116.6 . . ?
C16 C20 C19 108.0 . . ?
C16 C20 Zr4 75.9(8) . . ?
C19 C20 Zr4 73.4(8) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Zr4 C20 H20 116.8 . . ?
C22 C21 C25 108.0 . . ?
C22 C21 Zr5 73.5(7) . . ?
C25 C21 Zr5 75.6(7) . . ?
C22 C21 H21 126.0 . . ?
C25 C21 H21 126.0 . . ?
Zr5 C21 H21 116.9 . . ?
C21 C22 C23 108.0 . . ?
C21 C22 Zr5 73.5(7) . . ?
C23 C22 Zr5 75.6(7) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Zr5 C22 H22 116.9 . . ?
C24 C23 C22 108.0 . . ?
C24 C23 Zr5 75.1(7) . . ?
C22 C23 Zr5 71.7(7) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Zr5 C23 H23 119.1 . . ?
C25 C24 C23 108.0 . . ?
C25 C24 Zr5 72.7(7) . . ?
C23 C24 Zr5 72.7(7) . . ?
C25 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Zr5 C24 H24 120.3 . . ?
C24 C25 C21 108.0 . . ?
C24 C25 Zr5 75.1(7) . . ?
C21 C25 Zr5 71.7(7) . . ?
C24 C25 H25 126.0 . . ?
C21 C25 H25 126.0 . . ?
Zr5 C25 H25 119.0 . . ?
C27 C26 C30 108.0 . . ?
C27 C26 Zr6 73.2(7) . . ?
C30 C26 Zr6 72.8(7) . . ?
C27 C26 H26 126.0 . . ?
C30 C26 H26 126.0 . . ?
Zr6 C26 H26 119.9 . . ?
C26 C27 C28 108.0 . . ?
C26 C27 Zr6 74.7(8) . . ?
C28 C27 Zr6 72.1(8) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Zr6 C27 H27 119.0 . . ?
C27 C28 C29 108.0 . . ?
C27 C28 Zr6 75.4(7) . . ?
C29 C28 Zr6 73.4(8) . . ?
C27 C28 H28 126.0 . . ?
C29 C28 H28 126.0 . . ?
Zr6 C28 H28 117.3 . . ?
C30 C29 C28 108.0 . . ?
C30 C29 Zr6 75.2(8) . . ?
C28 C29 Zr6 73.8(8) . . ?
C30 C29 H29 126.0 . . ?
C28 C29 H29 126.0 . . ?
Zr6 C29 H29 117.0 . . ?
C29 C30 C26 108.0 . . ?
C29 C30 Zr6 72.2(8) . . ?
C26 C30 Zr6 75.1(7) . . ?
C29 C30 H30 126.0 . . ?
C26 C30 H30 126.0 . . ?
Zr6 C30 H30 118.7 . . ?
C1_1 O1_1 Zr1 127.8(18) . . ?
C1_1 O2_1 Zr2 130.1(17) . . ?
C20_1 O3_1 Zr5 128.2(16) . . ?
C20_1 O4_1 Zr6 128.4(17) . . ?
O1_1 C1_1 O2_1 125(2) . . ?
O1_1 C1_1 C2_1 122(2) . . ?
O2_1 C1_1 C2_1 113(2) . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C3_1 C2_1 C1_1 119.2(15) . . ?
C7_1 C2_1 C1_1 120.8(15) . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 C8_1 118.3(12) . . ?
C4_1 C5_1 C8_1 121.7(12) . . ?
C5_1 C6_1 C7_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C7_1 C6_1 H6_1 120.0 . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C2_1 C7_1 H7_1 120.0 . . ?
C9_1 C8_1 C13_1 120.0 . . ?
C9_1 C8_1 C5_1 121.4(12) . . ?
C13_1 C8_1 C5_1 118.6(12) . . ?
C8_1 C9_1 C10_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C11_1 C10_1 C9_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 C14_1 119.2(12) . . ?
C12_1 C11_1 C14_1 120.8(12) . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C8_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C8_1 C13_1 H13_1 120.0 . . ?
C15_1 C14_1 C19_1 120.0 . . ?
C15_1 C14_1 C11_1 119.9(12) . . ?
C19_1 C14_1 C11_1 119.7(12) . . ?
C14_1 C15_1 C16_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C16_1 C17_1 C18_1 120.0 . . ?
C16_1 C17_1 C20_1 121.2(16) . . ?
C18_1 C17_1 C20_1 118.4(16) . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C18_1 C19_1 C14_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C14_1 C19_1 H19_1 120.0 . . ?
O4_1 C20_1 O3_1 123(2) . . ?
O4_1 C20_1 C17_1 119(2) . . ?
O3_1 C20_1 C17_1 117(2) . . ?
C1_2 O1_2 Zr3 131.3(19) . . ?
C1_2 O2_2 Zr2 128.2(18) . . ?
C20_2 O3_2 Zr4 131(2) . . ?
C20_2 O4_2 Zr6 126.5(19) . . ?
O1_2 C1_2 O2_2 120(2) . . ?
O1_2 C1_2 C2_2 121(3) . . ?
O2_2 C1_2 C2_2 119(3) . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C3_2 C2_2 C1_2 120.2(18) . . ?
C7_2 C2_2 C1_2 119.1(17) . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 C8_2 121.2(13) . . ?
C6_2 C5_2 C8_2 118.3(13) . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C2_2 C7_2 H7_2 120.0 . . ?
C9_2 C8_2 C13_2 120.0 . . ?
C9_2 C8_2 C5_2 119.7(13) . . ?
C13_2 C8_2 C5_2 120.3(13) . . ?
C8_2 C9_2 C10_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C11_2 C10_2 C9_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 C14_2 120.3(13) . . ?
C10_2 C11_2 C14_2 119.5(13) . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C12_2 C13_2 C8_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C8_2 C13_2 H13_2 120.0 . . ?
C15_2 C14_2 C19_2 120.0 . . ?
C15_2 C14_2 C11_2 122.1(13) . . ?
C19_2 C14_2 C11_2 117.6(13) . . ?
C16_2 C15_2 C14_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C18_2 C17_2 C16_2 120.0 . . ?
C18_2 C17_2 C20_2 118.4(17) . . ?
C16_2 C17_2 C20_2 121.2(17) . . ?
C17_2 C18_2 C19_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C18_2 C19_2 C14_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C14_2 C19_2 H19_2 120.0 . . ?
O3_2 C20_2 O4_2 127(3) . . ?
O3_2 C20_2 C17_2 117(3) . . ?
O4_2 C20_2 C17_2 116(3) . . ?
C1_3 O1_3 Zr1 127.7(17) . . ?
C1_3 O2_3 Zr3 126.8(18) . . ?
C20_3 O3_3 Zr5 127.3(18) . . ?
C20_3 O4_3 Zr4 127.6(18) . . ?
O2_3 C1_3 O1_3 124(2) . . ?
O2_3 C1_3 C2_3 123(2) . . ?
O1_3 C1_3 C2_3 112(2) . . ?
C3_3 C2_3 C7_3 120.0 . . ?
C3_3 C2_3 C1_3 120.7(16) . . ?
C7_3 C2_3 C1_3 119.2(16) . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 C8_3 119.8(12) . . ?
C4_3 C5_3 C8_3 120.2(12) . . ?
C5_3 C6_3 C7_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C7_3 C6_3 H6_3 120.0 . . ?
C6_3 C7_3 C2_3 120.0 . . ?
C6_3 C7_3 H7_3 120.0 . . ?
C2_3 C7_3 H7_3 120.0 . . ?
C9_3 C8_3 C13_3 120.0 . . ?
C9_3 C8_3 C5_3 122.0(12) . . ?
C13_3 C8_3 C5_3 117.9(12) . . ?
C10_3 C9_3 C8_3 120.0 . . ?
C10_3 C9_3 H9_3 120.0 . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C9_3 C10_3 C11_3 120.0 . . ?
C9_3 C10_3 H10_3 120.0 . . ?
C11_3 C10_3 H10_3 120.0 . . ?
C12_3 C11_3 C10_3 120.0 . . ?
C12_3 C11_3 C14_3 119.3(12) . . ?
C10_3 C11_3 C14_3 120.7(12) . . ?
C11_3 C12_3 C13_3 120.0 . . ?
C11_3 C12_3 H12_3 120.0 . . ?
C13_3 C12_3 H12_3 120.0 . . ?
C12_3 C13_3 C8_3 120.0 . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C8_3 C13_3 H13_3 120.0 . . ?
C15_3 C14_3 C19_3 120.0 . . ?
C15_3 C14_3 C11_3 120.5(12) . . ?
C19_3 C14_3 C11_3 119.4(12) . . ?
C14_3 C15_3 C16_3 120.0 . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C17_3 C16_3 C15_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C18_3 120.0 . . ?
C16_3 C17_3 C20_3 117.4(16) . . ?
C18_3 C17_3 C20_3 122.5(16) . . ?
C19_3 C18_3 C17_3 120.0 . . ?
C19_3 C18_3 H18_3 120.0 . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C18_3 C19_3 C14_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C14_3 C19_3 H19_3 120.0 . . ?
O3_3 C20_3 O4_3 128(2) . . ?
O3_3 C20_3 C17_3 118(2) . . ?
O4_3 C20_3 C17_3 114(2) . . ?
C1_4 N1_4 C2_4 118(2) . . ?
C1_4 N1_4 C3_4 122(2) . . ?
C2_4 N1_4 C3_4 120(2) . . ?
O1_4 C1_4 N1_4 129(3) . . ?
O1_4 C1_4 H1_4 115.3 . . ?
N1_4 C1_4 H1_4 115.3 . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1A_5 N1A_5 C2A_5 118(3) . . ?
C1A_5 N1A_5 C3A_5 122(3) . . ?
C2A_5 N1A_5 C3A_5 120(3) . . ?
O1A_5 C1A_5 N1A_5 131(4) . . ?
O1A_5 C1A_5 H1A_5 114.3 . . ?
N1A_5 C1A_5 H1A_5 114.3 . . ?
N1A_5 C2A_5 H2AA_5 109.5 . . ?
N1A_5 C2A_5 H2AB_5 109.5 . . ?
H2AA_5 C2A_5 H2AB_5 109.5 . . ?
N1A_5 C2A_5 H2AC_5 109.5 . . ?
H2AA_5 C2A_5 H2AC_5 109.5 . . ?
H2AB_5 C2A_5 H2AC_5 109.5 . . ?
N1A_5 C3A_5 H3AA_5 109.5 . . ?
N1A_5 C3A_5 H3AB_5 109.5 . . ?
H3AA_5 C3A_5 H3AB_5 109.5 . . ?
N1A_5 C3A_5 H3AC_5 109.5 . . ?
H3AA_5 C3A_5 H3AC_5 109.5 . . ?
H3AB_5 C3A_5 H3AC_5 109.5 . . ?
C1B_5 N1B_5 C2B_5 117(3) . . ?
C1B_5 N1B_5 C3B_5 123(3) . . ?
C2B_5 N1B_5 C3B_5 120(3) . . ?
O1B_5 C1B_5 N1B_5 128(4) . . ?
O1B_5 C1B_5 H1B_5 116.2 . . ?
N1B_5 C1B_5 H1B_5 116.2 . . ?
N1B_5 C2B_5 H2BA_5 109.5 . . ?
N1B_5 C2B_5 H2BB_5 109.5 . . ?
H2BA_5 C2B_5 H2BB_5 109.5 . . ?
N1B_5 C2B_5 H2BC_5 109.5 . . ?
H2BA_5 C2B_5 H2BC_5 109.5 . . ?
H2BB_5 C2B_5 H2BC_5 109.5 . . ?
N1B_5 C3B_5 H3BA_5 109.5 . . ?
N1B_5 C3B_5 H3BB_5 109.5 . . ?
H3BA_5 C3B_5 H3BB_5 109.5 . . ?
N1B_5 C3B_5 H3BC_5 109.5 . . ?
H3BA_5 C3B_5 H3BC_5 109.5 . . ?
H3BB_5 C3B_5 H3BC_5 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.080(15) . ?
Zr1 O2 2.101(15) . ?
Zr1 O4 2.140(15) . ?
Zr1 O1_3 2.172(16) . ?
Zr1 O1_1 2.207(16) . ?
Zr1 C5 2.502(18) . ?
Zr1 C1 2.525(17) . ?
Zr1 C4 2.533(17) . ?
Zr1 C2 2.570(17) . ?
Zr1 C3 2.575(18) . ?
Zr1 Zr3 3.336(3) . ?
Zr1 Zr2 3.349(3) . ?
Zr2 O1 2.064(15) . ?
Zr2 O2 2.110(15) . ?
Zr2 O3 2.118(16) . ?
Zr2 O2_2 2.193(18) . ?
Zr2 O2_1 2.201(16) . ?
Zr2 C7 2.53(2) . ?
Zr2 C8 2.53(2) . ?
Zr2 C6 2.533(19) . ?
Zr2 C9 2.537(19) . ?
Zr2 C10 2.54(2) . ?
Zr2 Zr3 3.330(3) . ?
Zr3 O1 2.035(14) . ?
Zr3 O4 2.094(15) . ?
Zr3 O3 2.136(16) . ?
Zr3 O1_2 2.156(17) . ?
Zr3 O2_3 2.217(17) . ?
Zr3 C11 2.507(19) . ?
Zr3 C12 2.520(19) . ?
Zr3 C15 2.53(2) . ?
Zr3 C13 2.55(2) . ?
Zr3 C14 2.555(19) . ?
Zr4 O6 2.076(17) . ?
Zr4 O5 2.116(16) . ?
Zr4 O8 2.123(16) . ?
Zr4 O4_3 2.182(17) . ?
Zr4 O3_2 2.184(19) . ?
Zr4 C19 2.51(2) . ?
Zr4 C20 2.51(2) . ?
Zr4 C18 2.56(2) . ?
Zr4 C16 2.57(2) . ?
Zr4 C17 2.60(2) . ?
Zr4 Zr5 3.333(4) . ?
Zr4 Zr6 3.340(4) . ?
Zr5 O5 2.074(16) . ?
Zr5 O7 2.088(15) . ?
Zr5 O6 2.110(17) . ?
Zr5 O3_1 2.177(16) . ?
Zr5 O3_3 2.213(17) . ?
Zr5 C21 2.498(18) . ?
Zr5 C22 2.498(19) . ?
Zr5 C25 2.548(19) . ?
Zr5 C23 2.549(19) . ?
Zr5 C24 2.580(19) . ?
Zr5 Zr6 3.345(3) . ?
Zr6 O5 2.087(16) . ?
Zr6 O7 2.089(16) . ?
Zr6 O8 2.119(17) . ?
Zr6 O4_2 2.195(18) . ?
Zr6 O4_1 2.216(16) . ?
Zr6 C29 2.51(2) . ?
Zr6 C28 2.51(2) . ?
Zr6 C30 2.55(2) . ?
Zr6 C27 2.557(19) . ?
Zr6 C26 2.577(19) . ?
O2 H2O 0.9500 . ?
O3 H3O 0.9500 . ?
O4 H4O 0.9500 . ?
O6 H6O 0.9500 . ?
O7 H7O 0.9500 . ?
O8 H8O 0.9500 . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 H1 0.9500 . ?
C2 C3 1.4200 . ?
C2 H2 0.9500 . ?
C3 C4 1.4200 . ?
C3 H3 0.9500 . ?
C4 C5 1.4200 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4200 . ?
C6 C7 1.4200 . ?
C6 H6 0.9500 . ?
C7 C8 1.4200 . ?
C7 H7 0.9500 . ?
C8 C9 1.4200 . ?
C8 H8 0.9500 . ?
C9 C10 1.4200 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C11 H11 0.9500 . ?
C12 C13 1.4200 . ?
C12 H12 0.9500 . ?
C13 C14 1.4200 . ?
C13 H13 0.9500 . ?
C14 C15 1.4200 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.4200 . ?
C16 C20 1.4200 . ?
C16 H16 0.9500 . ?
C17 C18 1.4200 . ?
C17 H17 0.9500 . ?
C18 C19 1.4200 . ?
C18 H18 0.9500 . ?
C19 C20 1.4200 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4200 . ?
C21 C25 1.4200 . ?
C21 H21 0.9500 . ?
C22 C23 1.4200 . ?
C22 H22 0.9500 . ?
C23 C24 1.4200 . ?
C23 H23 0.9500 . ?
C24 C25 1.4200 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.4200 . ?
C26 C30 1.4200 . ?
C26 H26 0.9500 . ?
C27 C28 1.4200 . ?
C27 H27 0.9500 . ?
C28 C29 1.4200 . ?
C28 H28 0.9500 . ?
C29 C30 1.4200 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O1_1 C1_1 1.24(3) . ?
O2_1 C1_1 1.25(3) . ?
O3_1 C20_1 1.31(3) . ?
O4_1 C20_1 1.25(3) . ?
C1_1 C2_1 1.53(3) . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 C8_1 1.524(14) . ?
C6_1 C7_1 1.3900 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.3900 . ?
C8_1 C13_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.3900 . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.3900 . ?
C11_1 C14_1 1.535(14) . ?
C12_1 C13_1 1.3900 . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3900 . ?
C14_1 C19_1 1.3901 . ?
C15_1 C16_1 1.3900 . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.3900 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C17_1 C20_1 1.47(3) . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9500 . ?
C19_1 H19_1 0.9500 . ?
O1_2 C1_2 1.27(3) . ?
O2_2 C1_2 1.29(3) . ?
O3_2 C20_2 1.19(3) . ?
O4_2 C20_2 1.30(3) . ?
C1_2 C2_2 1.47(3) . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C8_2 1.531(15) . ?
C6_2 C7_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.3900 . ?
C8_2 C13_2 1.3900 . ?
C9_2 C10_2 1.3900 . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.3900 . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.3900 . ?
C11_2 C14_2 1.528(16) . ?
C12_2 C13_2 1.3900 . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.3900 . ?
C14_2 C19_2 1.3900 . ?
C15_2 C16_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C17_2 C20_2 1.55(3) . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 H19_2 0.9500 . ?
O1_3 C1_3 1.30(3) . ?
O2_3 C1_3 1.20(3) . ?
O3_3 C20_3 1.21(3) . ?
O4_3 C20_3 1.24(3) . ?
C1_3 C2_3 1.53(3) . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C5_3 C8_3 1.510(14) . ?
C6_3 C7_3 1.3900 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.3900 . ?
C8_3 C13_3 1.3900 . ?
C9_3 C10_3 1.3900 . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.3900 . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.3900 . ?
C11_3 C14_3 1.511(14) . ?
C12_3 C13_3 1.3900 . ?
C12_3 H12_3 0.9500 . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.3900 . ?
C14_3 C19_3 1.3900 . ?
C15_3 C16_3 1.3900 . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.3900 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.3900 . ?
C17_3 C20_3 1.51(3) . ?
C18_3 C19_3 1.3900 . ?
C18_3 H18_3 0.9500 . ?
C19_3 H19_3 0.9500 . ?
O1_4 C1_4 1.22(3) . ?
N1_4 C1_4 1.30(3) . ?
N1_4 C2_4 1.46(3) . ?
N1_4 C3_4 1.46(3) . ?
C1_4 H1_4 0.9500 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
O1A_5 C1A_5 1.21(3) . ?
N1A_5 C1A_5 1.29(3) . ?
N1A_5 C2A_5 1.46(4) . ?
N1A_5 C3A_5 1.47(3) . ?
C1A_5 H1A_5 0.9500 . ?
C2A_5 H2AA_5 0.9800 . ?
C2A_5 H2AB_5 0.9800 . ?
C2A_5 H2AC_5 0.9800 . ?
C3A_5 H3AA_5 0.9800 . ?
C3A_5 H3AB_5 0.9800 . ?
C3A_5 H3AC_5 0.9800 . ?
O1B_5 C1B_5 1.22(3) . ?
N1B_5 C1B_5 1.30(3) . ?
N1B_5 C2B_5 1.46(4) . ?
N1B_5 C3B_5 1.47(3) . ?
C1B_5 H1B_5 0.9500 . ?
C2B_5 H2BA_5 0.9800 . ?
C2B_5 H2BB_5 0.9800 . ?
C2B_5 H2BC_5 0.9800 . ?
C3B_5 H3BA_5 0.9800 . ?
C3B_5 H3BB_5 0.9800 . ?
C3B_5 H3BC_5 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6O O1_4 0.95 1.79 2.71(3) 161.7 . yes
O2 H2O Cl2A^a 0.95 2.15 3.073(16) 164.6 . yes
O2 H2O Cl2B^b 0.95 2.26 3.17(4) 161.2 . yes
O4 H4O Cl1 0.95 2.13 3.071(15) 171.2 . yes
O3 H3O O1A_5^a 0.95 1.75 2.64(3) 154.2 . yes
O3 H3O O1B_5^b 0.95 1.79 2.73(4) 168.5 . yes
