#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:40:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347496.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_4347496
loop_
_publ_author_name
'Nakanishi, Yusuke'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Zirconium Hydride Complex Supported by a Tetradentate Carbon-Centered
 Tripodal Tris(aryloxide) Ligand: Synthesis, Structure, and Reactivity.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3967
_journal_page_last               3973
_journal_paper_doi               10.1021/acs.inorgchem.6b00233
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C165 H252 N9 Na3 O18 Zr3 4(C5 H12)'
_chemical_formula_sum            'C185 H300 N9 Na3 O18 Zr3'
_chemical_formula_weight         3280.95
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4443(9)
_cell_length_b                   34.4443(9)
_cell_length_c                   34.4443(9)
_cell_measurement_reflns_used    38388
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.8
_cell_volume                     40865.1(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       dtproprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            334006
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'Rotationg Anode'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             14160
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         15552
_refine_ls_number_restraints     822
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2933
_refine_ls_wR_factor_ref         0.3210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10891
_reflns_number_total             15552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00233_si_001.cif
_cod_data_source_block           (O3C)ZrN3-Complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        40865(3)
_cod_database_code               4347496
_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.
;
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -z+1/2, x+1/2'
'z+1/2, x, -y+1/2'
'y+1/2, z, -x+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-y, -z, -x'
'-x+1/2, -y, z+1/2'
'-z, -x, -y'
'z+1/2, -x+1/2, -y'
'-x, -y, -z'
'-y, z-1/2, -x-1/2'
'-z-1/2, -x, y-1/2'
'-y-1/2, -z, x-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'-x, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'y, z, x'
'x-1/2, y, -z-1/2'
'z, x, y'
'-z-1/2, x-1/2, y'
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 0.28015(2) 0.12076(2) 0.20389(2) 0.04695(18) Uani 1 1 d . . . . .
O1 O 0.31752(9) 0.15811(9) 0.23143(9) 0.0541(7) Uani 1 1 d . . . . .
O2 O 0.25188(9) 0.07474(9) 0.22722(9) 0.0551(8) Uani 1 1 d . . . . .
O3 O 0.31724(9) 0.10830(9) 0.15867(9) 0.0576(8) Uani 1 1 d . . . . .
N1 N 0.23030(11) 0.15597(11) 0.23285(12) 0.0575(10) Uani 1 1 d . . . . .
N2 N 0.20518(10) 0.16108(10) 0.25533(10) 0.0466(8) Uani 1 1 d . . . . .
N3 N 0.18007(11) 0.16552(11) 0.27766(11) 0.0551(9) Uani 1 1 d . . . . .
C1 C 0.32900(12) 0.08091(12) 0.23284(13) 0.0464(9) Uani 1 1 d . . . . .
Na1 Na 0.35159(5) 0.17460(5) 0.16805(6) 0.0587(5) Uani 1 1 d . . . . .
C2 C 0.26787(13) 0.04740(13) 0.25150(13) 0.0521(10) Uani 1 1 d . . . . .
C3 C 0.30843(13) 0.04810(12) 0.25504(13) 0.0516(10) Uani 1 1 d . . . . .
C4 C 0.32567(14) 0.01974(13) 0.27796(14) 0.0564(11) Uani 1 1 d . . . . .
H1 H 0.3532 0.0193 0.2800 0.068 Uiso 1 1 calc R U . . .
C5 C 0.30449(15) -0.00807(13) 0.29807(13) 0.0545(11) Uani 1 1 d . . . . .
C6 C 0.26442(15) -0.00670(13) 0.29475(14) 0.0565(11) Uani 1 1 d . . . . .
H2 H 0.2495 -0.0252 0.3087 0.068 Uiso 1 1 calc R U . . .
C7 C 0.24489(13) 0.02033(13) 0.27207(13) 0.0509(10) Uani 1 1 d . . . . .
C8 C 0.19997(14) 0.02123(14) 0.26980(14) 0.0585(11) Uani 1 1 d . . . . .
C9 C 0.18631(16) 0.01105(19) 0.22868(16) 0.0765(16) Uani 1 1 d . . . . .
H3 H 0.1579 0.0120 0.2276 0.115 Uiso 1 1 calc R U . . .
H4 H 0.1952 -0.0151 0.2219 0.115 Uiso 1 1 calc R U . . .
H5 H 0.1971 0.0298 0.2102 0.115 Uiso 1 1 calc R U . . .
C10 C 0.18509(15) 0.06124(16) 0.28142(19) 0.0762(16) Uani 1 1 d . . . . .
H6 H 0.1971 0.0810 0.2649 0.114 Uiso 1 1 calc R U . . .
H7 H 0.1917 0.0663 0.3086 0.114 Uiso 1 1 calc R U . . .
H8 H 0.1568 0.0621 0.2782 0.114 Uiso 1 1 calc R U . . .
C11 C 0.18119(16) -0.00814(16) 0.29783(18) 0.0742(15) Uani 1 1 d . . . . .
H9 H 0.1882 -0.0015 0.3246 0.111 Uiso 1 1 calc R U . . .
H10 H 0.1906 -0.0343 0.2918 0.111 Uiso 1 1 calc R U . . .
H11 H 0.1529 -0.0073 0.2949 0.111 Uiso 1 1 calc R U . . .
C12 C 0.3224(4) -0.0376(5) 0.3257(5) 0.0654(18) Uani 0.71(3) 1 d D U P A 1
C13 C 0.3120(4) -0.0277(4) 0.3676(3) 0.069(2) Uani 0.71(3) 1 d D U P A 1
H121 H 0.3235 -0.0027 0.3747 0.104 Uiso 0.71(3) 1 calc R U P A 1
H122 H 0.3221 -0.0480 0.3849 0.104 Uiso 0.71(3) 1 calc R U P A 1
H123 H 0.2837 -0.0263 0.3703 0.104 Uiso 0.71(3) 1 calc R U P A 1
C14 C 0.3086(4) -0.0791(3) 0.3165(4) 0.067(2) Uani 0.71(3) 1 d D U P A 1
H124 H 0.2801 -0.0797 0.3159 0.101 Uiso 0.71(3) 1 calc R U P A 1
H125 H 0.3180 -0.0969 0.3367 0.101 Uiso 0.71(3) 1 calc R U P A 1
H126 H 0.3188 -0.0872 0.2912 0.101 Uiso 0.71(3) 1 calc R U P A 1
C15 C 0.3671(3) -0.0384(3) 0.3231(4) 0.067(2) Uani 0.71(3) 1 d D U P A 1
H127 H 0.3750 -0.0452 0.2966 0.101 Uiso 0.71(3) 1 calc R U P A 1
H128 H 0.3773 -0.0577 0.3413 0.101 Uiso 0.71(3) 1 calc R U P A 1
H129 H 0.3775 -0.0127 0.3298 0.101 Uiso 0.71(3) 1 calc R U P A 1
C512 C 0.3269(10) -0.0377(13) 0.3269(14) 0.067(2) Uani 0.29(3) 1 d D U P A 2
C513 C 0.3268(9) -0.0170(8) 0.3679(6) 0.068(3) Uani 0.29(3) 1 d D U P A 2
H130 H 0.3411 0.0075 0.3662 0.102 Uiso 0.29(3) 1 calc R U P A 2
H131 H 0.3394 -0.0339 0.3871 0.102 Uiso 0.29(3) 1 calc R U P A 2
H132 H 0.3000 -0.0119 0.3760 0.102 Uiso 0.29(3) 1 calc R U P A 2
C514 C 0.3033(9) -0.0772(9) 0.3271(9) 0.070(3) Uani 0.29(3) 1 d D U P A 2
H133 H 0.2766 -0.0723 0.3356 0.105 Uiso 0.29(3) 1 calc R U P A 2
H134 H 0.3157 -0.0955 0.3450 0.105 Uiso 0.29(3) 1 calc R U P A 2
H135 H 0.3030 -0.0883 0.3009 0.105 Uiso 0.29(3) 1 calc R U P A 2
C515 C 0.3696(7) -0.0432(9) 0.3104(9) 0.069(3) Uani 0.29(3) 1 d D U P A 2
H136 H 0.3685 -0.0569 0.2855 0.103 Uiso 0.29(3) 1 calc R U P A 2
H137 H 0.3850 -0.0584 0.3289 0.103 Uiso 0.29(3) 1 calc R U P A 2
H138 H 0.3816 -0.0177 0.3067 0.103 Uiso 0.29(3) 1 calc R U P A 2
C16 C 0.35328(13) 0.10649(13) 0.25895(14) 0.0536(11) Uani 1 1 d . . . . .
C17 C 0.34595(12) 0.14669(12) 0.25738(13) 0.0495(10) Uani 1 1 d . . . . .
C18 C 0.36586(14) 0.17403(13) 0.28039(14) 0.0554(11) Uani 1 1 d . . . . .
C19 C 0.39369(14) 0.15908(14) 0.30569(15) 0.0606(12) Uani 1 1 d . . . . .
H21 H 0.4072 0.1766 0.3221 0.073 Uiso 1 1 calc R U . . .
C20 C 0.40259(15) 0.11984(14) 0.30803(16) 0.0630(12) Uani 1 1 d . . . . .
C21 C 0.38251(14) 0.09452(14) 0.28432(15) 0.0595(12) Uani 1 1 d . . . . .
H22 H 0.3889 0.0677 0.2853 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3576(3) 0.2182(8) 0.2776(3) 0.0605(16) Uani 0.65(2) 1 d D U P B 1
C23 C 0.3564(4) 0.2317(5) 0.2354(3) 0.060(2) Uani 0.65(2) 1 d D U P B 1
H139 H 0.3817 0.2269 0.2232 0.090 Uiso 0.65(2) 1 calc R U P B 1
H140 H 0.3363 0.2173 0.2213 0.090 Uiso 0.65(2) 1 calc R U P B 1
H141 H 0.3506 0.2595 0.2345 0.090 Uiso 0.65(2) 1 calc R U P B 1
C24 C 0.3886(3) 0.2422(3) 0.2989(4) 0.068(2) Uani 0.65(2) 1 d D U P B 1
H142 H 0.3818 0.2698 0.2977 0.101 Uiso 0.65(2) 1 calc R U P B 1
H143 H 0.4139 0.2381 0.2865 0.101 Uiso 0.65(2) 1 calc R U P B 1
H144 H 0.3900 0.2339 0.3261 0.101 Uiso 0.65(2) 1 calc R U P B 1
C25 C 0.3189(3) 0.2251(4) 0.2974(3) 0.061(2) Uani 0.65(2) 1 d D U P B 1
H145 H 0.2987 0.2100 0.2843 0.091 Uiso 0.65(2) 1 calc R U P B 1
H146 H 0.3206 0.2170 0.3246 0.091 Uiso 0.65(2) 1 calc R U P B 1
H147 H 0.3125 0.2528 0.2962 0.091 Uiso 0.65(2) 1 calc R U P B 1
C522 C 0.3540(6) 0.2169(15) 0.2820(5) 0.061(2) Uani 0.35(2) 1 d D U P B 2
C523 C 0.3644(7) 0.2353(9) 0.2417(6) 0.061(3) Uani 0.35(2) 1 d D U P B 2
H148 H 0.3875 0.2225 0.2311 0.092 Uiso 0.35(2) 1 calc R U P B 2
H149 H 0.3697 0.2631 0.2450 0.092 Uiso 0.35(2) 1 calc R U P B 2
H150 H 0.3426 0.2319 0.2238 0.092 Uiso 0.35(2) 1 calc R U P B 2
C524 C 0.3766(7) 0.2398(6) 0.3141(7) 0.069(3) Uani 0.35(2) 1 d D U P B 2
H151 H 0.3705 0.2289 0.3396 0.104 Uiso 0.35(2) 1 calc R U P B 2
H152 H 0.3688 0.2672 0.3134 0.104 Uiso 0.35(2) 1 calc R U P B 2
H153 H 0.4046 0.2378 0.3093 0.104 Uiso 0.35(2) 1 calc R U P B 2
C525 C 0.3095(6) 0.2211(8) 0.2889(7) 0.063(3) Uani 0.35(2) 1 d D U P B 2
H154 H 0.2954 0.2103 0.2667 0.094 Uiso 0.35(2) 1 calc R U P B 2
H155 H 0.3029 0.2486 0.2919 0.094 Uiso 0.35(2) 1 calc R U P B 2
H156 H 0.3021 0.2070 0.3125 0.094 Uiso 0.35(2) 1 calc R U P B 2
C26 C 0.4345(4) 0.1058(4) 0.3368(5) 0.086(2) Uani 0.544(9) 1 d D U P C 1
C27A C 0.4456(4) 0.0632(3) 0.3319(4) 0.097(3) Uani 0.544(9) 1 d D U P C 1
H103 H 0.4657 0.0564 0.3508 0.145 Uiso 0.544(9) 1 calc R U P C 1
H104 H 0.4226 0.0469 0.3362 0.145 Uiso 0.544(9) 1 calc R U P C 1
H105 H 0.4555 0.0589 0.3056 0.145 Uiso 0.544(9) 1 calc R U P C 1
C28A C 0.4723(3) 0.1292(3) 0.3330(4) 0.087(3) Uani 0.544(9) 1 d D U P C 1
H106 H 0.4914 0.1193 0.3516 0.131 Uiso 0.544(9) 1 calc R U P C 1
H107 H 0.4824 0.1264 0.3065 0.131 Uiso 0.544(9) 1 calc R U P C 1
H108 H 0.4670 0.1566 0.3383 0.131 Uiso 0.544(9) 1 calc R U P C 1
C29A C 0.4181(4) 0.1118(4) 0.3768(3) 0.098(2) Uani 0.544(9) 1 d D U P C 1
H109 H 0.4371 0.1034 0.3962 0.147 Uiso 0.544(9) 1 calc R U P C 1
H110 H 0.4122 0.1394 0.3806 0.147 Uiso 0.544(9) 1 calc R U P C 1
H111 H 0.3943 0.0965 0.3796 0.147 Uiso 0.544(9) 1 calc R U P C 1
C526 C 0.4331(5) 0.1047(4) 0.3366(5) 0.088(2) Uani 0.456(9) 1 d D U P C 2
C27B C 0.4586(5) 0.1358(4) 0.3543(5) 0.101(3) Uani 0.456(9) 1 d D U P C 2
H112 H 0.4773 0.1238 0.3721 0.151 Uiso 0.456(9) 1 calc R U P C 2
H113 H 0.4727 0.1493 0.3336 0.151 Uiso 0.456(9) 1 calc R U P C 2
H114 H 0.4425 0.1544 0.3685 0.151 Uiso 0.456(9) 1 calc R U P C 2
C28B C 0.4118(4) 0.0835(4) 0.3686(4) 0.094(3) Uani 0.456(9) 1 d D U P C 2
H115 H 0.4306 0.0734 0.3875 0.141 Uiso 0.456(9) 1 calc R U P C 2
H116 H 0.3939 0.1014 0.3816 0.141 Uiso 0.456(9) 1 calc R U P C 2
H117 H 0.3971 0.0619 0.3574 0.141 Uiso 0.456(9) 1 calc R U P C 2
C29B C 0.4599(4) 0.0750(4) 0.3167(4) 0.090(3) Uani 0.456(9) 1 d D U P C 2
H118 H 0.4792 0.0657 0.3354 0.135 Uiso 0.456(9) 1 calc R U P C 2
H119 H 0.4444 0.0531 0.3073 0.135 Uiso 0.456(9) 1 calc R U P C 2
H120 H 0.4731 0.0874 0.2948 0.135 Uiso 0.456(9) 1 calc R U P C 2
C30 C 0.35365(13) 0.06551(13) 0.19872(14) 0.0554(11) Uani 1 1 d . . . . .
C31 C 0.34601(13) 0.08034(12) 0.16182(15) 0.0548(11) Uani 1 1 d . . . . .
C32 C 0.36747(14) 0.06831(13) 0.12870(15) 0.0593(12) Uani 1 1 d . . . . .
C33 C 0.39745(15) 0.04206(13) 0.13531(17) 0.0635(13) Uani 1 1 d . . . . .
H50 H 0.4122 0.0335 0.1137 0.076 Uiso 1 1 calc R U . . .
C34 C 0.40698(14) 0.02769(14) 0.17170(18) 0.0657(14) Uani 1 1 d . . . . .
C35 C 0.38422(13) 0.03936(13) 0.20322(16) 0.0583(12) Uani 1 1 d . . . . .
H51 H 0.3897 0.0292 0.2283 0.070 Uiso 1 1 calc R U . . .
C36 C 0.35949(16) 0.08440(15) 0.08830(16) 0.0663(13) Uani 1 1 d . . . . .
C37 C 0.36595(18) 0.12852(15) 0.08732(17) 0.0755(15) Uani 1 1 d . . . . .
H52 H 0.3448 0.1415 0.1012 0.113 Uiso 1 1 calc R U . . .
H53 H 0.3665 0.1374 0.0603 0.113 Uiso 1 1 calc R U . . .
H54 H 0.3907 0.1348 0.0999 0.113 Uiso 1 1 calc R U . . .
C38 C 0.38692(19) 0.06676(18) 0.05698(17) 0.0860(18) Uani 1 1 d . . . . .
H55 H 0.4140 0.0723 0.0639 0.129 Uiso 1 1 calc R U . . .
H56 H 0.3810 0.0783 0.0316 0.129 Uiso 1 1 calc R U . . .
H57 H 0.3830 0.0386 0.0557 0.129 Uiso 1 1 calc R U . . .
C39 C 0.31757(17) 0.07625(17) 0.07511(16) 0.0756(15) Uani 1 1 d . . . . .
H58 H 0.3126 0.0482 0.0759 0.113 Uiso 1 1 calc R U . . .
H59 H 0.3140 0.0858 0.0485 0.113 Uiso 1 1 calc R U . . .
H60 H 0.2994 0.0896 0.0925 0.113 Uiso 1 1 calc R U . . .
C40 C 0.4417(3) -0.0001(3) 0.1796(3) 0.0740(17) Uani 0.660(6) 1 d D U P D 1
C41 C 0.4355(3) -0.0371(2) 0.1545(3) 0.082(2) Uani 0.660(6) 1 d D U P D 1
H61 H 0.4311 -0.0296 0.1274 0.123 Uiso 0.660(6) 1 calc R U P D 1
H62 H 0.4129 -0.0515 0.1642 0.123 Uiso 0.660(6) 1 calc R U P D 1
H63 H 0.4586 -0.0537 0.1561 0.123 Uiso 0.660(6) 1 calc R U P D 1
C42 C 0.4793(2) 0.0201(3) 0.1671(3) 0.085(2) Uani 0.660(6) 1 d D U P D 1
H64 H 0.5005 0.0011 0.1665 0.127 Uiso 0.660(6) 1 calc R U P D 1
H65 H 0.4856 0.0408 0.1856 0.127 Uiso 0.660(6) 1 calc R U P D 1
H66 H 0.4758 0.0313 0.1412 0.127 Uiso 0.660(6) 1 calc R U P D 1
C43 C 0.4464(2) -0.0143(2) 0.2221(2) 0.0782(19) Uani 0.660(6) 1 d D U P D 1
H67 H 0.4680 -0.0328 0.2236 0.117 Uiso 0.660(6) 1 calc R U P D 1
H68 H 0.4224 -0.0271 0.2305 0.117 Uiso 0.660(6) 1 calc R U P D 1
H69 H 0.4518 0.0079 0.2390 0.117 Uiso 0.660(6) 1 calc R U P D 1
C540 C 0.4429(6) 0.0027(5) 0.1729(5) 0.076(2) Uani 0.340(6) 1 d D U P D 2
C541 C 0.4607(5) -0.0111(4) 0.1337(4) 0.081(3) Uani 0.340(6) 1 d D U P D 2
H70 H 0.4400 -0.0149 0.1146 0.122 Uiso 0.340(6) 1 calc R U P D 2
H71 H 0.4746 -0.0356 0.1377 0.122 Uiso 0.340(6) 1 calc R U P D 2
H72 H 0.4789 0.0086 0.1241 0.122 Uiso 0.340(6) 1 calc R U P D 2
C542 C 0.4748(5) 0.0257(4) 0.1944(5) 0.076(3) Uani 0.340(6) 1 d D U P D 2
H73 H 0.4823 0.0484 0.1789 0.115 Uiso 0.340(6) 1 calc R U P D 2
H74 H 0.4975 0.0090 0.1984 0.115 Uiso 0.340(6) 1 calc R U P D 2
H75 H 0.4649 0.0344 0.2196 0.115 Uiso 0.340(6) 1 calc R U P D 2
C543 C 0.4331(5) -0.0338(4) 0.1969(5) 0.077(3) Uani 0.340(6) 1 d D U P D 2
H76 H 0.4227 -0.0260 0.2222 0.116 Uiso 0.340(6) 1 calc R U P D 2
H77 H 0.4567 -0.0492 0.2008 0.116 Uiso 0.340(6) 1 calc R U P D 2
H78 H 0.4138 -0.0494 0.1831 0.116 Uiso 0.340(6) 1 calc R U P D 2
O4 O 0.35409(10) 0.22944(10) 0.12923(10) 0.0664(9) Uani 1 1 d D U . . .
C44 C 0.32753(15) 0.26216(15) 0.12866(15) 0.0678(13) Uani 1 1 d D U . . .
H79 H 0.3207 0.2701 0.1554 0.081 Uiso 1 1 calc R U . . .
H80 H 0.3034 0.2554 0.1146 0.081 Uiso 1 1 calc R U . . .
C45 C 0.34863(17) 0.29400(16) 0.1082(2) 0.0867(18) Uani 1 1 d D U . . .
H81 H 0.3659 0.3084 0.1261 0.104 Uiso 1 1 calc R U . . .
H82 H 0.3305 0.3123 0.0956 0.104 Uiso 1 1 calc R U . . .
C46 C 0.37262(18) 0.2694(2) 0.07722(18) 0.0917(19) Uani 1 1 d D U . . .
H83 H 0.3562 0.2623 0.0547 0.110 Uiso 1 1 calc R U . . .
H84 H 0.3956 0.2840 0.0679 0.110 Uiso 1 1 calc R U . . .
C47 C 0.38400(17) 0.23557(16) 0.09885(16) 0.0748(15) Uani 1 1 d D U . . .
H85 H 0.4098 0.2396 0.1109 0.090 Uiso 1 1 calc R U . . .
H86 H 0.3855 0.2127 0.0815 0.090 Uiso 1 1 calc R U . . .
O5 O 0.41886(9) 0.16820(9) 0.17183(10) 0.0641(8) Uani 1 1 d D U . . .
C48 C 0.44807(15) 0.19747(14) 0.17980(16) 0.0641(12) Uani 1 1 d D U . . .
H157 H 0.4358 0.2224 0.1869 0.077 Uiso 1 1 calc R U . . .
H158 H 0.4648 0.2016 0.1568 0.077 Uiso 1 1 calc R U . . .
C49 C 0.47112(19) 0.18179(18) 0.21293(18) 0.0825(15) Uani 1 1 d D U . . .
H159 H 0.4595 0.1892 0.2382 0.099 Uiso 1 1 calc R U . . .
H160 H 0.4983 0.1911 0.2120 0.099 Uiso 1 1 calc R U . . .
C50 C 0.4688(2) 0.13696(19) 0.2062(2) 0.1009(18) Uani 1 1 d D U . . .
H161 H 0.4928 0.1275 0.1936 0.121 Uiso 1 1 calc R U . . .
H162 H 0.4654 0.1232 0.2312 0.121 Uiso 1 1 calc R U . . .
C51 C 0.43669(17) 0.13045(16) 0.1820(2) 0.0863(16) Uani 1 1 d D U . . .
H163 H 0.4175 0.1139 0.1956 0.104 Uiso 1 1 calc R U . . .
H164 H 0.4451 0.1168 0.1581 0.104 Uiso 1 1 calc R U . . .
O6 O 0.23347(10) 0.10535(9) 0.15470(9) 0.0612(8) Uani 1 1 d D U . . .
C52 C 0.21230(17) 0.13125(16) 0.13012(15) 0.0707(14) Uani 1 1 d D U . . .
H95 H 0.2300 0.1469 0.1138 0.085 Uiso 1 1 calc R U . . .
H96 H 0.1955 0.1488 0.1455 0.085 Uiso 1 1 calc R U . . .
C53 C 0.18895(19) 0.10424(19) 0.10633(18) 0.0861(17) Uani 1 1 d D U . . .
H97 H 0.1644 0.0973 0.1196 0.103 Uiso 1 1 calc R U . . .
H98 H 0.1828 0.1157 0.0807 0.103 Uiso 1 1 calc R U . . .
C54 C 0.2300(2) 0.06688(16) 0.13916(17) 0.0818(16) Uani 1 1 d D U . . .
H99 H 0.2558 0.0543 0.1375 0.098 Uiso 1 1 calc R U . . .
H100 H 0.2130 0.0508 0.1559 0.098 Uiso 1 1 calc R U . . .
C55 C 0.2138(2) 0.0709(2) 0.10234(19) 0.0950(19) Uani 1 1 d D U . . .
H101 H 0.1987 0.0476 0.0951 0.114 Uiso 1 1 calc R U . . .
H102 H 0.2342 0.0755 0.0826 0.114 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O2 Zr1 O1 127.47(13) . .
O2 Zr1 O3 115.79(13) . .
O1 Zr1 O3 95.23(13) . .
O2 Zr1 N1 83.28(13) . .
O1 Zr1 N1 86.44(13) . .
O3 Zr1 N1 152.94(13) . .
O2 Zr1 C1 73.95(13) . .
O1 Zr1 C1 74.07(13) . .
O3 Zr1 C1 76.06(14) . .
N1 Zr1 C1 129.81(15) . .
O2 Zr1 O6 77.56(12) . .
O1 Zr1 O6 152.48(12) . .
O3 Zr1 O6 80.53(13) . .
N1 Zr1 O6 85.60(13) . .
C1 Zr1 O6 129.83(13) . .
O2 Zr1 N3 148.72(12) . 23
O1 Zr1 N3 75.35(13) . 23
O3 Zr1 N3 77.66(13) . 23
N1 Zr1 N3 76.66(13) . 23
C1 Zr1 N3 137.17(14) . 23
O6 Zr1 N3 77.19(12) . 23
O2 Zr1 Na1 160.18(9) . .
O1 Zr1 Na1 49.97(10) . .
O3 Zr1 Na1 51.34(10) . .
N1 Zr1 Na1 114.54(10) . .
C1 Zr1 Na1 87.37(11) . .
O6 Zr1 Na1 111.00(9) . .
N3 Zr1 Na1 49.87(10) 23 .
C17 O1 Zr1 124.4(3) . .
C17 O1 Na1 106.9(2) . .
Zr1 O1 Na1 91.87(12) . .
C2 O2 Zr1 125.8(3) . .
C31 O3 Zr1 121.9(3) . .
C31 O3 Na1 106.0(2) . .
Zr1 O3 Na1 90.31(12) . .
N2 N1 Zr1 154.7(3) . .
N3 N2 N1 178.9(5) . .
N2 N3 Zr1 135.7(3) . 21
N2 N3 Na1 135.7(3) . 21
Zr1 N3 Na1 83.37(13) 21 21
C16 C1 C30 110.4(3) . .
C16 C1 C3 112.8(4) . .
C30 C1 C3 112.3(3) . .
C16 C1 Zr1 107.6(3) . .
C30 C1 Zr1 105.5(3) . .
C3 C1 Zr1 107.8(3) . .
O4 Na1 O5 94.16(14) . .
O4 Na1 O1 134.03(13) . .
O5 Na1 O1 112.94(14) . .
O4 Na1 N3 87.54(14) . 23
O5 Na1 N3 178.27(15) . 23
O1 Na1 N3 65.53(12) . 23
O4 Na1 O3 131.57(14) . .
O5 Na1 O3 112.17(12) . .
O1 Na1 O3 72.51(11) . .
N3 Na1 O3 66.78(12) 23 .
O4 Na1 Zr1 134.26(11) . .
O5 Na1 Zr1 131.55(11) . .
O1 Na1 Zr1 38.16(7) . .
N3 Na1 Zr1 46.77(9) 23 .
O3 Na1 Zr1 38.35(7) . .
O2 C2 C3 116.1(4) . .
O2 C2 C7 122.2(4) . .
C3 C2 C7 121.7(4) . .
C4 C3 C2 117.6(4) . .
C4 C3 C1 127.1(4) . .
C2 C3 C1 115.4(4) . .
C3 C4 C5 123.0(5) . .
C6 C5 C4 117.3(4) . .
C6 C5 C12 118.6(5) . .
C4 C5 C12 124.0(6) . .
C6 C5 C512 123.1(9) . .
C4 C5 C512 119.4(9) . .
C5 C6 C7 123.5(4) . .
C6 C7 C2 116.9(4) . .
C6 C7 C8 121.7(4) . .
C2 C7 C8 121.4(4) . .
C10 C8 C7 109.9(4) . .
C10 C8 C9 110.3(5) . .
C7 C8 C9 110.4(4) . .
C10 C8 C11 106.7(4) . .
C7 C8 C11 112.0(4) . .
C9 C8 C11 107.4(4) . .
C5 C12 C13 110.4(11) . .
C5 C12 C15 112.4(12) . .
C13 C12 C15 107.1(12) . .
C5 C12 C14 111.5(12) . .
C13 C12 C14 109.1(12) . .
C15 C12 C14 106.2(11) . .
C513 C512 C514 112(2) . .
C513 C512 C515 112(2) . .
C514 C512 C515 112(2) . .
C513 C512 C5 105(3) . .
C514 C512 C5 108(3) . .
C515 C512 C5 107(3) . .
C21 C16 C17 116.4(4) . .
C21 C16 C1 126.8(4) . .
C17 C16 C1 116.8(4) . .
O1 C17 C16 115.6(4) . .
O1 C17 C18 121.2(4) . .
C16 C17 C18 123.2(4) . .
C19 C18 C17 116.1(4) . .
C19 C18 C522 121.1(8) . .
C17 C18 C522 122.4(8) . .
C19 C18 C22 121.9(5) . .
C17 C18 C22 122.1(5) . .
C18 C19 C20 123.2(5) . .
C21 C20 C19 118.0(5) . .
C21 C20 C526 120.6(7) . .
C19 C20 C526 121.3(7) . .
C21 C20 C26 122.3(6) . .
C19 C20 C26 119.6(6) . .
C20 C21 C16 123.0(5) . .
C25 C22 C24 108.1(11) . .
C25 C22 C23 111.0(12) . .
C24 C22 C23 108.0(11) . .
C25 C22 C18 106.7(11) . .
C24 C22 C18 111.7(11) . .
C23 C22 C18 111.4(13) . .
C18 C522 C524 112(2) . .
C18 C522 C525 111(2) . .
C524 C522 C525 109(2) . .
C18 C522 C523 107(2) . .
C524 C522 C523 108(2) . .
C525 C522 C523 109(2) . .
C20 C26 C29A 105.9(10) . .
C20 C26 C28A 112.4(10) . .
C29A C26 C28A 109.1(10) . .
C20 C26 C27A 113.8(10) . .
C29A C26 C27A 109.0(10) . .
C28A C26 C27A 106.5(10) . .
C20 C526 C27B 114.7(12) . .
C20 C526 C28B 107.4(11) . .
C27B C526 C28B 109.4(12) . .
C20 C526 C29B 110.5(12) . .
C27B C526 C29B 107.5(11) . .
C28B C526 C29B 107.1(11) . .
C31 C30 C35 118.7(5) . .
C31 C30 C1 117.6(4) . .
C35 C30 C1 123.6(4) . .
O3 C31 C30 117.4(4) . .
O3 C31 C32 120.8(5) . .
C30 C31 C32 121.8(4) . .
C33 C32 C31 116.4(5) . .
C33 C32 C36 121.3(4) . .
C31 C32 C36 122.2(4) . .
C34 C33 C32 123.7(5) . .
C33 C34 C35 117.8(5) . .
C33 C34 C540 115.0(7) . .
C35 C34 C540 127.1(8) . .
C33 C34 C40 124.1(6) . .
C35 C34 C40 118.1(6) . .
C30 C35 C34 121.5(5) . .
C32 C36 C39 111.9(4) . .
C32 C36 C37 110.7(4) . .
C39 C36 C37 108.0(5) . .
C32 C36 C38 112.4(5) . .
C39 C36 C38 107.1(4) . .
C37 C36 C38 106.4(4) . .
C42 C40 C41 109.4(8) . .
C42 C40 C43 108.7(8) . .
C41 C40 C43 106.3(7) . .
C42 C40 C34 108.7(7) . .
C41 C40 C34 107.5(7) . .
C43 C40 C34 116.1(7) . .
C34 C540 C543 107.5(12) . .
C34 C540 C542 107.7(12) . .
C543 C540 C542 108.4(12) . .
C34 C540 C541 118.4(14) . .
C543 C540 C541 107.6(12) . .
C542 C540 C541 107.0(12) . .
C44 O4 C47 108.5(4) . .
C44 O4 Na1 128.2(3) . .
C47 O4 Na1 123.3(3) . .
O4 C44 C45 105.7(4) . .
C44 C45 C46 100.3(4) . .
C47 C46 C45 103.0(4) . .
C46 C47 O4 106.9(5) . .
C48 O5 C51 106.1(4) . .
C48 O5 Na1 129.4(3) . .
C51 O5 Na1 120.6(3) . .
O5 C48 C49 105.2(4) . .
C48 C49 C50 102.5(5) . .
C51 C50 C49 106.7(5) . .
C50 C51 O5 109.1(5) . .
C54 O6 C52 108.2(4) . .
C54 O6 Zr1 121.7(3) . .
C52 O6 Zr1 128.5(3) . .
O6 C52 C53 102.3(4) . .
C55 C53 C52 103.4(5) . .
C55 C54 O6 106.4(5) . .
C54 C55 C53 103.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.026(3) .
Zr1 O1 2.052(3) .
Zr1 O3 2.060(3) .
Zr1 N1 2.327(4) .
Zr1 C1 2.389(4) .
Zr1 O6 2.395(3) .
Zr1 N3 2.435(4) 23
Zr1 Na1 3.3193(18) .
O1 C17 1.383(5) .
O1 Na1 2.543(4) .
O2 C2 1.375(5) .
O3 C31 1.386(5) .
O3 Na1 2.592(4) .
N1 N2 1.174(5) .
N2 N3 1.168(5) .
N3 Zr1 2.435(4) 21
N3 Na1 2.555(4) 21
C1 C16 1.511(6) .
C1 C30 1.544(6) .
C1 C3 1.538(6) .
Na1 O4 2.316(4) .
Na1 O5 2.331(4) .
Na1 N3 2.555(4) 23
C2 C3 1.402(6) .
C2 C7 1.413(6) .
C3 C4 1.389(6) .
C4 C5 1.389(7) .
C5 C6 1.386(7) .
C5 C12 1.52(3) .
C5 C512 1.62(7) .
C6 C7 1.389(6) .
C7 C8 1.550(6) .
C8 C10 1.524(7) .
C8 C9 1.533(7) .
C8 C11 1.541(7) .
C12 C13 1.527(14) .
C12 C15 1.543(14) .
C12 C14 1.542(13) .
C512 C513 1.58(3) .
C512 C514 1.58(3) .
C512 C515 1.59(3) .
C16 C21 1.395(6) .
C16 C17 1.408(6) .
C17 C18 1.409(6) .
C18 C19 1.394(7) .
C18 C522 1.53(5) .
C18 C22 1.55(3) .
C19 C20 1.388(7) .
C20 C21 1.381(7) .
C20 C526 1.53(2) .
C20 C26 1.558(19) .
C22 C25 1.517(14) .
C22 C24 1.538(14) .
C22 C23 1.527(14) .
C522 C524 1.56(3) .
C522 C525 1.56(2) .
C522 C523 1.57(2) .
C26 C29A 1.502(12) .
C26 C28A 1.533(12) .
C26 C27A 1.527(12) .
C526 C27B 1.511(13) .
C526 C28B 1.512(13) .
C526 C29B 1.540(13) .
C30 C31 1.395(7) .
C30 C35 1.394(6) .
C31 C32 1.421(6) .
C32 C33 1.391(7) .
C32 C36 1.523(7) .
C33 C34 1.387(8) .
C34 C35 1.398(7) .
C34 C540 1.51(2) .
C34 C40 1.557(13) .
C36 C39 1.540(8) .
C36 C37 1.536(7) .
C36 C38 1.557(7) .
C40 C42 1.532(10) .
C40 C41 1.555(10) .
C40 C43 1.551(11) .
C540 C543 1.544(14) .
C540 C542 1.546(14) .
C540 C541 1.557(14) .
O4 C44 1.452(6) .
O4 C47 1.484(6) .
C44 C45 1.492(7) .
C45 C46 1.594(9) .
C46 C47 1.439(8) .
O5 C48 1.450(5) .
O5 C51 1.480(6) .
C48 C49 1.491(7) .
C49 C50 1.564(8) .
C50 C51 1.401(7) .
O6 C54 1.434(6) .
O6 C52 1.430(6) .
C52 C53 1.478(7) .
C53 C55 1.439(9) .
C54 C55 1.392(7) .
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
Zr1 O2 C2 C3 -11.1(5)
Zr1 O2 C2 C7 168.3(3)
O2 C2 C3 C4 -177.1(4)
C7 C2 C3 C4 3.5(7)
O2 C2 C3 C1 3.2(6)
C7 C2 C3 C1 -176.2(4)
C16 C1 C3 C4 -57.2(6)
C30 C1 C3 C4 68.3(6)
Zr1 C1 C3 C4 -175.9(4)
C16 C1 C3 C2 122.4(4)
C30 C1 C3 C2 -112.0(4)
Zr1 C1 C3 C2 3.7(5)
C2 C3 C4 C5 -2.0(7)
C1 C3 C4 C5 177.7(4)
C3 C4 C5 C6 -0.3(7)
C3 C4 C5 C12 -175.3(6)
C3 C4 C5 C512 -175.0(9)
C4 C5 C6 C7 1.1(7)
C12 C5 C6 C7 176.4(6)
C512 C5 C6 C7 175.6(10)
C5 C6 C7 C2 0.3(7)
C5 C6 C7 C8 -178.9(4)
O2 C2 C7 C6 178.0(4)
C3 C2 C7 C6 -2.7(7)
O2 C2 C7 C8 -2.9(7)
C3 C2 C7 C8 176.5(4)
C6 C7 C8 C10 123.6(5)
C2 C7 C8 C10 -55.6(6)
C6 C7 C8 C9 -114.6(5)
C2 C7 C8 C9 66.3(6)
C6 C7 C8 C11 5.1(6)
C2 C7 C8 C11 -174.0(4)
C6 C5 C12 C13 -66.4(9)
C4 C5 C12 C13 108.6(8)
C6 C5 C12 C15 174.2(7)
C4 C5 C12 C15 -10.8(10)
C6 C5 C12 C14 55.0(10)
C4 C5 C12 C14 -130.0(8)
C6 C5 C512 C513 -84.0(15)
C4 C5 C512 C513 90.4(14)
C6 C5 C512 C514 36.1(16)
C4 C5 C512 C514 -149.6(13)
C6 C5 C512 C515 156.8(12)
C4 C5 C512 C515 -28.9(17)
C30 C1 C16 C21 -72.1(6)
C3 C1 C16 C21 54.5(6)
Zr1 C1 C16 C21 173.2(4)
C30 C1 C16 C17 107.4(4)
C3 C1 C16 C17 -126.1(4)
Zr1 C1 C16 C17 -7.3(5)
Zr1 O1 C17 C16 11.5(5)
Na1 O1 C17 C16 -92.9(4)
Zr1 O1 C17 C18 -168.5(3)
Na1 O1 C17 C18 87.1(4)
C21 C16 C17 O1 178.6(4)
C1 C16 C17 O1 -0.9(6)
C21 C16 C17 C18 -1.4(7)
C1 C16 C17 C18 179.1(4)
O1 C17 C18 C19 179.5(4)
C16 C17 C18 C19 -0.5(7)
O1 C17 C18 C522 7.8(11)
C16 C17 C18 C522 -172.2(9)
O1 C17 C18 C22 -1.0(8)
C16 C17 C18 C22 179.0(6)
C17 C18 C19 C20 1.6(7)
C522 C18 C19 C20 173.4(9)
C22 C18 C19 C20 -177.9(6)
C18 C19 C20 C21 -0.7(8)
C18 C19 C20 C526 -179.3(8)
C18 C19 C20 C26 179.2(7)
C19 C20 C21 C16 -1.5(8)
C526 C20 C21 C16 177.2(8)
C26 C20 C21 C16 178.7(7)
C17 C16 C21 C20 2.4(7)
C1 C16 C21 C20 -178.1(5)
C19 C18 C22 C25 -106.3(8)
C17 C18 C22 C25 74.2(10)
C19 C18 C22 C24 11.6(10)
C17 C18 C22 C24 -167.9(7)
C19 C18 C22 C23 132.4(7)
C17 C18 C22 C23 -47.0(10)
C19 C18 C522 C524 0.3(15)
C17 C18 C522 C524 171.5(11)
C19 C18 C522 C525 -122.7(12)
C17 C18 C522 C525 48.6(16)
C19 C18 C522 C523 118.7(11)
C17 C18 C522 C523 -70.0(14)
C21 C20 C26 C29A -111.1(9)
C19 C20 C26 C29A 69.1(10)
C21 C20 C26 C28A 129.8(9)
C19 C20 C26 C28A -50.0(12)
C21 C20 C26 C27A 8.7(13)
C19 C20 C26 C27A -171.2(8)
C21 C20 C526 C27B 167.4(10)
C19 C20 C526 C27B -13.9(14)
C21 C20 C526 C28B -70.7(12)
C19 C20 C526 C28B 107.9(10)
C21 C20 C526 C29B 45.8(13)
C19 C20 C526 C29B -135.6(9)
C16 C1 C30 C31 -109.1(4)
C3 C1 C30 C31 124.1(4)
Zr1 C1 C30 C31 6.9(4)
C16 C1 C30 C35 67.4(5)
C3 C1 C30 C35 -59.4(5)
Zr1 C1 C30 C35 -176.6(4)
Zr1 O3 C31 C30 -11.0(5)
Na1 O3 C31 C30 89.7(4)
Zr1 O3 C31 C32 170.8(3)
Na1 O3 C31 C32 -88.5(4)
C35 C30 C31 O3 -175.6(4)
C1 C30 C31 O3 1.1(6)
C35 C30 C31 C32 2.6(7)
C1 C30 C31 C32 179.2(4)
O3 C31 C32 C33 175.8(4)
C30 C31 C32 C33 -2.3(7)
O3 C31 C32 C36 -1.7(7)
C30 C31 C32 C36 -179.8(4)
C31 C32 C33 C34 -0.1(7)
C36 C32 C33 C34 177.4(5)
C32 C33 C34 C35 2.2(7)
C32 C33 C34 C540 -174.2(7)
C32 C33 C34 C40 -176.9(6)
C31 C30 C35 C34 -0.4(7)
C1 C30 C35 C34 -176.8(4)
C33 C34 C35 C30 -2.0(7)
C540 C34 C35 C30 174.0(8)
C40 C34 C35 C30 177.2(5)
C33 C32 C36 C39 123.0(5)
C31 C32 C36 C39 -59.6(6)
C33 C32 C36 C37 -116.4(5)
C31 C32 C36 C37 61.0(6)
C33 C32 C36 C38 2.5(7)
C31 C32 C36 C38 179.8(5)
C33 C34 C40 C42 59.7(9)
C35 C34 C40 C42 -119.5(7)
C33 C34 C40 C41 -58.6(8)
C35 C34 C40 C41 122.2(6)
C33 C34 C40 C43 -177.5(6)
C35 C34 C40 C43 3.4(9)
C33 C34 C540 C543 -133.7(9)
C35 C34 C540 C543 50.3(13)
C33 C34 C540 C542 109.7(10)
C35 C34 C540 C542 -66.3(12)
C33 C34 C540 C541 -11.7(13)
C35 C34 C540 C541 172.3(8)
C47 O4 C44 C45 -19.4(6)
Na1 O4 C44 C45 162.7(4)
O4 C44 C45 C46 34.8(5)
C44 C45 C46 C47 -38.8(6)
C45 C46 C47 O4 28.0(6)
C44 O4 C47 C46 -6.7(6)
Na1 O4 C47 C46 171.3(4)
C51 O5 C48 C49 -31.1(6)
Na1 O5 C48 C49 126.1(4)
O5 C48 C49 C50 31.1(6)
C48 C49 C50 C51 -20.1(8)
C49 C50 C51 O5 1.7(8)
C48 O5 C51 C50 18.3(7)
Na1 O5 C51 C50 -141.4(5)
C54 O6 C52 C53 13.9(6)
Zr1 O6 C52 C53 179.5(4)
O6 C52 C53 C55 -33.3(6)
C52 O6 C54 C55 11.3(7)
Zr1 O6 C54 C55 -155.5(4)
O6 C54 C55 C53 -32.5(7)
C52 C53 C55 C54 41.1(7)
