#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306057.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_4306057
loop_
_publ_author_name
'Piotr Sobota'
'Józef Utko'
'Łukasz John'
'Lucjan B. Jerzykiewicz'
'Anna Drág-Jarzábek'
_publ_section_title
;
Unexpected Cyclopentadienyl/Alkoxo Ligand Exchange in Titano- and
Zirconocene. New Opportunities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7939
_journal_page_last               7941
_journal_paper_doi               10.1021/ic8009749
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '2(C34 H65 Ca4 Cl6 O16 Zr2), 3(C H2 Cl2)'
_chemical_formula_sum            'C71 H136 Ca8 Cl18 O32 Zr4'
_chemical_formula_weight         2825.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.19(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.259(7)
_cell_length_b                   17.216(5)
_cell_length_c                   23.455(6)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     11769(6)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1e. (Brandenburg, K.  2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_av_sigmaI/netI    0.2356
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49331
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction Ltd., 2006)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         14064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                7562
_reflns_number_total             14064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009749_si_002_2.cif
_cod_data_source_block           CCDC677967
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        11769(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C71 H136 Ca8 Cl18 O32 Zr4 '
_cod_database_code               4306057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.18039(2) 0.85453(3) 0.10841(3) 0.02488(16) Uani 1 1 d . A .
Zr2 Zr 0.40578(2) 0.79905(3) 0.50648(3) 0.02377(16) Uani 1 1 d . A .
Ca1 Ca 0.21184(4) 0.89117(7) 0.25915(5) 0.0235(3) Uani 1 1 d . A .
Ca2 Ca 0.29620(4) 0.87744(7) 0.17522(5) 0.0210(3) Uani 1 1 d . A .
Ca3 Ca 0.40070(4) 0.84269(7) 0.36226(5) 0.0245(3) Uani 1 1 d . . .
Ca4 Ca 0.29973(4) 0.85573(7) 0.41612(5) 0.0212(3) Uani 1 1 d . A .
Cl1 Cl 0.30785(5) 0.86828(8) 0.29952(6) 0.0245(4) Uani 1 1 d . A .
Cl2 Cl 0.25055(5) 0.98860(8) 0.36062(7) 0.0302(4) Uani 1 1 d . . .
Cl3 Cl 0.22031(5) 0.77905(8) 0.34337(7) 0.0282(4) Uani 1 1 d . . .
Cl4 Cl 0.39206(5) 0.86768(9) 0.23967(7) 0.0303(4) Uani 1 1 d . A .
Cl5 Cl 0.14035(5) 0.97755(9) 0.05350(7) 0.0336(4) Uani 1 1 d . . .
Cl6 Cl 0.43780(5) 0.90937(9) 0.58201(7) 0.0358(4) Uani 1 1 d . . .
O11 O 0.22671(12) 0.9413(2) 0.17578(16) 0.0224(10) Uani 1 1 d . . .
O10 O 0.30901(13) 1.0186(2) 0.18723(18) 0.0256(10) Uani 1 1 d . . .
O21 O 0.22911(12) 0.7978(2) 0.18252(16) 0.0250(10) Uani 1 1 d . . .
O20 O 0.30887(13) 0.7401(2) 0.17049(17) 0.0264(10) Uani 1 1 d . . .
O31 O 0.37581(12) 0.8983(2) 0.44215(17) 0.0229(10) Uani 1 1 d . A .
O30 O 0.41903(15) 0.9796(3) 0.3767(2) 0.0422(13) Uani 1 1 d . A .
O41 O 0.36100(12) 0.7594(2) 0.41941(17) 0.0228(10) Uani 1 1 d . A .
O40 O 0.39452(14) 0.7063(2) 0.33128(18) 0.0332(11) Uani 1 1 d . A .
O51 O 0.14757(13) 0.8693(2) 0.17120(18) 0.0316(11) Uani 1 1 d . . .
O50 O 0.13923(14) 0.9467(3) 0.2666(2) 0.0372(12) Uani 1 1 d . . .
O60 O 0.32186(13) 0.8885(2) 0.08516(17) 0.0253(10) Uani 1 1 d . . .
O61 O 0.23418(13) 0.8734(2) 0.07869(17) 0.0267(10) Uani 1 1 d . . .
O71 O 0.45252(13) 0.8154(2) 0.46269(17) 0.0265(10) Uani 1 1 d . A .
O70 O 0.48409(14) 0.8302(3) 0.3701(2) 0.0527(15) Uani 1 1 d . A .
O81 O 0.34223(13) 0.8154(2) 0.51597(17) 0.0245(10) Uani 1 1 d . . .
O80 O 0.26104(13) 0.8843(2) 0.48898(17) 0.0266(10) Uani 1 1 d . . .
C11 C 0.22926(19) 1.0233(3) 0.1669(3) 0.0259(15) Uani 1 1 d . A .
H11A H 0.2050 1.0498 0.1774 0.031 Uiso 1 1 calc R . .
H11B H 0.2236 1.0337 0.1233 0.031 Uiso 1 1 calc R . .
C12 C 0.2745(2) 1.0554(3) 0.2050(3) 0.0272(15) Uani 1 1 d . A .
H12A H 0.2749 1.1122 0.1989 0.033 Uiso 1 1 calc R . .
H12B H 0.2805 1.0454 0.2487 0.033 Uiso 1 1 calc R . .
C13 C 0.35260(19) 1.0560(3) 0.2148(3) 0.0334(17) Uani 1 1 d . A .
H13A H 0.3508 1.1092 0.1991 0.050 Uiso 1 1 calc R . .
H13B H 0.3760 1.0271 0.2049 0.050 Uiso 1 1 calc R . .
H13C H 0.3608 1.0575 0.2593 0.050 Uiso 1 1 calc R . .
C21 C 0.2452(2) 0.7220(3) 0.2031(3) 0.0315(16) Uani 1 1 d . A .
H21A H 0.2188 0.6881 0.1993 0.038 Uiso 1 1 calc R . .
H21B H 0.2652 0.7243 0.2468 0.038 Uiso 1 1 calc R . .
C22 C 0.2719(2) 0.6874(3) 0.1666(3) 0.0355(17) Uani 1 1 d . A .
H22A H 0.2844 0.6360 0.1836 0.043 Uiso 1 1 calc R . .
H22B H 0.2515 0.6804 0.1234 0.043 Uiso 1 1 calc R . .
C23 C 0.3380(2) 0.7090(4) 0.1423(3) 0.044(2) Uani 1 1 d . A .
H23A H 0.3522 0.6612 0.1635 0.067 Uiso 1 1 calc R . .
H23B H 0.3619 0.7468 0.1445 0.067 Uiso 1 1 calc R . .
H23C H 0.3200 0.6972 0.0994 0.067 Uiso 1 1 calc R . .
C31 C 0.3799(2) 0.9815(3) 0.4465(3) 0.0353(18) Uani 1 1 d . . .
H31A H 0.3878 0.9916 0.4912 0.042 Uiso 1 1 calc R A .
C32 C 0.4217(3) 1.0075(4) 0.4355(3) 0.059(2) Uani 1 1 d . A .
H32A H 0.4235 1.0649 0.4365 0.071 Uiso 1 1 calc R . .
H32B H 0.4495 0.9867 0.4677 0.071 Uiso 1 1 calc R . .
C33 C 0.4524(3) 1.0151(5) 0.3589(3) 0.070(3) Uani 1 1 d . . .
H33A H 0.4484 1.0716 0.3585 0.105 Uiso 1 1 calc R A .
H33B H 0.4492 0.9973 0.3179 0.105 Uiso 1 1 calc R . .
H33C H 0.4829 1.0015 0.3879 0.105 Uiso 1 1 calc R . .
C41 C 0.34552(19) 0.6874(3) 0.3878(3) 0.0225(14) Uani 1 1 d . . .
H41A H 0.3175 0.6966 0.3514 0.027 Uiso 1 1 calc R A .
H41B H 0.3376 0.6508 0.4151 0.027 Uiso 1 1 calc R . .
C42 C 0.3816(2) 0.6522(3) 0.3684(3) 0.0298(15) Uani 1 1 d . A .
H42A H 0.4088 0.6386 0.4048 0.036 Uiso 1 1 calc R . .
H42B H 0.3698 0.6040 0.3449 0.036 Uiso 1 1 calc R . .
C43 C 0.4217(3) 0.6718(4) 0.3002(3) 0.055(2) Uani 1 1 d . . .
H43A H 0.4052 0.6273 0.2761 0.082 Uiso 1 1 calc R A .
H43B H 0.4510 0.6541 0.3303 0.082 Uiso 1 1 calc R . .
H43C H 0.4275 0.7102 0.2731 0.082 Uiso 1 1 calc R . .
C51 C 0.1033(2) 0.8986(4) 0.1653(3) 0.044(2) Uani 1 1 d . A .
H51A H 0.0791 0.8636 0.1388 0.053 Uiso 1 1 calc R . .
H51B H 0.0987 0.9506 0.1460 0.053 Uiso 1 1 calc R . .
C52 C 0.0999(2) 0.9039(4) 0.2267(3) 0.045(2) Uani 1 1 d . A .
H52A H 0.0712 0.9309 0.2238 0.054 Uiso 1 1 calc R . .
H52B H 0.0994 0.8512 0.2433 0.054 Uiso 1 1 calc R . .
C53 C 0.1317(2) 0.9732(4) 0.3197(3) 0.0422(19) Uani 1 1 d . A .
H53A H 0.1047 1.0072 0.3075 0.063 Uiso 1 1 calc R . .
H53B H 0.1587 1.0023 0.3458 0.063 Uiso 1 1 calc R . .
H53C H 0.1266 0.9286 0.3424 0.063 Uiso 1 1 calc R . .
C61 C 0.2433(2) 0.8788(4) 0.0246(3) 0.0363(17) Uani 1 1 d . A .
H61A H 0.2172 0.9049 -0.0071 0.044 Uiso 1 1 calc R . .
H61B H 0.2462 0.8259 0.0098 0.044 Uiso 1 1 calc R . .
C62 C 0.28666(19) 0.9236(3) 0.0342(3) 0.0284(16) Uani 1 1 d . A .
H62A H 0.2948 0.9208 -0.0028 0.034 Uiso 1 1 calc R . .
H62B H 0.2827 0.9788 0.0429 0.034 Uiso 1 1 calc R . .
C63 C 0.36644(19) 0.9095(3) 0.0876(3) 0.0275(15) Uani 1 1 d . A .
H63A H 0.3701 0.8944 0.0493 0.041 Uiso 1 1 calc R . .
H63B H 0.3895 0.8827 0.1219 0.041 Uiso 1 1 calc R . .
H63C H 0.3705 0.9658 0.0932 0.041 Uiso 1 1 calc R . .
C71 C 0.4972(6) 0.7930(8) 0.4746(8) 0.034(2) Uani 0.619(10) 1 d P A 1
H71A H 0.4982 0.7367 0.4667 0.040 Uiso 0.619(10) 1 calc PR A 1
H71B H 0.5158 0.8026 0.5182 0.040 Uiso 0.619(10) 1 calc PR A 1
C72 C 0.5172(4) 0.8386(8) 0.4340(5) 0.0304(19) Uani 0.619(10) 1 d P A 1
H72A H 0.5209 0.8940 0.4460 0.036 Uiso 0.619(10) 1 calc PR A 1
H72B H 0.5475 0.8175 0.4378 0.036 Uiso 0.619(10) 1 calc PR A 1
C73 C 0.5072(5) 0.8569(8) 0.3302(7) 0.041(2) Uani 0.619(10) 1 d P A 1
H73A H 0.4851 0.8599 0.2881 0.062 Uiso 0.619(10) 1 calc PR A 1
H73B H 0.5317 0.8204 0.3320 0.062 Uiso 0.619(10) 1 calc PR A 1
H73C H 0.5203 0.9084 0.3434 0.062 Uiso 0.619(10) 1 calc PR A 1
C71A C 0.5001(12) 0.8257(13) 0.4678(15) 0.034(2) Uani 0.381(10) 1 d P A 2
H71C H 0.5060 0.8820 0.4662 0.040 Uiso 0.381(10) 1 calc PR A 2
H71D H 0.5203 0.8067 0.5085 0.040 Uiso 0.381(10) 1 calc PR A 2
C72A C 0.5126(6) 0.7885(13) 0.4234(8) 0.0304(19) Uani 0.381(10) 1 d P A 2
H72C H 0.5051 0.7325 0.4207 0.036 Uiso 0.381(10) 1 calc PR A 2
H72D H 0.5456 0.7953 0.4308 0.036 Uiso 0.381(10) 1 calc PR A 2
C73A C 0.5028(8) 0.8120(14) 0.3204(11) 0.041(2) Uani 0.381(10) 1 d P A 2
H73D H 0.5284 0.8470 0.3242 0.062 Uiso 0.381(10) 1 calc PR A 2
H73E H 0.4785 0.8191 0.2803 0.062 Uiso 0.381(10) 1 calc PR A 2
H73F H 0.5136 0.7581 0.3246 0.062 Uiso 0.381(10) 1 calc PR A 2
C81 C 0.33032(19) 0.8436(3) 0.5645(3) 0.0253(15) Uani 1 1 d . A .
H81A H 0.3432 0.8963 0.5758 0.030 Uiso 1 1 calc R . .
H81B H 0.3437 0.8094 0.6005 0.030 Uiso 1 1 calc R . .
C82 C 0.27990(19) 0.8464(3) 0.5473(3) 0.0248(15) Uani 1 1 d . A .
H82A H 0.2674 0.7932 0.5447 0.030 Uiso 1 1 calc R . .
H82B H 0.2719 0.8757 0.5784 0.030 Uiso 1 1 calc R . .
C83 C 0.2135(2) 0.8979(4) 0.4737(3) 0.0388(18) Uani 1 1 d . A .
H83A H 0.2088 0.9307 0.5052 0.058 Uiso 1 1 calc R . .
H83B H 0.1976 0.8483 0.4714 0.058 Uiso 1 1 calc R . .
H83C H 0.2011 0.9243 0.4341 0.058 Uiso 1 1 calc R . .
C1 C 0.1563(2) 0.7117(4) 0.0764(3) 0.0386(19) Uani 1 1 d . . .
H1A H 0.1716 0.6646 0.1000 0.046 Uiso 1 1 calc R A .
C2 C 0.1663(2) 0.7449(4) 0.0281(3) 0.0407(19) Uani 1 1 d . A .
H2A H 0.1889 0.7249 0.0105 0.049 Uiso 1 1 calc R . .
C3 C 0.1335(2) 0.8025(4) 0.0030(3) 0.0375(18) Uani 1 1 d . . .
H3A H 0.1289 0.8303 -0.0362 0.045 Uiso 1 1 calc R A .
C4 C 0.1027(2) 0.8051(4) 0.0347(3) 0.0379(18) Uani 1 1 d . A .
H4A H 0.0729 0.8339 0.0217 0.045 Uiso 1 1 calc R . .
C5 C 0.1175(2) 0.7477(4) 0.0805(3) 0.0403(19) Uani 1 1 d . A .
H5A H 0.1003 0.7302 0.1070 0.048 Uiso 1 1 calc R . .
C6 C 0.4099(3) 0.6530(4) 0.5310(3) 0.0412(19) Uani 1 1 d . . .
H6A H 0.3903 0.6122 0.5035 0.049 Uiso 1 1 calc R A .
C7 C 0.4536(3) 0.6735(4) 0.5340(3) 0.051(2) Uani 1 1 d . A .
H7A H 0.4710 0.6494 0.5101 0.061 Uiso 1 1 calc R . .
C8 C 0.4717(2) 0.7239(4) 0.5842(3) 0.0423(19) Uani 1 1 d . . .
H8A H 0.5043 0.7418 0.6018 0.051 Uiso 1 1 calc R A .
C9 C 0.4397(2) 0.7328(4) 0.6113(3) 0.0358(18) Uani 1 1 d . A .
H9A H 0.4453 0.7586 0.6516 0.043 Uiso 1 1 calc R . .
C10 C 0.4006(2) 0.6891(4) 0.5785(3) 0.0389(18) Uani 1 1 d . A .
H10A H 0.3740 0.6781 0.5912 0.047 Uiso 1 1 calc R . .
Cl7 Cl 0.04912(8) 0.89857(15) -0.14305(12) 0.0673(9) Uani 0.861(3) 1 d P B 4
Cl8 Cl 0.00040(7) 0.97282(12) -0.07346(10) 0.0715(7) Uani 0.861(3) 1 d P B 4
C84 C 0.0476(2) 0.9778(4) -0.0962(3) 0.056(2) Uani 0.861(3) 1 d P B 4
H84A H 0.0761 0.9784 -0.0595 0.068 Uiso 0.861(3) 1 calc PR B 4
H84B H 0.0463 1.0269 -0.1188 0.068 Uiso 0.861(3) 1 calc PR B 4
Cl7A Cl 0.0160(5) 0.9600(10) -0.1895(7) 0.0673(9) Uani 0.139(3) 1 d P B 5
Cl8A Cl 0.00040(7) 0.97282(12) -0.07346(10) 0.0715(7) Uani 0.139(3) 1 d P B 5
C84A C 0.0476(2) 0.9778(4) -0.0962(3) 0.056(2) Uani 0.139(3) 1 d P B 5
H84C H 0.0703 0.9367 -0.0767 0.068 Uiso 0.139(3) 1 calc PR B 5
H84D H 0.0628 1.0293 -0.0870 0.068 Uiso 0.139(3) 1 calc PR B 5
Cl9 Cl 0.54221(7) 0.81823(12) 0.73598(8) 0.0569(6) Uani 1 1 d . . .
C85 C 0.5000 0.8757(7) 0.7500 0.063(4) Uani 1 2 d S . .
H85 H 0.479(2) 0.903(4) 0.711(3) 0.076 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
_geom_angle_publ_flag
Cl5 Zr1 O11 83.04(10) . . yes
Cl5 Zr1 O21 151.77(11) . . yes
Cl5 Zr1 O51 88.77(12) . . yes
Cl5 Zr1 O61 90.56(12) . . yes
Cl5 Zr1 C1 126.82(16) . . yes
Cl5 Zr1 C2 108.28(16) . . yes
Cl5 Zr1 C3 78.27(16) . . yes
Cl5 Zr1 C4 76.32(16) . . yes
Cl5 Zr1 C5 105.74(16) . . yes
O11 Zr1 O21 68.90(14) . . yes
O11 Zr1 O51 77.42(15) . . yes
O11 Zr1 O61 74.91(15) . . yes
O11 Zr1 C1 150.07(18) . . yes
O11 Zr1 C2 151.95(19) . . yes
O11 Zr1 C3 155.11(18) . . yes
O11 Zr1 C4 153.70(19) . . yes
O11 Zr1 C5 150.95(18) . . yes
O21 Zr1 O51 82.35(16) . . yes
O21 Zr1 O61 85.24(16) . . yes
O21 Zr1 C1 81.17(18) . . yes
O21 Zr1 C2 98.36(18) . . yes
O21 Zr1 C3 129.41(19) . . yes
O21 Zr1 C4 129.24(19) . . yes
O21 Zr1 C5 97.82(18) . . yes
O51 Zr1 O61 152.19(16) . . yes
O51 Zr1 C1 98.83(18) . . yes
O51 Zr1 C2 127.07(19) . . yes
O51 Zr1 C3 118.10(19) . . yes
O51 Zr1 C4 85.93(19) . . yes
O51 Zr1 C5 75.19(19) . . yes
O61 Zr1 C1 103.73(18) . . yes
O61 Zr1 C2 79.30(18) . . yes
O61 Zr1 C3 88.89(19) . . yes
O61 Zr1 C4 120.85(19) . . yes
O61 Zr1 C5 131.35(18) . . yes
C1 Zr1 C2 31.3(2) . . yes
C1 Zr1 C3 51.7(2) . . yes
C1 Zr1 C4 52.2(2) . . yes
C1 Zr1 C5 31.2(2) . . yes
C2 Zr1 C3 31.5(2) . . yes
C2 Zr1 C4 52.9(2) . . yes
C2 Zr1 C5 52.1(2) . . yes
C3 Zr1 C4 32.2(2) . . yes
C3 Zr1 C5 52.2(2) . . yes
C4 Zr1 C5 31.7(2) . . yes
Cl6 Zr2 O31 82.15(11) . . yes
Cl6 Zr2 O41 149.87(11) . . yes
Cl6 Zr2 O71 94.18(11) . . yes
Cl6 Zr2 O81 88.58(11) . . yes
Cl6 Zr2 C6 126.81(16) . . yes
Cl6 Zr2 C7 113.94(17) . . yes
Cl6 Zr2 C8 82.43(16) . . yes
Cl6 Zr2 C9 75.06(16) . . yes
Cl6 Zr2 C10 101.18(16) . . yes
O31 Zr2 O41 68.27(14) . . yes
O31 Zr2 O71 76.30(15) . . yes
O31 Zr2 O81 77.77(15) . . yes
O31 Zr2 C6 150.26(19) . . yes
O31 Zr2 C7 150.5(2) . . yes
O31 Zr2 C8 153.75(19) . . yes
O31 Zr2 C9 155.32(18) . . yes
O31 Zr2 C10 152.55(19) . . yes
O41 Zr2 O71 84.58(16) . . yes
O41 Zr2 O81 79.93(15) . . yes
O41 Zr2 C6 82.15(19) . . yes
O41 Zr2 C7 95.29(19) . . yes
O41 Zr2 C8 127.11(19) . . yes
O41 Zr2 C9 132.65(19) . . yes
O41 Zr2 C10 102.58(18) . . yes
O71 Zr2 O81 153.27(15) . . yes
O71 Zr2 C6 104.8(2) . . yes
O71 Zr2 C7 77.9(2) . . yes
O71 Zr2 C8 83.79(19) . . yes
O71 Zr2 C9 114.28(19) . . yes
O71 Zr2 C10 129.93(19) . . yes
O81 Zr2 C6 94.6(2) . . yes
O81 Zr2 C7 125.0(2) . . yes
O81 Zr2 C8 122.89(19) . . yes
O81 Zr2 C9 92.13(19) . . yes
O81 Zr2 C10 75.10(18) . . yes
C6 Zr2 C7 31.3(3) . . yes
C6 Zr2 C8 51.9(2) . . yes
C6 Zr2 C9 51.8(2) . . yes
C6 Zr2 C10 31.4(2) . . yes
C7 Zr2 C8 31.8(2) . . yes
C7 Zr2 C9 52.1(2) . . yes
C7 Zr2 C10 52.3(2) . . yes
C8 Zr2 C9 31.1(2) . . yes
C8 Zr2 C10 52.2(2) . . yes
C9 Zr2 C10 31.7(2) . . yes
Cl1 Ca1 Cl2 73.69(7) . . yes
Cl1 Ca1 Cl3 81.04(7) . . yes
Cl1 Ca1 O11 79.83(11) . . yes
Cl1 Ca1 O21 71.71(10) . . yes
Cl1 Ca1 O50 154.21(12) . . yes
Cl1 Ca1 O51 138.08(12) . . yes
Cl2 Ca1 Cl3 84.76(7) . . yes
Cl2 Ca1 O11 109.55(11) . . yes
Cl2 Ca1 O21 145.10(11) . . yes
Cl2 Ca1 O50 80.66(12) . . yes
Cl2 Ca1 O51 144.79(12) . . yes
Cl3 Ca1 O11 151.57(12) . . yes
Cl3 Ca1 O21 94.21(10) . . yes
Cl3 Ca1 O50 94.17(13) . . yes
Cl3 Ca1 O51 110.88(11) . . yes
O11 Ca1 O21 59.80(12) . . yes
O11 Ca1 O50 111.97(15) . . yes
O11 Ca1 O51 71.77(15) . . yes
O21 Ca1 O50 134.07(15) . . yes
O21 Ca1 O51 67.53(14) . . yes
O50 Ca1 O51 67.29(15) . . yes
Cl1 Ca2 Cl4 74.18(7) . . yes
Cl1 Ca2 O10 88.97(11) . . yes
Cl1 Ca2 O11 78.54(10) . . yes
Cl1 Ca2 O20 91.77(11) . . yes
Cl1 Ca2 O21 72.71(10) . . yes
Cl1 Ca2 O60 155.78(12) . . yes
Cl1 Ca2 O61 137.55(13) . . yes
Cl4 Ca2 O10 84.29(12) . . yes
Cl4 Ca2 O11 142.81(11) . . yes
Cl4 Ca2 O20 78.83(12) . . yes
Cl4 Ca2 O21 131.78(10) . . yes
Cl4 Ca2 O60 81.73(11) . . yes
Cl4 Ca2 O61 147.48(12) . . yes
O10 Ca2 O11 70.30(14) . . yes
O10 Ca2 O20 162.22(16) . . yes
O10 Ca2 O21 128.58(14) . . yes
O10 Ca2 O60 86.19(14) . . yes
O10 Ca2 O61 100.35(14) . . yes
O11 Ca2 O20 127.22(15) . . yes
O11 Ca2 O21 59.26(13) . . yes
O11 Ca2 O60 121.59(14) . . yes
O11 Ca2 O61 66.38(14) . . yes
O20 Ca2 O21 68.27(14) . . yes
O20 Ca2 O60 85.88(13) . . yes
O20 Ca2 O61 91.05(14) . . yes
O21 Ca2 O60 127.72(13) . . yes
O21 Ca2 O61 69.19(13) . . yes
O60 Ca2 O61 66.66(15) . . yes
Cl1 Ca3 Cl4 74.86(7) . . yes
Cl1 Ca3 O30 93.95(13) . . yes
Cl1 Ca3 O31 77.56(11) . . yes
Cl1 Ca3 O40 92.28(12) . . yes
Cl1 Ca3 O41 75.83(11) . . yes
Cl1 Ca3 O70 153.65(12) . . yes
Cl1 Ca3 O71 139.96(13) . . yes
Cl4 Ca3 O30 85.68(12) . . yes
Cl4 Ca3 O31 140.75(11) . . yes
Cl4 Ca3 O40 82.84(11) . . yes
Cl4 Ca3 O41 136.93(11) . . yes
Cl4 Ca3 O70 78.79(12) . . yes
Cl4 Ca3 O71 145.17(13) . . yes
O30 Ca3 O31 68.87(15) . . yes
O30 Ca3 O40 165.05(17) . . yes
O30 Ca3 O41 127.25(15) . . yes
O30 Ca3 O70 83.58(17) . . yes
O30 Ca3 O71 90.67(15) . . yes
O31 Ca3 O40 125.85(15) . . yes
O31 Ca3 O41 58.38(12) . . yes
O31 Ca3 O70 124.86(15) . . yes
O31 Ca3 O71 67.20(14) . . yes
O40 Ca3 O41 67.52(14) . . yes
O40 Ca3 O70 84.81(17) . . yes
O40 Ca3 O71 93.27(14) . . yes
O41 Ca3 O70 126.04(15) . . yes
O41 Ca3 O71 69.92(14) . . yes
O70 Ca3 O71 66.39(15) . . yes
Cl1 Ca4 Cl2 73.49(7) . . yes
Cl1 Ca4 Cl3 79.43(7) . . yes
Cl1 Ca4 O31 78.02(11) . . yes
Cl1 Ca4 O41 75.39(10) . . yes
Cl1 Ca4 O80 152.23(11) . . yes
Cl1 Ca4 O81 140.23(13) . . yes
Cl2 Ca4 Cl3 83.36(7) . . yes
Cl2 Ca4 O31 101.54(11) . . yes
Cl2 Ca4 O41 146.86(11) . . yes
Cl2 Ca4 O80 80.53(10) . . yes
Cl2 Ca4 O81 136.45(11) . . yes
Cl3 Ca4 O31 154.41(12) . . yes
Cl3 Ca4 O41 101.93(11) . . yes
Cl3 Ca4 O80 88.13(11) . . yes
Cl3 Ca4 O81 122.01(12) . . yes
O31 Ca4 O41 60.61(13) . . yes
O31 Ca4 O80 117.41(14) . . yes
O31 Ca4 O81 71.18(15) . . yes
O41 Ca4 O80 131.87(14) . . yes
O41 Ca4 O81 67.86(14) . . yes
O80 Ca4 O81 67.06(14) . . yes
Ca1 Cl1 Ca2 85.47(7) . . yes
Ca1 Cl1 Ca3 168.38(8) . . yes
Ca1 Cl1 Ca4 83.10(7) . . yes
Ca2 Cl1 Ca3 106.13(7) . . yes
Ca2 Cl1 Ca4 168.23(8) . . yes
Ca3 Cl1 Ca4 85.28(6) . . yes
Ca1 Cl2 Ca4 84.37(6) . . yes
Ca1 Cl3 Ca4 86.53(7) . . yes
Ca2 Cl4 Ca3 104.25(8) . . yes
Ca2 O10 C12 111.1(3) . . yes
Ca2 O10 C13 125.7(3) . . yes
C12 O10 C13 111.2(4) . . yes
Zr1 O11 Ca1 94.00(14) . . yes
Zr1 O11 Ca2 92.57(13) . . yes
Zr1 O11 C11 126.9(3) . . yes
Ca1 O11 Ca2 106.59(15) . . yes
Ca1 O11 C11 121.6(3) . . yes
Ca2 O11 C11 110.3(3) . . yes
Ca2 O20 C22 118.6(3) . . yes
Ca2 O20 C23 122.7(4) . . yes
C22 O20 C23 111.7(4) . . yes
Zr1 O21 Ca1 90.86(14) . . yes
Zr1 O21 Ca2 93.57(14) . . yes
Zr1 O21 C21 140.7(3) . . yes
Ca1 O21 Ca2 95.42(13) . . yes
Ca1 O21 C21 117.9(3) . . yes
Ca2 O21 C21 108.5(3) . . yes
Ca3 O30 C32 112.9(4) . . yes
Ca3 O30 C33 123.3(5) . . yes
C32 O30 C33 110.5(6) . . yes
Zr2 O31 Ca3 92.61(14) . . yes
Zr2 O31 Ca4 94.27(14) . . yes
Zr2 O31 C31 134.8(3) . . yes
Ca3 O31 Ca4 104.43(15) . . yes
Ca3 O31 C31 113.3(3) . . yes
Ca4 O31 C31 112.6(3) . . yes
Ca3 O40 C42 117.0(3) . . yes
Ca3 O40 C43 123.5(4) . . yes
C42 O40 C43 112.9(4) . . yes
Zr2 O41 Ca3 92.72(14) . . yes
Zr2 O41 Ca4 92.72(14) . . yes
Zr2 O41 C41 139.0(3) . . yes
Ca3 O41 Ca4 97.02(13) . . yes
Ca3 O41 C41 110.4(3) . . yes
Ca4 O41 C41 116.3(3) . . yes
Ca1 O50 C52 109.7(4) . . yes
Ca1 O50 C53 128.2(4) . . yes
C52 O50 C53 111.0(5) . . yes
Zr1 O51 Ca1 99.06(18) . . yes
Zr1 O51 C51 132.6(4) . . yes
Ca1 O51 C51 121.5(3) . . yes
Ca2 O60 C62 110.5(3) . . yes
Ca2 O60 C63 126.1(3) . . yes
C62 O60 C63 111.9(4) . . yes
Zr1 O61 Ca2 99.52(16) . . yes
Zr1 O61 C61 140.7(4) . . yes
Ca2 O61 C61 119.7(4) . . yes
Ca3 O70 C72 112.6(6) . . yes
Ca3 O70 C73 131.4(7) . . yes
Ca3 O70 C72A 113.6(8) . . yes
Ca3 O70 C73A 129.1(10) . . yes
C72 O70 C73 107.0(9) . . yes
C72A O70 C73A 106.0(13) . . yes
Zr2 O71 Ca3 99.62(17) . . yes
Zr2 O71 C71 134.6(7) . . yes
Zr2 O71 C71A 148.2(13) . . yes
Ca3 O71 C71 122.4(8) . . yes
Ca3 O71 C71A 111.5(13) . . yes
Ca4 O80 C82 115.7(3) . . yes
Ca4 O80 C83 126.0(3) . . yes
C82 O80 C83 110.4(5) . . yes
Zr2 O81 Ca4 98.65(16) . . yes
Zr2 O81 C81 132.1(4) . . yes
Ca4 O81 C81 119.1(3) . . yes
Zr1 C1 C2 73.9(4) . . yes
Zr1 C1 C5 74.3(4) . . yes
C2 C1 C5 109.1(6) . . no
Zr1 C2 C1 74.8(4) . . yes
Zr1 C2 C3 72.2(4) . . yes
C1 C2 C3 106.7(6) . . no
Zr1 C3 C2 76.2(4) . . yes
Zr1 C3 C4 74.9(4) . . yes
C2 C3 C4 109.7(6) . . no
Zr1 C4 C3 72.9(4) . . yes
Zr1 C4 C5 75.5(4) . . yes
C3 C4 C5 106.3(6) . . no
Zr1 C5 C1 74.6(4) . . yes
Zr1 C5 C4 72.9(4) . . yes
C1 C5 C4 108.2(6) . . no
Zr2 C6 C7 74.4(4) . . yes
Zr2 C6 C10 74.6(4) . . yes
C7 C6 C10 109.4(6) . . no
Zr2 C7 C6 74.3(5) . . yes
Zr2 C7 C8 73.3(4) . . yes
C6 C7 C8 106.9(7) . . no
Zr2 C8 C7 74.8(4) . . yes
Zr2 C8 C9 74.9(4) . . yes
C7 C8 C9 108.4(7) . . no
Zr2 C9 C8 74.0(4) . . yes
Zr2 C9 C10 74.7(4) . . yes
C8 C9 C10 108.8(6) . . no
Zr2 C10 C6 74.0(4) . . yes
Zr2 C10 C9 73.6(4) . . yes
C6 C10 C9 106.6(6) . . no
O11 C11 C12 111.8(5) . . yes
O10 C12 C11 108.3(5) . . yes
O21 C21 C22 111.6(5) . . yes
O20 C22 C21 108.0(4) . . yes
O31 C31 C32 110.4(5) . . yes
O30 C32 C31 108.4(6) . . yes
O41 C41 C42 111.0(5) . . yes
O40 C42 C41 109.5(4) . . yes
O51 C51 C52 109.5(5) . . yes
O50 C52 C51 108.4(5) . . yes
O61 C61 C62 111.5(5) . . yes
O60 C62 C61 106.7(5) . . yes
O71 C71 C72 110.0(12) . . yes
O71 C71A C72A 116(2) . . yes
O70 C72 C71 106.5(11) . . yes
O70 C72A C71A 99.6(18) . . yes
O81 C81 C82 111.0(5) . . yes
O80 C82 C81 107.7(5) . . yes
Zr1 C1 H1A 125.00 . . no
C2 C1 H1A 125.00 . . no
C5 C1 H1A 125.00 . . no
Zr1 C2 H2A 126.00 . . no
C1 C2 H2A 126.00 . . no
C3 C2 H2A 126.00 . . no
Zr1 C3 H3A 125.00 . . no
C2 C3 H3A 125.00 . . no
C4 C3 H3A 125.00 . . no
Zr1 C4 H4A 126.00 . . no
C3 C4 H4A 126.00 . . no
C5 C4 H4A 126.00 . . no
Zr1 C5 H5A 126.00 . . no
C1 C5 H5A 126.00 . . no
C4 C5 H5A 126.00 . . no
Zr2 C6 H6A 125.00 . . no
C7 C6 H6A 125.00 . . no
C10 C6 H6A 125.00 . . no
Zr2 C7 H7A 126.00 . . no
C6 C7 H7A 126.00 . . no
C8 C7 H7A 126.00 . . no
Zr2 C8 H8A 125.00 . . no
C7 C8 H8A 125.00 . . no
C9 C8 H8A 125.00 . . no
Zr2 C9 H9A 125.00 . . no
C8 C9 H9A 125.00 . . no
C10 C9 H9A 125.00 . . no
Zr2 C10 H10A 126.00 . . no
C6 C10 H10A 126.00 . . no
C9 C10 H10A 126.00 . . no
O11 C11 H11A 109.00 . . no
O11 C11 H11B 109.00 . . no
C12 C11 H11A 109.00 . . no
C12 C11 H11B 109.00 . . no
H11A C11 H11B 108.00 . . no
O10 C12 H12A 110.00 . . no
O10 C12 H12B 110.00 . . no
C11 C12 H12A 110.00 . . no
C11 C12 H12B 110.00 . . no
H12A C12 H12B 108.00 . . no
O10 C13 H13A 110.00 . . no
O10 C13 H13B 110.00 . . no
O10 C13 H13C 109.00 . . no
H13A C13 H13B 109.00 . . no
H13A C13 H13C 109.00 . . no
H13B C13 H13C 110.00 . . no
O21 C21 H21A 109.00 . . no
O21 C21 H21B 109.00 . . no
C22 C21 H21A 109.00 . . no
C22 C21 H21B 109.00 . . no
H21A C21 H21B 108.00 . . no
O20 C22 H22A 110.00 . . no
O20 C22 H22B 110.00 . . no
C21 C22 H22A 110.00 . . no
C21 C22 H22B 110.00 . . no
H22A C22 H22B 109.00 . . no
O20 C23 H23A 109.00 . . no
O20 C23 H23B 109.00 . . no
O20 C23 H23C 109.00 . . no
H23A C23 H23B 110.00 . . no
H23A C23 H23C 109.00 . . no
H23B C23 H23C 110.00 . . no
O31 C31 H31A 103.00 . . no
C32 C31 H31A 103.00 . . no
O30 C32 H32A 110.00 . . no
O30 C32 H32B 110.00 . . no
C31 C32 H32A 110.00 . . no
C31 C32 H32B 110.00 . . no
H32A C32 H32B 108.00 . . no
O30 C33 H33A 109.00 . . no
O30 C33 H33B 110.00 . . no
O30 C33 H33C 109.00 . . no
H33A C33 H33B 109.00 . . no
H33A C33 H33C 109.00 . . no
H33B C33 H33C 110.00 . . no
O41 C41 H41A 110.00 . . no
O41 C41 H41B 109.00 . . no
C42 C41 H41A 109.00 . . no
C42 C41 H41B 109.00 . . no
H41A C41 H41B 108.00 . . no
O40 C42 H42A 110.00 . . no
O40 C42 H42B 110.00 . . no
C41 C42 H42A 110.00 . . no
C41 C42 H42B 110.00 . . no
H42A C42 H42B 108.00 . . no
O40 C43 H43A 109.00 . . no
O40 C43 H43B 109.00 . . no
O40 C43 H43C 109.00 . . no
H43A C43 H43B 109.00 . . no
H43A C43 H43C 110.00 . . no
H43B C43 H43C 109.00 . . no
O51 C51 H51A 110.00 . . no
O51 C51 H51B 110.00 . . no
C52 C51 H51A 110.00 . . no
C52 C51 H51B 110.00 . . no
H51A C51 H51B 108.00 . . no
O50 C52 H52A 110.00 . . no
O50 C52 H52B 110.00 . . no
C51 C52 H52A 110.00 . . no
C51 C52 H52B 110.00 . . no
H52A C52 H52B 108.00 . . no
O50 C53 H53A 109.00 . . no
O50 C53 H53B 109.00 . . no
O50 C53 H53C 110.00 . . no
H53A C53 H53B 109.00 . . no
H53A C53 H53C 110.00 . . no
H53B C53 H53C 109.00 . . no
O61 C61 H61A 109.00 . . no
O61 C61 H61B 109.00 . . no
C62 C61 H61A 109.00 . . no
C62 C61 H61B 109.00 . . no
H61A C61 H61B 108.00 . . no
O60 C62 H62A 110.00 . . no
O60 C62 H62B 110.00 . . no
C61 C62 H62A 110.00 . . no
C61 C62 H62B 111.00 . . no
H62A C62 H62B 109.00 . . no
O60 C63 H63A 109.00 . . no
O60 C63 H63B 109.00 . . no
O60 C63 H63C 110.00 . . no
H63A C63 H63B 109.00 . . no
H63A C63 H63C 109.00 . . no
H63B C63 H63C 110.00 . . no
O71 C71 H71A 110.00 . . no
O71 C71 H71B 110.00 . . no
C72 C71 H71A 110.00 . . no
C72 C71 H71B 110.00 . . no
H71A C71 H71B 108.00 . . no
H71C C71A H71D 107.00 . . no
C72A C71A H71D 108.00 . . no
O71 C71A H71C 108.00 . . no
O71 C71A H71D 108.00 . . no
C72A C71A H71C 108.00 . . no
C71 C72 H72A 110.00 . . no
C71 C72 H72B 110.00 . . no
H72A C72 H72B 109.00 . . no
O70 C72 H72B 110.00 . . no
O70 C72 H72A 110.00 . . no
O70 C72A H72C 112.00 . . no
O70 C72A H72D 112.00 . . no
H72C C72A H72D 110.00 . . no
C71A C72A H72D 112.00 . . no
C71A C72A H72C 112.00 . . no
O70 C73 H73C 109.00 . . no
H73A C73 H73B 109.00 . . no
H73B C73 H73C 110.00 . . no
O70 C73 H73A 109.00 . . no
H73A C73 H73C 109.00 . . no
O70 C73 H73B 109.00 . . no
H73E C73A H73F 110.00 . . no
O70 C73A H73D 109.00 . . no
O70 C73A H73E 109.00 . . no
O70 C73A H73F 109.00 . . no
H73D C73A H73E 110.00 . . no
H73D C73A H73F 109.00 . . no
O81 C81 H81B 109.00 . . no
C82 C81 H81A 109.00 . . no
C82 C81 H81B 109.00 . . no
H81A C81 H81B 108.00 . . no
O81 C81 H81A 109.00 . . no
O80 C82 H82A 110.00 . . no
C81 C82 H82A 110.00 . . no
C81 C82 H82B 110.00 . . no
O80 C82 H82B 110.00 . . no
H82A C82 H82B 109.00 . . no
O80 C83 H83B 110.00 . . no
O80 C83 H83C 110.00 . . no
O80 C83 H83A 109.00 . . no
H83A C83 H83C 109.00 . . no
H83B C83 H83C 109.00 . . no
H83A C83 H83B 109.00 . . no
Cl7 C84 Cl8 111.7(4) . . yes
Cl7 C84 H84A 109.00 . . no
Cl7 C84 H84B 109.00 . . no
Cl8 C84 H84A 109.00 . . no
Cl8 C84 H84B 109.00 . . no
H84A C84 H84B 108.00 . . no
Cl8A C84A H84C 112.00 . . no
Cl8A C84A H84D 112.00 . . no
H84C C84A H84D 109.00 . . no
Cl9 C85 Cl9 112.1(7) . 2_656 yes
Cl9 C85 H85 112(4) . . no
Cl9 C85 H85 98(4) . 2_656 no
Cl9 C85 H85 98(4) 2_656 . no
H85 C85 H85 126(5) . 2_656 no
Cl9 C85 H85 112(4) 2_656 2_656 no
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
Ca1 Cl1 2.829(2) . yes
Ca1 Cl2 2.804(2) . yes
Ca1 Cl3 2.706(2) . yes
Ca1 O11 2.333(4) . yes
Ca1 O21 2.609(4) . yes
Ca1 O50 2.526(5) . yes
Ca1 O51 2.332(4) . yes
Ca2 Cl1 2.809(2) . yes
Ca2 Cl4 2.832(2) . yes
Ca2 O10 2.463(4) . yes
Ca2 O11 2.439(4) . yes
Ca2 O20 2.407(4) . yes
Ca2 O21 2.563(4) . yes
Ca2 O60 2.523(4) . yes
Ca2 O61 2.391(4) . yes
Ca3 Cl1 2.774(2) . yes
Ca3 Cl4 2.822(2) . yes
Ca3 O30 2.420(5) . yes
Ca3 O31 2.467(4) . yes
Ca3 O40 2.445(4) . yes
Ca3 O41 2.568(4) . yes
Ca3 O70 2.555(5) . yes
Ca3 O71 2.374(4) . yes
Ca4 Cl1 2.845(2) . yes
Ca4 Cl2 2.801(2) . yes
Ca4 Cl3 2.785(2) . yes
Ca4 O31 2.349(4) . yes
Ca4 O41 2.514(4) . yes
Ca4 O80 2.474(4) . yes
Ca4 O81 2.342(4) . yes
Zr1 Cl5 2.558(2) . yes
Zr1 O11 2.274(4) . yes
Zr1 O21 2.093(4) . yes
Zr1 O51 2.093(4) . yes
Zr1 O61 2.065(4) . yes
Zr1 C1 2.602(7) . yes
Zr1 C2 2.589(7) . yes
Zr1 C3 2.538(7) . yes
Zr1 C4 2.564(7) . yes
Zr1 C5 2.597(7) . yes
Zr2 Cl6 2.543(2) . yes
Zr2 O31 2.248(4) . yes
Zr2 O41 2.128(4) . yes
Zr2 O71 2.087(4) . yes
Zr2 O81 2.096(4) . yes
Zr2 C6 2.572(7) . yes
Zr2 C7 2.574(8) . yes
Zr2 C8 2.555(7) . yes
Zr2 C9 2.566(7) . yes
Zr2 C10 2.581(7) . yes
Cl7 C84 1.763(7) . yes
Cl8 C84 1.743(7) . yes
Cl8A C84A 1.743(7) . yes
Cl9 C85 1.773(7) . yes
O10 C13 1.433(7) . yes
O10 C12 1.437(8) . yes
O11 C11 1.433(6) . yes
O20 C23 1.410(8) . yes
O20 C22 1.446(7) . yes
O21 C21 1.419(6) . yes
O30 C32 1.434(8) . yes
O30 C33 1.397(11) . yes
O31 C31 1.438(6) . yes
O40 C43 1.433(10) . yes
O40 C42 1.429(7) . yes
O41 C41 1.436(7) . yes
O50 C53 1.424(8) . yes
O50 C52 1.449(8) . yes
O51 C51 1.432(8) . yes
O60 C62 1.433(7) . yes
O60 C63 1.421(8) . yes
O61 C61 1.400(8) . yes
O70 C72A 1.44(2) . yes
O70 C73 1.448(17) . yes
O70 C73A 1.51(3) . yes
O70 C72 1.489(12) . yes
O71 C71A 1.46(4) . yes
O71 C71 1.38(2) . yes
O80 C83 1.417(8) . yes
O80 C82 1.436(7) . yes
O81 C81 1.406(7) . yes
C1 C2 1.401(9) . no
C1 C5 1.396(10) . no
C2 C3 1.395(10) . no
C3 C4 1.414(9) . no
C4 C5 1.409(10) . no
C6 C10 1.395(10) . no
C6 C7 1.388(14) . no
C7 C8 1.406(9) . no
C8 C9 1.374(10) . no
C9 C10 1.404(10) . no
C11 C12 1.480(9) . no
C21 C22 1.517(9) . no
C31 C32 1.489(12) . no
C41 C42 1.489(9) . no
C51 C52 1.485(9) . no
C61 C62 1.504(9) . no
C71 C72 1.53(2) . no
C71A C72A 1.39(4) . no
C81 C82 1.480(9) . no
C1 H1A 1.0000 . no
C2 H2A 1.0000 . no
C3 H3A 1.0000 . no
C4 H4A 1.0000 . no
C5 H5A 1.0000 . no
C6 H6A 1.0000 . no
C7 H7A 1.0000 . no
C8 H8A 1.0000 . no
C9 H9A 1.0000 . no
C10 H10A 1.0000 . no
C11 H11A 0.9900 . no
C11 H11B 0.9900 . no
C12 H12A 0.9900 . no
C12 H12B 0.9900 . no
C13 H13B 0.9800 . no
C13 H13A 0.9800 . no
C13 H13C 0.9800 . no
C21 H21B 0.9900 . no
C21 H21A 0.9900 . no
C22 H22B 0.9900 . no
C22 H22A 0.9900 . no
C23 H23B 0.9800 . no
C23 H23A 0.9800 . no
C23 H23C 0.9800 . no
C31 H31A 1.0000 . no
C32 H32A 0.9900 . no
C32 H32B 0.9900 . no
C33 H33C 0.9800 . no
C33 H33A 0.9800 . no
C33 H33B 0.9800 . no
C41 H41B 0.9900 . no
C41 H41A 0.9900 . no
C42 H42A 0.9900 . no
C42 H42B 0.9900 . no
C43 H43C 0.9800 . no
C43 H43B 0.9800 . no
C43 H43A 0.9800 . no
C51 H51A 0.9900 . no
C51 H51B 0.9900 . no
C52 H52B 0.9900 . no
C52 H52A 0.9900 . no
C53 H53C 0.9800 . no
C53 H53A 0.9800 . no
C53 H53B 0.9800 . no
C61 H61A 0.9900 . no
C61 H61B 0.9900 . no
C62 H62A 0.9900 . no
C62 H62B 0.9900 . no
C63 H63B 0.9800 . no
C63 H63C 0.9800 . no
C63 H63A 0.9800 . no
C71 H71B 0.9900 . no
C71 H71A 0.9900 . no
C71A H71C 0.9900 . no
C71A H71D 0.9900 . no
C72 H72A 0.9900 . no
C72 H72B 0.9900 . no
C72A H72D 0.9900 . no
C72A H72C 0.9900 . no
C73 H73B 0.9800 . no
C73 H73A 0.9800 . no
C73 H73C 0.9800 . no
C73A H73D 0.9800 . no
C73A H73F 0.9800 . no
C73A H73E 0.9800 . no
C81 H81B 0.9900 . no
C81 H81A 0.9900 . no
C82 H82B 0.9900 . no
C82 H82A 0.9900 . no
C83 H83A 0.9800 . no
C83 H83B 0.9800 . no
C83 H83C 0.9800 . no
C84 H84A 0.9900 . no
C84 H84B 0.9900 . no
C84A H84C 0.9900 . no
C84A H84D 0.9900 . no
C85 H85 1.03(7) . no
C85 H85 1.03(7) 2_656 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl5 Zr1 O11 Ca1 122.17(12) . . . . no
Cl5 Zr1 O11 Ca2 -131.00(11) . . . . no
Cl5 Zr1 O11 C11 -13.1(4) . . . . no
O21 Zr1 O11 Ca1 -54.68(15) . . . . no
O21 Zr1 O11 Ca2 52.15(14) . . . . no
O21 Zr1 O11 C11 170.1(5) . . . . no
O51 Zr1 O11 Ca1 31.87(14) . . . . no
O51 Zr1 O11 Ca2 138.71(15) . . . . no
O51 Zr1 O11 C11 -103.4(4) . . . . no
O61 Zr1 O11 Ca1 -145.36(17) . . . . no
O61 Zr1 O11 Ca2 -38.53(14) . . . . no
O61 Zr1 O11 C11 79.4(4) . . . . no
C1 Zr1 O11 Ca1 -54.0(4) . . . . no
C1 Zr1 O11 Ca2 52.9(4) . . . . no
C1 Zr1 O11 C11 170.8(5) . . . . no
C2 Zr1 O11 Ca1 -121.6(4) . . . . no
C2 Zr1 O11 Ca2 -14.7(4) . . . . no
C2 Zr1 O11 C11 103.2(5) . . . . no
C3 Zr1 O11 Ca1 163.6(4) . . . . no
C3 Zr1 O11 Ca2 -89.6(4) . . . . no
C3 Zr1 O11 C11 28.3(7) . . . . no
C4 Zr1 O11 Ca1 83.9(4) . . . . no
C4 Zr1 O11 Ca2 -169.3(4) . . . . no
C4 Zr1 O11 C11 -51.4(6) . . . . no
C5 Zr1 O11 Ca1 12.1(4) . . . . no
C5 Zr1 O11 Ca2 118.9(4) . . . . no
C5 Zr1 O11 C11 -123.2(5) . . . . no
Cl5 Zr1 O21 Ca1 40.1(3) . . . . no
Cl5 Zr1 O21 Ca2 -55.4(3) . . . . no
Cl5 Zr1 O21 C21 179.4(5) . . . . no
O11 Zr1 O21 Ca1 46.71(13) . . . . no
O11 Zr1 O21 Ca2 -48.78(13) . . . . no
O11 Zr1 O21 C21 -174.0(6) . . . . no
O51 Zr1 O21 Ca1 -32.70(13) . . . . no
O51 Zr1 O21 Ca2 -128.19(15) . . . . no
O51 Zr1 O21 C21 106.6(6) . . . . no
O61 Zr1 O21 Ca1 122.35(14) . . . . no
O61 Zr1 O21 Ca2 26.87(14) . . . . no
O61 Zr1 O21 C21 -98.4(6) . . . . no
C1 Zr1 O21 Ca1 -132.94(19) . . . . no
C1 Zr1 O21 Ca2 131.58(19) . . . . no
C1 Zr1 O21 C21 6.3(6) . . . . no
C2 Zr1 O21 Ca1 -159.22(17) . . . . no
C2 Zr1 O21 Ca2 105.29(18) . . . . no
C2 Zr1 O21 C21 -20.0(6) . . . . no
C3 Zr1 O21 Ca1 -153.0(2) . . . . no
C3 Zr1 O21 Ca2 111.5(2) . . . . no
C3 Zr1 O21 C21 -13.8(7) . . . . no
C4 Zr1 O21 Ca1 -111.0(2) . . . . no
C4 Zr1 O21 Ca2 153.5(2) . . . . no
C4 Zr1 O21 C21 28.2(7) . . . . no
C5 Zr1 O21 Ca1 -106.52(18) . . . . no
C5 Zr1 O21 Ca2 158.00(17) . . . . no
C5 Zr1 O21 C21 32.8(6) . . . . no
Cl5 Zr1 O51 Ca1 -115.39(12) . . . . no
Cl5 Zr1 O51 C51 34.6(5) . . . . no
O11 Zr1 O51 Ca1 -32.25(13) . . . . no
O11 Zr1 O51 C51 117.7(5) . . . . no
O21 Zr1 O51 Ca1 37.74(14) . . . . no
O21 Zr1 O51 C51 -172.3(5) . . . . no
O61 Zr1 O51 Ca1 -26.5(4) . . . . no
O61 Zr1 O51 C51 123.4(5) . . . . no
C1 Zr1 O51 Ca1 117.51(18) . . . . no
C1 Zr1 O51 C51 -92.5(5) . . . . no
C2 Zr1 O51 Ca1 132.5(2) . . . . no
C2 Zr1 O51 C51 -77.6(5) . . . . no
C3 Zr1 O51 Ca1 168.62(19) . . . . no
C3 Zr1 O51 C51 -41.4(5) . . . . no
C4 Zr1 O51 Ca1 168.24(19) . . . . no
C4 Zr1 O51 C51 -41.8(5) . . . . no
C5 Zr1 O51 Ca1 138.0(2) . . . . no
C5 Zr1 O51 C51 -72.1(5) . . . . no
Cl5 Zr1 O61 Ca2 122.70(12) . . . . no
Cl5 Zr1 O61 C61 -62.2(6) . . . . no
O11 Zr1 O61 Ca2 40.06(13) . . . . no
O11 Zr1 O61 C61 -144.8(6) . . . . no
O21 Zr1 O61 Ca2 -29.35(14) . . . . no
O21 Zr1 O61 C61 145.8(6) . . . . no
O51 Zr1 O61 Ca2 34.3(4) . . . . no
O51 Zr1 O61 C61 -150.6(5) . . . . no
C1 Zr1 O61 Ca2 -109.04(19) . . . . no
C1 Zr1 O61 C61 66.1(6) . . . . no
C2 Zr1 O61 Ca2 -128.8(2) . . . . no
C2 Zr1 O61 C61 46.3(6) . . . . no
C3 Zr1 O61 Ca2 -159.05(19) . . . . no
C3 Zr1 O61 C61 16.1(6) . . . . no
C4 Zr1 O61 Ca2 -162.95(19) . . . . no
C4 Zr1 O61 C61 12.2(6) . . . . no
C5 Zr1 O61 Ca2 -125.6(2) . . . . no
C5 Zr1 O61 C61 49.5(6) . . . . no
Cl5 Zr1 C1 C2 61.5(4) . . . . no
Cl5 Zr1 C1 C5 -54.3(4) . . . . no
O11 Zr1 C1 C2 -123.2(4) . . . . no
O11 Zr1 C1 C5 120.9(4) . . . . no
O21 Zr1 C1 C2 -122.6(4) . . . . no
O21 Zr1 C1 C5 121.6(4) . . . . no
O51 Zr1 C1 C2 156.7(4) . . . . no
O51 Zr1 C1 C5 40.8(4) . . . . no
O61 Zr1 C1 C2 -39.7(4) . . . . no
O61 Zr1 C1 C5 -155.6(4) . . . . no
C2 Zr1 C1 C5 -115.9(6) . . . . no
C3 Zr1 C1 C2 37.7(4) . . . . no
C3 Zr1 C1 C5 -78.2(4) . . . . no
C4 Zr1 C1 C2 78.9(4) . . . . no
C4 Zr1 C1 C5 -37.0(4) . . . . no
C5 Zr1 C1 C2 115.9(6) . . . . no
Cl5 Zr1 C2 C1 -132.2(4) . . . . no
Cl5 Zr1 C2 C3 -18.7(4) . . . . no
O11 Zr1 C2 C1 117.5(4) . . . . no
O11 Zr1 C2 C3 -129.0(4) . . . . no
O21 Zr1 C2 C1 57.3(4) . . . . no
O21 Zr1 C2 C3 170.8(4) . . . . no
O51 Zr1 C2 C1 -29.4(5) . . . . no
O51 Zr1 C2 C3 84.1(4) . . . . no
O61 Zr1 C2 C1 140.8(4) . . . . no
O61 Zr1 C2 C3 -105.7(4) . . . . no
C1 Zr1 C2 C3 113.5(6) . . . . no
C3 Zr1 C2 C1 -113.5(6) . . . . no
C4 Zr1 C2 C1 -76.3(4) . . . . no
C4 Zr1 C2 C3 37.2(4) . . . . no
C5 Zr1 C2 C1 -36.1(4) . . . . no
C5 Zr1 C2 C3 77.4(4) . . . . no
Cl5 Zr1 C3 C2 161.9(4) . . . . no
Cl5 Zr1 C3 C4 -82.9(4) . . . . no
O11 Zr1 C3 C2 119.8(5) . . . . no
O11 Zr1 C3 C4 -125.0(5) . . . . no
O21 Zr1 C3 C2 -11.8(5) . . . . no
O21 Zr1 C3 C4 103.4(4) . . . . no
O51 Zr1 C3 C2 -115.9(4) . . . . no
O51 Zr1 C3 C4 -0.7(5) . . . . no
O61 Zr1 C3 C2 71.1(4) . . . . no
O61 Zr1 C3 C4 -173.7(4) . . . . no
C1 Zr1 C3 C2 -37.4(4) . . . . no
C1 Zr1 C3 C4 77.8(4) . . . . no
C2 Zr1 C3 C4 115.2(6) . . . . no
C4 Zr1 C3 C2 -115.2(6) . . . . no
C5 Zr1 C3 C2 -77.3(4) . . . . no
C5 Zr1 C3 C4 37.9(4) . . . . no
Cl5 Zr1 C4 C3 89.6(4) . . . . no
Cl5 Zr1 C4 C5 -157.9(4) . . . . no
O11 Zr1 C4 C3 128.9(4) . . . . no
O11 Zr1 C4 C5 -118.6(5) . . . . no
O21 Zr1 C4 C3 -104.0(4) . . . . no
O21 Zr1 C4 C5 8.6(5) . . . . no
O51 Zr1 C4 C3 179.4(4) . . . . no
O51 Zr1 C4 C5 -68.1(4) . . . . no
O61 Zr1 C4 C3 7.3(5) . . . . no
O61 Zr1 C4 C5 119.8(4) . . . . no
C1 Zr1 C4 C3 -76.2(4) . . . . no
C1 Zr1 C4 C5 36.4(4) . . . . no
C2 Zr1 C4 C3 -36.4(4) . . . . no
C2 Zr1 C4 C5 76.1(4) . . . . no
C3 Zr1 C4 C5 112.5(6) . . . . no
C5 Zr1 C4 C3 -112.5(6) . . . . no
Cl5 Zr1 C5 C1 137.5(4) . . . . no
Cl5 Zr1 C5 C4 22.4(4) . . . . no
O11 Zr1 C5 C1 -118.2(4) . . . . no
O11 Zr1 C5 C4 126.7(4) . . . . no
O21 Zr1 C5 C1 -58.2(4) . . . . no
O21 Zr1 C5 C4 -173.3(4) . . . . no
O51 Zr1 C5 C1 -138.1(4) . . . . no
O51 Zr1 C5 C4 106.8(4) . . . . no
O61 Zr1 C5 C1 32.3(5) . . . . no
O61 Zr1 C5 C4 -82.8(4) . . . . no
C1 Zr1 C5 C4 -115.1(6) . . . . no
C2 Zr1 C5 C1 36.3(4) . . . . no
C2 Zr1 C5 C4 -78.8(4) . . . . no
C3 Zr1 C5 C1 76.6(4) . . . . no
C3 Zr1 C5 C4 -38.5(4) . . . . no
C4 Zr1 C5 C1 115.1(6) . . . . no
Cl6 Zr2 O31 Ca3 132.80(12) . . . . no
Cl6 Zr2 O31 Ca4 -122.51(12) . . . . no
Cl6 Zr2 O31 C31 5.7(5) . . . . no
O41 Zr2 O31 Ca3 -53.05(15) . . . . no
O41 Zr2 O31 Ca4 51.64(15) . . . . no
O41 Zr2 O31 C31 179.8(5) . . . . no
O71 Zr2 O31 Ca3 36.53(14) . . . . no
O71 Zr2 O31 Ca4 141.21(16) . . . . no
O71 Zr2 O31 C31 -90.6(5) . . . . no
O81 Zr2 O31 Ca3 -136.95(16) . . . . no
O81 Zr2 O31 Ca4 -32.27(14) . . . . no
O81 Zr2 O31 C31 95.9(5) . . . . no
C6 Zr2 O31 Ca3 -59.3(5) . . . . no
C6 Zr2 O31 Ca4 45.4(5) . . . . no
C6 Zr2 O31 C31 173.6(6) . . . . no
C7 Zr2 O31 Ca3 6.8(5) . . . . no
C7 Zr2 O31 Ca4 111.5(4) . . . . no
C7 Zr2 O31 C31 -120.3(6) . . . . no
C8 Zr2 O31 Ca3 78.3(4) . . . . no
C8 Zr2 O31 Ca4 -177.1(4) . . . . no
C8 Zr2 O31 C31 -48.9(7) . . . . no
C9 Zr2 O31 Ca3 155.4(4) . . . . no
C9 Zr2 O31 Ca4 -99.9(4) . . . . no
C9 Zr2 O31 C31 28.3(8) . . . . no
C10 Zr2 O31 Ca3 -128.0(4) . . . . no
C10 Zr2 O31 Ca4 -23.4(4) . . . . no
C10 Zr2 O31 C31 104.8(6) . . . . no
Cl6 Zr2 O41 Ca3 61.8(3) . . . . no
Cl6 Zr2 O41 Ca4 -35.4(3) . . . . no
Cl6 Zr2 O41 C41 -172.3(4) . . . . no
O31 Zr2 O41 Ca3 50.16(14) . . . . no
O31 Zr2 O41 Ca4 -47.01(14) . . . . no
O31 Zr2 O41 C41 176.1(6) . . . . no
O71 Zr2 O41 Ca3 -27.23(14) . . . . no
O71 Zr2 O41 Ca4 -124.39(14) . . . . no
O71 Zr2 O41 C41 98.7(5) . . . . no
O81 Zr2 O41 Ca3 130.90(15) . . . . no
O81 Zr2 O41 Ca4 33.74(13) . . . . no
O81 Zr2 O41 C41 -103.2(6) . . . . no
C6 Zr2 O41 Ca3 -133.0(2) . . . . no
C6 Zr2 O41 Ca4 129.9(2) . . . . no
C6 Zr2 O41 C41 -7.0(6) . . . . no
C7 Zr2 O41 Ca3 -104.5(2) . . . . no
C7 Zr2 O41 Ca4 158.3(2) . . . . no
C7 Zr2 O41 C41 21.4(6) . . . . no
C8 Zr2 O41 Ca3 -105.2(2) . . . . no
C8 Zr2 O41 Ca4 157.6(2) . . . . no
C8 Zr2 O41 C41 20.7(6) . . . . no
C9 Zr2 O41 Ca3 -145.5(2) . . . . no
C9 Zr2 O41 Ca4 117.3(2) . . . . no
C9 Zr2 O41 C41 -19.6(6) . . . . no
C10 Zr2 O41 Ca3 -156.98(18) . . . . no
C10 Zr2 O41 Ca4 105.85(18) . . . . no
C10 Zr2 O41 C41 -31.1(6) . . . . no
Cl6 Zr2 O71 Ca3 -119.68(12) . . . . no
Cl6 Zr2 O71 C71 82.1(9) . . . . no
O31 Zr2 O71 Ca3 -38.82(14) . . . . no
O31 Zr2 O71 C71 162.9(9) . . . . no
O41 Zr2 O71 Ca3 30.10(14) . . . . no
O41 Zr2 O71 C71 -128.2(9) . . . . no
O81 Zr2 O71 Ca3 -24.5(4) . . . . no
O81 Zr2 O71 C71 177.2(9) . . . . no
C6 Zr2 O71 Ca3 110.5(2) . . . . no
C6 Zr2 O71 C71 -47.8(10) . . . . no
C7 Zr2 O71 Ca3 126.7(2) . . . . no
C7 Zr2 O71 C71 -31.6(9) . . . . no
C8 Zr2 O71 Ca3 158.4(2) . . . . no
C8 Zr2 O71 C71 0.1(9) . . . . no
C9 Zr2 O71 Ca3 164.83(19) . . . . no
C9 Zr2 O71 C71 6.6(10) . . . . no
C10 Zr2 O71 Ca3 132.0(2) . . . . no
C10 Zr2 O71 C71 -26.3(10) . . . . no
Cl6 Zr2 O81 Ca4 114.97(12) . . . . no
Cl6 Zr2 O81 C81 -28.3(4) . . . . no
O31 Zr2 O81 Ca4 32.69(14) . . . . no
O31 Zr2 O81 C81 -110.6(4) . . . . no
O41 Zr2 O81 Ca4 -37.04(14) . . . . no
O41 Zr2 O81 C81 179.7(4) . . . . no
O71 Zr2 O81 Ca4 18.5(4) . . . . no
O71 Zr2 O81 C81 -124.8(4) . . . . no
C6 Zr2 O81 Ca4 -118.21(18) . . . . no
C6 Zr2 O81 C81 98.5(4) . . . . no
C7 Zr2 O81 Ca4 -126.5(2) . . . . no
C7 Zr2 O81 C81 90.2(5) . . . . no
C8 Zr2 O81 Ca4 -164.99(19) . . . . no
C8 Zr2 O81 C81 51.7(5) . . . . no
C9 Zr2 O81 Ca4 -170.04(19) . . . . no
C9 Zr2 O81 C81 46.7(4) . . . . no
C10 Zr2 O81 Ca4 -143.1(2) . . . . no
C10 Zr2 O81 C81 73.6(4) . . . . no
Cl6 Zr2 C6 C7 -75.2(4) . . . . no
Cl6 Zr2 C6 C10 40.5(6) . . . . no
O31 Zr2 C6 C7 119.8(5) . . . . no
O31 Zr2 C6 C10 -124.5(4) . . . . no
O41 Zr2 C6 C7 114.0(4) . . . . no
O41 Zr2 C6 C10 -130.4(5) . . . . no
O71 Zr2 C6 C7 31.7(4) . . . . no
O71 Zr2 C6 C10 147.4(4) . . . . no
O81 Zr2 C6 C7 -166.9(4) . . . . no
O81 Zr2 C6 C10 -51.2(5) . . . . no
C7 Zr2 C6 C10 115.7(6) . . . . no
C8 Zr2 C6 C7 -37.9(4) . . . . no
C8 Zr2 C6 C10 77.8(4) . . . . no
C9 Zr2 C6 C7 -77.8(4) . . . . no
C9 Zr2 C6 C10 37.9(4) . . . . no
C10 Zr2 C6 C7 -115.7(6) . . . . no
Cl6 Zr2 C7 C6 122.1(4) . . . . no
Cl6 Zr2 C7 C8 8.6(5) . . . . no
O31 Zr2 C7 C6 -119.2(5) . . . . no
O31 Zr2 C7 C8 127.3(4) . . . . no
O41 Zr2 C7 C6 -65.4(4) . . . . no
O41 Zr2 C7 C8 -178.9(4) . . . . no
O71 Zr2 C7 C6 -148.7(4) . . . . no
O71 Zr2 C7 C8 97.8(5) . . . . no
O81 Zr2 C7 C6 16.0(5) . . . . no
O81 Zr2 C7 C8 -97.5(5) . . . . no
C6 Zr2 C7 C8 -113.5(6) . . . . no
C8 Zr2 C7 C6 113.5(6) . . . . no
C9 Zr2 C7 C6 76.8(4) . . . . no
C9 Zr2 C7 C8 -36.7(4) . . . . no
C10 Zr2 C7 C6 36.4(4) . . . . no
C10 Zr2 C7 C8 -77.1(4) . . . . no
Cl6 Zr2 C8 C7 -172.1(5) . . . . no
Cl6 Zr2 C8 C9 73.6(4) . . . . no
O31 Zr2 C8 C7 -117.6(5) . . . . no
O31 Zr2 C8 C9 128.0(4) . . . . no
O41 Zr2 C8 C7 1.4(5) . . . . no
O41 Zr2 C8 C9 -113.0(4) . . . . no
O71 Zr2 C8 C7 -77.0(5) . . . . no
O71 Zr2 C8 C9 168.6(4) . . . . no
O81 Zr2 C8 C7 104.6(5) . . . . no
O81 Zr2 C8 C9 -9.8(5) . . . . no
C6 Zr2 C8 C7 37.2(5) . . . . no
C6 Zr2 C8 C9 -77.1(5) . . . . no
C7 Zr2 C8 C9 -114.4(6) . . . . no
C9 Zr2 C8 C7 114.4(6) . . . . no
C10 Zr2 C8 C7 77.4(5) . . . . no
C10 Zr2 C8 C9 -37.0(4) . . . . no
Cl6 Zr2 C9 C8 -100.3(4) . . . . no
Cl6 Zr2 C9 C10 144.6(4) . . . . no
O31 Zr2 C9 C8 -123.5(5) . . . . no
O31 Zr2 C9 C10 121.4(5) . . . . no
O41 Zr2 C9 C8 93.5(4) . . . . no
O41 Zr2 C9 C10 -21.7(5) . . . . no
O71 Zr2 C9 C8 -12.4(5) . . . . no
O71 Zr2 C9 C10 -127.6(4) . . . . no
O81 Zr2 C9 C8 171.8(4) . . . . no
O81 Zr2 C9 C10 56.6(4) . . . . no
C6 Zr2 C9 C8 77.6(5) . . . . no
C6 Zr2 C9 C10 -37.6(4) . . . . no
C7 Zr2 C9 C8 37.5(4) . . . . no
C7 Zr2 C9 C10 -77.7(5) . . . . no
C8 Zr2 C9 C10 -115.2(6) . . . . no
C10 Zr2 C9 C8 115.2(6) . . . . no
Cl6 Zr2 C10 C6 -148.0(4) . . . . no
Cl6 Zr2 C10 C9 -34.8(4) . . . . no
O31 Zr2 C10 C6 117.5(5) . . . . no
O31 Zr2 C10 C9 -129.3(4) . . . . no
O41 Zr2 C10 C6 50.7(5) . . . . no
O41 Zr2 C10 C9 163.9(4) . . . . no
O71 Zr2 C10 C6 -42.8(5) . . . . no
O71 Zr2 C10 C9 70.4(4) . . . . no
O81 Zr2 C10 C6 126.5(5) . . . . no
O81 Zr2 C10 C9 -120.3(4) . . . . no
C6 Zr2 C10 C9 113.2(6) . . . . no
C7 Zr2 C10 C6 -36.3(5) . . . . no
C7 Zr2 C10 C9 76.9(4) . . . . no
C8 Zr2 C10 C6 -76.9(5) . . . . no
C8 Zr2 C10 C9 36.3(4) . . . . no
C9 Zr2 C10 C6 -113.2(6) . . . . no
Cl2 Ca1 Cl1 Ca2 -135.26(7) . . . . no
Cl2 Ca1 Cl1 Ca4 47.53(6) . . . . no
Cl3 Ca1 Cl1 Ca2 137.61(7) . . . . no
Cl3 Ca1 Cl1 Ca4 -39.60(6) . . . . no
O11 Ca1 Cl1 Ca2 -21.26(10) . . . . no
O11 Ca1 Cl1 Ca4 161.53(11) . . . . no
O21 Ca1 Cl1 Ca2 40.12(10) . . . . no
O21 Ca1 Cl1 Ca4 -137.09(10) . . . . no
O50 Ca1 Cl1 Ca2 -141.4(3) . . . . no
O50 Ca1 Cl1 Ca4 41.4(3) . . . . no
O51 Ca1 Cl1 Ca2 26.24(17) . . . . no
O51 Ca1 Cl1 Ca4 -150.97(16) . . . . no
Cl1 Ca1 Cl2 Ca4 -48.37(6) . . . . no
Cl3 Ca1 Cl2 Ca4 33.81(7) . . . . no
O11 Ca1 Cl2 Ca4 -120.96(12) . . . . no
O21 Ca1 Cl2 Ca4 -56.05(17) . . . . no
O50 Ca1 Cl2 Ca4 128.92(13) . . . . no
O51 Ca1 Cl2 Ca4 153.2(2) . . . . no
Cl1 Ca1 Cl3 Ca4 40.36(6) . . . . no
Cl2 Ca1 Cl3 Ca4 -33.91(7) . . . . no
O11 Ca1 Cl3 Ca4 88.5(2) . . . . no
O21 Ca1 Cl3 Ca4 111.08(11) . . . . no
O50 Ca1 Cl3 Ca4 -114.12(12) . . . . no
O51 Ca1 Cl3 Ca4 178.61(13) . . . . no
Cl1 Ca1 O11 Zr1 119.62(12) . . . . no
Cl1 Ca1 O11 Ca2 25.75(12) . . . . no
Cl1 Ca1 O11 C11 -101.7(4) . . . . no
Cl2 Ca1 O11 Zr1 -171.88(10) . . . . no
Cl2 Ca1 O11 Ca2 94.24(13) . . . . no
Cl2 Ca1 O11 C11 -33.2(4) . . . . no
Cl3 Ca1 O11 Zr1 71.2(3) . . . . no
Cl3 Ca1 O11 Ca2 -22.7(3) . . . . no
Cl3 Ca1 O11 C11 -150.2(3) . . . . no
O21 Ca1 O11 Zr1 44.96(13) . . . . no
O21 Ca1 O11 Ca2 -48.92(14) . . . . no
O21 Ca1 O11 C11 -176.4(4) . . . . no
O50 Ca1 O11 Zr1 -84.31(17) . . . . no
O50 Ca1 O11 Ca2 -178.19(15) . . . . no
O50 Ca1 O11 C11 54.3(4) . . . . no
O51 Ca1 O11 Zr1 -29.14(13) . . . . no
O51 Ca1 O11 Ca2 -123.02(17) . . . . no
O51 Ca1 O11 C11 109.5(4) . . . . no
Cl1 Ca1 O21 Zr1 -138.68(14) . . . . no
Cl1 Ca1 O21 Ca2 -45.02(9) . . . . no
Cl1 Ca1 O21 C21 69.2(4) . . . . no
Cl2 Ca1 O21 Zr1 -130.92(14) . . . . no
Cl2 Ca1 O21 Ca2 -37.3(2) . . . . no
Cl2 Ca1 O21 C21 77.0(4) . . . . no
Cl3 Ca1 O21 Zr1 142.20(12) . . . . no
Cl3 Ca1 O21 Ca2 -124.13(11) . . . . no
Cl3 Ca1 O21 C21 -9.9(4) . . . . no
O11 Ca1 O21 Zr1 -49.99(14) . . . . no
O11 Ca1 O21 Ca2 43.68(14) . . . . no
O11 Ca1 O21 C21 157.9(4) . . . . no
O50 Ca1 O21 Zr1 42.3(2) . . . . no
O50 Ca1 O21 Ca2 135.92(19) . . . . no
O50 Ca1 O21 C21 -109.9(4) . . . . no
O51 Ca1 O21 Zr1 31.33(14) . . . . no
O51 Ca1 O21 Ca2 125.00(15) . . . . no
O51 Ca1 O21 C21 -120.8(4) . . . . no
Cl1 Ca1 O50 C52 -163.1(3) . . . . no
Cl1 Ca1 O50 C53 -23.2(7) . . . . no
Cl2 Ca1 O50 C52 -169.1(4) . . . . no
Cl2 Ca1 O50 C53 -29.2(5) . . . . no
Cl3 Ca1 O50 C52 -85.2(4) . . . . no
Cl3 Ca1 O50 C53 54.8(5) . . . . no
O11 Ca1 O50 C52 83.5(4) . . . . no
O11 Ca1 O50 C53 -136.6(5) . . . . no
O21 Ca1 O50 C52 14.8(5) . . . . no
O21 Ca1 O50 C53 154.8(5) . . . . no
O51 Ca1 O50 C52 25.8(4) . . . . no
O51 Ca1 O50 C53 165.7(5) . . . . no
Cl1 Ca1 O51 Zr1 -17.5(2) . . . . no
Cl1 Ca1 O51 C51 -171.9(4) . . . . no
Cl2 Ca1 O51 Zr1 130.61(16) . . . . no
Cl2 Ca1 O51 C51 -23.8(5) . . . . no
Cl3 Ca1 O51 Zr1 -117.61(12) . . . . no
Cl3 Ca1 O51 C51 88.0(4) . . . . no
O11 Ca1 O51 Zr1 32.31(14) . . . . no
O11 Ca1 O51 C51 -122.1(4) . . . . no
O21 Ca1 O51 Zr1 -31.78(13) . . . . no
O21 Ca1 O51 C51 173.8(4) . . . . no
O50 Ca1 O51 Zr1 156.71(19) . . . . no
O50 Ca1 O51 C51 2.3(4) . . . . no
Cl4 Ca2 Cl1 Ca1 174.84(7) . . . . no
Cl4 Ca2 Cl1 Ca3 -5.96(7) . . . . no
O10 Ca2 Cl1 Ca1 90.48(12) . . . . no
O10 Ca2 Cl1 Ca3 -90.32(12) . . . . no
O11 Ca2 Cl1 Ca1 20.38(10) . . . . no
O11 Ca2 Cl1 Ca3 -160.42(11) . . . . no
O20 Ca2 Cl1 Ca1 -107.29(12) . . . . no
O20 Ca2 Cl1 Ca3 71.91(12) . . . . no
O21 Ca2 Cl1 Ca1 -40.73(10) . . . . no
O21 Ca2 Cl1 Ca3 138.47(11) . . . . no
O60 Ca2 Cl1 Ca1 168.8(2) . . . . no
O60 Ca2 Cl1 Ca3 -12.0(3) . . . . no
O61 Ca2 Cl1 Ca1 -13.79(16) . . . . no
O61 Ca2 Cl1 Ca3 165.41(15) . . . . no
Cl1 Ca2 Cl4 Ca3 5.81(7) . . . . no
O10 Ca2 Cl4 Ca3 96.35(12) . . . . no
O11 Ca2 Cl4 Ca3 50.16(18) . . . . no
O20 Ca2 Cl4 Ca3 -89.28(12) . . . . no
O21 Ca2 Cl4 Ca3 -42.33(15) . . . . no
O60 Ca2 Cl4 Ca3 -176.69(10) . . . . no
O61 Ca2 Cl4 Ca3 -163.33(18) . . . . no
Cl1 Ca2 O10 C12 -61.8(4) . . . . no
Cl1 Ca2 O10 C13 77.3(4) . . . . no
Cl4 Ca2 O10 C12 -136.0(4) . . . . no
Cl4 Ca2 O10 C13 3.1(4) . . . . no
O11 Ca2 O10 C12 16.4(3) . . . . no
O11 Ca2 O10 C13 155.5(4) . . . . no
O21 Ca2 O10 C12 5.0(4) . . . . no
O21 Ca2 O10 C13 144.1(4) . . . . no
O60 Ca2 O10 C12 141.9(4) . . . . no
O60 Ca2 O10 C13 -78.9(4) . . . . no
O61 Ca2 O10 C12 76.5(4) . . . . no
O61 Ca2 O10 C13 -144.4(4) . . . . no
Cl1 Ca2 O11 Zr1 -121.01(12) . . . . no
Cl1 Ca2 O11 Ca1 -26.07(12) . . . . no
Cl1 Ca2 O11 C11 107.9(3) . . . . no
Cl4 Ca2 O11 Zr1 -164.34(11) . . . . no
Cl4 Ca2 O11 Ca1 -69.4(2) . . . . no
Cl4 Ca2 O11 C11 64.5(4) . . . . no
O10 Ca2 O11 Zr1 145.95(16) . . . . no
O10 Ca2 O11 Ca1 -119.11(17) . . . . no
O10 Ca2 O11 C11 14.8(3) . . . . no
O20 Ca2 O11 Zr1 -37.6(2) . . . . no
O20 Ca2 O11 Ca1 57.4(2) . . . . no
O20 Ca2 O11 C11 -168.7(3) . . . . no
O21 Ca2 O11 Zr1 -44.44(12) . . . . no
O21 Ca2 O11 Ca1 50.51(14) . . . . no
O21 Ca2 O11 C11 -175.6(4) . . . . no
O60 Ca2 O11 Zr1 73.59(17) . . . . no
O60 Ca2 O11 Ca1 168.54(13) . . . . no
O60 Ca2 O11 C11 -57.5(4) . . . . no
O61 Ca2 O11 Zr1 34.55(13) . . . . no
O61 Ca2 O11 Ca1 129.49(18) . . . . no
O61 Ca2 O11 C11 -96.6(4) . . . . no
Cl1 Ca2 O20 C22 77.9(4) . . . . no
Cl1 Ca2 O20 C23 -134.1(4) . . . . no
Cl4 Ca2 O20 C22 151.4(4) . . . . no
Cl4 Ca2 O20 C23 -60.6(4) . . . . no
O11 Ca2 O20 C22 1.0(4) . . . . no
O11 Ca2 O20 C23 149.0(4) . . . . no
O21 Ca2 O20 C22 7.3(4) . . . . no
O21 Ca2 O20 C23 155.4(4) . . . . no
O60 Ca2 O20 C22 -126.2(4) . . . . no
O60 Ca2 O20 C23 21.8(4) . . . . no
O61 Ca2 O20 C22 -59.7(4) . . . . no
O61 Ca2 O20 C23 88.3(4) . . . . no
Cl1 Ca2 O21 Zr1 136.31(13) . . . . no
Cl1 Ca2 O21 Ca1 45.11(9) . . . . no
Cl1 Ca2 O21 C21 -76.8(3) . . . . no
Cl4 Ca2 O21 Zr1 -175.06(9) . . . . no
Cl4 Ca2 O21 Ca1 93.74(14) . . . . no
Cl4 Ca2 O21 C21 -28.1(4) . . . . no
O10 Ca2 O21 Zr1 62.1(2) . . . . no
O10 Ca2 O21 Ca1 -29.1(2) . . . . no
O10 Ca2 O21 C21 -150.9(3) . . . . no
O11 Ca2 O21 Zr1 49.58(13) . . . . no
O11 Ca2 O21 Ca1 -41.62(12) . . . . no
O11 Ca2 O21 C21 -163.5(4) . . . . no
O20 Ca2 O21 Zr1 -124.54(16) . . . . no
O20 Ca2 O21 Ca1 144.25(16) . . . . no
O20 Ca2 O21 C21 22.4(3) . . . . no
O60 Ca2 O21 Zr1 -58.50(19) . . . . no
O60 Ca2 O21 Ca1 -149.71(14) . . . . no
O60 Ca2 O21 C21 88.4(4) . . . . no
O61 Ca2 O21 Zr1 -24.60(13) . . . . no
O61 Ca2 O21 Ca1 -115.80(15) . . . . no
O61 Ca2 O21 C21 122.3(4) . . . . no
Cl1 Ca2 O60 C62 -153.2(3) . . . . no
Cl1 Ca2 O60 C63 -13.3(5) . . . . no
Cl4 Ca2 O60 C62 -159.1(3) . . . . no
Cl4 Ca2 O60 C63 -19.2(4) . . . . no
O10 Ca2 O60 C62 -74.3(3) . . . . no
O10 Ca2 O60 C63 65.6(4) . . . . no
O11 Ca2 O60 C62 -10.2(3) . . . . no
O11 Ca2 O60 C63 129.6(4) . . . . no
O20 Ca2 O60 C62 121.7(3) . . . . no
O20 Ca2 O60 C63 -98.5(4) . . . . no
O21 Ca2 O60 C62 63.3(3) . . . . no
O21 Ca2 O60 C63 -156.8(3) . . . . no
O61 Ca2 O60 C62 28.7(3) . . . . no
O61 Ca2 O60 C63 168.6(4) . . . . no
Cl1 Ca2 O61 Zr1 -2.3(2) . . . . no
Cl1 Ca2 O61 C61 -178.7(4) . . . . no
Cl4 Ca2 O61 Zr1 162.12(12) . . . . no
Cl4 Ca2 O61 C61 -14.3(5) . . . . no
O10 Ca2 O61 Zr1 -102.23(16) . . . . no
O10 Ca2 O61 C61 81.3(4) . . . . no
O11 Ca2 O61 Zr1 -39.23(14) . . . . no
O11 Ca2 O61 C61 144.3(4) . . . . no
O20 Ca2 O61 Zr1 91.49(16) . . . . no
O20 Ca2 O61 C61 -85.0(4) . . . . no
O21 Ca2 O61 Zr1 25.27(13) . . . . no
O21 Ca2 O61 C61 -151.2(4) . . . . no
O60 Ca2 O61 Zr1 176.54(18) . . . . no
O60 Ca2 O61 C61 0.1(4) . . . . no
Cl4 Ca3 Cl1 Ca2 5.96(7) . . . . no
Cl4 Ca3 Cl1 Ca4 -176.98(7) . . . . no
O30 Ca3 Cl1 Ca2 90.40(13) . . . . no
O30 Ca3 Cl1 Ca4 -92.54(12) . . . . no
O31 Ca3 Cl1 Ca2 157.74(11) . . . . no
O31 Ca3 Cl1 Ca4 -25.20(10) . . . . no
O40 Ca3 Cl1 Ca2 -76.00(12) . . . . no
O40 Ca3 Cl1 Ca4 101.07(11) . . . . no
O41 Ca3 Cl1 Ca2 -142.13(11) . . . . no
O41 Ca3 Cl1 Ca4 34.93(10) . . . . no
O70 Ca3 Cl1 Ca2 6.9(3) . . . . no
O70 Ca3 Cl1 Ca4 -176.0(3) . . . . no
O71 Ca3 Cl1 Ca2 -173.82(15) . . . . no
O71 Ca3 Cl1 Ca4 3.24(17) . . . . no
Cl1 Ca3 Cl4 Ca2 -5.86(7) . . . . no
O30 Ca3 Cl4 Ca2 -101.14(14) . . . . no
O31 Ca3 Cl4 Ca2 -52.72(18) . . . . no
O40 Ca3 Cl4 Ca2 88.47(13) . . . . no
O41 Ca3 Cl4 Ca2 42.78(16) . . . . no
O70 Ca3 Cl4 Ca2 174.57(14) . . . . no
O71 Ca3 Cl4 Ca2 173.90(17) . . . . no
Cl1 Ca3 O30 C32 97.3(5) . . . . no
Cl1 Ca3 O30 C33 -125.6(5) . . . . no
Cl4 Ca3 O30 C32 171.7(5) . . . . no
Cl4 Ca3 O30 C33 -51.1(5) . . . . no
O31 Ca3 O30 C32 22.2(5) . . . . no
O31 Ca3 O30 C33 159.4(5) . . . . no
O41 Ca3 O30 C32 22.1(5) . . . . no
O41 Ca3 O30 C33 159.2(4) . . . . no
O70 Ca3 O30 C32 -109.1(5) . . . . no
O70 Ca3 O30 C33 28.1(5) . . . . no
O71 Ca3 O30 C32 -42.9(5) . . . . no
O71 Ca3 O30 C33 94.2(5) . . . . no
Cl1 Ca3 O31 Zr2 127.14(13) . . . . no
Cl1 Ca3 O31 Ca4 32.05(12) . . . . no
Cl1 Ca3 O31 C31 -90.9(4) . . . . no
Cl4 Ca3 O31 Zr2 173.30(10) . . . . no
Cl4 Ca3 O31 Ca4 78.2(2) . . . . no
Cl4 Ca3 O31 C31 -44.7(4) . . . . no
O30 Ca3 O31 Zr2 -133.60(18) . . . . no
O30 Ca3 O31 Ca4 131.31(19) . . . . no
O30 Ca3 O31 C31 8.4(4) . . . . no
O40 Ca3 O31 Zr2 43.4(2) . . . . no
O40 Ca3 O31 Ca4 -51.7(2) . . . . no
O40 Ca3 O31 C31 -174.6(4) . . . . no
O41 Ca3 O31 Zr2 46.26(13) . . . . no
O41 Ca3 O31 Ca4 -48.83(14) . . . . no
O41 Ca3 O31 C31 -171.8(4) . . . . no
O70 Ca3 O31 Zr2 -68.2(2) . . . . no
O70 Ca3 O31 Ca4 -163.23(16) . . . . no
O70 Ca3 O31 C31 73.8(4) . . . . no
O71 Ca3 O31 Zr2 -33.46(13) . . . . no
O71 Ca3 O31 Ca4 -128.55(17) . . . . no
O71 Ca3 O31 C31 108.5(4) . . . . no
Cl1 Ca3 O40 C42 -85.9(4) . . . . no
Cl1 Ca3 O40 C43 124.6(4) . . . . no
Cl4 Ca3 O40 C42 -160.4(4) . . . . no
Cl4 Ca3 O40 C43 50.2(4) . . . . no
O31 Ca3 O40 C42 -9.7(5) . . . . no
O31 Ca3 O40 C43 -159.2(4) . . . . no
O41 Ca3 O40 C42 -12.3(4) . . . . no
O41 Ca3 O40 C43 -161.8(5) . . . . no
O70 Ca3 O40 C42 120.3(4) . . . . no
O70 Ca3 O40 C43 -29.2(4) . . . . no
O71 Ca3 O40 C42 54.4(4) . . . . no
O71 Ca3 O40 C43 -95.1(4) . . . . no
Cl1 Ca3 O41 Zr2 -133.68(13) . . . . no
Cl1 Ca3 O41 Ca4 -40.60(10) . . . . no
Cl1 Ca3 O41 C41 80.9(3) . . . . no
Cl4 Ca3 O41 Zr2 177.97(9) . . . . no
Cl4 Ca3 O41 Ca4 -88.96(16) . . . . no
Cl4 Ca3 O41 C41 32.5(4) . . . . no
O30 Ca3 O41 Zr2 -49.6(2) . . . . no
O30 Ca3 O41 Ca4 43.5(2) . . . . no
O30 Ca3 O41 C41 165.0(3) . . . . no
O31 Ca3 O41 Zr2 -49.73(14) . . . . no
O31 Ca3 O41 Ca4 43.34(13) . . . . no
O31 Ca3 O41 C41 164.8(4) . . . . no
O40 Ca3 O41 Zr2 127.77(18) . . . . no
O40 Ca3 O41 Ca4 -139.16(17) . . . . no
O40 Ca3 O41 C41 -17.7(3) . . . . no
O70 Ca3 O41 Zr2 62.7(2) . . . . no
O70 Ca3 O41 Ca4 155.81(16) . . . . no
O70 Ca3 O41 C41 -82.7(4) . . . . no
O71 Ca3 O41 Zr2 25.23(13) . . . . no
O71 Ca3 O41 Ca4 118.31(15) . . . . no
O71 Ca3 O41 C41 -120.2(4) . . . . no
Cl1 Ca3 O70 C72 161.0(6) . . . . no
Cl1 Ca3 O70 C73 19.1(10) . . . . no
Cl4 Ca3 O70 C72 162.0(6) . . . . no
Cl4 Ca3 O70 C73 20.0(8) . . . . no
O30 Ca3 O70 C72 75.1(6) . . . . no
O30 Ca3 O70 C73 -66.9(8) . . . . no
O31 Ca3 O70 C72 16.5(7) . . . . no
O31 Ca3 O70 C73 -125.5(8) . . . . no
O40 Ca3 O70 C72 -114.3(6) . . . . no
O40 Ca3 O70 C73 103.7(8) . . . . no
O41 Ca3 O70 C72 -57.1(7) . . . . no
O41 Ca3 O70 C73 161.0(8) . . . . no
O71 Ca3 O70 C72 -18.5(6) . . . . no
O71 Ca3 O70 C73 -160.4(9) . . . . no
Cl1 Ca3 O71 Zr2 6.7(2) . . . . no
Cl1 Ca3 O71 C71 168.5(7) . . . . no
Cl4 Ca3 O71 Zr2 -172.93(11) . . . . no
Cl4 Ca3 O71 C71 -11.1(8) . . . . no
O30 Ca3 O71 Zr2 103.67(17) . . . . no
O30 Ca3 O71 C71 -94.5(8) . . . . no
O31 Ca3 O71 Zr2 37.00(13) . . . . no
O31 Ca3 O71 C71 -161.2(8) . . . . no
O40 Ca3 O71 Zr2 -90.76(16) . . . . no
O40 Ca3 O71 C71 71.1(8) . . . . no
O41 Ca3 O71 Zr2 -26.14(13) . . . . no
O41 Ca3 O71 C71 135.7(8) . . . . no
O70 Ca3 O71 Zr2 -173.6(2) . . . . no
O70 Ca3 O71 C71 -11.8(7) . . . . no
Cl2 Ca4 Cl1 Ca1 -47.66(6) . . . . no
Cl2 Ca4 Cl1 Ca3 132.55(7) . . . . no
Cl3 Ca4 Cl1 Ca1 38.48(6) . . . . no
Cl3 Ca4 Cl1 Ca3 -141.31(7) . . . . no
O31 Ca4 Cl1 Ca1 -153.69(11) . . . . no
O31 Ca4 Cl1 Ca3 26.52(10) . . . . no
O41 Ca4 Cl1 Ca1 143.90(11) . . . . no
O41 Ca4 Cl1 Ca3 -35.89(10) . . . . no
O80 Ca4 Cl1 Ca1 -26.3(2) . . . . no
O80 Ca4 Cl1 Ca3 153.9(2) . . . . no
O81 Ca4 Cl1 Ca1 166.70(16) . . . . no
O81 Ca4 Cl1 Ca3 -13.09(17) . . . . no
Cl1 Ca4 Cl2 Ca1 48.08(6) . . . . no
Cl3 Ca4 Cl2 Ca1 -32.82(7) . . . . no
O31 Ca4 Cl2 Ca1 121.73(11) . . . . no
O41 Ca4 Cl2 Ca1 68.86(19) . . . . no
O80 Ca4 Cl2 Ca1 -122.02(11) . . . . no
O81 Ca4 Cl2 Ca1 -163.52(17) . . . . no
Cl1 Ca4 Cl3 Ca1 -40.33(7) . . . . no
Cl2 Ca4 Cl3 Ca1 34.05(7) . . . . no
O31 Ca4 Cl3 Ca1 -68.9(2) . . . . no
O41 Ca4 Cl3 Ca1 -112.77(11) . . . . no
O80 Ca4 Cl3 Ca1 114.73(10) . . . . no
O81 Ca4 Cl3 Ca1 176.03(14) . . . . no
Cl1 Ca4 O31 Zr2 -124.91(12) . . . . no
Cl1 Ca4 O31 Ca3 -31.10(11) . . . . no
Cl1 Ca4 O31 C31 92.3(4) . . . . no
Cl2 Ca4 O31 Zr2 164.96(10) . . . . no
Cl2 Ca4 O31 Ca3 -101.24(12) . . . . no
Cl2 Ca4 O31 C31 22.2(4) . . . . no
Cl3 Ca4 O31 Zr2 -96.2(2) . . . . no
Cl3 Ca4 O31 Ca3 -2.4(3) . . . . no
Cl3 Ca4 O31 C31 121.0(4) . . . . no
O41 Ca4 O31 Zr2 -45.06(13) . . . . no
O41 Ca4 O31 Ca3 48.74(14) . . . . no
O41 Ca4 O31 C31 172.1(4) . . . . no
O80 Ca4 O31 Zr2 79.74(16) . . . . no
O80 Ca4 O31 Ca3 173.55(13) . . . . no
O80 Ca4 O31 C31 -63.1(4) . . . . no
O81 Ca4 O31 Zr2 29.57(13) . . . . no
O81 Ca4 O31 Ca3 123.38(16) . . . . no
O81 Ca4 O31 C31 -113.2(4) . . . . no
Cl1 Ca4 O41 Zr2 132.56(13) . . . . no
Cl1 Ca4 O41 Ca3 39.49(10) . . . . no
Cl1 Ca4 O41 C41 -77.4(4) . . . . no
Cl2 Ca4 O41 Zr2 111.99(17) . . . . no
Cl2 Ca4 O41 Ca3 18.9(2) . . . . no
Cl2 Ca4 O41 C41 -98.0(4) . . . . no
Cl3 Ca4 O41 Zr2 -151.85(11) . . . . no
Cl3 Ca4 O41 Ca3 115.08(11) . . . . no
Cl3 Ca4 O41 C41 -1.9(4) . . . . no
O31 Ca4 O41 Zr2 48.27(14) . . . . no
O31 Ca4 O41 Ca3 -44.81(13) . . . . no
O31 Ca4 O41 C41 -161.7(4) . . . . no
O80 Ca4 O41 Zr2 -53.5(2) . . . . no
O80 Ca4 O41 Ca3 -146.62(15) . . . . no
O80 Ca4 O41 C41 96.5(4) . . . . no
O81 Ca4 O41 Zr2 -31.91(14) . . . . no
O81 Ca4 O41 Ca3 -124.99(16) . . . . no
O81 Ca4 O41 C41 118.1(4) . . . . no
Cl1 Ca4 O80 C82 175.8(3) . . . . no
Cl1 Ca4 O80 C83 30.0(5) . . . . no
Cl2 Ca4 O80 C82 -163.5(3) . . . . no
Cl2 Ca4 O80 C83 50.7(4) . . . . no
Cl3 Ca4 O80 C82 112.9(3) . . . . no
Cl3 Ca4 O80 C83 -32.9(4) . . . . no
O31 Ca4 O80 C82 -65.4(4) . . . . no
O31 Ca4 O80 C83 148.9(4) . . . . no
O41 Ca4 O80 C82 8.5(4) . . . . no
O41 Ca4 O80 C83 -137.3(4) . . . . no
O81 Ca4 O80 C82 -13.2(3) . . . . no
O81 Ca4 O80 C83 -159.0(4) . . . . no
Cl1 Ca4 O81 Zr2 9.0(2) . . . . no
Cl1 Ca4 O81 C81 158.5(3) . . . . no
Cl2 Ca4 O81 Zr2 -119.30(15) . . . . no
Cl2 Ca4 O81 C81 30.2(4) . . . . no
Cl3 Ca4 O81 Zr2 123.33(12) . . . . no
Cl3 Ca4 O81 C81 -87.2(4) . . . . no
O31 Ca4 O81 Zr2 -32.26(14) . . . . no
O31 Ca4 O81 C81 117.2(4) . . . . no
O41 Ca4 O81 Zr2 32.83(13) . . . . no
O41 Ca4 O81 C81 -177.7(4) . . . . no
O80 Ca4 O81 Zr2 -164.51(18) . . . . no
O80 Ca4 O81 C81 -15.0(3) . . . . no
Ca2 O10 C12 C11 -44.6(5) . . . . no
C13 O10 C12 C11 170.2(5) . . . . no
Zr1 O11 C11 C12 -154.8(4) . . . . no
Ca1 O11 C11 C12 80.8(6) . . . . no
Ca2 O11 C11 C12 -45.0(6) . . . . no
Ca2 O20 C22 C21 -34.0(6) . . . . no
C23 O20 C22 C21 174.7(5) . . . . no
Zr1 O21 C21 C22 71.5(7) . . . . no
Ca1 O21 C21 C22 -156.1(4) . . . . no
Ca2 O21 C21 C22 -49.3(5) . . . . no
Ca3 O30 C32 C31 -49.3(6) . . . . no
C33 O30 C32 C31 168.1(6) . . . . no
Zr2 O31 C31 C32 83.2(6) . . . . no
Ca3 O31 C31 C32 -36.7(6) . . . . no
Ca4 O31 C31 C32 -155.0(4) . . . . no
Ca3 O40 C42 C41 39.8(6) . . . . no
C43 O40 C42 C41 -167.6(5) . . . . no
Zr2 O41 C41 C42 -75.4(7) . . . . no
Ca3 O41 C41 C42 44.9(5) . . . . no
Ca4 O41 C41 C42 154.2(4) . . . . no
Ca1 O50 C52 C51 -49.7(6) . . . . no
C53 O50 C52 C51 163.1(5) . . . . no
Zr1 O51 C51 C52 -173.9(4) . . . . no
Ca1 O51 C51 C52 -29.3(6) . . . . no
Ca2 O60 C62 C61 -51.7(5) . . . . no
C63 O60 C62 C61 162.4(5) . . . . no
Zr1 O61 C61 C62 157.9(4) . . . . no
Ca2 O61 C61 C62 -27.6(6) . . . . no
Ca3 O70 C72 C71 42.1(11) . . . . no
C73 O70 C72 C71 -166.8(10) . . . . no
Zr2 O71 C71 C72 -166.6(6) . . . . no
Ca3 O71 C71 C72 39.1(13) . . . . no
Ca4 O80 C82 C81 36.7(5) . . . . no
C83 O80 C82 C81 -172.4(5) . . . . no
Zr2 O81 C81 C82 177.9(3) . . . . no
Ca4 O81 C81 C82 40.5(5) . . . . no
Zr1 C1 C2 C3 -65.7(5) . . . . no
C5 C1 C2 Zr1 66.5(5) . . . . no
C5 C1 C2 C3 0.7(8) . . . . no
Zr1 C1 C5 C4 65.7(5) . . . . no
C2 C1 C5 Zr1 -66.2(5) . . . . no
C2 C1 C5 C4 -0.5(8) . . . . no
Zr1 C2 C3 C4 -68.2(5) . . . . no
C1 C2 C3 Zr1 67.5(5) . . . . no
C1 C2 C3 C4 -0.7(8) . . . . no
Zr1 C3 C4 C5 -68.7(5) . . . . no
C2 C3 C4 Zr1 69.0(5) . . . . no
C2 C3 C4 C5 0.3(8) . . . . no
Zr1 C4 C5 C1 -66.8(5) . . . . no
C3 C4 C5 Zr1 66.9(5) . . . . no
C3 C4 C5 C1 0.1(8) . . . . no
Zr2 C6 C7 C8 66.6(5) . . . . no
C10 C6 C7 Zr2 -67.1(5) . . . . no
C10 C6 C7 C8 -0.4(8) . . . . no
Zr2 C6 C10 C9 -66.9(5) . . . . no
C7 C6 C10 Zr2 66.9(5) . . . . no
C7 C6 C10 C9 0.0(8) . . . . no
Zr2 C7 C8 C9 68.0(5) . . . . no
C6 C7 C8 Zr2 -67.3(5) . . . . no
C6 C7 C8 C9 0.7(8) . . . . no
Zr2 C8 C9 C10 67.3(5) . . . . no
C7 C8 C9 Zr2 -67.9(5) . . . . no
C7 C8 C9 C10 -0.7(8) . . . . no
Zr2 C9 C10 C6 67.2(5) . . . . no
C8 C9 C10 Zr2 -66.8(5) . . . . no
C8 C9 C10 C6 0.4(8) . . . . no
O11 C11 C12 O10 61.4(6) . . . . no
O21 C21 C22 O20 56.2(6) . . . . no
O31 C31 C32 O30 57.0(7) . . . . no
O41 C41 C42 O40 -56.7(6) . . . . no
O51 C51 C52 O50 51.8(7) . . . . no
O61 C61 C62 O60 52.5(6) . . . . no
O71 C71 C72 O70 -51.6(13) . . . . no
O81 C81 C82 O80 -48.8(5) . . . . no
