#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:30:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179064 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302648.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_4302648
loop_
_publ_author_name
'Piotr Sobota'
'Anna Drąg-Jarząbek'
'Łukasz John'
'Józef Utko'
'Lucjan B. Jerzykiewicz'
'Marek Duczmal'
_publ_section_title
;
Cyclopentadienyl/Alkoxo Ligand Exchange in Group 4 Metallocenes: A
Convenient Route to Heterometallic Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6584
_journal_page_last               6593
_journal_paper_doi               10.1021/ic900498x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H56 Ca4 Cl6 O17 Zr2, 2(C H2 Cl2)'
_chemical_formula_sum            'C26 H60 Ca4 Cl10 O17 Zr2'
_chemical_formula_weight         1342.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.15(4)
_cell_angle_beta                 115.31(5)
_cell_angle_gamma                92.92(4)
_cell_formula_units_Z            1
_cell_length_a                   11.019(5)
_cell_length_b                   11.808(5)
_cell_length_c                   11.829(6)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.92
_cell_volume                     1327.8(13)
_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)
enCIFer Version 1.2, (Allen et al.,  2004)
publCIF Version 1.0_c  (Westrip, S. P. 2007)
;
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10492
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0281
_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)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                4501
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900498x_si_001_3.cif
_cod_data_source_block           CCDC720272
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4302648
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.83951(2) -0.118996(19) 0.33749(2) 0.01017(7) Uani 1 1 d . . .
Ca1 Ca 1.14081(5) 0.02555(4) 0.34278(4) 0.01321(11) Uani 1 1 d . . .
Ca2 Ca 0.85965(5) 0.19730(4) 0.43103(4) 0.01311(11) Uani 1 1 d . . .
Cl1 Cl 0.64225(6) -0.26550(5) 0.13538(5) 0.01661(13) Uani 1 1 d . . .
Cl2 Cl 1.00057(6) 0.20735(5) 0.28939(6) 0.01724(13) Uani 1 1 d . . .
Cl3 Cl 0.74127(6) 0.15774(5) 0.58175(6) 0.01703(13) Uani 1 1 d . . .
O1 O 1.0000 0.0000 0.5000 0.0148(5) Uani 1 2 d S . .
O11 O 0.93142(16) -0.10026(14) 0.22263(15) 0.0134(3) Uani 1 1 d . . .
C11 C 0.8930(3) -0.1243(2) 0.0873(2) 0.0192(5) Uani 1 1 d . . .
H11A H 0.8742 -0.0510 0.0613 0.023 Uiso 1 1 calc R . .
H11B H 0.8085 -0.1846 0.0361 0.023 Uiso 1 1 calc R . .
C12 C 1.0050(3) -0.1690(2) 0.0580(2) 0.0219(6) Uani 1 1 d . . .
H12A H 1.0235 -0.2429 0.0826 0.026 Uiso 1 1 calc R . .
H12B H 0.9777 -0.1861 -0.0366 0.026 Uiso 1 1 calc R . .
O10 O 1.12492(17) -0.07801(15) 0.13290(16) 0.0180(4) Uani 1 1 d . . .
C13 C 1.2395(3) -0.1175(3) 0.1180(3) 0.0272(6) Uani 1 1 d . . .
H13A H 1.2199 -0.1359 0.0259 0.041 Uiso 1 1 calc R . .
H13B H 1.2569 -0.1888 0.1466 0.041 Uiso 1 1 calc R . .
H13C H 1.3201 -0.0548 0.1714 0.041 Uiso 1 1 calc R . .
O21 O 0.73226(16) -0.13628(14) 0.43927(15) 0.0148(3) Uani 1 1 d . . .
C21 C 0.5952(2) -0.1669(2) 0.4156(2) 0.0152(5) Uani 1 1 d . . .
H21A H 0.5400 -0.2179 0.3244 0.018 Uiso 1 1 calc R . .
H21B H 0.5556 -0.0940 0.4272 0.018 Uiso 1 1 calc R . .
C22 C 0.5916(2) -0.2317(2) 0.5090(2) 0.0165(5) Uani 1 1 d . . .
H22A H 0.4963 -0.2557 0.4912 0.020 Uiso 1 1 calc R . .
H22B H 0.6326 -0.3039 0.4991 0.020 Uiso 1 1 calc R . .
O20 O 0.66855(17) -0.15185(15) 0.63979(16) 0.0166(4) Uani 1 1 d . . .
C23 C 0.6760(3) -0.2091(3) 0.7349(3) 0.0236(6) Uani 1 1 d . . .
H23A H 0.7248 -0.1523 0.8226 0.035 Uiso 1 1 calc R . .
H23B H 0.7247 -0.2757 0.7289 0.035 Uiso 1 1 calc R . .
H23C H 0.5836 -0.2387 0.7188 0.035 Uiso 1 1 calc R . .
O31 O 0.73457(16) 0.01495(15) 0.28620(15) 0.0142(3) Uani 1 1 d . . .
C31 C 0.5972(2) 0.0266(2) 0.2204(2) 0.0150(5) Uani 1 1 d . . .
H31A H 0.5602 0.0501 0.2840 0.018 Uiso 1 1 calc R . .
H31B H 0.5425 -0.0503 0.1563 0.018 Uiso 1 1 calc R . .
C32 C 0.5878(2) 0.1192(2) 0.1510(2) 0.0139(5) Uani 1 1 d . . .
H32A H 0.6255 0.0965 0.0879 0.017 Uiso 1 1 calc R . .
H32B H 0.4914 0.1267 0.1024 0.017 Uiso 1 1 calc R . .
O30 O 0.66530(17) 0.23067(15) 0.24875(16) 0.0164(4) Uani 1 1 d . . .
C33 C 0.6776(3) 0.3208(2) 0.1902(3) 0.0231(6) Uani 1 1 d . . .
H33A H 0.5866 0.3296 0.1301 0.035 Uiso 1 1 calc R . .
H33B H 0.7303 0.2981 0.1418 0.035 Uiso 1 1 calc R . .
H33C H 0.7245 0.3963 0.2588 0.035 Uiso 1 1 calc R . .
O41 O 1.06848(16) 0.25906(14) 0.61602(15) 0.0130(3) Uani 1 1 d . . .
C41 C 1.1048(2) 0.3840(2) 0.6500(2) 0.0183(5) Uani 1 1 d . . .
H41A H 1.1240 0.4048 0.5824 0.022 Uiso 1 1 calc R . .
H41B H 1.1886 0.4126 0.7345 0.022 Uiso 1 1 calc R . .
C42 C 0.9916(3) 0.4437(2) 0.6611(2) 0.0217(6) Uani 1 1 d . . .
H42A H 0.9711 0.4229 0.7280 0.026 Uiso 1 1 calc R . .
H42B H 1.0188 0.5310 0.6876 0.026 Uiso 1 1 calc R . .
O40 O 0.87299(17) 0.40378(15) 0.53506(16) 0.0179(4) Uani 1 1 d . . .
C43 C 0.7585(3) 0.4519(2) 0.5419(3) 0.0248(6) Uani 1 1 d . . .
H43A H 0.7804 0.5387 0.5701 0.037 Uiso 1 1 calc R . .
H43B H 0.7378 0.4252 0.6050 0.037 Uiso 1 1 calc R . .
H43C H 0.6791 0.4245 0.4555 0.037 Uiso 1 1 calc R . .
C1 C 0.3492(3) 0.5306(3) 0.0852(3) 0.0303(7) Uani 1 1 d . . .
H1A H 0.3640 0.4709 0.0195 0.036 Uiso 1 1 calc R . .
H1B H 0.3938 0.6096 0.0946 0.036 Uiso 1 1 calc R . .
Cl11 Cl 0.42492(9) 0.49998(8) 0.23626(8) 0.0424(2) Uani 1 1 d . . .
Cl12 Cl 0.17319(9) 0.52872(10) 0.02945(10) 0.0598(3) Uani 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
O21 Zr1 O41 90.24(7) . 2_756 ?
O21 Zr1 O11 175.00(6) . . ?
O41 Zr1 O11 93.27(7) 2_756 . ?
O21 Zr1 O31 87.43(7) . . ?
O41 Zr1 O31 176.20(6) 2_756 . ?
O11 Zr1 O31 88.87(7) . . ?
O21 Zr1 O1 92.91(6) . . ?
O41 Zr1 O1 90.78(7) 2_756 . ?
O11 Zr1 O1 90.60(6) . . ?
O31 Zr1 O1 92.33(7) . . ?
O21 Zr1 Cl1 87.63(6) . . ?
O41 Zr1 Cl1 89.32(7) 2_756 . ?
O11 Zr1 Cl1 88.85(6) . . ?
O31 Zr1 Cl1 87.58(7) . . ?
O1 Zr1 Cl1 179.45(5) . . ?
O21 Zr1 Ca1 37.68(6) . 2_756 ?
O41 Zr1 Ca1 89.01(6) 2_756 2_756 ?
O11 Zr1 Ca1 145.85(5) . 2_756 ?
O31 Zr1 Ca1 90.97(6) . 2_756 ?
O1 Zr1 Ca1 55.28(4) . 2_756 ?
Cl1 Zr1 Ca1 125.26(4) . 2_756 ?
O21 Zr1 Ca2 90.50(6) . . ?
O41 Zr1 Ca2 145.96(6) 2_756 . ?
O11 Zr1 Ca2 88.58(6) . . ?
O31 Zr1 Ca2 37.15(6) . . ?
O1 Zr1 Ca2 55.19(4) . . ?
Cl1 Zr1 Ca2 124.71(5) . . ?
Ca1 Zr1 Ca2 71.46(4) 2_756 . ?
O21 Zr1 Ca2 92.84(6) . 2_756 ?
O41 Zr1 Ca2 36.30(5) 2_756 2_756 ?
O11 Zr1 Ca2 92.10(6) . 2_756 ?
O31 Zr1 Ca2 146.81(5) . 2_756 ?
O1 Zr1 Ca2 54.50(5) . 2_756 ?
Cl1 Zr1 Ca2 125.60(5) . 2_756 ?
Ca1 Zr1 Ca2 70.25(5) 2_756 2_756 ?
Ca2 Zr1 Ca2 109.69(6) . 2_756 ?
O21 Zr1 Ca1 147.11(5) . . ?
O41 Zr1 Ca1 91.87(6) 2_756 . ?
O11 Zr1 Ca1 36.38(5) . . ?
O31 Zr1 Ca1 91.71(6) . . ?
O1 Zr1 Ca1 54.25(4) . . ?
Cl1 Zr1 Ca1 125.21(5) . . ?
Ca1 Zr1 Ca1 109.53(6) 2_756 . ?
Ca2 Zr1 Ca1 70.09(4) . . ?
Ca2 Zr1 Ca1 70.59(4) 2_756 . ?
O11 Ca1 O21 134.80(7) . 2_756 ?
O11 Ca1 O10 72.16(8) . . ?
O21 Ca1 O10 151.14(6) 2_756 . ?
O11 Ca1 O20 152.13(6) . 2_756 ?
O21 Ca1 O20 72.06(8) 2_756 2_756 ?
O10 Ca1 O20 83.57(8) . 2_756 ?
O11 Ca1 Cl3 89.68(6) . 2_756 ?
O21 Ca1 Cl3 85.74(7) 2_756 2_756 ?
O10 Ca1 Cl3 84.20(6) . 2_756 ?
O20 Ca1 Cl3 101.52(6) 2_756 2_756 ?
O11 Ca1 Cl2 86.72(6) . . ?
O21 Ca1 Cl2 90.92(7) 2_756 . ?
O10 Ca1 Cl2 102.52(6) . . ?
O20 Ca1 Cl2 85.36(6) 2_756 . ?
Cl3 Ca1 Cl2 170.98(3) 2_756 . ?
O11 Ca1 O1 66.70(6) . . ?
O21 Ca1 O1 68.10(6) 2_756 . ?
O10 Ca1 O1 137.29(6) . . ?
O20 Ca1 O1 139.10(5) 2_756 . ?
Cl3 Ca1 O1 84.59(4) 2_756 . ?
Cl2 Ca1 O1 86.39(4) . . ?
O11 Ca1 C21 158.42(7) . 2_756 ?
O21 Ca1 C21 26.03(7) 2_756 2_756 ?
O10 Ca1 C21 125.23(8) . 2_756 ?
O20 Ca1 C21 49.43(7) 2_756 2_756 ?
Cl3 Ca1 C21 80.52(7) 2_756 2_756 ?
Cl2 Ca1 C21 100.02(7) . 2_756 ?
O1 Ca1 C21 93.09(6) . 2_756 ?
O11 Ca1 C11 25.61(6) . . ?
O21 Ca1 C11 159.32(7) 2_756 . ?
O10 Ca1 C11 49.34(7) . . ?
O20 Ca1 C11 126.62(8) 2_756 . ?
Cl3 Ca1 C11 97.46(7) 2_756 . ?
Cl2 Ca1 C11 82.78(7) . . ?
O1 Ca1 C11 91.78(7) . . ?
C21 Ca1 C11 174.52(7) 2_756 . ?
O11 Ca1 C12 47.86(8) . . ?
O21 Ca1 C12 167.86(7) 2_756 . ?
O10 Ca1 C12 24.55(6) . . ?
O20 Ca1 C12 107.95(8) 2_756 . ?
Cl3 Ca1 C12 82.36(7) 2_756 . ?
Cl2 Ca1 C12 101.20(7) . . ?
O1 Ca1 C12 112.95(7) . . ?
C21 Ca1 C12 147.16(7) 2_756 . ?
C11 Ca1 C12 27.44(7) . . ?
O11 Ca1 C22 171.06(6) . 2_756 ?
O21 Ca1 C22 47.60(7) 2_756 2_756 ?
O10 Ca1 C22 107.76(8) . 2_756 ?
O20 Ca1 C22 24.60(6) 2_756 2_756 ?
Cl3 Ca1 C22 99.22(7) 2_756 2_756 ?
Cl2 Ca1 C22 84.57(7) . 2_756 ?
O1 Ca1 C22 114.67(6) . 2_756 ?
C21 Ca1 C22 27.40(7) 2_756 2_756 ?
C11 Ca1 C22 149.81(7) . 2_756 ?
C12 Ca1 C22 132.29(8) . 2_756 ?
O11 Ca1 Zr1 102.18(7) . 2_756 ?
O21 Ca1 Zr1 32.64(5) 2_756 2_756 ?
O10 Ca1 Zr1 168.08(5) . 2_756 ?
O20 Ca1 Zr1 104.09(7) 2_756 2_756 ?
Cl3 Ca1 Zr1 85.30(5) 2_756 2_756 ?
Cl2 Ca1 Zr1 87.37(5) . 2_756 ?
O1 Ca1 Zr1 35.49(3) . 2_756 ?
C21 Ca1 Zr1 58.12(6) 2_756 2_756 ?
C11 Ca1 Zr1 126.98(6) . 2_756 ?
C12 Ca1 Zr1 147.35(6) . 2_756 ?
C22 Ca1 Zr1 79.49(7) 2_756 2_756 ?
O31 Ca2 O41 134.56(8) . . ?
O31 Ca2 O40 150.83(7) . . ?
O41 Ca2 O40 72.86(8) . . ?
O31 Ca2 O30 71.58(8) . . ?
O41 Ca2 O30 152.97(6) . . ?
O40 Ca2 O30 83.32(8) . . ?
O31 Ca2 Cl3 86.26(6) . . ?
O41 Ca2 Cl3 89.45(6) . . ?
O40 Ca2 Cl3 84.06(6) . . ?
O30 Ca2 Cl3 100.82(6) . . ?
O31 Ca2 Cl2 90.26(6) . . ?
O41 Ca2 Cl2 86.82(6) . . ?
O40 Ca2 Cl2 102.97(6) . . ?
O30 Ca2 Cl2 86.25(6) . . ?
Cl3 Ca2 Cl2 170.66(3) . . ?
O31 Ca2 O1 67.95(6) . . ?
O41 Ca2 O1 66.60(6) . . ?
O40 Ca2 O1 137.81(6) . . ?
O30 Ca2 O1 138.76(6) . . ?
Cl3 Ca2 O1 84.35(4) . . ?
Cl2 Ca2 O1 86.31(4) . . ?
O31 Ca2 C31 25.75(6) . . ?
O41 Ca2 C31 157.27(7) . . ?
O40 Ca2 C31 125.11(8) . . ?
O30 Ca2 C31 49.70(7) . . ?
Cl3 Ca2 C31 79.82(7) . . ?
Cl2 Ca2 C31 100.60(7) . . ?
O1 Ca2 C31 92.26(7) . . ?
O31 Ca2 C41 159.39(7) . . ?
O41 Ca2 C41 25.84(6) . . ?
O40 Ca2 C41 49.59(7) . . ?
O30 Ca2 C41 127.21(8) . . ?
Cl3 Ca2 C41 96.87(7) . . ?
Cl2 Ca2 C41 83.42(7) . . ?
O1 Ca2 C41 92.01(7) . . ?
C31 Ca2 C41 174.32(7) . . ?
O31 Ca2 C42 167.61(7) . . ?
O41 Ca2 C42 48.23(8) . . ?
O40 Ca2 C42 24.96(6) . . ?
O30 Ca2 C42 108.20(8) . . ?
Cl3 Ca2 C42 81.61(7) . . ?
Cl2 Ca2 C42 102.11(7) . . ?
O1 Ca2 C42 113.02(7) . . ?
C31 Ca2 C42 146.80(7) . . ?
C41 Ca2 C42 27.52(7) . . ?
O31 Ca2 Zr1 32.63(5) . . ?
O41 Ca2 Zr1 101.92(7) . . ?
O40 Ca2 Zr1 167.87(5) . . ?
O30 Ca2 Zr1 103.83(7) . . ?
Cl3 Ca2 Zr1 84.96(4) . . ?
Cl2 Ca2 Zr1 87.44(4) . . ?
O1 Ca2 Zr1 35.33(3) . . ?
C31 Ca2 Zr1 57.49(6) . . ?
C41 Ca2 Zr1 127.11(6) . . ?
C42 Ca2 Zr1 147.03(6) . . ?
O31 Ca2 Zr1 102.93(7) . 2_756 ?
O41 Ca2 Zr1 31.63(5) . 2_756 ?
O40 Ca2 Zr1 103.71(7) . 2_756 ?
O30 Ca2 Zr1 170.91(4) . 2_756 ?
Cl3 Ca2 Zr1 85.80(4) . 2_756 ?
Cl2 Ca2 Zr1 86.53(4) . 2_756 ?
O1 Ca2 Zr1 34.98(3) . 2_756 ?
C31 Ca2 Zr1 126.65(6) . 2_756 ?
C41 Ca2 Zr1 57.24(7) . 2_756 ?
C42 Ca2 Zr1 78.76(7) . 2_756 ?
Zr1 Ca2 Zr1 70.31(6) . 2_756 ?
Ca2 Cl2 Ca1 97.90(4) . . ?
Ca1 Cl3 Ca2 100.46(4) 2_756 . ?
Zr1 O1 Zr1 179.999(11) 2_756 . ?
Zr1 O1 Ca1 90.77(5) 2_756 2_756 ?
Zr1 O1 Ca1 89.23(5) . 2_756 ?
Zr1 O1 Ca1 89.23(5) 2_756 . ?
Zr1 O1 Ca1 90.77(5) . . ?
Ca1 O1 Ca1 180.0 2_756 . ?
Zr1 O1 Ca2 89.48(5) 2_756 2_756 ?
Zr1 O1 Ca2 90.52(5) . 2_756 ?
Ca1 O1 Ca2 89.40(4) 2_756 2_756 ?
Ca1 O1 Ca2 90.60(4) . 2_756 ?
Zr1 O1 Ca2 90.52(5) 2_756 . ?
Zr1 O1 Ca2 89.48(5) . . ?
Ca1 O1 Ca2 90.60(4) 2_756 . ?
Ca1 O1 Ca2 89.40(4) . . ?
Ca2 O1 Ca2 180.0 2_756 . ?
C11 O11 Zr1 137.36(15) . . ?
C11 O11 Ca1 109.43(15) . . ?
Zr1 O11 Ca1 111.87(8) . . ?
O11 C11 C12 110.3(2) . . ?
O11 C11 Ca1 44.96(11) . . ?
C12 C11 Ca1 81.33(14) . . ?
O11 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
Ca1 C11 H11A 89.0 . . ?
O11 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
Ca1 C11 H11B 154.1 . . ?
H11A C11 H11B 108.1 . . ?
O10 C12 C11 107.7(2) . . ?
O10 C12 Ca1 44.07(11) . . ?
C11 C12 Ca1 71.23(14) . . ?
O10 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
Ca1 C12 H12A 100.9 . . ?
O10 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
Ca1 C12 H12B 147.4 . . ?
H12A C12 H12B 108.5 . . ?
C13 O10 C12 111.1(2) . . ?
C13 O10 Ca1 122.42(16) . . ?
C12 O10 Ca1 111.38(14) . . ?
O10 C13 H13A 109.5 . . ?
O10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 O21 Zr1 139.36(15) . . ?
C21 O21 Ca1 108.19(14) . 2_756 ?
Zr1 O21 Ca1 109.69(8) . 2_756 ?
O21 C21 C22 109.7(2) . . ?
O21 C21 Ca1 45.78(10) . 2_756 ?
C22 C21 Ca1 82.02(14) . 2_756 ?
O21 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
Ca1 C21 H21A 155.4 2_756 . ?
O21 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
Ca1 C21 H21B 86.7 2_756 . ?
H21A C21 H21B 108.2 . . ?
O20 C22 C21 107.4(2) . . ?
O20 C22 Ca1 44.16(11) . 2_756 ?
C21 C22 Ca1 70.58(13) . 2_756 ?
O20 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
Ca1 C22 H22A 147.0 2_756 . ?
O20 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
Ca1 C22 H22B 101.4 2_756 . ?
H22A C22 H22B 108.5 . . ?
C23 O20 C22 110.87(19) . . ?
C23 O20 Ca1 124.14(15) . 2_756 ?
C22 O20 Ca1 111.25(14) . 2_756 ?
O20 C23 H23A 109.5 . . ?
O20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 O31 Zr1 136.68(15) . . ?
C31 O31 Ca2 108.76(14) . . ?
Zr1 O31 Ca2 110.22(8) . . ?
O31 C31 C32 109.3(2) . . ?
O31 C31 Ca2 45.49(11) . . ?
C32 C31 Ca2 82.87(14) . . ?
O31 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
Ca2 C31 H31A 85.9 . . ?
O31 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
Ca2 C31 H31B 155.3 . . ?
H31A C31 H31B 108.3 . . ?
O30 C32 C31 107.87(19) . . ?
O30 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
O30 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C33 O30 C32 111.74(18) . . ?
C33 O30 Ca2 122.02(15) . . ?
C32 O30 Ca2 110.70(14) . . ?
O30 C33 H33A 109.5 . . ?
O30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 O41 Zr1 137.99(15) . 2_756 ?
C41 O41 Ca2 108.79(14) . . ?
Zr1 O41 Ca2 112.07(8) 2_756 . ?
O41 C41 C42 110.6(2) . . ?
O41 C41 Ca2 45.36(10) . . ?
C42 C41 Ca2 81.05(14) . . ?
O41 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
Ca2 C41 H41A 89.0 . . ?
O41 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
Ca2 C41 H41B 154.3 . . ?
H41A C41 H41B 108.1 . . ?
O40 C42 C41 108.0(2) . . ?
O40 C42 Ca2 44.90(11) . . ?
C41 C42 Ca2 71.43(14) . . ?
O40 C42 H42A 110.1 . . ?
C41 C42 H42A 110.1 . . ?
Ca2 C42 H42A 99.6 . . ?
O40 C42 H42B 110.1 . . ?
C41 C42 H42B 110.1 . . ?
Ca2 C42 H42B 148.6 . . ?
H42A C42 H42B 108.4 . . ?
C43 O40 C42 110.5(2) . . ?
C43 O40 Ca2 123.10(16) . . ?
C42 O40 Ca2 110.15(15) . . ?
O40 C43 H43A 109.5 . . ?
O40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl11 C1 Cl12 111.96(18) . . ?
Cl11 C1 H1A 109.2 . . ?
Cl12 C1 H1A 109.2 . . ?
Cl11 C1 H1B 109.2 . . ?
Cl12 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O21 2.049(2) . ?
Zr1 O41 2.050(2) 2_756 ?
Zr1 O11 2.055(2) . ?
Zr1 O31 2.065(2) . ?
Zr1 O1 2.078(2) . ?
Zr1 Cl1 2.566(2) . ?
Zr1 Ca1 3.578(2) 2_756 ?
Zr1 Ca2 3.593(2) . ?
Zr1 Ca2 3.623(2) 2_756 ?
Zr1 Ca1 3.624(2) . ?
Ca1 O11 2.316(2) . ?
Ca1 O21 2.323(3) 2_756 ?
Ca1 O10 2.411(2) . ?
Ca1 O20 2.417(2) 2_756 ?
Ca1 Cl3 2.722(2) 2_756 ?
Ca1 Cl2 2.750(2) . ?
Ca1 O1 2.941(2) . ?
Ca1 C21 3.079(4) 2_756 ?
Ca1 C11 3.091(4) . ?
Ca1 C12 3.228(3) . ?
Ca1 C22 3.233(3) 2_756 ?
Ca1 Zr1 3.578(2) 2_756 ?
Ca2 O31 2.312(2) . ?
Ca2 O41 2.315(3) . ?
Ca2 O40 2.413(2) . ?
Ca2 O30 2.438(2) . ?
Ca2 Cl3 2.726(2) . ?
Ca2 Cl2 2.745(2) . ?
Ca2 O1 2.950(2) . ?
Ca2 C31 3.070(4) . ?
Ca2 C41 3.080(4) . ?
Ca2 C42 3.210(3) . ?
Ca2 Zr1 3.624(2) 2_756 ?
Cl3 Ca1 2.722(2) 2_756 ?
O1 Zr1 2.078(2) 2_756 ?
O1 Ca1 2.941(2) 2_756 ?
O1 Ca2 2.950(2) 2_756 ?
O11 C11 1.417(3) . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O10 1.440(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O10 C13 1.432(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O21 C21 1.422(3) . ?
O21 Ca1 2.323(3) 2_756 ?
C21 C22 1.502(3) . ?
C21 Ca1 3.079(4) 2_756 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O20 1.444(3) . ?
C22 Ca1 3.233(3) 2_756 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O20 C23 1.424(3) . ?
O20 Ca1 2.417(2) 2_756 ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O31 C31 1.408(3) . ?
C31 C32 1.502(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O30 1.448(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O30 C33 1.434(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O41 C41 1.418(3) . ?
O41 Zr1 2.0505(19) 2_756 ?
C41 C42 1.501(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O40 1.443(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O40 C43 1.435(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C1 Cl11 1.758(3) . ?
C1 Cl12 1.758(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A Cl1 0.9900 2.6400 3.587(4) 161.00 2_655 yes
C11 H11B Cl1 0.9900 2.8000 3.475(4) 126.00 . yes
C22 H22A Cl3 0.9900 2.7900 3.576(3) 136.00 2_656 yes
C31 H31B Cl1 0.9900 2.8200 3.473(3) 124.00 . yes
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
O21 Zr1 Ca2 O31 -85.08(10) . . . . ?
O41 Zr1 Ca2 O31 -176.25(11) 2_756 . . . ?
O11 Zr1 Ca2 O31 90.00(10) . . . . ?
O1 Zr1 Ca2 O31 -178.28(8) . . . . ?
Cl1 Zr1 Ca2 O31 2.38(8) . . . . ?
Ca1 Zr1 Ca2 O31 -118.18(9) 2_756 . . . ?
Ca2 Zr1 Ca2 O31 -178.28(8) 2_756 . . . ?
Ca1 Zr1 Ca2 O31 122.05(9) . . . . ?
O21 Zr1 Ca2 O41 94.22(8) . . . . ?
O41 Zr1 Ca2 O41 3.06(12) 2_756 . . . ?
O11 Zr1 Ca2 O41 -90.69(7) . . . . ?
O31 Zr1 Ca2 O41 179.31(9) . . . . ?
O1 Zr1 Ca2 O41 1.03(4) . . . . ?
Cl1 Zr1 Ca2 O41 -178.31(5) . . . . ?
Ca1 Zr1 Ca2 O41 61.13(6) 2_756 . . . ?
Ca2 Zr1 Ca2 O41 1.03(4) 2_756 . . . ?
Ca1 Zr1 Ca2 O41 -58.64(6) . . . . ?
O21 Zr1 Ca2 O40 31.0(2) . . . . ?
O41 Zr1 Ca2 O40 -60.1(2) 2_756 . . . ?
O11 Zr1 Ca2 O40 -153.9(2) . . . . ?
O31 Zr1 Ca2 O40 116.1(2) . . . . ?
O1 Zr1 Ca2 O40 -62.2(2) . . . . ?
Cl1 Zr1 Ca2 O40 118.5(2) . . . . ?
Ca1 Zr1 Ca2 O40 -2.1(2) 2_756 . . . ?
Ca2 Zr1 Ca2 O40 -62.2(2) 2_756 . . . ?
Ca1 Zr1 Ca2 O40 -121.8(2) . . . . ?
O21 Zr1 Ca2 O30 -94.07(8) . . . . ?
O41 Zr1 Ca2 O30 174.77(9) 2_756 . . . ?
O11 Zr1 Ca2 O30 81.02(8) . . . . ?
O31 Zr1 Ca2 O30 -8.99(9) . . . . ?
O1 Zr1 Ca2 O30 172.74(5) . . . . ?
Cl1 Zr1 Ca2 O30 -6.61(5) . . . . ?
Ca1 Zr1 Ca2 O30 -127.16(6) 2_756 . . . ?
Ca2 Zr1 Ca2 O30 172.74(5) 2_756 . . . ?
Ca1 Zr1 Ca2 O30 113.07(6) . . . . ?
O21 Zr1 Ca2 Cl3 5.86(5) . . . . ?
O41 Zr1 Ca2 Cl3 -85.31(9) 2_756 . . . ?
O11 Zr1 Ca2 Cl3 -179.06(5) . . . . ?
O31 Zr1 Ca2 Cl3 90.94(9) . . . . ?
O1 Zr1 Ca2 Cl3 -87.34(5) . . . . ?
Cl1 Zr1 Ca2 Cl3 93.32(5) . . . . ?
Ca1 Zr1 Ca2 Cl3 -27.24(3) 2_756 . . . ?
Ca2 Zr1 Ca2 Cl3 -87.34(5) 2_756 . . . ?
Ca1 Zr1 Ca2 Cl3 -147.01(4) . . . . ?
O21 Zr1 Ca2 Cl2 -179.57(5) . . . . ?
O41 Zr1 Ca2 Cl2 89.26(9) 2_756 . . . ?
O11 Zr1 Ca2 Cl2 -4.49(5) . . . . ?
O31 Zr1 Ca2 Cl2 -94.49(9) . . . . ?
O1 Zr1 Ca2 Cl2 87.23(5) . . . . ?
Cl1 Zr1 Ca2 Cl2 -92.11(5) . . . . ?
Ca1 Zr1 Ca2 Cl2 147.33(3) 2_756 . . . ?
Ca2 Zr1 Ca2 Cl2 87.23(5) 2_756 . . . ?
Ca1 Zr1 Ca2 Cl2 27.56(3) . . . . ?
O21 Zr1 Ca2 O1 93.19(6) . . . . ?
O41 Zr1 Ca2 O1 2.03(8) 2_756 . . . ?
O11 Zr1 Ca2 O1 -91.72(6) . . . . ?
O31 Zr1 Ca2 O1 178.28(8) . . . . ?
Cl1 Zr1 Ca2 O1 -179.34(2) . . . . ?
Ca1 Zr1 Ca2 O1 60.10(4) 2_756 . . . ?
Ca2 Zr1 Ca2 O1 0.0 2_756 . . . ?
Ca1 Zr1 Ca2 O1 -59.67(4) . . . . ?
O21 Zr1 Ca2 C31 -75.28(8) . . . . ?
O41 Zr1 Ca2 C31 -166.44(10) 2_756 . . . ?
O11 Zr1 Ca2 C31 99.80(8) . . . . ?
O31 Zr1 Ca2 C31 9.80(9) . . . . ?
O1 Zr1 Ca2 C31 -168.47(6) . . . . ?
Cl1 Zr1 Ca2 C31 12.18(6) . . . . ?
Ca1 Zr1 Ca2 C31 -108.37(7) 2_756 . . . ?
Ca2 Zr1 Ca2 C31 -168.47(6) 2_756 . . . ?
Ca1 Zr1 Ca2 C31 131.86(7) . . . . ?
O21 Zr1 Ca2 C41 100.66(9) . . . . ?
O41 Zr1 Ca2 C41 9.50(10) 2_756 . . . ?
O11 Zr1 Ca2 C41 -84.25(9) . . . . ?
O31 Zr1 Ca2 C41 -174.25(10) . . . . ?
O1 Zr1 Ca2 C41 7.47(7) . . . . ?
Cl1 Zr1 Ca2 C41 -171.87(7) . . . . ?
Ca1 Zr1 Ca2 C41 67.57(8) 2_756 . . . ?
Ca2 Zr1 Ca2 C41 7.47(6) 2_756 . . . ?
Ca1 Zr1 Ca2 C41 -52.20(7) . . . . ?
O21 Zr1 Ca2 C42 71.95(12) . . . . ?
O41 Zr1 Ca2 C42 -19.21(13) 2_756 . . . ?
O11 Zr1 Ca2 C42 -112.97(11) . . . . ?
O31 Zr1 Ca2 C42 157.03(13) . . . . ?
O1 Zr1 Ca2 C42 -21.25(10) . . . . ?
Cl1 Zr1 Ca2 C42 159.41(10) . . . . ?
Ca1 Zr1 Ca2 C42 38.85(10) 2_756 . . . ?
Ca2 Zr1 Ca2 C42 -21.24(10) 2_756 . . . ?
Ca1 Zr1 Ca2 C42 -80.91(11) . . . . ?
O21 Zr1 Ca2 Zr1 93.19(6) . . . 2_756 ?
O41 Zr1 Ca2 Zr1 2.03(8) 2_756 . . 2_756 ?
O11 Zr1 Ca2 Zr1 -91.72(6) . . . 2_756 ?
O31 Zr1 Ca2 Zr1 178.28(8) . . . 2_756 ?
O1 Zr1 Ca2 Zr1 0.0 . . . 2_756 ?
Cl1 Zr1 Ca2 Zr1 -179.34(2) . . . 2_756 ?
Ca1 Zr1 Ca2 Zr1 60.10(4) 2_756 . . 2_756 ?
Ca2 Zr1 Ca2 Zr1 0.0 2_756 . . 2_756 ?
Ca1 Zr1 Ca2 Zr1 -59.67(4) . . . 2_756 ?
O31 Ca2 Cl2 Ca1 -67.89(7) . . . . ?
O41 Ca2 Cl2 Ca1 66.73(6) . . . . ?
O40 Ca2 Cl2 Ca1 138.33(6) . . . . ?
O30 Ca2 Cl2 Ca1 -139.41(6) . . . . ?
Cl3 Ca2 Cl2 Ca1 0.13(16) . . . . ?
O1 Ca2 Cl2 Ca1 -0.003(19) . . . . ?
C31 Ca2 Cl2 Ca1 -91.61(7) . . . . ?
C41 Ca2 Cl2 Ca1 92.45(7) . . . . ?
C42 Ca2 Cl2 Ca1 112.77(7) . . . . ?
Zr1 Ca2 Cl2 Ca1 -35.37(4) . . . . ?
Zr1 Ca2 Cl2 Ca1 35.05(4) 2_756 . . . ?
O11 Ca1 Cl2 Ca2 66.84(6) . . . . ?
O21 Ca1 Cl2 Ca2 -67.98(6) 2_756 . . . ?
O10 Ca1 Cl2 Ca2 137.76(6) . . . . ?
O20 Ca1 Cl2 Ca2 -139.90(6) 2_756 . . . ?
Cl3 Ca1 Cl2 Ca2 0.17(17) 2_756 . . . ?
O1 Ca1 Cl2 Ca2 0.003(19) . . . . ?
C21 Ca1 Cl2 Ca2 -92.51(7) 2_756 . . . ?
C11 Ca1 Cl2 Ca2 92.26(7) . . . . ?
C12 Ca1 Cl2 Ca2 112.70(7) . . . . ?
C22 Ca1 Cl2 Ca2 -115.22(6) 2_756 . . . ?
Zr1 Ca1 Cl2 Ca2 -35.53(4) 2_756 . . . ?
O31 Ca2 Cl3 Ca1 68.17(7) . . . 2_756 ?
O41 Ca2 Cl3 Ca1 -66.56(7) . . . 2_756 ?
O40 Ca2 Cl3 Ca1 -139.39(6) . . . 2_756 ?
O30 Ca2 Cl3 Ca1 138.60(6) . . . 2_756 ?
Cl2 Ca2 Cl3 Ca1 -0.16(16) . . . 2_756 ?
O1 Ca2 Cl3 Ca1 -0.026(19) . . . 2_756 ?
C31 Ca2 Cl3 Ca1 93.30(7) . . . 2_756 ?
C41 Ca2 Cl3 Ca1 -91.38(7) . . . 2_756 ?
C42 Ca2 Cl3 Ca1 -114.35(7) . . . 2_756 ?
Zr1 Ca2 Cl3 Ca1 35.46(4) . . . 2_756 ?
Zr1 Ca2 Cl3 Ca1 -35.11(4) 2_756 . . 2_756 ?
O21 Zr1 O1 Zr1 0(8) . . . 2_756 ?
O41 Zr1 O1 Zr1 -91(8) 2_756 . . 2_756 ?
O11 Zr1 O1 Zr1 176(8) . . . 2_756 ?
O31 Zr1 O1 Zr1 87(8) . . . 2_756 ?
Cl1 Zr1 O1 Zr1 168(8) . . . 2_756 ?
Ca1 Zr1 O1 Zr1 -2(8) 2_756 . . 2_756 ?
Ca2 Zr1 O1 Zr1 88(8) . . . 2_756 ?
Ca2 Zr1 O1 Zr1 -92(8) 2_756 . . 2_756 ?
Ca1 Zr1 O1 Zr1 178(8) . . . 2_756 ?
O21 Zr1 O1 Ca1 -177.98(5) . . . . ?
O41 Zr1 O1 Ca1 91.75(6) 2_756 . . . ?
O11 Zr1 O1 Ca1 -1.54(5) . . . . ?
O31 Zr1 O1 Ca1 -90.43(6) . . . . ?
Cl1 Zr1 O1 Ca1 -9.5(19) . . . . ?
Ca1 Zr1 O1 Ca1 180.0 2_756 . . . ?
Ca2 Zr1 O1 Ca1 -89.39(4) . . . . ?
Ca2 Zr1 O1 Ca1 90.61(4) 2_756 . . . ?
O21 Zr1 O1 Ca1 2.02(5) . . . 2_756 ?
O41 Zr1 O1 Ca1 -88.25(6) 2_756 . . 2_756 ?
O11 Zr1 O1 Ca1 178.46(5) . . . 2_756 ?
O31 Zr1 O1 Ca1 89.57(6) . . . 2_756 ?
Cl1 Zr1 O1 Ca1 171(27) . . . 2_756 ?
Ca2 Zr1 O1 Ca1 90.61(4) . . . 2_756 ?
Ca2 Zr1 O1 Ca1 -89.39(4) 2_756 . . 2_756 ?
Ca1 Zr1 O1 Ca1 180.0 . . . 2_756 ?
O21 Zr1 O1 Ca2 91.41(6) . . . 2_756 ?
O41 Zr1 O1 Ca2 1.14(5) 2_756 . . 2_756 ?
O11 Zr1 O1 Ca2 -92.15(6) . . . 2_756 ?
O31 Zr1 O1 Ca2 178.96(5) . . . 2_756 ?
Cl1 Zr1 O1 Ca2 -100.1(19) . . . 2_756 ?
Ca1 Zr1 O1 Ca2 89.39(4) 2_756 . . 2_756 ?
Ca2 Zr1 O1 Ca2 180.0 . . . 2_756 ?
Ca1 Zr1 O1 Ca2 -90.61(4) . . . 2_756 ?
O21 Zr1 O1 Ca2 -88.59(6) . . . . ?
O41 Zr1 O1 Ca2 -178.86(5) 2_756 . . . ?
O11 Zr1 O1 Ca2 87.85(6) . . . . ?
O31 Zr1 O1 Ca2 -1.04(5) . . . . ?
Cl1 Zr1 O1 Ca2 79.9(19) . . . . ?
Ca1 Zr1 O1 Ca2 -90.61(4) 2_756 . . . ?
Ca2 Zr1 O1 Ca2 180.0 2_756 . . . ?
Ca1 Zr1 O1 Ca2 89.39(4) . . . . ?
O11 Ca1 O1 Zr1 -178.51(4) . . . 2_756 ?
O21 Ca1 O1 Zr1 1.92(5) 2_756 . . 2_756 ?
O10 Ca1 O1 Zr1 164.87(7) . . . 2_756 ?
O20 Ca1 O1 Zr1 -11.87(7) 2_756 . . 2_756 ?
Cl3 Ca1 O1 Zr1 89.50(5) 2_756 . . 2_756 ?
Cl2 Ca1 O1 Zr1 -90.53(5) . . . 2_756 ?
C21 Ca1 O1 Zr1 9.33(5) 2_756 . . 2_756 ?
C11 Ca1 O1 Zr1 -173.18(5) . . . 2_756 ?
C12 Ca1 O1 Zr1 168.83(6) . . . 2_756 ?
C22 Ca1 O1 Zr1 -8.19(5) 2_756 . . 2_756 ?
O11 Ca1 O1 Zr1 1.49(4) . . . . ?
O21 Ca1 O1 Zr1 -178.08(5) 2_756 . . . ?
O10 Ca1 O1 Zr1 -15.13(7) . . . . ?
O20 Ca1 O1 Zr1 168.13(7) 2_756 . . . ?
Cl3 Ca1 O1 Zr1 -90.50(5) 2_756 . . . ?
Cl2 Ca1 O1 Zr1 89.47(5) . . . . ?
C21 Ca1 O1 Zr1 -170.67(5) 2_756 . . . ?
C11 Ca1 O1 Zr1 6.82(5) . . . . ?
C12 Ca1 O1 Zr1 -11.17(6) . . . . ?
C22 Ca1 O1 Zr1 171.81(5) 2_756 . . . ?
Zr1 Ca1 O1 Zr1 180.0 2_756 . . . ?
O11 Ca1 O1 Ca1 127(14) . . . 2_756 ?
O21 Ca1 O1 Ca1 -52(14) 2_756 . . 2_756 ?
O10 Ca1 O1 Ca1 111(14) . . . 2_756 ?
O20 Ca1 O1 Ca1 -66(14) 2_756 . . 2_756 ?
Cl3 Ca1 O1 Ca1 35(14) 2_756 . . 2_756 ?
Cl2 Ca1 O1 Ca1 -145(14) . . . 2_756 ?
C21 Ca1 O1 Ca1 -45(14) 2_756 . . 2_756 ?
C11 Ca1 O1 Ca1 133(14) . . . 2_756 ?
C12 Ca1 O1 Ca1 115(14) . . . 2_756 ?
C22 Ca1 O1 Ca1 -62(14) 2_756 . . 2_756 ?
Zr1 Ca1 O1 Ca1 -54(14) 2_756 . . 2_756 ?
O11 Ca1 O1 Ca2 92.02(7) . . . 2_756 ?
O21 Ca1 O1 Ca2 -87.55(7) 2_756 . . 2_756 ?
O10 Ca1 O1 Ca2 75.40(8) . . . 2_756 ?
O20 Ca1 O1 Ca2 -101.34(8) 2_756 . . 2_756 ?
Cl3 Ca1 O1 Ca2 0.024(17) 2_756 . . 2_756 ?
Cl2 Ca1 O1 Ca2 179.998(17) . . . 2_756 ?
C21 Ca1 O1 Ca2 -80.14(7) 2_756 . . 2_756 ?
C11 Ca1 O1 Ca2 97.35(7) . . . 2_756 ?
C12 Ca1 O1 Ca2 79.36(8) . . . 2_756 ?
C22 Ca1 O1 Ca2 -97.66(7) 2_756 . . 2_756 ?
Zr1 Ca1 O1 Ca2 -89.47(5) 2_756 . . 2_756 ?
O11 Ca1 O1 Ca2 -87.98(7) . . . . ?
O21 Ca1 O1 Ca2 92.45(7) 2_756 . . . ?
O10 Ca1 O1 Ca2 -104.60(8) . . . . ?
O20 Ca1 O1 Ca2 78.66(8) 2_756 . . . ?
Cl3 Ca1 O1 Ca2 -179.976(17) 2_756 . . . ?
Cl2 Ca1 O1 Ca2 -0.002(17) . . . . ?
C21 Ca1 O1 Ca2 99.86(7) 2_756 . . . ?
C11 Ca1 O1 Ca2 -82.65(7) . . . . ?
C12 Ca1 O1 Ca2 -100.64(8) . . . . ?
C22 Ca1 O1 Ca2 82.34(7) 2_756 . . . ?
Zr1 Ca1 O1 Ca2 90.53(5) 2_756 . . . ?
O31 Ca2 O1 Zr1 -179.00(4) . . . 2_756 ?
O41 Ca2 O1 Zr1 1.10(4) . . . 2_756 ?
O40 Ca2 O1 Zr1 -16.06(7) . . . 2_756 ?
O30 Ca2 O1 Zr1 169.27(7) . . . 2_756 ?
Cl3 Ca2 O1 Zr1 -90.75(5) . . . 2_756 ?
Cl2 Ca2 O1 Zr1 89.23(5) . . . 2_756 ?
C31 Ca2 O1 Zr1 -170.29(5) . . . 2_756 ?
C41 Ca2 O1 Zr1 5.96(5) . . . 2_756 ?
C42 Ca2 O1 Zr1 -12.37(6) . . . 2_756 ?
Zr1 Ca2 O1 Zr1 180.0 . . . 2_756 ?
O31 Ca2 O1 Zr1 1.00(4) . . . . ?
O41 Ca2 O1 Zr1 -178.90(4) . . . . ?
O40 Ca2 O1 Zr1 163.94(7) . . . . ?
O30 Ca2 O1 Zr1 -10.73(7) . . . . ?
Cl3 Ca2 O1 Zr1 89.24(5) . . . . ?
Cl2 Ca2 O1 Zr1 -90.78(5) . . . . ?
C31 Ca2 O1 Zr1 9.71(5) . . . . ?
C41 Ca2 O1 Zr1 -174.05(5) . . . . ?
C42 Ca2 O1 Zr1 167.63(6) . . . . ?
Zr1 Ca2 O1 Zr1 179.998(2) 2_756 . . . ?
O31 Ca2 O1 Ca1 91.78(6) . . . . ?
O41 Ca2 O1 Ca1 -88.12(6) . . . . ?
O40 Ca2 O1 Ca1 -105.29(8) . . . . ?
O30 Ca2 O1 Ca1 80.05(8) . . . . ?
Cl3 Ca2 O1 Ca1 -179.977(17) . . . . ?
Cl2 Ca2 O1 Ca1 0.002(17) . . . . ?
C31 Ca2 O1 Ca1 100.49(7) . . . . ?
C41 Ca2 O1 Ca1 -83.27(7) . . . . ?
C42 Ca2 O1 Ca1 -101.59(7) . . . . ?
Zr1 Ca2 O1 Ca1 90.78(5) . . . . ?
Zr1 Ca2 O1 Ca1 -89.22(5) 2_756 . . . ?
O31 Ca2 O1 Ca1 -88.22(6) . . . 2_756 ?
O41 Ca2 O1 Ca1 91.88(6) . . . 2_756 ?
O40 Ca2 O1 Ca1 74.71(8) . . . 2_756 ?
O30 Ca2 O1 Ca1 -99.96(8) . . . 2_756 ?
Cl3 Ca2 O1 Ca1 0.023(17) . . . 2_756 ?
Cl2 Ca2 O1 Ca1 180.002(17) . . . 2_756 ?
C31 Ca2 O1 Ca1 -79.51(7) . . . 2_756 ?
C41 Ca2 O1 Ca1 96.73(7) . . . 2_756 ?
C42 Ca2 O1 Ca1 78.41(7) . . . 2_756 ?
Zr1 Ca2 O1 Ca1 -89.22(5) . . . 2_756 ?
Zr1 Ca2 O1 Ca1 90.78(5) 2_756 . . 2_756 ?
O31 Ca2 O1 Ca2 -102(4) . . . 2_756 ?
O41 Ca2 O1 Ca2 79(4) . . . 2_756 ?
O40 Ca2 O1 Ca2 61(4) . . . 2_756 ?
O30 Ca2 O1 Ca2 -113(4) . . . 2_756 ?
Cl3 Ca2 O1 Ca2 -13(4) . . . 2_756 ?
Cl2 Ca2 O1 Ca2 167(4) . . . 2_756 ?
C31 Ca2 O1 Ca2 -93(4) . . . 2_756 ?
C41 Ca2 O1 Ca2 83(4) . . . 2_756 ?
C42 Ca2 O1 Ca2 65(4) . . . 2_756 ?
Zr1 Ca2 O1 Ca2 -103(4) . . . 2_756 ?
Zr1 Ca2 O1 Ca2 77(4) 2_756 . . 2_756 ?
O21 Zr1 O11 C11 -28.1(8) . . . . ?
O41 Zr1 O11 C11 106.4(2) 2_756 . . . ?
O31 Zr1 O11 C11 -70.5(2) . . . . ?
O1 Zr1 O11 C11 -162.8(2) . . . . ?
Cl1 Zr1 O11 C11 17.2(2) . . . . ?
Ca1 Zr1 O11 C11 -160.52(19) 2_756 . . . ?
Ca2 Zr1 O11 C11 -107.6(2) . . . . ?
Ca2 Zr1 O11 C11 142.7(2) 2_756 . . . ?
Ca1 Zr1 O11 C11 -164.9(3) . . . . ?
O21 Zr1 O11 Ca1 136.7(7) . . . . ?
O41 Zr1 O11 Ca1 -88.71(9) 2_756 . . . ?
O31 Zr1 O11 Ca1 94.42(9) . . . . ?
O1 Zr1 O11 Ca1 2.11(6) . . . . ?
Cl1 Zr1 O11 Ca1 -177.97(7) . . . . ?
Ca1 Zr1 O11 Ca1 4.36(13) 2_756 . . . ?
Ca2 Zr1 O11 Ca1 57.27(8) . . . . ?
Ca2 Zr1 O11 Ca1 -52.39(8) 2_756 . . . ?
O21 Ca1 O11 C11 168.14(14) 2_756 . . . ?
O10 Ca1 O11 C11 -24.17(15) . . . . ?
O20 Ca1 O11 C11 6.5(2) 2_756 . . . ?
Cl3 Ca1 O11 C11 -108.18(15) 2_756 . . . ?
Cl2 Ca1 O11 C11 80.10(15) . . . . ?
O1 Ca1 O11 C11 167.58(16) . . . . ?
C21 Ca1 O11 C11 -170.68(18) 2_756 . . . ?
C12 Ca1 O11 C11 -28.21(15) . . . . ?
C22 Ca1 O11 C11 66.8(4) 2_756 . . . ?
Zr1 Ca1 O11 C11 166.70(14) 2_756 . . . ?
O21 Ca1 O11 Zr1 -1.05(13) 2_756 . . . ?
O10 Ca1 O11 Zr1 166.63(9) . . . . ?
O20 Ca1 O11 Zr1 -162.73(10) 2_756 . . . ?
Cl3 Ca1 O11 Zr1 82.62(8) 2_756 . . . ?
Cl2 Ca1 O11 Zr1 -89.10(8) . . . . ?
O1 Ca1 O11 Zr1 -1.62(5) . . . . ?
C21 Ca1 O11 Zr1 20.1(2) 2_756 . . . ?
C11 Ca1 O11 Zr1 -169.20(19) . . . . ?
C12 Ca1 O11 Zr1 162.59(12) . . . . ?
C22 Ca1 O11 Zr1 -102.4(4) 2_756 . . . ?
Zr1 Ca1 O11 Zr1 -2.50(8) 2_756 . . . ?
Zr1 O11 C11 C12 -141.59(19) . . . . ?
Ca1 O11 C11 C12 53.3(2) . . . . ?
Zr1 O11 C11 Ca1 165.1(3) . . . . ?
O21 Ca1 C11 O11 -24.4(3) 2_756 . . . ?
O10 Ca1 C11 O11 149.08(19) . . . . ?
O20 Ca1 C11 O11 -176.24(13) 2_756 . . . ?
Cl3 Ca1 C11 O11 73.37(15) 2_756 . . . ?
Cl2 Ca1 C11 O11 -97.54(15) . . . . ?
O1 Ca1 C11 O11 -11.40(14) . . . . ?
C21 Ca1 C11 O11 141.4(7) 2_756 . . . ?
C12 Ca1 C11 O11 130.5(2) . . . . ?
C22 Ca1 C11 O11 -163.49(14) 2_756 . . . ?
Zr1 Ca1 C11 O11 -16.35(17) 2_756 . . . ?
O11 Ca1 C11 C12 -130.5(2) . . . . ?
O21 Ca1 C11 C12 -154.86(18) 2_756 . . . ?
O10 Ca1 C11 C12 18.59(14) . . . . ?
O20 Ca1 C11 C12 53.27(18) 2_756 . . . ?
Cl3 Ca1 C11 C12 -57.11(15) 2_756 . . . ?
Cl2 Ca1 C11 C12 131.98(15) . . . . ?
O1 Ca1 C11 C12 -141.88(15) . . . . ?
C21 Ca1 C11 C12 10.9(8) 2_756 . . . ?
C22 Ca1 C11 C12 66.0(2) 2_756 . . . ?
Zr1 Ca1 C11 C12 -146.84(13) 2_756 . . . ?
O11 C11 C12 O10 -60.1(3) . . . . ?
Ca1 C11 C12 O10 -25.15(17) . . . . ?
O11 C11 C12 Ca1 -34.96(16) . . . . ?
O11 Ca1 C12 O10 170.7(2) . . . . ?
O21 Ca1 C12 O10 -81.1(4) 2_756 . . . ?
O20 Ca1 C12 O10 6.95(17) 2_756 . . . ?
Cl3 Ca1 C12 O10 -92.75(16) 2_756 . . . ?
Cl2 Ca1 C12 O10 95.65(16) . . . . ?
O1 Ca1 C12 O10 -173.53(14) . . . . ?
C21 Ca1 C12 O10 -33.7(2) 2_756 . . . ?
C11 Ca1 C12 O10 144.4(3) . . . . ?
C22 Ca1 C12 O10 2.8(2) 2_756 . . . ?
Zr1 Ca1 C12 O10 -161.50(12) 2_756 . . . ?
O11 Ca1 C12 C11 26.32(13) . . . . ?
O21 Ca1 C12 C11 134.5(3) 2_756 . . . ?
O10 Ca1 C12 C11 -144.4(3) . . . . ?
O20 Ca1 C12 C11 -137.45(15) 2_756 . . . ?
Cl3 Ca1 C12 C11 122.85(15) 2_756 . . . ?
Cl2 Ca1 C12 C11 -48.75(15) . . . . ?
O1 Ca1 C12 C11 42.07(16) . . . . ?
C21 Ca1 C12 C11 -178.09(14) 2_756 . . . ?
C22 Ca1 C12 C11 -141.60(14) 2_756 . . . ?
Zr1 Ca1 C12 C11 54.1(2) 2_756 . . . ?
C11 C12 O10 C13 175.6(2) . . . . ?
Ca1 C12 O10 C13 140.2(2) . . . . ?
C11 C12 O10 Ca1 35.4(2) . . . . ?
O11 Ca1 O10 C13 -142.2(2) . . . . ?
O21 Ca1 O10 C13 19.5(3) 2_756 . . . ?
O20 Ca1 O10 C13 51.65(19) 2_756 . . . ?
Cl3 Ca1 O10 C13 -50.68(19) 2_756 . . . ?
Cl2 Ca1 O10 C13 135.42(19) . . . . ?
O1 Ca1 O10 C13 -126.20(18) . . . . ?
C21 Ca1 O10 C13 23.4(2) 2_756 . . . ?
C11 Ca1 O10 C13 -155.7(2) . . . . ?
C12 Ca1 O10 C13 -135.0(3) . . . . ?
C22 Ca1 O10 C13 47.2(2) 2_756 . . . ?
Zr1 Ca1 O10 C13 -79.0(3) 2_756 . . . ?
O11 Ca1 O10 C12 -7.22(15) . . . . ?
O21 Ca1 O10 C12 154.51(16) 2_756 . . . ?
O20 Ca1 O10 C12 -173.35(16) 2_756 . . . ?
Cl3 Ca1 O10 C12 84.32(16) 2_756 . . . ?
Cl2 Ca1 O10 C12 -89.58(16) . . . . ?
O1 Ca1 O10 C12 8.80(19) . . . . ?
C21 Ca1 O10 C12 158.39(15) 2_756 . . . ?
C11 Ca1 O10 C12 -20.71(15) . . . . ?
C22 Ca1 O10 C12 -177.82(16) 2_756 . . . ?
Zr1 Ca1 O10 C12 56.0(3) 2_756 . . . ?
O41 Zr1 O21 C21 -114.1(2) 2_756 . . . ?
O11 Zr1 O21 C21 20.5(8) . . . . ?
O31 Zr1 O21 C21 62.9(2) . . . . ?
O1 Zr1 O21 C21 155.1(2) . . . . ?
Cl1 Zr1 O21 C21 -24.8(2) . . . . ?
Ca1 Zr1 O21 C21 157.8(3) 2_756 . . . ?
Ca2 Zr1 O21 C21 99.9(2) . . . . ?
Ca2 Zr1 O21 C21 -150.3(2) 2_756 . . . ?
Ca1 Zr1 O21 C21 152.08(19) . . . . ?
O41 Zr1 O21 Ca1 88.08(9) 2_756 . . 2_756 ?
O11 Zr1 O21 Ca1 -137.3(7) . . . 2_756 ?
O31 Zr1 O21 Ca1 -94.92(9) . . . 2_756 ?
O1 Zr1 O21 Ca1 -2.72(6) . . . 2_756 ?
Cl1 Zr1 O21 Ca1 177.39(6) . . . 2_756 ?
Ca2 Zr1 O21 Ca1 -57.89(8) . . . 2_756 ?
Ca2 Zr1 O21 Ca1 51.85(8) 2_756 . . 2_756 ?
Ca1 Zr1 O21 Ca1 -5.74(14) . . . 2_756 ?
Zr1 O21 C21 C22 145.64(18) . . . . ?
Ca1 O21 C21 C22 -56.3(2) 2_756 . . . ?
Zr1 O21 C21 Ca1 -158.0(3) . . . 2_756 ?
O21 C21 C22 O20 61.8(3) . . . . ?
Ca1 C21 C22 O20 24.75(16) 2_756 . . . ?
O21 C21 C22 Ca1 37.03(14) . . . 2_756 ?
C21 C22 O20 C23 -177.0(2) . . . . ?
Ca1 C22 O20 C23 -142.4(2) 2_756 . . . ?
C21 C22 O20 Ca1 -34.5(2) . . . 2_756 ?
O21 Zr1 O31 C31 -58.6(2) . . . . ?
O41 Zr1 O31 C31 -6.4(10) 2_756 . . . ?
O11 Zr1 O31 C31 118.0(2) . . . . ?
O1 Zr1 O31 C31 -151.4(2) . . . . ?
Cl1 Zr1 O31 C31 29.1(2) . . . . ?
Ca1 Zr1 O31 C31 -96.2(2) 2_756 . . . ?
Ca2 Zr1 O31 C31 -152.9(2) . . . . ?
Ca2 Zr1 O31 C31 -149.89(17) 2_756 . . . ?
Ca1 Zr1 O31 C31 154.3(2) . . . . ?
O21 Zr1 O31 Ca2 94.23(9) . . . . ?
O41 Zr1 O31 Ca2 146.4(9) 2_756 . . . ?
O11 Zr1 O31 Ca2 -89.14(9) . . . . ?
O1 Zr1 O31 Ca2 1.41(6) . . . . ?
Cl1 Zr1 O31 Ca2 -178.04(6) . . . . ?
Ca1 Zr1 O31 Ca2 56.71(8) 2_756 . . . ?
Ca2 Zr1 O31 Ca2 2.96(13) 2_756 . . . ?
Ca1 Zr1 O31 Ca2 -52.87(7) . . . . ?
O41 Ca2 O31 C31 159.75(13) . . . . ?
O40 Ca2 O31 C31 3.5(2) . . . . ?
O30 Ca2 O31 C31 -28.50(14) . . . . ?
Cl3 Ca2 O31 C31 74.21(14) . . . . ?
Cl2 Ca2 O31 C31 -114.46(14) . . . . ?
O1 Ca2 O31 C31 159.62(15) . . . . ?
C41 Ca2 O31 C31 173.81(18) . . . . ?
C42 Ca2 O31 C31 62.5(3) . . . . ?
Zr1 Ca2 O31 C31 160.70(18) . . . . ?
Zr1 Ca2 O31 C31 159.03(13) 2_756 . . . ?
O41 Ca2 O31 Zr1 -0.95(12) . . . . ?
O40 Ca2 O31 Zr1 -157.22(10) . . . . ?
O30 Ca2 O31 Zr1 170.80(9) . . . . ?
Cl3 Ca2 O31 Zr1 -86.49(8) . . . . ?
Cl2 Ca2 O31 Zr1 84.84(8) . . . . ?
O1 Ca2 O31 Zr1 -1.07(5) . . . . ?
C31 Ca2 O31 Zr1 -160.70(18) . . . . ?
C41 Ca2 O31 Zr1 13.1(2) . . . . ?
C42 Ca2 O31 Zr1 -98.2(3) . . . . ?
Zr1 Ca2 O31 Zr1 -1.66(7) 2_756 . . . ?
Zr1 O31 C31 C32 -148.84(17) . . . . ?
Ca2 O31 C31 C32 58.0(2) . . . . ?
Zr1 O31 C31 Ca2 153.1(2) . . . . ?
O41 Ca2 C31 O31 -39.7(2) . . . . ?
O40 Ca2 C31 O31 -177.93(13) . . . . ?
O30 Ca2 C31 O31 143.59(17) . . . . ?
Cl3 Ca2 C31 O31 -102.69(14) . . . . ?
Cl2 Ca2 C31 O31 67.82(14) . . . . ?
O1 Ca2 C31 O31 -18.84(13) . . . . ?
C41 Ca2 C31 O31 -157.5(6) . . . . ?
C42 Ca2 C31 O31 -159.65(14) . . . . ?
Zr1 Ca2 C31 O31 -12.20(12) . . . . ?
Zr1 Ca2 C31 O31 -25.77(16) 2_756 . . . ?
O31 Ca2 C31 C32 -126.2(2) . . . . ?
O41 Ca2 C31 C32 -165.89(15) . . . . ?
O40 Ca2 C31 C32 55.86(16) . . . . ?
O30 Ca2 C31 C32 17.37(12) . . . . ?
Cl3 Ca2 C31 C32 131.10(14) . . . . ?
Cl2 Ca2 C31 C32 -58.39(14) . . . . ?
O1 Ca2 C31 C32 -145.06(13) . . . . ?
C41 Ca2 C31 C32 76.3(7) . . . . ?
C42 Ca2 C31 C32 74.13(19) . . . . ?
Zr1 Ca2 C31 C32 -138.42(15) . . . . ?
Zr1 Ca2 C31 C32 -151.98(11) 2_756 . . . ?
O31 C31 C32 O30 -61.3(2) . . . . ?
Ca2 C31 C32 O30 -23.76(16) . . . . ?
C31 C32 O30 C33 172.1(2) . . . . ?
C31 C32 O30 Ca2 32.6(2) . . . . ?
O31 Ca2 O30 C33 -138.11(18) . . . . ?
O41 Ca2 O30 C33 28.9(2) . . . . ?
O40 Ca2 O30 C33 56.95(18) . . . . ?
Cl3 Ca2 O30 C33 139.57(17) . . . . ?
Cl2 Ca2 O30 C33 -46.59(17) . . . . ?
O1 Ca2 O30 C33 -126.65(16) . . . . ?
C31 Ca2 O30 C33 -153.9(2) . . . . ?
C41 Ca2 O30 C33 32.2(2) . . . . ?
C42 Ca2 O30 C33 54.94(19) . . . . ?
Zr1 Ca2 O30 C33 -133.02(17) . . . . ?
Zr1 Ca2 O30 C33 -84.1(3) 2_756 . . . ?
O31 Ca2 O30 C32 -3.41(14) . . . . ?
O41 Ca2 O30 C32 163.59(15) . . . . ?
O40 Ca2 O30 C32 -168.35(15) . . . . ?
Cl3 Ca2 O30 C32 -85.73(15) . . . . ?
Cl2 Ca2 O30 C32 88.11(15) . . . . ?
O1 Ca2 O30 C32 8.05(18) . . . . ?
C31 Ca2 O30 C32 -19.18(14) . . . . ?
C41 Ca2 O30 C32 166.93(14) . . . . ?
C42 Ca2 O30 C32 -170.36(14) . . . . ?
Zr1 Ca2 O30 C32 1.68(15) . . . . ?
Zr1 Ca2 O30 C32 50.6(4) 2_756 . . . ?
O31 Ca2 O41 C41 168.68(14) . . . . ?
O40 Ca2 O41 C41 -23.16(15) . . . . ?
O30 Ca2 O41 C41 6.1(2) . . . . ?
Cl3 Ca2 O41 C41 -107.12(15) . . . . ?
Cl2 Ca2 O41 C41 81.45(15) . . . . ?
O1 Ca2 O41 C41 168.80(16) . . . . ?
C31 Ca2 O41 C41 -168.41(17) . . . . ?
C42 Ca2 O41 C41 -27.90(15) . . . . ?
Zr1 Ca2 O41 C41 168.16(14) . . . . ?
Zr1 Ca2 O41 C41 170.01(19) 2_756 . . . ?
O31 Ca2 O41 Zr1 -1.32(12) . . . 2_756 ?
O40 Ca2 O41 Zr1 166.83(9) . . . 2_756 ?
O30 Ca2 O41 Zr1 -163.90(10) . . . 2_756 ?
Cl3 Ca2 O41 Zr1 82.88(8) . . . 2_756 ?
Cl2 Ca2 O41 Zr1 -88.55(8) . . . 2_756 ?
O1 Ca2 O41 Zr1 -1.20(5) . . . 2_756 ?
C31 Ca2 O41 Zr1 21.6(2) . . . 2_756 ?
C41 Ca2 O41 Zr1 -170.01(19) . . . 2_756 ?
C42 Ca2 O41 Zr1 162.10(12) . . . 2_756 ?
Zr1 Ca2 O41 Zr1 -1.85(7) . . . 2_756 ?
Zr1 O41 C41 C42 -141.07(18) 2_756 . . . ?
Ca2 O41 C41 C42 52.8(2) . . . . ?
Zr1 O41 C41 Ca2 166.1(3) 2_756 . . . ?
O31 Ca2 C41 O41 -23.4(3) . . . . ?
O40 Ca2 C41 O41 150.42(18) . . . . ?
O30 Ca2 C41 O41 -176.52(13) . . . . ?
Cl3 Ca2 C41 O41 74.28(15) . . . . ?
Cl2 Ca2 C41 O41 -96.32(15) . . . . ?
O1 Ca2 C41 O41 -10.27(14) . . . . ?
C31 Ca2 C41 O41 128.4(6) . . . . ?
C42 Ca2 C41 O41 131.0(2) . . . . ?
Zr1 Ca2 C41 O41 -14.58(17) . . . . ?
Zr1 Ca2 C41 O41 -6.21(12) 2_756 . . . ?
O31 Ca2 C41 C42 -154.36(18) . . . . ?
O41 Ca2 C41 C42 -131.0(2) . . . . ?
O40 Ca2 C41 C42 19.47(13) . . . . ?
O30 Ca2 C41 C42 52.53(18) . . . . ?
Cl3 Ca2 C41 C42 -56.68(15) . . . . ?
Cl2 Ca2 C41 C42 132.73(15) . . . . ?
O1 Ca2 C41 C42 -141.22(14) . . . . ?
C31 Ca2 C41 C42 -2.6(8) . . . . ?
Zr1 Ca2 C41 C42 -145.54(13) . . . . ?
Zr1 Ca2 C41 C42 -137.17(16) 2_756 . . . ?
O41 C41 C42 O40 -61.5(3) . . . . ?
Ca2 C41 C42 O40 -26.51(17) . . . . ?
O41 C41 C42 Ca2 -35.03(15) . . . . ?
O31 Ca2 C42 O40 -82.2(3) . . . . ?
O41 Ca2 C42 O40 169.23(19) . . . . ?
O30 Ca2 C42 O40 4.74(17) . . . . ?
Cl3 Ca2 C42 O40 -93.96(15) . . . . ?
Cl2 Ca2 C42 O40 94.76(15) . . . . ?
O1 Ca2 C42 O40 -174.12(14) . . . . ?
C31 Ca2 C42 O40 -37.4(2) . . . . ?
C41 Ca2 C42 O40 143.0(2) . . . . ?
Zr1 Ca2 C42 O40 -160.96(11) . . . . ?
Zr1 Ca2 C42 O40 178.69(16) 2_756 . . . ?
O31 Ca2 C42 C41 134.8(3) . . . . ?
O41 Ca2 C42 C41 26.19(13) . . . . ?
O40 Ca2 C42 C41 -143.0(2) . . . . ?
O30 Ca2 C42 C41 -138.29(15) . . . . ?
Cl3 Ca2 C42 C41 123.01(15) . . . . ?
Cl2 Ca2 C42 C41 -48.28(15) . . . . ?
O1 Ca2 C42 C41 42.85(16) . . . . ?
C31 Ca2 C42 C41 179.53(14) . . . . ?
Zr1 Ca2 C42 C41 56.0(2) . . . . ?
Zr1 Ca2 C42 C41 35.66(14) 2_756 . . . ?
C41 C42 O40 C43 176.1(2) . . . . ?
Ca2 C42 O40 C43 139.3(2) . . . . ?
C41 C42 O40 Ca2 36.8(2) . . . . ?
O31 Ca2 O40 C43 21.0(3) . . . . ?
O41 Ca2 O40 C43 -141.58(19) . . . . ?
O30 Ca2 O40 C43 51.35(18) . . . . ?
Cl3 Ca2 O40 C43 -50.32(18) . . . . ?
Cl2 Ca2 O40 C43 135.92(18) . . . . ?
O1 Ca2 O40 C43 -125.12(17) . . . . ?
C31 Ca2 O40 C43 22.8(2) . . . . ?
C41 Ca2 O40 C43 -154.6(2) . . . . ?
C42 Ca2 O40 C43 -133.2(3) . . . . ?
Zr1 Ca2 O40 C43 -75.5(3) . . . . ?
Zr1 Ca2 O40 C43 -134.52(18) 2_756 . . . ?
O31 Ca2 O40 C42 154.14(16) . . . . ?
O41 Ca2 O40 C42 -8.39(15) . . . . ?
O30 Ca2 O40 C42 -175.46(16) . . . . ?
Cl3 Ca2 O40 C42 82.87(16) . . . . ?
Cl2 Ca2 O40 C42 -90.88(16) . . . . ?
O1 Ca2 O40 C42 8.07(19) . . . . ?
C31 Ca2 O40 C42 155.99(15) . . . . ?
C41 Ca2 O40 C42 -21.40(15) . . . . ?
Zr1 Ca2 O40 C42 57.7(3) . . . . ?
Zr1 Ca2 O40 C42 -1.33(16) 2_756 . . . ?
