#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:28:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/87/7048773.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_7048773
loop_
_publ_author_name
'Petrus, R.'
'Drąg-Jarząbek, A'
'Utko, J.'
'Lis, T.'
'Sobota, P.'
_publ_section_title
;
 Transformation of molecular compounds with Ba(Sr)/Al/Si and Ca(Sr,
 Ba)/Ti(Zr, Hf)/Si heteroelements as new efficient route to metal silicate
 materials.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4283
_journal_page_last               4298
_journal_paper_doi               10.1039/c8dt03796e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C96 H120 Ca2 O22 Si4 Zr2, 1.8(C7 H8), 0.2(C H2 Cl2)'
_chemical_formula_sum            'C108.8 H134.8 Ca2 Cl0.4 O22 Si4 Zr2'
_chemical_formula_weight         2183.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-09 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                103.64(4)
_cell_angle_beta                 95.93(4)
_cell_angle_gamma                113.43(4)
_cell_formula_units_Z            1
_cell_length_a                   11.421(3)
_cell_length_b                   14.263(4)
_cell_length_c                   19.107(5)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.9999
_cell_measurement_theta_min      2.9340
_cell_volume                     2706.7(18)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21235
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_min         2.940
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.584
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10648
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7403
_reflns_number_total             10648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03796e2.cif
_cod_data_source_block           7x1'8C7H8x0'2CH2Cl2
_cod_depositor_comments
'Adding full bibliography for 7048765--7048774.cif.'
_cod_original_formula_sum        'C108.80 H134.80 Ca2 Cl0.40 O22 Si4 Zr2'
_cod_database_code               7048773
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.65797(4) 0.13661(3) 0.66267(2) 0.01374(13) Uani 1 1 d . . . . .
Ca1 Ca 0.65370(8) 0.00091(7) 0.47267(5) 0.0156(2) Uani 1 1 d . . . . .
O3 O 0.5814(3) 0.1202(2) 0.54877(16) 0.0153(7) Uani 1 1 d . . . . .
H3 H 0.5981 0.1781 0.5392 0.023 Uiso 1 1 calc R U . . .
O1 O 0.7016(3) 0.1096(2) 0.75796(16) 0.0184(7) Uani 1 1 d . . . . .
Si1 Si 0.72248(12) 0.08803(10) 0.83657(7) 0.0162(3) Uani 1 1 d . . . . .
C1A C 0.6347(4) 0.1439(3) 0.8994(2) 0.0161(10) Uani 1 1 d . . . . .
C2A C 0.6163(5) 0.1173(4) 0.9655(3) 0.0237(11) Uani 1 1 d . . . . .
H2A H 0.6441 0.0670 0.9768 0.028 Uiso 1 1 calc R U . . .
C3A C 0.5581(5) 0.1637(4) 1.0139(3) 0.0248(11) Uani 1 1 d . . . . .
H3A H 0.5477 0.1458 1.0584 0.030 Uiso 1 1 calc R U . . .
C4A C 0.5157(5) 0.2347(4) 0.9981(3) 0.0252(12) Uani 1 1 d . . . . .
H4A H 0.4769 0.2667 1.0318 0.030 Uiso 1 1 calc R U . . .
C5A C 0.5291(5) 0.2605(4) 0.9326(3) 0.0265(12) Uani 1 1 d . . . . .
H5A H 0.4977 0.3088 0.9210 0.032 Uiso 1 1 calc R U . . .
C6A C 0.5887(4) 0.2152(3) 0.8842(3) 0.0201(11) Uani 1 1 d . . . . .
H6A H 0.5982 0.2335 0.8397 0.024 Uiso 1 1 calc R U . . .
C1B C 0.6583(5) -0.0596(4) 0.8241(3) 0.0200(10) Uani 1 1 d . . . . .
C2B C 0.7154(5) -0.1015(4) 0.8676(3) 0.0262(12) Uani 1 1 d . . . . .
H2B H 0.7916 -0.0540 0.9050 0.031 Uiso 1 1 calc R U . . .
C3B C 0.6655(5) -0.2104(4) 0.8585(3) 0.0336(13) Uani 1 1 d . . . . .
H3B H 0.7087 -0.2362 0.8889 0.040 Uiso 1 1 calc R U . . .
C4B C 0.5544(6) -0.2812(4) 0.8062(3) 0.0358(14) Uani 1 1 d . . . . .
H4B H 0.5176 -0.3558 0.8008 0.043 Uiso 1 1 calc R U . . .
C5B C 0.4986(7) -0.2410(5) 0.7622(4) 0.066(2) Uani 1 1 d . . . . .
H5B H 0.4224 -0.2889 0.7248 0.079 Uiso 1 1 calc R U . . .
C6B C 0.5497(6) -0.1320(4) 0.7705(4) 0.0515(19) Uani 1 1 d . . . . .
H6B H 0.5085 -0.1071 0.7382 0.062 Uiso 1 1 calc R U . . .
C1C C 0.9012(4) 0.1518(3) 0.8821(3) 0.0192(10) Uani 1 1 d . . . . .
C2C C 0.9911(5) 0.1433(4) 0.8404(3) 0.0295(12) Uani 1 1 d . . . . .
H2C H 0.9617 0.1075 0.7888 0.035 Uiso 1 1 calc R U . . .
C3C C 1.1225(5) 0.1860(4) 0.8725(3) 0.0371(14) Uani 1 1 d . . . . .
H3C H 1.1826 0.1792 0.8431 0.044 Uiso 1 1 calc R U . . .
C4C C 1.1666(5) 0.2385(5) 0.9470(3) 0.0416(15) Uani 1 1 d . . . . .
H4C H 1.2570 0.2683 0.9691 0.050 Uiso 1 1 calc R U . . .
C5C C 1.0802(5) 0.2475(4) 0.9891(3) 0.0391(15) Uani 1 1 d . . . . .
H5C H 1.1101 0.2823 1.0408 0.047 Uiso 1 1 calc R U . . .
C6C C 0.9481(5) 0.2060(4) 0.9566(3) 0.0295(12) Uani 1 1 d . . . . .
H6C H 0.8892 0.2151 0.9861 0.035 Uiso 1 1 calc R U . . .
O2 O 0.6537(3) 0.2796(2) 0.70921(17) 0.0212(7) Uani 1 1 d . . . . .
Si2 Si 0.69801(13) 0.40568(10) 0.74710(7) 0.0195(3) Uani 1 1 d . . . . .
C1D C 0.6989(5) 0.4694(4) 0.6709(3) 0.0239(11) Uani 1 1 d . . . . .
C2D C 0.6297(6) 0.5291(4) 0.6642(3) 0.0383(14) Uani 1 1 d . . . . .
H2D H 0.5861 0.5448 0.7019 0.046 Uiso 1 1 calc R U . . .
C3D C 0.6227(6) 0.5670(5) 0.6032(4) 0.0482(17) Uani 1 1 d . . . . .
H3D H 0.5711 0.6045 0.5986 0.058 Uiso 1 1 calc R U . . .
C4D C 0.6899(7) 0.5497(5) 0.5507(4) 0.0484(17) Uani 1 1 d . . . . .
H4D H 0.6872 0.5770 0.5100 0.058 Uiso 1 1 calc R U . . .
C5D C 0.7612(7) 0.4934(5) 0.5561(3) 0.0473(17) Uani 1 1 d . . . . .
H5D H 0.8088 0.4821 0.5196 0.057 Uiso 1 1 calc R U . . .
C6D C 0.7638(5) 0.4528(4) 0.6150(3) 0.0333(13) Uani 1 1 d . . . . .
H6D H 0.8119 0.4120 0.6172 0.040 Uiso 1 1 calc R U . . .
C1E C 0.5812(5) 0.4313(4) 0.8021(3) 0.0206(11) Uani 1 1 d . . . . .
C2E C 0.6224(5) 0.4986(4) 0.8744(3) 0.0220(11) Uani 1 1 d . . . . .
H2E H 0.7128 0.5317 0.8974 0.026 Uiso 1 1 calc R U . . .
C3E C 0.5351(5) 0.5192(4) 0.9143(3) 0.0312(13) Uani 1 1 d . . . . .
H3E H 0.5669 0.5664 0.9634 0.037 Uiso 1 1 calc R U . . .
C4E C 0.4022(6) 0.4715(4) 0.8829(3) 0.0359(14) Uani 1 1 d . . . . .
H4E H 0.3428 0.4855 0.9101 0.043 Uiso 1 1 calc R U . . .
C5E C 0.3581(5) 0.4036(4) 0.8116(3) 0.0351(14) Uani 1 1 d . . . . .
H5E H 0.2673 0.3698 0.7895 0.042 Uiso 1 1 calc R U . . .
C6E C 0.4449(5) 0.3843(4) 0.7723(3) 0.0332(13) Uani 1 1 d . . . . .
H6E H 0.4119 0.3376 0.7231 0.040 Uiso 1 1 calc R U . . .
C1F C 0.8631(5) 0.4734(4) 0.8121(3) 0.0206(11) Uani 1 1 d . . . . .
C2F C 0.9532(5) 0.5786(4) 0.8195(3) 0.0260(12) Uani 1 1 d . . . . .
H2F H 0.9317 0.6172 0.7901 0.031 Uiso 1 1 calc R U . . .
C3F C 1.0732(5) 0.6270(4) 0.8693(3) 0.0304(13) Uani 1 1 d . . . . .
H3F H 1.1333 0.6979 0.8728 0.036 Uiso 1 1 calc R U . . .
C4F C 1.1065(5) 0.5741(4) 0.9135(3) 0.0311(13) Uani 1 1 d . . . . .
H4F H 1.1887 0.6081 0.9475 0.037 Uiso 1 1 calc R U . . .
C5F C 1.0187(5) 0.4709(4) 0.9079(3) 0.0315(13) Uani 1 1 d . . . . .
H5F H 1.0402 0.4337 0.9384 0.038 Uiso 1 1 calc R U . . .
C6F C 0.8993(5) 0.4217(4) 0.8576(3) 0.0273(12) Uani 1 1 d . . . . .
H6F H 0.8404 0.3505 0.8541 0.033 Uiso 1 1 calc R U . . .
O1G O 0.8526(3) 0.2164(2) 0.65472(17) 0.0222(8) Uani 1 1 d . . . . .
C1G C 0.9676(5) 0.2740(4) 0.7106(3) 0.0282(12) Uani 1 1 d . . . . .
H1G1 H 1.0217 0.2341 0.7061 0.034 Uiso 1 1 calc R U . . .
H1G2 H 0.9438 0.2786 0.7592 0.034 Uiso 1 1 calc R U . . .
C2G C 1.0477(5) 0.3852(4) 0.7080(3) 0.0325(13) Uani 1 1 d . . . . .
H2G1 H 0.9898 0.4191 0.6979 0.039 Uiso 1 1 calc R U . . .
H2G2 H 1.1094 0.4295 0.7562 0.039 Uiso 1 1 calc R U . . .
O2G O 1.1190(4) 0.3792(3) 0.6507(2) 0.0530(12) Uani 1 1 d . . . . .
C3G1 C 1.2247(14) 0.4773(12) 0.6542(10) 0.0530(12) Uani 0.5 1 d . . P A 1
H3G1 H 1.2605 0.4674 0.6101 0.079 Uiso 0.5 1 calc R U P A 1
H3G2 H 1.2930 0.4996 0.6983 0.079 Uiso 0.5 1 calc R U P A 1
H3G3 H 1.1935 0.5325 0.6567 0.079 Uiso 0.5 1 calc R U P A 1
C3G2 C 1.1840(14) 0.4895(12) 0.6449(10) 0.0530(12) Uani 0.5 1 d . . P A 2
H3G4 H 1.2335 0.4893 0.6060 0.079 Uiso 0.5 1 calc R U P A 2
H3G5 H 1.2437 0.5380 0.6921 0.079 Uiso 0.5 1 calc R U P A 2
H3G6 H 1.1176 0.5139 0.6328 0.079 Uiso 0.5 1 calc R U P A 2
O1H O 0.6669(3) -0.0025(2) 0.59897(16) 0.0164(7) Uani 1 1 d . . . . .
C1H C 0.7422(5) -0.0524(4) 0.6182(3) 0.0223(11) Uani 1 1 d . . . . .
H1H1 H 0.7408 -0.0549 0.6695 0.027 Uiso 1 1 calc R U . . .
H1H2 H 0.8340 -0.0108 0.6160 0.027 Uiso 1 1 calc R U . . .
C2H C 0.6894(5) -0.1647(4) 0.5663(3) 0.0252(11) Uani 1 1 d . . . . .
H2H1 H 0.7512 -0.1960 0.5742 0.030 Uiso 1 1 calc R U . . .
H2H2 H 0.6043 -0.2108 0.5750 0.030 Uiso 1 1 calc R U . . .
O2H O 0.6736(3) -0.1578(2) 0.49274(18) 0.0244(8) Uani 1 1 d . . . . .
C3H C 0.6130(6) -0.2614(4) 0.4376(3) 0.0388(15) Uani 1 1 d . . . . .
H3H1 H 0.6044 -0.2521 0.3884 0.058 Uiso 1 1 calc R U . . .
H3H2 H 0.6671 -0.2995 0.4416 0.058 Uiso 1 1 calc R U . . .
H3H3 H 0.5260 -0.3030 0.4451 0.058 Uiso 1 1 calc R U . . .
O1I O 0.8847(3) 0.1165(3) 0.53196(18) 0.0266(8) Uani 1 1 d . . . . .
H1I H 0.8790 0.1503 0.5729 0.040 Uiso 1 1 calc R U . . .
C1I C 0.9538(5) 0.1908(4) 0.4949(3) 0.0329(13) Uani 1 1 d . . . . .
H1I1 H 0.9639 0.1512 0.4476 0.040 Uiso 1 1 calc R U . . .
H1I2 H 1.0422 0.2403 0.5258 0.040 Uiso 1 1 calc R U . . .
C2I C 0.8810(5) 0.2536(4) 0.4802(3) 0.0349(14) Uani 1 1 d . . . . .
H2I1 H 0.8764 0.2983 0.5272 0.042 Uiso 1 1 calc R U . . .
H2I2 H 0.9247 0.3010 0.4512 0.042 Uiso 1 1 calc R U . . .
O2I O 0.7528(3) 0.1760(2) 0.43935(19) 0.0265(8) Uani 1 1 d . . . . .
C3I C 0.6721(5) 0.2237(4) 0.4167(3) 0.0338(13) Uani 1 1 d . . . . .
H3I1 H 0.5858 0.1671 0.3890 0.051 Uiso 1 1 calc R U . . .
H3I2 H 0.6624 0.2699 0.4603 0.051 Uiso 1 1 calc R U . . .
H3I3 H 0.7130 0.2666 0.3851 0.051 Uiso 1 1 calc R U . . .
O1J O 0.5424(3) -0.0474(2) 0.34859(16) 0.0157(7) Uani 1 1 d . . . . .
C1J C 0.6238(4) -0.0238(4) 0.2985(3) 0.0230(11) Uani 1 1 d . . . . .
H1J1 H 0.6743 0.0549 0.3107 0.028 Uiso 0.9 1 calc R U P B 1
H1J2 H 0.5695 -0.0511 0.2478 0.028 Uiso 0.9 1 calc R U P B 1
H1J3 H 0.6743 0.0549 0.3107 0.028 Uiso 0.1 1 calc R U P C 2
H1J4 H 0.5695 -0.0511 0.2478 0.028 Uiso 0.1 1 calc R U P C 2
C2J C 0.7157(5) -0.0740(4) 0.3017(3) 0.0298(12) Uani 1 1 d . . . . .
H2J1 H 0.6678 -0.1528 0.2793 0.036 Uiso 1 1 calc R U . . .
H2J2 H 0.7840 -0.0459 0.2742 0.036 Uiso 1 1 calc R U . . .
O2J O 0.7743(3) -0.0479(3) 0.37823(19) 0.0272(8) Uani 1 1 d . . . . .
C3J C 0.8750(5) -0.0816(5) 0.3875(3) 0.0425(15) Uani 1 1 d . . . . .
H3J1 H 0.9113 -0.0632 0.4403 0.064 Uiso 1 1 calc R U . . .
H3J2 H 0.9445 -0.0453 0.3638 0.064 Uiso 1 1 calc R U . . .
H3J3 H 0.8388 -0.1593 0.3649 0.064 Uiso 1 1 calc R U . . .
C1K C 0.8676(10) 0.0971(8) 0.1690(6) 0.090(4) Uani 0.9 1 d . . P D 1
C2K C 0.8140(16) 0.1621(12) 0.2149(7) 0.103(5) Uani 0.9 1 d . . P D 1
H2K H 0.7296 0.1587 0.2019 0.124 Uiso 0.9 1 calc R U P D 1
C3K C 0.9037(11) 0.2274(10) 0.2787(8) 0.089(4) Uani 0.9 1 d . . P D 1
H3K H 0.8767 0.2717 0.3119 0.106 Uiso 0.9 1 calc R U P D 1
C4K C 1.0317(12) 0.2388(7) 0.3029(5) 0.090(3) Uani 0.9 1 d . . P D 1
H4K H 1.0836 0.2871 0.3498 0.108 Uiso 0.9 1 calc R U P D 1
C5K C 1.0795(9) 0.1803(7) 0.2584(5) 0.066(2) Uani 0.9 1 d . . P D 1
H5K H 1.1643 0.1845 0.2718 0.079 Uiso 0.9 1 calc R U P D 1
C6K C 0.9854(9) 0.1074(7) 0.1855(5) 0.066(2) Uani 0.9 1 d . . P D 1
H6K H 1.0145 0.0675 0.1503 0.079 Uiso 0.9 1 calc R U P D 1
C7K C 0.7820(10) 0.0259(7) 0.1032(6) 0.097(4) Uani 0.9 1 d . . P D 1
H7K1 H 0.7775 0.0653 0.0681 0.146 Uiso 0.9 1 calc R U P D 1
H7K2 H 0.6948 -0.0104 0.1125 0.146 Uiso 0.9 1 calc R U P D 1
H7K3 H 0.8131 -0.0273 0.0826 0.146 Uiso 0.9 1 calc R U P D 1
C1L C 0.814(4) 0.159(8) 0.228(3) 0.040 Uiso 0.1 1 d D U P E 2
H1L1 H 0.8161 0.2307 0.2349 0.048 Uiso 0.1 1 calc R U P E 2
H1L2 H 0.7759 0.1294 0.2667 0.048 Uiso 0.1 1 calc R U P E 2
Cl1 Cl 0.968(2) 0.1639(19) 0.2284(14) 0.079(6) Uiso 0.1 1 d D . P E 2
Cl2 Cl 0.728(2) 0.0717(17) 0.1388(12) 0.067(5) Uiso 0.1 1 d D . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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
O1 Zr1 O2 96.08(13) . .
O1 Zr1 O1G 95.51(13) . .
O1 Zr1 O1H 92.80(12) . .
O1 Zr1 O1J 92.36(13) . 2_656
O1 Zr1 O3 164.88(11) . .
O2 Zr1 O3 96.45(12) . .
O2 Zr1 O1G 90.99(13) . .
O2 Zr1 O1J 93.59(13) . 2_656
O1G Zr1 O3 92.70(12) . .
O1G Zr1 O1H 84.83(13) . .
O1H Zr1 O3 75.29(12) . .
O1J Zr1 O3 78.45(12) 2_656 .
O1J Zr1 O1G 170.43(12) 2_656 .
O1J Zr1 O1H 89.37(12) 2_656 .
O3 Ca1 O3 79.85(11) . 2_656
O3 Ca1 O2H 128.74(11) . .
O3 Ca1 O2H 81.22(11) 2_656 .
O3 Ca1 O1I 92.78(12) . .
O3 Ca1 O2I 74.92(11) . .
O3 Ca1 O2I 126.76(11) 2_656 .
O3 Ca1 O2J 154.42(11) . .
O3 Ca1 O2J 116.76(12) 2_656 .
O1H Ca1 O3 86.20(11) . 2_656
O1H Ca1 O3 65.66(10) . .
O1H Ca1 O2H 65.92(11) . .
O1H Ca1 O1I 76.28(12) . .
O1H Ca1 O2I 122.36(12) . .
O1H Ca1 O2J 131.01(11) . .
O2H Ca1 O2I 149.08(12) . .
O2H Ca1 O2J 75.23(12) . .
O1I Ca1 O3 162.48(11) . 2_656
O1I Ca1 O2H 91.39(12) . .
O1I Ca1 O2I 65.14(11) . .
O1I Ca1 O2J 76.03(12) . .
O1J Ca1 O3 67.72(11) . 2_656
O1J Ca1 O3 107.79(11) . .
O1J Ca1 O1H 153.92(11) . .
O1J Ca1 O2H 108.07(11) . .
O1J Ca1 O1I 129.80(12) . .
O1J Ca1 O2I 76.59(12) . .
O1J Ca1 O2J 65.74(11) . .
O2J Ca1 O2I 79.50(12) . .
Zr1 O3 Ca1 105.65(12) . .
Zr1 O3 Ca1 103.33(13) . 2_656
Ca1 O3 Ca1 100.15(11) . 2_656
Zr1 O3 H3 115.3 . .
Ca1 O3 H3 115.3 . .
Ca1 O3 H3 115.3 2_656 .
Si1 O1 Zr1 173.9(2) . .
O1 Si1 C1A 110.34(19) . .
O1 Si1 C1B 110.7(2) . .
C1A Si1 C1B 108.7(2) . .
O1 Si1 C1C 110.8(2) . .
C1A Si1 C1C 109.0(2) . .
C1B Si1 C1C 107.2(2) . .
C6A C1A C2A 117.4(4) . .
C6A C1A Si1 121.5(4) . .
C2A C1A Si1 121.0(3) . .
C3A C2A C1A 120.8(4) . .
C3A C2A H2A 119.6 . .
C1A C2A H2A 119.6 . .
C4A C3A C2A 120.5(5) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C3A C4A C5A 120.3(5) . .
C3A C4A H4A 119.9 . .
C5A C4A H4A 119.9 . .
C6A C5A C4A 119.5(5) . .
C6A C5A H5A 120.2 . .
C4A C5A H5A 120.2 . .
C1A C6A C5A 121.5(5) . .
C1A C6A H6A 119.3 . .
C5A C6A H6A 119.3 . .
C6B C1B C2B 116.3(5) . .
C6B C1B Si1 120.7(4) . .
C2B C1B Si1 123.0(4) . .
C1B C2B C3B 122.3(5) . .
C1B C2B H2B 118.9 . .
C3B C2B H2B 118.9 . .
C4B C3B C2B 120.6(5) . .
C4B C3B H3B 119.7 . .
C2B C3B H3B 119.7 . .
C5B C4B C3B 117.6(5) . .
C5B C4B H4B 121.2 . .
C3B C4B H4B 121.2 . .
C4B C5B C6B 121.8(6) . .
C4B C5B H5B 119.1 . .
C6B C5B H5B 119.1 . .
C1B C6B C5B 121.3(5) . .
C1B C6B H6B 119.3 . .
C5B C6B H6B 119.3 . .
C6C C1C C2C 117.6(5) . .
C6C C1C Si1 122.7(4) . .
C2C C1C Si1 119.7(4) . .
C3C C2C C1C 121.2(5) . .
C3C C2C H2C 119.4 . .
C1C C2C H2C 119.4 . .
C4C C3C C2C 120.1(5) . .
C4C C3C H3C 120.0 . .
C2C C3C H3C 120.0 . .
C5C C4C C3C 119.8(5) . .
C5C C4C H4C 120.1 . .
C3C C4C H4C 120.1 . .
C4C C5C C6C 120.1(5) . .
C4C C5C H5C 119.9 . .
C6C C5C H5C 119.9 . .
C1C C6C C5C 121.2(5) . .
C1C C6C H6C 119.4 . .
C5C C6C H6C 119.4 . .
Si2 O2 Zr1 162.3(2) . .
O2 Si2 C1E 112.6(2) . .
O2 Si2 C1F 112.3(2) . .
C1E Si2 C1F 106.5(2) . .
O2 Si2 C1D 107.8(2) . .
C1E Si2 C1D 107.0(2) . .
C1F Si2 C1D 110.6(2) . .
C6D C1D C2D 115.9(5) . .
C6D C1D Si2 120.8(4) . .
C2D C1D Si2 123.2(4) . .
C1D C2D C3D 121.7(6) . .
C1D C2D H2D 119.2 . .
C3D C2D H2D 119.2 . .
C4D C3D C2D 119.7(6) . .
C4D C3D H3D 120.1 . .
C2D C3D H3D 120.1 . .
C3D C4D C5D 120.3(6) . .
C3D C4D H4D 119.9 . .
C5D C4D H4D 119.9 . .
C4D C5D C6D 119.7(6) . .
C4D C5D H5D 120.1 . .
C6D C5D H5D 120.1 . .
C5D C6D C1D 122.6(5) . .
C5D C6D H6D 118.7 . .
C1D C6D H6D 118.7 . .
C2E C1E C6E 115.4(4) . .
C2E C1E Si2 122.5(4) . .
C6E C1E Si2 122.1(4) . .
C1E C2E C3E 122.1(5) . .
C1E C2E H2E 119.0 . .
C3E C2E H2E 119.0 . .
C4E C3E C2E 120.6(5) . .
C4E C3E H3E 119.7 . .
C2E C3E H3E 119.7 . .
C5E C4E C3E 118.8(5) . .
C5E C4E H4E 120.6 . .
C3E C4E H4E 120.6 . .
C6E C5E C4E 120.3(5) . .
C6E C5E H5E 119.8 . .
C4E C5E H5E 119.8 . .
C5E C6E C1E 122.8(5) . .
C5E C6E H6E 118.6 . .
C1E C6E H6E 118.6 . .
C6F C1F C2F 116.9(4) . .
C6F C1F Si2 120.7(3) . .
C2F C1F Si2 122.4(4) . .
C3F C2F C1F 120.8(5) . .
C3F C2F H2F 119.6 . .
C1F C2F H2F 119.6 . .
C4F C3F C2F 121.1(5) . .
C4F C3F H3F 119.5 . .
C2F C3F H3F 119.5 . .
C3F C4F C5F 119.2(5) . .
C3F C4F H4F 120.4 . .
C5F C4F H4F 120.4 . .
C4F C5F C6F 120.0(5) . .
C4F C5F H5F 120.0 . .
C6F C5F H5F 120.0 . .
C5F C6F C1F 122.0(5) . .
C5F C6F H6F 119.0 . .
C1F C6F H6F 119.0 . .
C1G O1G Zr1 129.8(3) . .
O1G C1G C2G 113.5(4) . .
O1G C1G H1G1 108.9 . .
C2G C1G H1G1 108.9 . .
O1G C1G H1G2 108.9 . .
C2G C1G H1G2 108.9 . .
H1G1 C1G H1G2 107.7 . .
O2G C2G C1G 108.9(4) . .
O2G C2G H2G1 109.9 . .
C1G C2G H2G1 109.9 . .
O2G C2G H2G2 109.9 . .
C1G C2G H2G2 109.9 . .
H2G1 C2G H2G2 108.3 . .
C3G1 O2G C2G 115.3(8) . .
C2G O2G C3G2 106.4(7) . .
O2G C3G1 H3G1 109.5 . .
O2G C3G1 H3G2 109.5 . .
H3G1 C3G1 H3G2 109.5 . .
O2G C3G1 H3G3 109.5 . .
H3G1 C3G1 H3G3 109.5 . .
H3G2 C3G1 H3G3 109.5 . .
O2G C3G2 H3G4 109.5 . .
O2G C3G2 H3G5 109.5 . .
H3G4 C3G2 H3G5 109.5 . .
O2G C3G2 H3G6 109.5 . .
H3G4 C3G2 H3G6 109.5 . .
H3G5 C3G2 H3G6 109.5 . .
C1H O1H Zr1 128.6(3) . .
C1H O1H Ca1 112.8(3) . .
Zr1 O1H Ca1 108.20(13) . .
O1H C1H C2H 110.1(4) . .
O1H C1H H1H1 109.6 . .
C2H C1H H1H1 109.6 . .
O1H C1H H1H2 109.6 . .
C2H C1H H1H2 109.6 . .
H1H1 C1H H1H2 108.2 . .
O2H C2H C1H 107.2(4) . .
O2H C2H H2H1 110.3 . .
C1H C2H H2H1 110.3 . .
O2H C2H H2H2 110.3 . .
C1H C2H H2H2 110.3 . .
H2H1 C2H H2H2 108.5 . .
C2H O2H C3H 112.8(4) . .
C2H O2H Ca1 118.6(3) . .
C3H O2H Ca1 122.5(3) . .
O2H C3H H3H1 109.5 . .
O2H C3H H3H2 109.5 . .
H3H1 C3H H3H2 109.5 . .
O2H C3H H3H3 109.5 . .
H3H1 C3H H3H3 109.5 . .
H3H2 C3H H3H3 109.5 . .
C1I O1I Ca1 115.1(3) . .
C1I O1I H1I 109.5 . .
Ca1 O1I H1I 101.4 . .
O1I C1I C2I 110.3(4) . .
O1I C1I H1I1 109.6 . .
C2I C1I H1I1 109.6 . .
O1I C1I H1I2 109.6 . .
C2I C1I H1I2 109.6 . .
H1I1 C1I H1I2 108.1 . .
O2I C2I C1I 105.8(4) . .
O2I C2I H2I1 110.6 . .
C1I C2I H2I1 110.6 . .
O2I C2I H2I2 110.6 . .
C1I C2I H2I2 110.6 . .
H2I1 C2I H2I2 108.7 . .
C2I O2I C3I 112.9(4) . .
C2I O2I Ca1 117.3(3) . .
C3I O2I Ca1 120.9(3) . .
O2I C3I H3I1 109.5 . .
O2I C3I H3I2 109.5 . .
H3I1 C3I H3I2 109.5 . .
O2I C3I H3I3 109.5 . .
H3I1 C3I H3I3 109.5 . .
H3I2 C3I H3I3 109.5 . .
C1J O1J Zr1 134.2(3) . 2_656
C1J O1J Ca1 115.1(3) . .
Zr1 O1J Ca1 109.98(13) 2_656 .
O1J C1J C2J 110.5(4) . .
O1J C1J H1J1 109.6 . .
C2J C1J H1J1 109.6 . .
O1J C1J H1J2 109.6 . .
C2J C1J H1J2 109.6 . .
H1J1 C1J H1J2 108.1 . .
O1J C1J H1J3 109.6 . .
C2J C1J H1J3 109.6 . .
O1J C1J H1J4 109.6 . .
C2J C1J H1J4 109.6 . .
H1J3 C1J H1J4 108.1 . .
O2J C2J C1J 107.3(4) . .
O2J C2J H2J1 110.3 . .
C1J C2J H2J1 110.3 . .
O2J C2J H2J2 110.3 . .
C1J C2J H2J2 110.3 . .
H2J1 C2J H2J2 108.5 . .
C3J O2J C2J 112.2(4) . .
C3J O2J Ca1 127.8(3) . .
C2J O2J Ca1 117.7(3) . .
O2J C3J H3J1 109.5 . .
O2J C3J H3J2 109.5 . .
H3J1 C3J H3J2 109.5 . .
O2J C3J H3J3 109.5 . .
H3J1 C3J H3J3 109.5 . .
H3J2 C3J H3J3 109.5 . .
C6K C1K C7K 121.6(14) . .
C6K C1K C2K 124.2(11) . .
C7K C1K C2K 114.1(12) . .
C3K C2K C1K 109.8(13) . .
C3K C2K H2K 125.1 . .
C1K C2K H2K 125.1 . .
C2K C3K C4K 129.3(13) . .
C2K C3K H3K 115.3 . .
C4K C3K H3K 115.3 . .
C5K C4K C3K 119.4(10) . .
C5K C4K H4K 120.3 . .
C3K C4K H4K 120.3 . .
C4K C5K C6K 114.0(9) . .
C4K C5K H5K 123.0 . .
C6K C5K H5K 123.0 . .
C1K C6K C5K 123.0(10) . .
C1K C6K H6K 118.5 . .
C5K C6K H6K 118.5 . .
C1K C7K H7K1 109.5 . .
C1K C7K H7K2 109.5 . .
H7K1 C7K H7K2 109.5 . .
C1K C7K H7K3 109.5 . .
H7K1 C7K H7K3 109.5 . .
H7K2 C7K H7K3 109.5 . .
Cl1 C1L Cl2 101(2) . .
Cl1 C1L H1L1 111.5 . .
Cl2 C1L H1L1 111.5 . .
Cl1 C1L H1L2 111.5 . .
Cl2 C1L H1L2 111.5 . .
H1L1 C1L H1L2 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.002(3) .
Zr1 O2 2.045(3) .
Zr1 O3 2.181(3) .
Zr1 O1G 2.098(3) .
Zr1 O1H 2.116(3) .
Zr1 O1J 2.087(3) 2_656
Ca1 O3 2.426(3) .
Ca1 O3 2.472(3) 2_656
Ca1 O1H 2.415(3) .
Ca1 O1I 2.450(4) .
Ca1 O1J 2.371(3) .
Ca1 O2H 2.475(3) .
Ca1 O2I 2.564(4) .
Ca1 O2J 2.514(3) .
O3 H3 0.8400 .
O1 Si1 1.616(3) .
Si1 C1A 1.875(5) .
Si1 C1B 1.879(5) .
Si1 C1C 1.880(5) .
C1A C6A 1.389(6) .
C1A C2A 1.413(7) .
C2A C3A 1.387(7) .
C2A H2A 0.9500 .
C3A C4A 1.363(7) .
C3A H3A 0.9500 .
C4A C5A 1.392(7) .
C4A H4A 0.9500 .
C5A C6A 1.391(7) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C6B 1.369(7) .
C1B C2B 1.380(7) .
C2B C3B 1.383(7) .
C2B H2B 0.9500 .
C3B C4B 1.368(8) .
C3B H3B 0.9500 .
C4B C5B 1.360(8) .
C4B H4B 0.9500 .
C5B C6B 1.389(8) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C6C 1.380(7) .
C1C C2C 1.388(7) .
C2C C3C 1.381(7) .
C2C H2C 0.9500 .
C3C C4C 1.375(8) .
C3C H3C 0.9500 .
C4C C5C 1.361(8) .
C4C H4C 0.9500 .
C5C C6C 1.391(7) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
O2 Si2 1.613(3) .
Si2 C1E 1.874(5) .
Si2 C1F 1.879(5) .
Si2 C1D 1.888(5) .
C1D C6D 1.390(7) .
C1D C2D 1.391(7) .
C2D C3D 1.403(8) .
C2D H2D 0.9500 .
C3D C4D 1.360(9) .
C3D H3D 0.9500 .
C4D C5D 1.364(8) .
C4D H4D 0.9500 .
C5D C6D 1.384(7) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C2E 1.391(6) .
C1E C6E 1.416(7) .
C2E C3E 1.395(7) .
C2E H2E 0.9500 .
C3E C4E 1.387(7) .
C3E H3E 0.9500 .
C4E C5E 1.377(8) .
C4E H4E 0.9500 .
C5E C6E 1.377(7) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C6F 1.394(7) .
C1F C2F 1.405(6) .
C2F C3F 1.388(7) .
C2F H2F 0.9500 .
C3F C4F 1.375(7) .
C3F H3F 0.9500 .
C4F C5F 1.384(7) .
C4F H4F 0.9500 .
C5F C6F 1.388(7) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
O1G C1G 1.407(5) .
C1G C2G 1.499(7) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C2G O2G 1.437(6) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
O2G C3G1 1.419(15) .
O2G C3G2 1.486(16) .
C3G1 H3G1 0.9800 .
C3G1 H3G2 0.9800 .
C3G1 H3G3 0.9800 .
C3G2 H3G4 0.9800 .
C3G2 H3G5 0.9800 .
C3G2 H3G6 0.9800 .
O1H C1H 1.388(5) .
C1H C2H 1.508(6) .
C1H H1H1 0.9900 .
C1H H1H2 0.9900 .
C2H O2H 1.430(6) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O2H C3H 1.440(5) .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
O1I C1I 1.433(6) .
O1I H1I 0.8400 .
C1I C2I 1.496(7) .
C1I H1I1 0.9900 .
C1I H1I2 0.9900 .
C2I O2I 1.431(6) .
C2I H2I1 0.9900 .
C2I H2I2 0.9900 .
O2I C3I 1.433(6) .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
O1J C1J 1.407(5) .
O1J Zr1 2.087(3) 2_656
C1J C2J 1.491(6) .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
C1J H1J3 0.9900 .
C1J H1J4 0.9900 .
C2J O2J 1.438(6) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
O2J C3J 1.423(6) .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
C1K C6K 1.289(12) .
C1K C7K 1.385(12) .
C1K C2K 1.478(16) .
C2K C3K 1.361(16) .
C2K H2K 0.9500 .
C3K C4K 1.419(14) .
C3K H3K 0.9500 .
C4K C5K 1.356(13) .
C4K H4K 0.9500 .
C5K C6K 1.515(13) .
C5K H5K 0.9500 .
C6K H6K 0.9500 .
C7K H7K1 0.9800 .
C7K H7K2 0.9800 .
C7K H7K3 0.9800 .
C1L Cl1 1.74(2) .
C1L Cl2 1.76(2) .
C1L H1L1 0.9900 .
C1L H1L2 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
O1I H1I O1G 0.84 1.75 2.585(5) 175.0
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
O1 Si1 C1A C6A -14.5(4) .
C1B Si1 C1A C6A -136.1(4) .
C1C Si1 C1A C6A 107.4(4) .
O1 Si1 C1A C2A 167.5(3) .
C1B Si1 C1A C2A 45.9(4) .
C1C Si1 C1A C2A -70.6(4) .
C6A C1A C2A C3A -1.9(7) .
Si1 C1A C2A C3A 176.2(4) .
C1A C2A C3A C4A 1.0(7) .
C2A C3A C4A C5A 0.7(7) .
C3A C4A C5A C6A -1.5(7) .
C2A C1A C6A C5A 1.2(7) .
Si1 C1A C6A C5A -176.9(4) .
C4A C5A C6A C1A 0.4(7) .
O1 Si1 C1B C6B -34.8(6) .
C1A Si1 C1B C6B 86.6(5) .
C1C Si1 C1B C6B -155.7(5) .
O1 Si1 C1B C2B 145.6(4) .
C1A Si1 C1B C2B -93.0(4) .
C1C Si1 C1B C2B 24.7(5) .
C6B C1B C2B C3B -0.8(8) .
Si1 C1B C2B C3B 178.8(4) .
C1B C2B C3B C4B -1.3(8) .
C2B C3B C4B C5B 2.3(9) .
C3B C4B C5B C6B -1.4(11) .
C2B C1B C6B C5B 1.8(10) .
Si1 C1B C6B C5B -177.8(6) .
C4B C5B C6B C1B -0.8(12) .
O1 Si1 C1C C6C 138.0(4) .
C1A Si1 C1C C6C 16.4(5) .
C1B Si1 C1C C6C -101.1(4) .
O1 Si1 C1C C2C -43.2(4) .
C1A Si1 C1C C2C -164.8(4) .
C1B Si1 C1C C2C 77.7(4) .
C6C C1C C2C C3C 1.1(7) .
Si1 C1C C2C C3C -177.8(4) .
C1C C2C C3C C4C -0.2(8) .
C2C C3C C4C C5C 0.4(9) .
C3C C4C C5C C6C -1.4(9) .
C2C C1C C6C C5C -2.1(8) .
Si1 C1C C6C C5C 176.7(4) .
C4C C5C C6C C1C 2.3(8) .
Zr1 O2 Si2 C1E -155.3(6) .
Zr1 O2 Si2 C1F -35.1(7) .
Zr1 O2 Si2 C1D 87.0(7) .
O2 Si2 C1D C6D -50.6(5) .
C1E Si2 C1D C6D -171.9(4) .
C1F Si2 C1D C6D 72.5(4) .
O2 Si2 C1D C2D 125.3(4) .
C1E Si2 C1D C2D 4.0(5) .
C1F Si2 C1D C2D -111.5(5) .
C6D C1D C2D C3D 2.1(8) .
Si2 C1D C2D C3D -174.0(4) .
C1D C2D C3D C4D -3.2(9) .
C2D C3D C4D C5D 1.7(10) .
C3D C4D C5D C6D 0.7(10) .
C4D C5D C6D C1D -1.7(9) .
C2D C1D C6D C5D 0.3(8) .
Si2 C1D C6D C5D 176.6(5) .
O2 Si2 C1E C2E 129.7(4) .
C1F Si2 C1E C2E 6.3(5) .
C1D Si2 C1E C2E -112.0(4) .
O2 Si2 C1E C6E -51.2(5) .
C1F Si2 C1E C6E -174.7(4) .
C1D Si2 C1E C6E 67.1(4) .
C6E C1E C2E C3E -0.7(7) .
Si2 C1E C2E C3E 178.4(4) .
C1E C2E C3E C4E 0.7(8) .
C2E C3E C4E C5E -0.1(8) .
C3E C4E C5E C6E -0.5(9) .
C4E C5E C6E C1E 0.6(9) .
C2E C1E C6E C5E 0.1(8) .
Si2 C1E C6E C5E -179.1(4) .
O2 Si2 C1F C6F -39.0(5) .
C1E Si2 C1F C6F 84.6(4) .
C1D Si2 C1F C6F -159.5(4) .
O2 Si2 C1F C2F 143.5(4) .
C1E Si2 C1F C2F -92.8(4) .
C1D Si2 C1F C2F 23.0(5) .
C6F C1F C2F C3F 1.0(7) .
Si2 C1F C2F C3F 178.6(4) .
C1F C2F C3F C4F -1.0(8) .
C2F C3F C4F C5F 0.2(8) .
C3F C4F C5F C6F 0.5(8) .
C4F C5F C6F C1F -0.5(8) .
C2F C1F C6F C5F -0.3(8) .
Si2 C1F C6F C5F -177.8(4) .
Zr1 O1G C1G C2G -126.6(4) .
O1G C1G C2G O2G -78.2(5) .
C1G C2G O2G C3G1 -163.6(8) .
C1G C2G O2G C3G2 173.6(7) .
Zr1 O1H C1H C2H 163.2(3) .
Ca1 O1H C1H C2H -56.5(4) .
O1H C1H C2H O2H 50.1(5) .
C1H C2H O2H C3H -175.0(4) .
C1H C2H O2H Ca1 -21.8(5) .
Ca1 O1I C1I C2I 51.8(5) .
O1I C1I C2I O2I -55.9(6) .
C1I C2I O2I C3I -176.3(4) .
C1I C2I O2I Ca1 35.9(5) .
Zr1 O1J C1J C2J -113.8(4) 2_656
Ca1 O1J C1J C2J 55.3(4) .
O1J C1J C2J O2J -48.6(5) .
C1J C2J O2J C3J -173.4(4) .
C1J C2J O2J Ca1 22.5(5) .
C6K C1K C2K C3K -4.5(16) .
C7K C1K C2K C3K 178.6(9) .
C1K C2K C3K C4K 0.6(17) .
C2K C3K C4K C5K 1.3(17) .
C3K C4K C5K C6K 0.2(12) .
C7K C1K C6K C5K -176.9(8) .
C2K C1K C6K C5K 6.4(15) .
C4K C5K C6K C1K -4.0(13) .
