#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:57:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179548 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501741.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_4501741
loop_
_publ_author_name
'Clark, Thomas E.'
'Martin, Adam'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Su, Dian'
'Rohrs, Henry W.'
'Gross, Michael L.'
'Raston, Colin L.'
_publ_section_title
;
 Layered Calcium Structures of p-Phosphonic Acid O-Methyl-Calix[6]arene.
;
_journal_issue                   7
_journal_name_full               'Crystal growth & design'
_journal_page_first              3211
_journal_page_last               3217
_journal_paper_doi               10.1021/cg1003484
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C48 H48 O24 P6 6-, 3Ca 2+, 28(H2 O)'
_chemical_formula_sum            'C48 H104 Ca3 O52 P6'
_chemical_formula_weight         1819.37
_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                110.878(3)
_cell_angle_beta                 95.287(2)
_cell_angle_gamma                99.200(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0340(4)
_cell_length_b                   16.2130(5)
_cell_length_c                   19.4062(6)
_cell_measurement_reflns_used    11445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.06
_cell_measurement_theta_min      2.98
_cell_volume                     4019.0(2)
_computing_cell_refinement
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42363
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         14088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                8081
_reflns_number_total             14088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1003484_si_003.cif
_cod_data_source_block           Complex5c
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4501741
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.60245(4) 0.42051(4) 0.40105(4) 0.01951(15) Uani 1 1 d .
O01W O 0.59507(15) 0.26723(13) 0.31559(12) 0.0257(5) Uani 1 1 d .
H011 H 0.5816 0.2248 0.3314 0.038 Uiso 1 1 d .
H012 H 0.6410 0.2573 0.2900 0.038 Uiso 1 1 d .
O02W O 0.71268(15) 0.37461(14) 0.47497(12) 0.0272(5) Uani 1 1 d .
H021 H 0.7297 0.3953 0.5221 0.041 Uiso 1 1 d .
H022 H 0.7524 0.3424 0.4550 0.041 Uiso 1 1 d .
O03W O 0.73312(15) 0.46891(15) 0.34796(12) 0.0321(6) Uani 1 1 d .
H031 H 0.7273 0.4729 0.3054 0.048 Uiso 1 1 d .
H032 H 0.7937 0.4784 0.3646 0.048 Uiso 1 1 d .
O04W O 0.51419(14) 0.41149(14) 0.28804(11) 0.0254(5) Uani 1 1 d .
H041 H 0.4579 0.4245 0.2892 0.038 Uiso 1 1 d .
H042 H 0.5174 0.3787 0.2434 0.038 Uiso 1 1 d .
Ca2 Ca -0.09333(4) 0.10190(4) 0.09924(4) 0.01881(15) Uani 1 1 d .
O05W O -0.07847(15) 0.25357(13) 0.17979(12) 0.0252(5) Uani 1 1 d .
H051 H -0.0655 0.2990 0.1676 0.038 Uiso 1 1 d .
H052 H -0.1231 0.2611 0.2069 0.038 Uiso 1 1 d .
O06W O -0.02172(15) 0.08645(14) 0.20676(12) 0.0269(5) Uani 1 1 d .
H061 H 0.0217 0.0551 0.2055 0.040 Uiso 1 1 d .
H062 H -0.0287 0.1122 0.2520 0.040 Uiso 1 1 d .
O07W O -0.23439(14) 0.06762(14) 0.15786(12) 0.0258(5) Uani 1 1 d .
H071 H -0.2263 0.0376 0.1852 0.039 Uiso 1 1 d .
H072 H -0.2893 0.0441 0.1294 0.039 Uiso 1 1 d .
O08W O -0.22958(15) 0.11427(15) 0.02481(12) 0.0298(6) Uani 1 1 d .
H081 H -0.2332 0.1071 -0.0210 0.045 Uiso 1 1 d .
H082 H -0.2691 0.1472 0.0439 0.045 Uiso 1 1 d .
Ca3 Ca 0.23896(4) 0.19053(4) 0.17918(3) 0.02007(15) Uani 1 1 d .
O09W O 0.31593(14) 0.31063(13) 0.14675(12) 0.0240(5) Uani 1 1 d .
H091 H 0.3177 0.3638 0.1772 0.036 Uiso 1 1 d .
H092 H 0.3735 0.3066 0.1376 0.036 Uiso 1 1 d .
O10W O 0.29068(14) 0.10136(14) 0.06772(12) 0.0282(5) Uani 1 1 d .
H101 H 0.3467 0.1035 0.0544 0.042 Uiso 1 1 d .
H102 H 0.2475 0.0821 0.0288 0.042 Uiso 1 1 d .
O11W O 0.41941(14) 0.17605(13) 0.20476(11) 0.0269(5) Uani 1 1 d .
H111 H 0.4620 0.2111 0.2420 0.040 Uiso 1 1 d .
H112 H 0.4418 0.1738 0.1651 0.040 Uiso 1 1 d .
O12W O 0.30876(15) 0.28758(13) 0.30784(11) 0.0251(5) Uani 1 1 d .
H121 H 0.3632 0.2939 0.3343 0.038 Uiso 1 1 d .
H122 H 0.2965 0.3396 0.3158 0.038 Uiso 1 1 d .
O13W O 0.12979(14) 0.28307(14) 0.23670(12) 0.0289(5) Uani 1 1 d .
H131 H 0.1388 0.3198 0.2819 0.043 Uiso 1 1 d .
H132 H 0.0698 0.2734 0.2186 0.043 Uiso 1 1 d .
O14W O 0.76936(15) 0.39719(15) 0.09714(12) 0.0295(6) Uani 1 1 d .
H141 H 0.7474 0.4380 0.1288 0.044 Uiso 1 1 d .
H142 H 0.7663 0.4063 0.0566 0.044 Uiso 1 1 d .
O15W O 0.56661(14) -0.00235(13) 0.08408(12) 0.0256(5) Uani 1 1 d .
H151 H 0.5514 0.0442 0.0792 0.038 Uiso 1 1 d .
H152 H 0.5498 -0.0462 0.0421 0.038 Uiso 1 1 d .
O16W O 0.82255(14) 0.59887(13) 0.60946(11) 0.0231(5) Uani 1 1 d .
H161 H 0.8095 0.5474 0.6126 0.035 Uiso 1 1 d .
H162 H 0.8772 0.6044 0.5942 0.035 Uiso 1 1 d .
O17W O 0.92859(14) 0.50297(13) 0.40977(12) 0.0257(5) Uani 1 1 d .
H171 H 0.9425 0.4575 0.4175 0.039 Uiso 1 1 d .
H172 H 0.9456 0.5488 0.4504 0.039 Uiso 1 1 d .
O18W O 0.77027(14) 0.24091(14) 0.26281(11) 0.0291(6) Uani 1 1 d .
H181 H 0.7996 0.2498 0.3059 0.044 Uiso 1 1 d .
H182 H 0.7607 0.1849 0.2362 0.044 Uiso 1 1 d .
O19W O 0.26466(15) -0.09469(15) 0.60887(13) 0.0309(6) Uani 1 1 d .
H191 H 0.2285 -0.1457 0.6005 0.046 Uiso 1 1 d .
H192 H 0.2665 -0.0880 0.5675 0.046 Uiso 1 1 d .
O20W O -0.03791(15) 0.40572(14) 0.15616(12) 0.0279(6) Uani 1 1 d .
H201 H -0.0924 0.4167 0.1431 0.042 Uiso 1 1 d .
H202 H -0.0128 0.4451 0.1992 0.042 Uiso 1 1 d .
O21W O -0.21950(16) -0.01825(15) 0.25230(13) 0.0364(6) Uani 1 1 d .
H211 H -0.1670 -0.0382 0.2507 0.055 Uiso 1 1 d .
H212 H -0.2158 0.0224 0.2953 0.055 Uiso 1 1 d .
O22W O 0.17057(15) 0.19441(14) 0.36574(12) 0.0278(5) Uani 1 1 d .
H221 H 0.1744 0.1461 0.3306 0.042 Uiso 1 1 d .
H222 H 0.2034 0.2388 0.3588 0.042 Uiso 1 1 d .
O23W O 0.03857(15) 0.51897(15) 0.29753(12) 0.0315(6) Uani 1 1 d .
H231 H 0.0993 0.5280 0.3134 0.047 Uiso 1 1 d .
H232 H 0.0079 0.5255 0.3342 0.047 Uiso 1 1 d .
O24W O 0.44037(15) 0.00492(14) 0.19217(12) 0.0296(6) Uani 1 1 d .
H241 H 0.4285 0.0558 0.1953 0.044 Uiso 1 1 d .
H242 H 0.4799 -0.0092 0.1613 0.044 Uiso 1 1 d .
O25W O 0.67220(16) 0.47673(15) 0.20335(13) 0.0389(6) Uani 1 1 d .
H251 H 0.6515 0.5237 0.2272 0.058 Uiso 1 1 d .
H252 H 0.6261 0.4310 0.1926 0.058 Uiso 1 1 d .
O26W O 0.54863(15) 0.10823(15) 0.34351(13) 0.0330(6) Uani 1 1 d .
H261 H 0.5233 0.0690 0.3005 0.050 Uiso 1 1 d .
H262 H 0.6032 0.0971 0.3564 0.050 Uiso 1 1 d .
O27W O -0.06312(17) -0.09903(16) 0.24435(14) 0.0419(7) Uani 1 1 d .
H271 H -0.0608 -0.1454 0.2548 0.063 Uiso 1 1 d .
H272 H -0.0225 -0.0961 0.2150 0.063 Uiso 1 1 d .
O28W O 0.57881(17) 0.61105(16) 0.26105(14) 0.0406(7) Uani 1 1 d .
H281 H 0.5357 0.5992 0.2861 0.061 Uiso 1 1 d .
H282 H 0.5689 0.6564 0.2512 0.061 Uiso 1 1 d .
O1 O -0.04261(14) -0.25134(13) 0.27729(11) 0.0202(5) Uani 1 1 d .
C10 C -0.0809(2) -0.3407(2) 0.22063(18) 0.0307(9) Uani 1 1 d .
H10A H -0.0956 -0.3360 0.1720 0.046 Uiso 1 1 calc R
H10B H -0.1407 -0.3682 0.2332 0.046 Uiso 1 1 calc R
H1OC H -0.0321 -0.3782 0.2184 0.046 Uiso 1 1 calc R
C11 C -0.0194(2) -0.25156(19) 0.34845(17) 0.0188(7) Uani 1 1 d .
C12 C 0.0736(2) -0.26168(19) 0.37105(17) 0.0173(7) Uani 1 1 d .
C13 C 0.0939(2) -0.26566(18) 0.44101(17) 0.0186(7) Uani 1 1 d .
H13 H 0.1562 -0.2746 0.4568 0.022 Uiso 1 1 calc R
C14 C 0.0243(2) -0.25677(19) 0.48857(17) 0.0187(7) Uani 1 1 d .
C15 C -0.0663(2) -0.24229(19) 0.46574(17) 0.0193(7) Uani 1 1 d .
H15 H -0.1130 -0.2343 0.4988 0.023 Uiso 1 1 calc R
C16 C -0.0900(2) -0.23917(19) 0.39601(18) 0.0205(8) Uani 1 1 d .
P1 P 0.04962(6) -0.27632(5) 0.57364(5) 0.01919(19) Uani 1 1 d .
O11 O 0.01276(14) -0.20213(14) 0.63721(12) 0.0248(5) Uani 1 1 d .
H11 H -0.0483 -0.2093 0.6273 0.037 Uiso 1 1 calc R
O12 O -0.00711(14) -0.36944(13) 0.56082(11) 0.0221(5) Uani 1 1 d .
O13 O 0.15908(14) -0.26082(13) 0.59492(11) 0.0224(5) Uani 1 1 d .
C1 C 0.1512(2) -0.26696(19) 0.32209(16) 0.0174(7) Uani 1 1 d .
H1A H 0.1216 -0.3058 0.2699 0.021 Uiso 1 1 calc R
H1B H 0.2019 -0.2952 0.3383 0.021 Uiso 1 1 calc R
O2 O 0.29064(14) -0.13963(13) 0.44659(11) 0.0191(5) Uani 1 1 d .
C20 C 0.3740(2) -0.1815(2) 0.44471(17) 0.0249(8) Uani 1 1 d .
H20A H 0.3837 -0.1969 0.4890 0.037 Uiso 1 1 calc R
H20B H 0.4325 -0.1396 0.4443 0.037 Uiso 1 1 calc R
H20C H 0.3627 -0.2365 0.3996 0.037 Uiso 1 1 calc R
C21 C 0.2690(2) -0.1149(2) 0.38611(17) 0.0178(7) Uani 1 1 d .
C22 C 0.3126(2) -0.0295(2) 0.38999(17) 0.0180(7) Uani 1 1 d .
C23 C 0.2847(2) -0.00364(19) 0.33115(16) 0.0173(7) Uani 1 1 d .
H23 H 0.3144 0.0541 0.3327 0.021 Uiso 1 1 calc R
C24 C 0.2149(2) -0.0601(2) 0.27056(17) 0.0169(7) Uani 1 1 d .
C25 C 0.1724(2) -0.1456(2) 0.26840(17) 0.0183(7) Uani 1 1 d .
H25 H 0.1242 -0.1846 0.2271 0.022 Uiso 1 1 calc R
C26 C 0.1990(2) -0.17446(19) 0.32511(17) 0.0166(7) Uani 1 1 d .
P2 P 0.18433(6) -0.02656(5) 0.19416(5) 0.01854(19) Uani 1 1 d .
O21 O 0.25286(14) -0.06485(14) 0.13502(11) 0.0224(5) Uani 1 1 d .
H21 H 0.3117 -0.0428 0.1547 0.034 Uiso 1 1 calc R
O22 O 0.08152(14) -0.07336(15) 0.15563(12) 0.0282(6) Uani 1 1 d .
O23 O 0.20480(16) 0.07439(14) 0.22272(12) 0.0290(6) Uani 1 1 d .
C2 C 0.3864(2) 0.03635(19) 0.45645(17) 0.0199(7) Uani 1 1 d .
H2A H 0.4501 0.0481 0.4400 0.024 Uiso 1 1 calc R
H2B H 0.3955 0.0088 0.4940 0.024 Uiso 1 1 calc R
O3 O 0.24121(14) 0.05392(14) 0.54870(12) 0.0235(5) Uani 1 1 d .
C30 C 0.1414(2) 0.0161(2) 0.51029(19) 0.0314(9) Uani 1 1 d .
H30A H 0.1161 -0.0382 0.5197 0.047 Uiso 1 1 calc R
H30B H 0.1399 0.0003 0.4565 0.047 Uiso 1 1 calc R
H3OC H 0.1007 0.0606 0.5287 0.047 Uiso 1 1 calc R
C31 C 0.2831(2) 0.1314(2) 0.53828(17) 0.0193(7) Uani 1 1 d .
C32 C 0.2584(2) 0.2137(2) 0.57669(17) 0.0185(7) Uani 1 1 d .
C33 C 0.3004(2) 0.2889(2) 0.56298(16) 0.0190(7) Uani 1 1 d .
H33 H 0.2839 0.3454 0.5883 0.023 Uiso 1 1 calc R
C34 C 0.3660(2) 0.2827(2) 0.51293(17) 0.0182(7) Uani 1 1 d .
C35 C 0.3945(2) 0.20141(19) 0.47923(17) 0.0171(7) Uani 1 1 d .
H35 H 0.4416 0.1978 0.4467 0.020 Uiso 1 1 calc R
C36 C 0.3548(2) 0.12504(19) 0.49247(16) 0.0163(7) Uani 1 1 d .
P3 P 0.41568(6) 0.38024(5) 0.49426(5) 0.01751(18) Uani 1 1 d .
O31 O 0.32986(14) 0.43211(13) 0.48925(11) 0.0224(5) Uani 1 1 d .
H31 H 0.2918 0.4037 0.4485 0.034 Uiso 1 1 calc R
O32 O 0.48266(14) 0.45049(13) 0.56293(11) 0.0214(5) Uani 1 1 d .
O33 O 0.45970(14) 0.34960(13) 0.42419(11) 0.0222(5) Uani 1 1 d .
C3 C 0.1881(2) 0.2242(2) 0.63195(17) 0.0206(8) Uani 1 1 d .
H3A H 0.2184 0.2759 0.6787 0.025 Uiso 1 1 calc R
H3B H 0.1769 0.1693 0.6440 0.025 Uiso 1 1 calc R
O4 O 0.54764(14) 0.75638(14) 0.22551(12) 0.0223(5) Uani 1 1 d .
C40 C 0.5865(2) 0.8461(2) 0.28230(18) 0.0315(9) Uani 1 1 d .
H40A H 0.6024 0.8414 0.3308 0.047 Uiso 1 1 calc R
H40B H 0.5375 0.8835 0.2852 0.047 Uiso 1 1 calc R
H4OC H 0.6458 0.8737 0.2691 0.047 Uiso 1 1 calc R
C41 C 0.5245(2) 0.75597(19) 0.15399(17) 0.0185(7) Uani 1 1 d .
C42 C 0.4322(2) 0.76822(19) 0.13229(17) 0.0175(7) Uani 1 1 d .
C43 C 0.4109(2) 0.76921(18) 0.06154(17) 0.0178(7) Uani 1 1 d .
H43 H 0.3493 0.7800 0.0463 0.021 Uiso 1 1 calc R
C44 C 0.4782(2) 0.75461(19) 0.01239(17) 0.0181(7) Uani 1 1 d .
C45 C 0.5680(2) 0.73802(19) 0.03451(18) 0.0199(7) Uani 1 1 d .
H45 H 0.6129 0.7259 0.0002 0.024 Uiso 1 1 calc R
C46 C 0.5932(2) 0.73886(19) 0.10570(17) 0.0187(7) Uani 1 1 d .
P4 P 0.45304(6) 0.76317(5) -0.07703(5) 0.02025(19) Uani 1 1 d .
O41 O 0.33885(14) 0.75822(13) -0.09152(12) 0.0235(5) Uani 1 1 d .
H41 H 0.3086 0.7087 -0.0923 0.035 Uiso 1 1 calc R
O42 O 0.50237(14) 0.85664(14) -0.07005(12) 0.0248(5) Uani 1 1 d .
O43 O 0.48161(14) 0.68621(14) -0.13631(12) 0.0263(5) Uani 1 1 d .
C4 C 0.3545(2) 0.77549(19) 0.18200(17) 0.0189(7) Uani 1 1 d .
H4A H 0.3046 0.8046 0.1659 0.023 Uiso 1 1 calc R
H4B H 0.3847 0.8141 0.2341 0.023 Uiso 1 1 calc R
O5 O 0.21280(14) 0.64879(13) 0.05802(11) 0.0199(5) Uani 1 1 d .
C50 C 0.1266(2) 0.6876(2) 0.05934(18) 0.0257(8) Uani 1 1 d .
H50A H 0.1159 0.7029 0.0151 0.039 Uiso 1 1 calc R
H50B H 0.1359 0.7423 0.1045 0.039 Uiso 1 1 calc R
H5OC H 0.0696 0.6438 0.0592 0.039 Uiso 1 1 calc R
C51 C 0.2350(2) 0.6241(2) 0.11853(17) 0.0172(7) Uani 1 1 d .
C52 C 0.1912(2) 0.5387(2) 0.11565(17) 0.0183(7) Uani 1 1 d .
C53 C 0.2175(2) 0.5146(2) 0.17540(17) 0.0191(7) Uani 1 1 d .
H53 H 0.1873 0.4574 0.1746 0.023 Uiso 1 1 calc R
C54 C 0.2864(2) 0.5718(2) 0.23595(17) 0.0176(7) Uani 1 1 d .
C55 C 0.3311(2) 0.65590(19) 0.23691(17) 0.0165(7) Uani 1 1 d .
H55 H 0.3798 0.6948 0.2779 0.020 Uiso 1 1 calc R
C56 C 0.3055(2) 0.6837(2) 0.17900(17) 0.0175(7) Uani 1 1 d .
P5 P 0.31578(6) 0.53865(5) 0.31382(5) 0.01744(19) Uani 1 1 d .
O51 O 0.41803(14) 0.60349(13) 0.35296(12) 0.0228(5) Uani 1 1 d .
H51 H 0.4446 0.5858 0.3842 0.034 Uiso 1 1 calc R
O52 O 0.24064(14) 0.55653(13) 0.36518(11) 0.0213(5) Uani 1 1 d .
O53 O 0.32753(14) 0.44183(13) 0.28324(11) 0.0219(5) Uani 1 1 d .
C5 C 0.1182(2) 0.47251(18) 0.04813(16) 0.0184(7) Uani 1 1 d .
H5A H 0.0538 0.4613 0.0638 0.022 Uiso 1 1 calc R
H5B H 0.1106 0.5001 0.0104 0.022 Uiso 1 1 calc R
O6 O 0.26229(14) 0.45141(13) -0.04584(12) 0.0232(5) Uani 1 1 d .
C60 C 0.3623(2) 0.4877(2) -0.00696(19) 0.0306(9) Uani 1 1 d .
H60A H 0.3890 0.5419 -0.0160 0.046 Uiso 1 1 calc R
H60B H 0.4021 0.4424 -0.0254 0.046 Uiso 1 1 calc R
H6OC H 0.3632 0.5032 0.0468 0.046 Uiso 1 1 calc R
C61 C 0.2185(2) 0.3745(2) -0.03570(17) 0.0193(7) Uani 1 1 d .
C62 C 0.2401(2) 0.2913(2) -0.07513(17) 0.0191(7) Uani 1 1 d .
C63 C 0.1951(2) 0.2162(2) -0.06133(17) 0.0197(7) Uani 1 1 d .
H63 H 0.2089 0.1587 -0.0876 0.024 Uiso 1 1 calc R
C64 C 0.1313(2) 0.22403(19) -0.01026(17) 0.0181(7) Uani 1 1 d .
C65 C 0.1069(2) 0.30740(19) 0.02527(16) 0.0181(7) Uani 1 1 d .
H65 H 0.0610 0.3125 0.0588 0.022 Uiso 1 1 calc R
C66 C 0.1488(2) 0.3831(2) 0.01243(17) 0.0194(7) Uani 1 1 d .
P6 P 0.07887(6) 0.12678(5) 0.00820(5) 0.01725(18) Uani 1 1 d .
O61 O -0.03587(13) 0.10908(12) -0.01685(11) 0.0203(5) Uani 1 1 d .
H61 H -0.0481 0.0975 -0.0629 0.030 Uiso 1 1 calc R
O62 O 0.12124(14) 0.04894(13) -0.03679(11) 0.0218(5) Uani 1 1 d .
O63 O 0.08726(14) 0.14650(13) 0.09112(11) 0.0212(5) Uani 1 1 d .
C6 C 0.3089(2) 0.2783(2) -0.13182(17) 0.0212(8) Uani 1 1 d .
H6A H 0.3210 0.3328 -0.1443 0.025 Uiso 1 1 calc R
H6B H 0.2767 0.2267 -0.1781 0.025 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 '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
O33 Ca1 O03W 166.28(8) . .
O33 Ca1 O04W 88.30(7) . .
O03W Ca1 O04W 80.82(8) . .
O33 Ca1 O02W 96.71(8) . .
O03W Ca1 O02W 89.70(8) . .
O04W Ca1 O02W 154.37(8) . .
O33 Ca1 O01W 80.54(7) . .
O03W Ca1 O01W 88.67(8) . .
O04W Ca1 O01W 75.90(7) . .
O02W Ca1 O01W 80.15(7) . .
O33 Ca1 O32 81.17(7) . 2_666
O03W Ca1 O32 103.78(8) . 2_666
O04W Ca1 O32 74.86(7) . 2_666
O02W Ca1 O32 130.72(7) . 2_666
O01W Ca1 O32 145.76(7) . 2_666
O33 Ca1 O31 109.06(7) . 2_666
O03W Ca1 O31 84.04(7) . 2_666
O04W Ca1 O31 123.30(7) . 2_666
O02W Ca1 O31 78.76(7) . 2_666
O01W Ca1 O31 157.70(7) . 2_666
O32 Ca1 O31 56.51(6) 2_666 2_666
O33 Ca1 P3 94.67(5) . 2_666
O03W Ca1 P3 95.25(6) . 2_666
O04W Ca1 P3 98.86(6) . 2_666
O02W Ca1 P3 105.72(5) . 2_666
O01W Ca1 P3 172.92(6) . 2_666
O32 Ca1 P3 27.31(5) 2_666 2_666
O31 Ca1 P3 29.21(5) 2_666 2_666
O33 Ca1 P3 20.51(5) . .
O03W Ca1 P3 172.15(6) . .
O04W Ca1 P3 101.08(5) . .
O02W Ca1 P3 91.56(6) . .
O01W Ca1 P3 99.18(5) . .
O32 Ca1 P3 69.67(5) 2_666 .
O31 Ca1 P3 88.60(5) 2_666 .
P3 Ca1 P3 76.95(3) 2_666 .
Ca1 O01W H011 118.1 . .
Ca1 O01W H012 118.1 . .
H011 O01W H012 108.4 . .
Ca1 O02W H021 129.3 . .
Ca1 O02W H022 120.7 . .
H021 O02W H022 108.4 . .
Ca1 O03W H031 124.5 . .
Ca1 O03W H032 126.6 . .
H031 O03W H032 108.4 . .
Ca1 O04W H041 117.7 . .
Ca1 O04W H042 129.2 . .
H041 O04W H042 108.5 . .
O62 Ca2 O06W 90.38(8) 2 .
O62 Ca2 O05W 170.19(8) 2 .
O06W Ca2 O05W 83.83(8) . .
O62 Ca2 O08W 91.76(8) 2 .
O06W Ca2 O08W 151.41(8) . .
O05W Ca2 O08W 89.60(8) . .
O62 Ca2 O07W 84.64(7) 2 .
O06W Ca2 O07W 76.72(7) . .
O05W Ca2 O07W 86.33(7) . .
O08W Ca2 O07W 75.11(7) . .
O62 Ca2 O61 84.42(7) 2 .
O06W Ca2 O61 135.04(7) . .
O05W Ca2 O61 105.27(7) . .
O08W Ca2 O61 73.52(7) . .
O07W Ca2 O61 146.34(7) . .
O62 Ca2 O63 100.80(7) 2 .
O06W Ca2 O63 80.41(7) . .
O05W Ca2 O63 86.08(7) . .
O08W Ca2 O63 126.97(7) . .
O07W Ca2 O63 156.54(7) . .
O61 Ca2 O63 57.10(6) . .
O62 Ca2 P6 89.85(5) 2 .
O06W Ca2 P6 106.25(6) . .
O05W Ca2 P6 99.36(5) . .
O08W Ca2 P6 102.26(6) . .
O07W Ca2 P6 173.78(6) . .
O61 Ca2 P6 29.47(4) . .
O63 Ca2 P6 28.01(5) . .
Ca2 O05W H051 125.3 . .
Ca2 O05W H052 113.0 . .
H051 O05W H052 108.4 . .
Ca2 O06W H061 122.0 . .
Ca2 O06W H062 129.4 . .
H061 O06W H062 108.4 . .
Ca2 O07W H071 115.3 . .
Ca2 O07W H072 116.9 . .
H071 O07W H072 108.4 . .
Ca2 O08W H081 125.3 . .
Ca2 O08W H082 121.6 . .
H081 O08W H082 108.4 . .
O23 Ca3 O09W 165.31(8) . .
O23 Ca3 O10W 95.31(8) . .
O09W Ca3 O10W 82.03(7) . .
O23 Ca3 O13W 100.67(8) . .
O09W Ca3 O13W 88.55(7) . .
O10W Ca3 O13W 148.80(8) . .
O23 Ca3 O12W 86.68(7) . .
O09W Ca3 O12W 86.02(7) . .
O10W Ca3 O12W 139.15(8) . .
O13W Ca3 O12W 68.94(7) . .
O23 Ca3 O63 96.24(7) . .
O09W Ca3 O63 97.48(7) . .
O10W Ca3 O63 79.76(7) . .
O13W Ca3 O63 72.04(7) . .
O12W Ca3 O63 140.71(8) . .
O23 Ca3 O11W 84.11(7) . .
O09W Ca3 O11W 81.47(7) . .
O10W Ca3 O11W 68.60(7) . .
O13W Ca3 O11W 139.30(7) . .
O12W Ca3 O11W 71.06(7) . .
O63 Ca3 O11W 148.22(7) . .
O23 Ca3 P6 107.09(6) . .
O09W Ca3 P6 84.58(5) . .
O10W Ca3 P6 62.47(5) . .
O13W Ca3 P6 87.15(5) . .
O12W Ca3 P6 154.50(6) . .
O63 Ca3 P6 20.21(5) . .
O11W Ca3 P6 130.45(5) . .
Ca3 O09W H091 116.6 . .
Ca3 O09W H092 112.9 . .
H091 O09W H092 108.4 . .
Ca3 O10W H101 130.8 . .
Ca3 O10W H102 114.6 . .
H101 O10W H102 108.4 . .
Ca3 O11W H111 125.9 . .
Ca3 O11W H112 104.6 . .
H111 O11W H112 108.4 . .
Ca3 O12W H121 131.9 . .
Ca3 O12W H122 108.2 . .
H121 O12W H122 108.4 . .
Ca3 O13W H131 126.3 . .
Ca3 O13W H132 123.3 . .
H131 O13W H132 108.4 . .
H141 O14W H142 108.4 . .
H151 O15W H152 108.4 . .
H161 O16W H162 108.4 . .
H171 O17W H172 108.4 . .
H181 O18W H182 108.4 . .
H191 O19W H192 108.4 . .
H201 O20W H202 108.4 . .
H211 O21W H212 108.5 . .
H221 O22W H222 108.4 . .
H231 O23W H232 108.5 . .
H241 O24W H242 108.4 . .
H251 O25W H252 108.4 . .
H261 O26W H262 108.4 . .
H271 O27W H272 108.4 . .
H281 O28W H282 108.4 . .
C11 O1 C10 113.4(2) . .
O1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O1 C10 H1OC 109.5 . .
H10A C10 H1OC 109.5 . .
H10B C10 H1OC 109.5 . .
O1 C11 C12 119.2(3) . .
O1 C11 C16 118.8(3) . .
C12 C11 C16 122.1(3) . .
C13 C12 C11 118.2(3) . .
C13 C12 C1 120.3(3) . .
C11 C12 C1 121.5(3) . .
C12 C13 C14 121.1(3) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 119.2(3) . .
C15 C14 P1 121.7(2) . .
C13 C14 P1 118.8(2) . .
C16 C15 C14 121.6(3) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C11 117.7(3) . .
C15 C16 C3 123.7(3) . 2_556
C11 C16 C3 118.6(3) . 2_556
O13 P1 O12 115.77(12) . .
O13 P1 O11 107.07(12) . .
O12 P1 O11 110.43(12) . .
O13 P1 C14 108.49(13) . .
O12 P1 C14 107.49(13) . .
O11 P1 C14 107.29(14) . .
P1 O11 H11 109.5 . .
C12 C1 C26 112.0(2) . .
C12 C1 H1A 109.2 . .
C26 C1 H1A 109.2 . .
C12 C1 H1B 109.2 . .
C26 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C21 O2 C20 114.9(2) . .
O2 C20 H20A 109.5 . .
O2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O2 C21 C22 119.2(3) . .
O2 C21 C26 118.9(3) . .
C22 C21 C26 121.8(3) . .
C21 C22 C23 118.3(3) . .
C21 C22 C2 122.4(3) . .
C23 C22 C2 119.3(3) . .
C24 C23 C22 121.5(3) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 118.8(3) . .
C23 C24 P2 120.3(2) . .
C25 C24 P2 120.8(2) . .
C26 C25 C24 121.5(3) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C21 118.0(3) . .
C25 C26 C1 120.7(3) . .
C21 C26 C1 121.2(3) . .
O23 P2 O22 115.75(13) . .
O23 P2 O21 110.35(12) . .
O22 P2 O21 105.74(12) . .
O23 P2 C24 108.49(14) . .
O22 P2 C24 109.63(13) . .
O21 P2 C24 106.48(13) . .
P2 O21 H21 109.5 . .
P2 O23 Ca3 139.75(13) . .
C22 C2 C36 112.4(2) . .
C22 C2 H2A 109.1 . .
C36 C2 H2A 109.1 . .
C22 C2 H2B 109.1 . .
C36 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C31 O3 C30 113.4(2) . .
O3 C30 H30A 109.5 . .
O3 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O3 C30 H3OC 109.5 . .
H30A C30 H3OC 109.5 . .
H30B C30 H3OC 109.5 . .
O3 C31 C32 120.5(3) . .
O3 C31 C36 117.9(3) . .
C32 C31 C36 121.5(3) . .
C33 C32 C31 118.3(3) . .
C33 C32 C3 119.0(3) . .
C31 C32 C3 122.7(3) . .
C34 C33 C32 121.1(3) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C35 C34 C33 119.4(3) . .
C35 C34 P3 120.7(2) . .
C33 C34 P3 119.9(2) . .
C34 C35 C36 120.9(3) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C35 C36 C31 118.4(3) . .
C35 C36 C2 121.1(3) . .
C31 C36 C2 120.5(3) . .
O33 P3 O32 116.22(12) . .
O33 P3 O31 113.84(12) . .
O32 P3 O31 99.90(11) . .
O33 P3 C34 108.33(13) . .
O32 P3 C34 110.43(13) . .
O31 P3 C34 107.68(12) . .
O33 P3 Ca1 129.87(9) . 2_666
O32 P3 Ca1 48.86(8) . 2_666
O31 P3 Ca1 51.06(8) . 2_666
C34 P3 Ca1 121.77(11) . 2_666
O33 P3 Ca1 32.65(8) . .
O32 P3 Ca1 84.69(8) . .
O31 P3 Ca1 114.65(8) . .
C34 P3 Ca1 131.65(11) . .
Ca1 P3 Ca1 103.05(3) 2_666 .
P3 O31 Ca1 99.72(10) . 2_666
P3 O31 H31 109.5 . .
Ca1 O31 H31 148.7 2_666 .
P3 O32 Ca1 103.83(10) . 2_666
P3 O33 Ca1 126.84(12) . .
C32 C3 C16 113.7(3) . 2_556
C32 C3 H3A 108.8 . .
C16 C3 H3A 108.8 2_556 .
C32 C3 H3B 108.8 . .
C16 C3 H3B 108.8 2_556 .
H3A C3 H3B 107.7 . .
C41 O4 C40 113.7(2) . .
O4 C40 H40A 109.5 . .
O4 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O4 C40 H4OC 109.5 . .
H40A C40 H4OC 109.5 . .
H40B C40 H4OC 109.5 . .
C42 C41 O4 118.7(3) . .
C42 C41 C46 122.6(3) . .
O4 C41 C46 118.6(3) . .
C43 C42 C41 118.1(3) . .
C43 C42 C4 120.0(3) . .
C41 C42 C4 121.9(3) . .
C42 C43 C44 121.0(3) . .
C42 C43 H43 119.5 . .
C44 C43 H43 119.5 . .
C43 C44 C45 119.5(3) . .
C43 C44 P4 120.7(2) . .
C45 C44 P4 119.8(2) . .
C46 C45 C44 121.3(3) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 C46 C41 117.4(3) . .
C45 C46 C6 122.6(3) . 2_665
C41 C46 C6 120.0(3) . 2_665
O43 P4 O42 115.42(13) . .
O43 P4 O41 110.90(12) . .
O42 P4 O41 106.41(12) . .
O43 P4 C44 109.76(13) . .
O42 P4 C44 108.12(13) . .
O41 P4 C44 105.73(13) . .
P4 O41 H41 109.5 . .
C42 C4 C56 111.5(2) . .
C42 C4 H4A 109.3 . .
C56 C4 H4A 109.3 . .
C42 C4 H4B 109.3 . .
C56 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C51 O5 C50 114.5(2) . .
O5 C50 H50A 109.5 . .
O5 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O5 C50 H5OC 109.5 . .
H50A C50 H5OC 109.5 . .
H50B C50 H5OC 109.5 . .
O5 C51 C52 119.7(3) . .
O5 C51 C56 118.6(3) . .
C52 C51 C56 121.6(3) . .
C53 C52 C51 118.5(3) . .
C53 C52 C5 120.2(3) . .
C51 C52 C5 121.3(3) . .
C54 C53 C52 121.5(3) . .
C54 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
C53 C54 C55 119.2(3) . .
C53 C54 P5 119.9(2) . .
C55 C54 P5 120.9(2) . .
C56 C55 C54 121.3(3) . .
C56 C55 H55 119.4 . .
C54 C55 H55 119.4 . .
C55 C56 C51 118.0(3) . .
C55 C56 C4 120.0(3) . .
C51 C56 C4 122.0(3) . .
O52 P5 O53 114.55(12) . .
O52 P5 O51 110.94(12) . .
O53 P5 O51 110.08(12) . .
O52 P5 C54 110.36(13) . .
O53 P5 C54 108.41(13) . .
O51 P5 C54 101.70(13) . .
P5 O51 H51 109.5 . .
C66 C5 C52 113.1(2) . .
C66 C5 H5A 109.0 . .
C52 C5 H5A 109.0 . .
C66 C5 H5B 109.0 . .
C52 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C61 O6 C60 113.3(2) . .
O6 C60 H60A 109.5 . .
O6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O6 C60 H6OC 109.5 . .
H60A C60 H6OC 109.5 . .
H60B C60 H6OC 109.5 . .
O6 C61 C62 120.5(3) . .
O6 C61 C66 117.8(3) . .
C62 C61 C66 121.7(3) . .
C61 C62 C63 117.9(3) . .
C61 C62 C6 123.1(3) . .
C63 C62 C6 118.9(3) . .
C64 C63 C62 121.4(3) . .
C64 C63 H63 119.3 . .
C62 C63 H63 119.3 . .
C63 C64 C65 119.2(3) . .
C63 C64 P6 119.9(2) . .
C65 C64 P6 120.9(2) . .
C66 C65 C64 121.1(3) . .
C66 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C65 C66 C61 118.4(3) . .
C65 C66 C5 120.9(3) . .
C61 C66 C5 120.7(3) . .
O62 P6 O63 116.09(12) . .
O62 P6 O61 111.63(11) . .
O63 P6 O61 102.29(11) . .
O62 P6 C64 107.95(13) . .
O63 P6 C64 112.03(13) . .
O61 P6 C64 106.40(13) . .
O62 P6 Ca2 122.14(8) . .
O63 P6 Ca2 52.50(8) . .
O61 P6 Ca2 50.68(7) . .
C64 P6 Ca2 129.44(11) . .
O62 P6 Ca3 97.52(9) . .
O63 P6 Ca3 33.79(8) . .
O61 P6 Ca3 135.98(8) . .
C64 P6 Ca3 94.30(10) . .
Ca2 P6 Ca3 86.13(2) . .
P6 O61 Ca2 99.86(9) . .
P6 O61 H61 109.5 . .
Ca2 O61 H61 149.0 . .
P6 O62 Ca2 145.43(12) . 2
P6 O63 Ca3 126.00(11) . .
P6 O63 Ca2 99.49(10) . .
Ca3 O63 Ca2 134.13(9) . .
C62 C6 C46 114.1(3) . 2_665
C62 C6 H6A 108.7 . .
C46 C6 H6A 108.7 2_665 .
C62 C6 H6B 108.7 . .
C46 C6 H6B 108.7 2_665 .
H6A C6 H6B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O33 2.310(2) .
Ca1 O03W 2.346(2) .
Ca1 O04W 2.362(2) .
Ca1 O02W 2.393(2) .
Ca1 O01W 2.426(2) .
Ca1 O32 2.490(2) 2_666
Ca1 O31 2.534(2) 2_666
Ca1 P3 3.2106(10) 2_666
Ca1 P3 3.4259(10) .
O01W H011 0.8500 .
O01W H012 0.8498 .
O02W H021 0.8498 .
O02W H022 0.8499 .
O03W H031 0.8497 .
O03W H032 0.8497 .
O04W H041 0.8495 .
O04W H042 0.8499 .
Ca2 O62 2.258(2) 2
Ca2 O06W 2.344(2) .
Ca2 O05W 2.360(2) .
Ca2 O08W 2.367(2) .
Ca2 O07W 2.457(2) .
Ca2 O61 2.496(2) .
Ca2 O63 2.557(2) .
Ca2 P6 3.1793(10) .
O05W H051 0.8498 .
O05W H052 0.8499 .
O06W H061 0.8501 .
O06W H062 0.8500 .
O07W H071 0.8500 .
O07W H072 0.8497 .
O08W H081 0.8497 .
O08W H082 0.8498 .
Ca3 O23 2.326(2) .
Ca3 O09W 2.383(2) .
Ca3 O10W 2.386(2) .
Ca3 O13W 2.388(2) .
Ca3 O12W 2.434(2) .
Ca3 O63 2.436(2) .
Ca3 O11W 2.599(2) .
Ca3 P6 3.5447(10) .
O09W H091 0.8490 .
O09W H092 0.8510 .
O10W H101 0.8499 .
O10W H102 0.8499 .
O11W H111 0.8497 .
O11W H112 0.8499 .
O12W H121 0.8498 .
O12W H122 0.8503 .
O13W H131 0.8499 .
O13W H132 0.8496 .
O14W H141 0.8499 .
O14W H142 0.8500 .
O15W H151 0.8499 .
O15W H152 0.8499 .
O16W H161 0.8500 .
O16W H162 0.8501 .
O17W H171 0.8498 .
O17W H172 0.8499 .
O18W H181 0.8498 .
O18W H182 0.8499 .
O19W H191 0.8499 .
O19W H192 0.8499 .
O20W H201 0.8499 .
O20W H202 0.8500 .
O21W H211 0.8493 .
O21W H212 0.8497 .
O22W H221 0.8497 .
O22W H222 0.8499 .
O23W H231 0.8496 .
O23W H232 0.8495 .
O24W H241 0.8501 .
O24W H242 0.8502 .
O25W H251 0.8499 .
O25W H252 0.8500 .
O26W H261 0.8498 .
O26W H262 0.8498 .
O27W H271 0.8499 .
O27W H272 0.8496 .
O28W H281 0.8499 .
O28W H282 0.8501 .
O1 C11 1.391(4) .
O1 C10 1.450(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H1OC 0.9800 .
C11 C12 1.392(4) .
C11 C16 1.405(4) .
C12 C13 1.388(4) .
C12 C1 1.503(4) .
C13 C14 1.394(4) .
C13 H13 0.9500 .
C14 C15 1.390(4) .
C14 P1 1.804(3) .
C15 C16 1.384(4) .
C15 H15 0.9500 .
C16 C3 1.521(4) 2_556
P1 O13 1.510(2) .
P1 O12 1.512(2) .
P1 O11 1.580(2) .
O11 H11 0.8400 .
C1 C26 1.520(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
O2 C21 1.392(3) .
O2 C20 1.441(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.394(4) .
C21 C26 1.402(4) .
C22 C23 1.395(4) .
C22 C2 1.515(4) .
C23 C24 1.384(4) .
C23 H23 0.9500 .
C24 C25 1.403(4) .
C24 P2 1.792(3) .
C25 C26 1.385(4) .
C25 H25 0.9500 .
P2 O23 1.497(2) .
P2 O22 1.504(2) .
P2 O21 1.586(2) .
O21 H21 0.8400 .
C2 C36 1.516(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
O3 C31 1.389(3) .
O3 C30 1.450(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H3OC 0.9800 .
C31 C32 1.394(4) .
C31 C36 1.395(4) .
C32 C33 1.391(4) .
C32 C3 1.507(4) .
C33 C34 1.388(4) .
C33 H33 0.9500 .
C34 C35 1.388(4) .
C34 P3 1.794(3) .
C35 C36 1.393(4) .
C35 H35 0.9500 .
P3 O33 1.500(2) .
P3 O32 1.517(2) .
P3 O31 1.590(2) .
P3 Ca1 3.2106(10) 2_666
O31 Ca1 2.534(2) 2_666
O31 H31 0.8400 .
O32 Ca1 2.490(2) 2_666
C3 C16 1.521(4) 2_556
C3 H3A 0.9900 .
C3 H3B 0.9900 .
O4 C41 1.393(4) .
O4 C40 1.456(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H4OC 0.9800 .
C41 C42 1.392(4) .
C41 C46 1.397(4) .
C42 C43 1.384(4) .
C42 C4 1.513(4) .
C43 C44 1.391(4) .
C43 H43 0.9500 .
C44 C45 1.391(4) .
C44 P4 1.797(3) .
C45 C46 1.389(4) .
C45 H45 0.9500 .
C46 C6 1.522(4) 2_665
P4 O43 1.504(2) .
P4 O42 1.515(2) .
P4 O41 1.585(2) .
O41 H41 0.8400 .
C4 C56 1.514(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O5 C51 1.394(3) .
O5 C50 1.448(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H5OC 0.9800 .
C51 C52 1.400(4) .
C51 C56 1.401(4) .
C52 C53 1.388(4) .
C52 C5 1.522(4) .
C53 C54 1.380(4) .
C53 H53 0.9500 .
C54 C55 1.400(4) .
C54 P5 1.810(3) .
C55 C56 1.391(4) .
C55 H55 0.9500 .
P5 O52 1.508(2) .
P5 O53 1.510(2) .
P5 O51 1.578(2) .
O51 H51 0.8400 .
C5 C66 1.518(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
O6 C61 1.387(3) .
O6 C60 1.452(3) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H6OC 0.9800 .
C61 C62 1.391(4) .
C61 C66 1.403(4) .
C62 C63 1.404(4) .
C62 C6 1.511(4) .
C63 C64 1.383(4) .
C63 H63 0.9500 .
C64 C65 1.395(4) .
C64 P6 1.799(3) .
C65 C66 1.388(4) .
C65 H65 0.9500 .
P6 O62 1.503(2) .
P6 O63 1.514(2) .
P6 O61 1.5875(19) .
O61 H61 0.8400 .
O62 Ca2 2.258(2) 2
C6 C46 1.522(4) 2_665
C6 H6A 0.9900 .
C6 H6B 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
O01W H011 O26W 0.85 1.97 2.808(3) 166.6 .
O01W H012 O18W 0.85 1.97 2.786(3) 161.4 .
O02W H021 O52 0.85 2.02 2.867(3) 175.7 2_666
O02W H022 O13 0.85 2.02 2.865(3) 177.1 2_656
O03W H031 O25W 0.85 2.08 2.910(3) 164.2 .
O03W H032 O17W 0.85 1.93 2.776(3) 175.7 .
O04W H041 O53 0.85 1.89 2.741(3) 174.0 .
O04W H042 O43 0.85 1.97 2.814(3) 173.1 2_665
O05W H051 O20W 0.85 1.81 2.650(3) 171.4 .
O05W H052 O18W 0.85 1.98 2.805(3) 163.4 1_455
O06W H061 O22 0.85 2.29 3.071(3) 152.5 .
O06W H061 O23 0.85 2.52 3.209(3) 139.5 .
O06W H062 O11 0.85 2.09 2.917(3) 164.0 2_556
O07W H071 O21W 0.85 1.84 2.680(3) 172.1 .
O07W H072 O15W 0.85 2.04 2.869(3) 166.6 1_455
O08W H081 O21 0.85 2.05 2.886(3) 169.1 2
O08W H082 O41 0.85 1.95 2.788(3) 169.1 2_565
O09W H091 O53 0.85 1.97 2.713(3) 145.1 .
O09W H092 O43 0.85 2.02 2.861(3) 169.0 2_665
O10W H101 O42 0.85 2.07 2.867(3) 155.3 2_665
O10W H102 O62 0.85 1.96 2.780(3) 161.7 .
O11W H111 O01W 0.85 2.10 2.912(3) 160.9 .
O11W H112 O42 0.85 2.00 2.837(3) 168.3 2_665
O11W H112 O43 0.85 2.62 3.185(3) 125.3 2_665
O12W H121 O33 0.85 1.94 2.723(3) 153.7 .
O12W H122 O53 0.85 1.98 2.686(3) 140.4 .
O12W H122 O16W 0.85 2.42 2.981(3) 124.4 2_666
O13W H131 O16W 0.85 2.01 2.859(3) 172.0 2_666
O13W H132 O05W 0.85 2.08 2.928(3) 177.0 .
O14W H141 O25W 0.85 1.86 2.637(3) 152.2 .
O14W H142 O5 0.85 2.15 2.878(3) 143.7 2_665
O14W H142 O6 0.85 2.48 3.037(3) 123.9 2_665
O15W H151 O42 0.85 1.94 2.781(3) 171.6 2_665
O15W H152 O42 0.85 2.15 2.993(3) 172.0 1_545
O16W H161 O52 0.85 1.93 2.762(3) 166.6 2_666
O16W H162 O12 0.85 1.85 2.690(3) 172.5 1_665
O17W H171 O12 0.85 1.95 2.785(3) 166.0 2_656
O17W H172 O12 0.85 2.05 2.877(3) 162.9 1_665
O18W H181 O13 0.85 1.89 2.733(3) 169.0 2_656
O18W H182 O07W 0.85 1.98 2.808(3) 163.3 1_655
O19W H191 O13 0.85 1.92 2.767(3) 171.2 .
O19W H192 O2 0.85 2.27 3.040(3) 150.5 .
O19W H192 O3 0.85 2.53 3.076(3) 123.3 .
O20W H201 O14W 0.85 1.98 2.801(3) 160.5 1_455
O20W H202 O23W 0.85 1.85 2.699(3) 172.5 .
O21W H211 O27W 0.85 1.88 2.719(3) 171.4 .
O21W H212 O19W 0.85 2.06 2.861(3) 156.9 2_556
O22W H221 O23 0.85 2.12 2.901(3) 152.3 .
O22W H222 O12W 0.85 2.06 2.825(3) 149.4 .
O22W H222 O16W 0.85 2.58 3.196(3) 130.8 2_666
O23W H231 O52 0.85 2.04 2.886(3) 172.6 .
O23W H232 O17W 0.85 2.02 2.844(3) 163.9 1_455
O24W H241 O11W 0.85 1.92 2.763(3) 172.7 .
O24W H242 O15W 0.85 2.04 2.851(3) 160.1 .
O25W H251 O28W 0.85 1.84 2.676(3) 165.5 .
O25W H252 O43 0.85 2.09 2.922(3) 164.3 2_665
O25W H252 O04W 0.85 2.61 3.146(3) 122.5 .
O26W H261 O24W 0.85 2.11 2.932(3) 162.1 .
O26W H262 O19W 0.85 1.93 2.766(3) 169.8 2_656
O27W H271 O1 0.85 1.96 2.812(3) 174.7 .
O27W H272 O22 0.85 2.01 2.854(3) 172.6 .
O28W H281 O51 0.85 2.19 3.016(3) 164.9 .
O28W H282 O4 0.85 1.92 2.766(3) 177.9 .
O11 H11 O22W 0.84 1.78 2.592(3) 161.5 2_556
O21 H21 O24W 0.84 1.82 2.655(3) 176.7 .
O31 H31 O16W 0.84 1.86 2.591(3) 144.8 2_666
O41 H41 O14W 0.84 1.85 2.686(3) 174.3 2_665
O51 H51 O32 0.84 1.69 2.522(3) 168.3 2_666
O61 H61 O22 0.84 1.70 2.540(3) 175.9 2
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_4
C10 O1 C11 C12 88.2(3) . .
C10 O1 C11 C16 -93.4(3) . .
O1 C11 C12 C13 -177.2(2) . .
C16 C11 C12 C13 4.4(4) . .
O1 C11 C12 C1 3.6(4) . .
C16 C11 C12 C1 -174.7(3) . .
C11 C12 C13 C14 -2.1(4) . .
C1 C12 C13 C14 177.1(3) . .
C12 C13 C14 C15 -1.0(4) . .
C12 C13 C14 P1 172.5(2) . .
C13 C14 C15 C16 2.0(4) . .
P1 C14 C15 C16 -171.3(2) . .
C14 C15 C16 C11 0.3(4) . .
C14 C15 C16 C3 179.6(3) . 2_556
O1 C11 C16 C15 178.1(3) . .
C12 C11 C16 C15 -3.5(4) . .
O1 C11 C16 C3 -1.2(4) . 2_556
C12 C11 C16 C3 177.1(3) . 2_556
C15 C14 P1 O13 -162.7(2) . .
C13 C14 P1 O13 24.0(3) . .
C15 C14 P1 O12 71.4(3) . .
C13 C14 P1 O12 -101.9(2) . .
C15 C14 P1 O11 -47.3(3) . .
C13 C14 P1 O11 139.4(2) . .
C13 C12 C1 C26 -100.2(3) . .
C11 C12 C1 C26 79.0(4) . .
C20 O2 C21 C22 -89.2(3) . .
C20 O2 C21 C26 95.0(3) . .
O2 C21 C22 C23 -175.5(3) . .
C26 C21 C22 C23 0.2(5) . .
O2 C21 C22 C2 2.7(4) . .
C26 C21 C22 C2 178.4(3) . .
C21 C22 C23 C24 0.8(5) . .
C2 C22 C23 C24 -177.5(3) . .
C22 C23 C24 C25 -0.7(5) . .
C22 C23 C24 P2 -177.5(2) . .
C23 C24 C25 C26 -0.3(5) . .
P2 C24 C25 C26 176.5(2) . .
C24 C25 C26 C21 1.1(5) . .
C24 C25 C26 C1 179.3(3) . .
O2 C21 C26 C25 174.5(3) . .
C22 C21 C26 C25 -1.1(5) . .
O2 C21 C26 C1 -3.6(4) . .
C22 C21 C26 C1 -179.2(3) . .
C12 C1 C26 C25 -101.0(3) . .
C12 C1 C26 C21 77.1(4) . .
C23 C24 P2 O23 -26.6(3) . .
C25 C24 P2 O23 156.7(2) . .
C23 C24 P2 O22 -153.8(2) . .
C25 C24 P2 O22 29.5(3) . .
C23 C24 P2 O21 92.2(3) . .
C25 C24 P2 O21 -84.5(3) . .
O22 P2 O23 Ca3 -79.9(2) . .
O21 P2 O23 Ca3 40.1(2) . .
C24 P2 O23 Ca3 156.45(19) . .
O09W Ca3 O23 P2 -98.4(3) . .
O10W Ca3 O23 P2 -19.6(2) . .
O13W Ca3 O23 P2 133.5(2) . .
O12W Ca3 O23 P2 -158.7(2) . .
O63 Ca3 O23 P2 60.7(2) . .
O11W Ca3 O23 P2 -87.4(2) . .
P6 Ca3 O23 P2 43.2(2) . .
C21 C22 C2 C36 -122.2(3) . .
C23 C22 C2 C36 56.0(4) . .
C30 O3 C31 C32 76.5(4) . .
C30 O3 C31 C36 -107.7(3) . .
O3 C31 C32 C33 -178.4(3) . .
C36 C31 C32 C33 6.0(5) . .
O3 C31 C32 C3 1.4(5) . .
C36 C31 C32 C3 -174.2(3) . .
C31 C32 C33 C34 -0.6(5) . .
C3 C32 C33 C34 179.6(3) . .
C32 C33 C34 C35 -3.7(5) . .
C32 C33 C34 P3 177.9(2) . .
C33 C34 C35 C36 2.8(5) . .
P3 C34 C35 C36 -178.8(2) . .
C34 C35 C36 C31 2.3(5) . .
C34 C35 C36 C2 -179.4(3) . .
O3 C31 C36 C35 177.4(3) . .
C32 C31 C36 C35 -6.9(5) . .
O3 C31 C36 C2 -0.8(4) . .
C32 C31 C36 C2 174.9(3) . .
C22 C2 C36 C35 -101.7(3) . .
C22 C2 C36 C31 76.6(4) . .
C35 C34 P3 O33 17.7(3) . .
C33 C34 P3 O33 -164.0(2) . .
C35 C34 P3 O32 -110.6(3) . .
C33 C34 P3 O32 67.7(3) . .
C35 C34 P3 O31 141.2(2) . .
C33 C34 P3 O31 -40.4(3) . .
C35 C34 P3 Ca1 -164.1(2) . 2_666
C33 C34 P3 Ca1 14.2(3) . 2_666
C35 C34 P3 Ca1 -9.1(3) . .
C33 C34 P3 Ca1 169.20(18) . .
O03W Ca1 P3 O33 155.7(5) . .
O04W Ca1 P3 O33 52.44(16) . .
O02W Ca1 P3 O33 -105.14(16) . .
O01W Ca1 P3 O33 -24.86(16) . .
O32 Ca1 P3 O33 121.56(16) 2_666 .
O31 Ca1 P3 O33 176.15(16) 2_666 .
P3 Ca1 P3 O33 149.09(15) 2_666 .
O33 Ca1 P3 O32 165.32(18) . .
O03W Ca1 P3 O32 -39.0(5) . .
O04W Ca1 P3 O32 -142.24(10) . .
O02W Ca1 P3 O32 60.18(9) . .
O01W Ca1 P3 O32 140.46(10) . .
O32 Ca1 P3 O32 -73.12(10) 2_666 .
O31 Ca1 P3 O32 -18.53(9) 2_666 .
P3 Ca1 P3 O32 -45.59(8) 2_666 .
O33 Ca1 P3 O31 -96.20(17) . .
O03W Ca1 P3 O31 59.5(5) . .
O04W Ca1 P3 O31 -43.76(10) . .
O02W Ca1 P3 O31 158.66(10) . .
O01W Ca1 P3 O31 -121.07(10) . .
O32 Ca1 P3 O31 25.36(10) 2_666 .
O31 Ca1 P3 O31 79.94(11) 2_666 .
P3 Ca1 P3 O31 52.88(9) 2_666 .
O33 Ca1 P3 C34 52.57(19) . .
O03W Ca1 P3 C34 -151.7(5) . .
O04W Ca1 P3 C34 105.02(15) . .
O02W Ca1 P3 C34 -52.56(15) . .
O01W Ca1 P3 C34 27.71(15) . .
O32 Ca1 P3 C34 174.14(15) 2_666 .
O31 Ca1 P3 C34 -131.28(14) 2_666 .
P3 Ca1 P3 C34 -158.34(14) 2_666 .
O33 Ca1 P3 Ca1 -149.09(15) . 2_666
O03W Ca1 P3 Ca1 6.6(5) . 2_666
O04W Ca1 P3 Ca1 -96.64(6) . 2_666
O02W Ca1 P3 Ca1 105.78(6) . 2_666
O01W Ca1 P3 Ca1 -173.95(6) . 2_666
O32 Ca1 P3 Ca1 -27.52(5) 2_666 2_666
O31 Ca1 P3 Ca1 27.06(5) 2_666 2_666
P3 Ca1 P3 Ca1 0.0 2_666 2_666
O33 P3 O31 Ca1 -122.95(10) . 2_666
O32 P3 O31 Ca1 1.62(11) . 2_666
C34 P3 O31 Ca1 116.93(12) . 2_666
Ca1 P3 O31 Ca1 -87.05(8) . 2_666
O33 P3 O32 Ca1 121.24(11) . 2_666
O31 P3 O32 Ca1 -1.67(11) . 2_666
C34 P3 O32 Ca1 -114.87(13) . 2_666
Ca1 P3 O32 Ca1 112.47(7) . 2_666
O32 P3 O33 Ca1 -16.34(19) . .
O31 P3 O33 Ca1 98.95(15) . .
C34 P3 O33 Ca1 -141.31(14) . .
Ca1 P3 O33 Ca1 40.69(19) 2_666 .
O03W Ca1 O33 P3 -166.3(3) . .
O04W Ca1 O33 P3 -128.89(15) . .
O02W Ca1 O33 P3 76.32(15) . .
O01W Ca1 O33 P3 155.12(15) . .
O32 Ca1 O33 P3 -53.95(14) 2_666 .
O31 Ca1 O33 P3 -4.08(17) 2_666 .
P3 Ca1 O33 P3 -30.14(15) 2_666 .
C33 C32 C3 C16 71.4(4) . 2_556
C31 C32 C3 C16 -108.4(3) . 2_556
C40 O4 C41 C42 -86.9(3) . .
C40 O4 C41 C46 96.1(3) . .
O4 C41 C42 C43 178.9(2) . .
C46 C41 C42 C43 -4.3(4) . .
O4 C41 C42 C4 -4.3(4) . .
C46 C41 C42 C4 172.5(3) . .
C41 C42 C43 C44 2.6(4) . .
C4 C42 C43 C44 -174.2(3) . .
C42 C43 C44 C45 0.6(4) . .
C42 C43 C44 P4 -176.0(2) . .
C43 C44 C45 C46 -2.3(4) . .
P4 C44 C45 C46 174.3(2) . .
C44 C45 C46 C41 0.7(4) . .
C44 C45 C46 C6 -179.5(3) . 2_665
C42 C41 C46 C45 2.6(4) . .
O4 C41 C46 C45 179.4(3) . .
C42 C41 C46 C6 -177.1(3) . 2_665
O4 C41 C46 C6 -0.3(4) . 2_665
C43 C44 P4 O43 -136.5(2) . .
C45 C44 P4 O43 47.0(3) . .
C43 C44 P4 O42 96.8(2) . .
C45 C44 P4 O42 -79.7(3) . .
C43 C44 P4 O41 -16.8(3) . .
C45 C44 P4 O41 166.7(2) . .
C43 C42 C4 C56 98.1(3) . .
C41 C42 C4 C56 -78.6(4) . .
C50 O5 C51 C52 86.4(3) . .
C50 O5 C51 C56 -97.5(3) . .
O5 C51 C52 C53 177.5(3) . .
C56 C51 C52 C53 1.6(5) . .
O5 C51 C52 C5 -1.1(4) . .
C56 C51 C52 C5 -177.1(3) . .
C51 C52 C53 C54 -1.3(5) . .
C5 C52 C53 C54 177.3(3) . .
C52 C53 C54 C55 -0.2(5) . .
C52 C53 C54 P5 178.3(2) . .
C53 C54 C55 C56 1.6(5) . .
P5 C54 C55 C56 -176.8(2) . .
C54 C55 C56 C51 -1.4(4) . .
C54 C55 C56 C4 179.5(3) . .
O5 C51 C56 C55 -176.2(3) . .
C52 C51 C56 C55 -0.2(5) . .
O5 C51 C56 C4 2.9(4) . .
C52 C51 C56 C4 178.9(3) . .
C42 C4 C56 C55 102.1(3) . .
C42 C4 C56 C51 -76.9(4) . .
C53 C54 P5 O52 -81.3(3) . .
C55 C54 P5 O52 97.1(3) . .
C53 C54 P5 O53 44.9(3) . .
C55 C54 P5 O53 -136.7(2) . .
C53 C54 P5 O51 160.9(2) . .
C55 C54 P5 O51 -20.7(3) . .
C53 C52 C5 C66 -56.3(4) . .
C51 C52 C5 C66 122.3(3) . .
C60 O6 C61 C62 -77.9(4) . .
C60 O6 C61 C66 105.3(3) . .
O6 C61 C62 C63 178.6(3) . .
C66 C61 C62 C63 -4.6(5) . .
O6 C61 C62 C6 -1.5(5) . .
C66 C61 C62 C6 175.2(3) . .
C61 C62 C63 C64 0.0(5) . .
C6 C62 C63 C64 -179.8(3) . .
C62 C63 C64 C65 3.5(5) . .
C62 C63 C64 P6 -177.7(2) . .
C63 C64 C65 C66 -2.6(5) . .
P6 C64 C65 C66 178.6(2) . .
C64 C65 C66 C61 -1.8(5) . .
C64 C65 C66 C5 176.8(3) . .
O6 C61 C66 C65 -177.7(3) . .
C62 C61 C66 C65 5.5(5) . .
O6 C61 C66 C5 3.7(4) . .
C62 C61 C66 C5 -173.1(3) . .
C52 C5 C66 C65 101.8(3) . .
C52 C5 C66 C61 -79.6(4) . .
C63 C64 P6 O62 2.6(3) . .
C65 C64 P6 O62 -178.6(2) . .
C63 C64 P6 O63 131.7(2) . .
C65 C64 P6 O63 -49.6(3) . .
C63 C64 P6 O61 -117.3(2) . .
C65 C64 P6 O61 61.5(3) . .
C63 C64 P6 Ca2 -169.51(19) . .
C65 C64 P6 Ca2 9.3(3) . .
C63 C64 P6 Ca3 102.0(2) . .
C65 C64 P6 Ca3 -79.3(3) . .
O62 Ca2 P6 O62 -13.89(15) 2 .
O06W Ca2 P6 O62 76.46(12) . .
O05W Ca2 P6 O62 162.71(12) . .
O08W Ca2 P6 O62 -105.65(12) . .
O07W Ca2 P6 O62 -41.3(6) . .
O61 Ca2 P6 O62 -92.76(14) . .
O63 Ca2 P6 O62 99.93(14) . .
O62 Ca2 P6 O63 -113.82(11) 2 .
O06W Ca2 P6 O63 -23.47(11) . .
O05W Ca2 P6 O63 62.78(11) . .
O08W Ca2 P6 O63 154.42(11) . .
O07W Ca2 P6 O63 -141.2(5) . .
O61 Ca2 P6 O63 167.31(14) . .
O62 Ca2 P6 O61 78.87(11) 2 .
O06W Ca2 P6 O61 169.22(11) . .
O05W Ca2 P6 O61 -104.53(11) . .
O08W Ca2 P6 O61 -12.89(11) . .
O07W Ca2 P6 O61 51.4(5) . .
O63 Ca2 P6 O61 -167.31(14) . .
O62 Ca2 P6 C64 157.26(14) 2 .
O06W Ca2 P6 C64 -112.39(14) . .
O05W Ca2 P6 C64 -26.14(15) . .
O08W Ca2 P6 C64 65.50(14) . .
O07W Ca2 P6 C64 129.8(5) . .
O61 Ca2 P6 C64 78.39(16) . .
O63 Ca2 P6 C64 -88.92(16) . .
O62 Ca2 P6 Ca3 -110.34(6) 2 .
O06W Ca2 P6 Ca3 -20.00(6) . .
O05W Ca2 P6 Ca3 66.25(6) . .
O08W Ca2 P6 Ca3 157.89(6) . .
O07W Ca2 P6 Ca3 -137.8(5) . .
O61 Ca2 P6 Ca3 170.79(10) . .
O63 Ca2 P6 Ca3 3.47(9) . .
O23 Ca3 P6 O62 -67.28(10) . .
O09W Ca3 P6 O62 103.62(9) . .
O10W Ca3 P6 O62 19.80(10) . .
O13W Ca3 P6 O62 -167.56(10) . .
O12W Ca3 P6 O62 172.48(14) . .
O63 Ca3 P6 O62 -126.89(16) . .
O11W Ca3 P6 O62 29.68(10) . .
O23 Ca3 P6 O63 59.61(15) . .
O09W Ca3 P6 O63 -129.49(15) . .
O10W Ca3 P6 O63 146.69(15) . .
O13W Ca3 P6 O63 -40.67(15) . .
O12W Ca3 P6 O63 -60.63(19) . .
O11W Ca3 P6 O63 156.57(15) . .
O23 Ca3 P6 O61 64.93(13) . .
O09W Ca3 P6 O61 -124.18(12) . .
O10W Ca3 P6 O61 152.00(13) . .
O13W Ca3 P6 O61 -35.36(12) . .
O12W Ca3 P6 O61 -55.32(17) . .
O63 Ca3 P6 O61 5.31(17) . .
O11W Ca3 P6 O61 161.88(12) . .
O23 Ca3 P6 C64 -176.04(12) . .
O09W Ca3 P6 C64 -5.14(11) . .
O10W Ca3 P6 C64 -88.97(12) . .
O13W Ca3 P6 C64 83.67(12) . .
O12W Ca3 P6 C64 63.72(16) . .
O63 Ca3 P6 C64 124.34(17) . .
O11W Ca3 P6 C64 -79.09(12) . .
O23 Ca3 P6 Ca2 54.66(6) . .
O09W Ca3 P6 Ca2 -134.45(5) . .
O10W Ca3 P6 Ca2 141.73(6) . .
O13W Ca3 P6 Ca2 -45.63(6) . .
O12W Ca3 P6 Ca2 -65.59(13) . .
O63 Ca3 P6 Ca2 -4.96(13) . .
O11W Ca3 P6 Ca2 151.61(6) . .
O62 P6 O61 Ca2 114.52(11) . .
O63 P6 O61 Ca2 -10.27(11) . .
C64 P6 O61 Ca2 -127.94(12) . .
Ca3 P6 O61 Ca2 -13.29(14) . .
O62 Ca2 O61 P6 -99.65(10) 2 .
O06W Ca2 O61 P6 -14.72(15) . .
O05W Ca2 O61 P6 81.92(10) . .
O08W Ca2 O61 P6 166.86(11) . .
O07W Ca2 O61 P6 -171.21(10) . .
O63 Ca2 O61 P6 7.06(8) . .
O63 P6 O62 Ca2 85.5(2) . 2
O61 P6 O62 Ca2 -31.2(3) . 2
C64 P6 O62 Ca2 -147.8(2) . 2
Ca2 P6 O62 Ca2 25.0(3) . 2
Ca3 P6 O62 Ca2 115.2(2) . 2
O62 P6 O63 Ca3 61.99(16) . .
O61 P6 O63 Ca3 -176.23(12) . .
C64 P6 O63 Ca3 -62.65(18) . .
Ca2 P6 O63 Ca3 173.76(17) . .
O62 P6 O63 Ca2 -111.78(11) . .
O61 P6 O63 Ca2 10.01(11) . .
C64 P6 O63 Ca2 123.59(12) . .
Ca3 P6 O63 Ca2 -173.76(17) . .
O23 Ca3 O63 P6 -123.96(14) . .
O09W Ca3 O63 P6 50.80(14) . .
O10W Ca3 O63 P6 -29.66(14) . .
O13W Ca3 O63 P6 136.82(15) . .
O12W Ca3 O63 P6 143.66(12) . .
O11W Ca3 O63 P6 -35.1(2) . .
O23 Ca3 O63 Ca2 47.45(12) . .
O09W Ca3 O63 Ca2 -137.79(11) . .
O10W Ca3 O63 Ca2 141.75(12) . .
O13W Ca3 O63 Ca2 -51.77(11) . .
O12W Ca3 O63 Ca2 -44.93(17) . .
O11W Ca3 O63 Ca2 136.34(12) . .
P6 Ca3 O63 Ca2 171.4(2) . .
O62 Ca2 O63 P6 68.64(11) 2 .
O06W Ca2 O63 P6 157.19(11) . .
O05W Ca2 O63 P6 -118.42(10) . .
O08W Ca2 O63 P6 -31.88(14) . .
O07W Ca2 O63 P6 170.20(14) . .
O61 Ca2 O63 P6 -7.39(8) . .
O62 Ca2 O63 Ca3 -104.32(12) 2 .
O06W Ca2 O63 Ca3 -15.78(12) . .
O05W Ca2 O63 Ca3 68.62(12) . .
O08W Ca2 O63 Ca3 155.16(10) . .
O07W Ca2 O63 Ca3 -2.8(3) . .
O61 Ca2 O63 Ca3 179.64(14) . .
P6 Ca2 O63 Ca3 -172.96(19) . .
C61 C62 C6 C46 107.7(3) . 2_665
C63 C62 C6 C46 -72.5(4) . 2_665
