#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:57:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180457 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212676.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_7212676
loop_
_publ_author_name
'Melegari, Monica'
'Massera, Chiara'
'Ugozzoli, Franco'
'Dalcanale, Enrico'
_publ_section_title
;
 Tetraphosphonate cavitands: interplay between metal coordination and
 H-bonding in the formation of dimeric capsules
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2057
_journal_paper_doi               10.1039/c003426f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C80 H92 Ca Cl2 F12 O32 P8'
_chemical_formula_weight         2152.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                106.558(2)
_cell_angle_beta                 112.004(2)
_cell_angle_gamma                97.153(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6644(17)
_cell_length_b                   13.9674(19)
_cell_length_c                   16.164(2)
_cell_measurement_reflns_used    8578
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      1.46
_cell_volume                     2453.5(6)
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER AXS SMART 1000'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30502
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.758582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0730
_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)+(0.1183P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                5815
_reflns_number_total             11663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003426f.txt
_cod_data_source_block           tpoicacl2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212676
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 0.5000 1.0000 0.5000 0.0656(5) Uani 1 2 d S
Cl1 Cl 0.55665(13) 0.38620(12) 0.17148(11) 0.0613(4) Uani 1 1 d .
O1W O 0.3706(4) 1.0872(3) 0.5366(3) 0.0746(12) Uani 1 1 d .
O2W O 0.4400(8) 0.9916(7) 0.3408(6) 0.172(3) Uiso 1 1 d .
P1A P 0.73966(10) 1.25725(9) 0.62317(8) 0.0330(3) Uani 1 1 d .
O1A O 0.6943(2) 1.3590(2) 0.6282(2) 0.0296(6) Uani 1 1 d .
O2A O 0.8364(2) 1.2654(2) 0.5829(2) 0.0322(7) Uani 1 1 d .
O3A O 0.6449(3) 1.1607(2) 0.5659(2) 0.0437(8) Uani 1 1 d .
C1A C 0.5228(4) 1.3859(3) 0.3996(3) 0.0281(9) Uani 1 1 d .
H1A H 0.5335 1.3954 0.3484 0.030(6) Uiso 1 1 calc R
C2A C 0.6180(3) 1.3788(3) 0.4744(3) 0.0260(8) Uani 1 1 d .
C3A C 0.5976(3) 1.3637(3) 0.5490(3) 0.0265(9) Uani 1 1 d .
C4A C 0.4903(4) 1.3581(3) 0.5553(3) 0.0294(9) Uani 1 1 d .
C5A C 0.3991(3) 1.3658(3) 0.4771(3) 0.0292(9) Uani 1 1 d .
C6A C 0.4117(3) 1.3793(3) 0.3988(3) 0.0282(9) Uani 1 1 d .
C7A C 0.4756(4) 1.3511(4) 0.6416(3) 0.0381(10) Uani 1 1 d .
H7A1 H 0.5192 1.3056 0.6650 0.096(5) Uiso 1 1 calc R
H7A2 H 0.3936 1.3247 0.6242 0.096(5) Uiso 1 1 calc R
H7A3 H 0.5046 1.4187 0.6905 0.096(5) Uiso 1 1 calc R
C8A C 0.7388(3) 1.3908(3) 0.4749(3) 0.0291(9) Uani 1 1 d .
H8A1 H 0.7987 1.4242 0.5403 0.065(5) Uiso 1 1 calc R
H8A2 H 0.7467 1.4352 0.4399 0.065(5) Uiso 1 1 calc R
C9A C 0.8263(5) 1.2802(4) 0.7445(4) 0.0505(13) Uani 1 1 d .
H9A1 H 0.7764 1.2800 0.7769 0.096(5) Uiso 1 1 calc R
H9A2 H 0.8828 1.3463 0.7732 0.096(5) Uiso 1 1 calc R
H9A3 H 0.8668 1.2270 0.7495 0.096(5) Uiso 1 1 calc R
P1B P 0.71536(12) 0.89709(10) 0.24710(10) 0.0480(4) Uani 1 1 d .
O1B O 0.8160(3) 1.0027(2) 0.3052(2) 0.0427(8) Uani 1 1 d .
O2B O 0.6457(3) 0.8942(2) 0.1418(2) 0.0418(8) Uani 1 1 d .
O3B O 0.6397(3) 0.8831(3) 0.2933(3) 0.0635(11) Uani 1 1 d .
C1B C 0.7318(3) 1.2492(3) 0.3336(3) 0.0307(9) Uani 1 1 d .
H1B H 0.7023 1.2884 0.2968 0.030(6) Uiso 1 1 calc R
C2B C 0.7465(3) 1.1536(3) 0.2897(3) 0.0330(10) Uani 1 1 d .
C3B C 0.7934(3) 1.0974(3) 0.3467(3) 0.0341(10) Uani 1 1 d .
C4B C 0.8247(3) 1.1321(3) 0.4453(3) 0.0338(10) Uani 1 1 d .
C5B C 0.8042(3) 1.2269(3) 0.4838(3) 0.0290(9) Uani 1 1 d .
C6B C 0.7595(3) 1.2874(3) 0.4301(3) 0.0269(9) Uani 1 1 d .
C7B C 0.8815(4) 1.0733(4) 0.5071(4) 0.0456(12) Uani 1 1 d .
H7B1 H 0.9636 1.1082 0.5457 0.096(5) Uiso 1 1 calc R
H7B2 H 0.8738 1.0046 0.4672 0.096(5) Uiso 1 1 calc R
H7B3 H 0.8434 1.0694 0.5478 0.096(5) Uiso 1 1 calc R
C8B C 0.7057(4) 1.1121(4) 0.1829(3) 0.0383(11) Uani 1 1 d .
H8B1 H 0.7560 1.0704 0.1672 0.065(5) Uiso 1 1 calc R
H8B2 H 0.7116 1.1692 0.1606 0.065(5) Uiso 1 1 calc R
C9B C 0.7982(6) 0.8061(5) 0.2296(5) 0.091(3) Uani 1 1 d .
H9B1 H 0.8332 0.7911 0.2868 0.096(5) Uiso 1 1 calc R
H9B2 H 0.8591 0.8343 0.2149 0.096(5) Uiso 1 1 calc R
H9B3 H 0.7471 0.7436 0.1775 0.096(5) Uiso 1 1 calc R
P1C P 0.15616(10) 0.87407(8) 0.07128(8) 0.0315(3) Uani 1 1 d .
O1C O 0.2294(2) 0.8688(2) 0.0095(2) 0.0329(7) Uani 1 1 d .
O2C O 0.0912(2) 0.9632(2) 0.0601(2) 0.0322(7) Uani 1 1 d .
O3C O 0.2291(3) 0.8891(2) 0.1720(2) 0.0381(7) Uani 1 1 d .
C1C C 0.4851(4) 1.0904(3) 0.1041(3) 0.0330(10) Uani 1 1 d .
H1C H 0.5015 1.1602 0.1125 0.030(6) Uiso 1 1 calc R
C2C C 0.3679(4) 1.0343(3) 0.0631(3) 0.0296(9) Uani 1 1 d .
C3C C 0.3476(4) 0.9300(3) 0.0524(3) 0.0316(9) Uani 1 1 d .
C4C C 0.4362(4) 0.8800(3) 0.0785(3) 0.0338(10) Uani 1 1 d .
C5C C 0.5516(4) 0.9417(3) 0.1189(3) 0.0349(10) Uani 1 1 d .
C6C C 0.5783(4) 1.0467(3) 0.1330(3) 0.0321(9) Uani 1 1 d .
C7C C 0.4107(4) 0.7658(3) 0.0631(3) 0.0430(11) Uani 1 1 d .
H7C1 H 0.4143 0.7570 0.1208 0.096(5) Uiso 1 1 calc R
H7C2 H 0.4682 0.7370 0.0464 0.096(5) Uiso 1 1 calc R
H7C3 H 0.3333 0.7309 0.0122 0.096(5) Uiso 1 1 calc R
C8C C 0.2675(4) 1.0832(3) 0.0309(3) 0.0326(9) Uani 1 1 d .
H8C1 H 0.2919 1.1381 0.0111 0.065(5) Uiso 1 1 calc R
H8C2 H 0.2011 1.0316 -0.0241 0.065(5) Uiso 1 1 calc R
C9C C 0.0376(4) 0.7619(3) 0.0001(4) 0.0458(12) Uani 1 1 d .
H9C1 H 0.0677 0.7018 -0.0070 0.096(5) Uiso 1 1 calc R
H9C2 H -0.0051 0.7652 -0.0618 0.096(5) Uiso 1 1 calc R
H9C3 H -0.0143 0.7578 0.0303 0.096(5) Uiso 1 1 calc R
P1D P 0.18079(10) 1.26676(9) 0.42943(9) 0.0370(3) Uani 1 1 d .
O1D O 0.1178(2) 1.2538(2) 0.3200(2) 0.0360(7) Uani 1 1 d .
O2D O 0.2891(2) 1.3669(2) 0.4815(2) 0.0344(7) Uani 1 1 d .
O3D O 0.2133(3) 1.1729(3) 0.4415(2) 0.0519(9) Uani 1 1 d .
C1D C 0.2774(4) 1.2307(3) 0.1703(3) 0.0308(9) Uani 1 1 d .
H1D H 0.3343 1.2720 0.1630 0.030(6) Uiso 1 1 calc R
C2D C 0.2442(3) 1.2736(3) 0.2421(3) 0.0301(9) Uani 1 1 d .
C3D C 0.1594(3) 1.2102(3) 0.2514(3) 0.0307(9) Uani 1 1 d .
C4D C 0.1083(3) 1.1055(3) 0.1937(3) 0.0321(9) Uani 1 1 d .
C5D C 0.1456(3) 1.0681(3) 0.1234(3) 0.0298(9) Uani 1 1 d .
C6D C 0.2285(3) 1.1272(3) 0.1081(3) 0.0303(9) Uani 1 1 d .
C7D C 0.0202(4) 1.0388(4) 0.2110(3) 0.0407(11) Uani 1 1 d .
H7D1 H 0.0611 1.0241 0.2674 0.096(5) Uiso 1 1 calc R
H7D2 H -0.0193 0.9752 0.1570 0.096(5) Uiso 1 1 calc R
H7D3 H -0.0367 1.0751 0.2195 0.096(5) Uiso 1 1 calc R
C8D C 0.3083(4) 1.3823(3) 0.3137(3) 0.0334(10) Uani 1 1 d .
H8D1 H 0.2545 1.4138 0.3351 0.065(5) Uiso 1 1 calc R
H8D2 H 0.3365 1.4240 0.2837 0.065(5) Uiso 1 1 calc R
C9D C 0.0801(4) 1.3104(4) 0.4731(4) 0.0551(15) Uani 1 1 d .
H9D1 H 0.0048 1.2604 0.4375 0.096(5) Uiso 1 1 calc R
H9D2 H 0.0718 1.3753 0.4659 0.096(5) Uiso 1 1 calc R
H9D3 H 0.1088 1.3191 0.5395 0.096(5) Uiso 1 1 calc R
C1S C 0.8617(9) 0.5347(7) 0.2600(7) 0.112(3) Uani 1 1 d .
H1S1 H 0.9205 0.6008 0.2947 0.065(5) Uiso 1 1 calc R
H1S2 H 0.8150 0.5334 0.1962 0.065(5) Uiso 1 1 calc R
C2S C 0.9226(7) 0.4531(7) 0.2514(8) 0.107(3) Uani 1 1 d .
O1S O 0.7929(6) 0.5302(6) 0.3023(5) 0.150(3) Uani 1 1 d .
F1S F 0.8581(5) 0.3590(4) 0.2049(5) 0.166(2) Uani 1 1 d .
F2S F 0.9942(7) 0.4580(7) 0.3381(6) 0.245(4) Uani 1 1 d .
F3S F 0.9986(6) 0.4649(5) 0.2173(5) 0.1719(18) Uani 1 1 d .
C3S C 0.3497(6) 0.4789(5) 0.0169(5) 0.079(2) Uani 1 1 d .
H3S1 H 0.3458 0.5126 -0.0287 0.065(5) Uiso 1 1 calc R
H3S2 H 0.4140 0.5224 0.0780 0.065(5) Uiso 1 1 calc R
C4S C 0.2370(7) 0.4687(6) 0.0269(6) 0.081(2) Uani 1 1 d .
O2S O 0.3731(5) 0.3841(4) -0.0136(4) 0.1043(18) Uani 1 1 d .
F4S F 0.1449(4) 0.4063(4) -0.0546(4) 0.1234(18) Uani 1 1 d .
F5S F 0.2384(5) 0.4310(4) 0.0919(4) 0.1191(17) Uani 1 1 d .
F6S F 0.2113(4) 0.5608(4) 0.0486(4) 0.1182(17) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
O1W Ca1 O1W 180.000(1) . 2_676
O1W Ca1 O2W 81.3(2) . 2_676
O1W Ca1 O2W 98.7(2) 2_676 2_676
O1W Ca1 O2W 98.7(2) . .
O1W Ca1 O2W 81.3(2) 2_676 .
O2W Ca1 O2W 180.000(2) 2_676 .
O1W Ca1 O3A 90.37(13) . 2_676
O1W Ca1 O3A 89.63(13) 2_676 2_676
O2W Ca1 O3A 94.1(2) 2_676 2_676
O2W Ca1 O3A 85.9(2) . 2_676
O1W Ca1 O3A 89.63(13) . .
O1W Ca1 O3A 90.37(13) 2_676 .
O2W Ca1 O3A 85.9(2) 2_676 .
O2W Ca1 O3A 94.1(2) . .
O3A Ca1 O3A 180.000(1) 2_676 .
O3A P1A O1A 113.76(17) . .
O3A P1A O2A 112.17(17) . .
O1A P1A O2A 106.50(16) . .
O3A P1A C9A 118.4(2) . .
O1A P1A C9A 102.3(2) . .
O2A P1A C9A 102.3(2) . .
C3A O1A P1A 121.7(2) . .
C5B O2A P1A 121.0(2) . .
P1A O3A Ca1 169.6(2) . .
C2A C1A C6A 122.1(4) . .
C2A C1A H1A 118.9 . .
C6A C1A H1A 118.9 . .
C1A C2A C3A 117.0(4) . .
C1A C2A C8A 120.7(4) . .
C3A C2A C8A 122.2(4) . .
C2A C3A C4A 124.9(4) . .
C2A C3A O1A 118.4(3) . .
C4A C3A O1A 116.6(3) . .
C3A C4A C5A 114.5(4) . .
C3A C4A C7A 122.9(4) . .
C5A C4A C7A 122.6(4) . .
C6A C5A C4A 124.2(4) . .
C6A C5A O2D 118.2(4) . .
C4A C5A O2D 117.4(4) . .
C1A C6A C5A 117.3(4) . .
C1A C6A C8D 120.7(4) . .
C5A C6A C8D 122.0(4) . .
C4A C7A H7A1 109.5 . .
C4A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C4A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C2A C8A C6B 112.3(3) . .
C2A C8A H8A1 109.1 . .
C6B C8A H8A1 109.1 . .
C2A C8A H8A2 109.1 . .
C6B C8A H8A2 109.1 . .
H8A1 C8A H8A2 107.9 . .
P1A C9A H9A1 109.5 . .
P1A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
P1A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
O3B P1B O2B 113.0(2) . .
O3B P1B O1B 112.6(2) . .
O2B P1B O1B 107.69(19) . .
O3B P1B C9B 118.9(3) . .
O2B P1B C9B 101.7(3) . .
O1B P1B C9B 101.7(3) . .
C3B O1B P1B 122.3(3) . .
C5C O2B P1B 121.1(3) . .
C6B C1B C2B 122.2(4) . .
C6B C1B H1B 118.9 . .
C2B C1B H1B 118.9 . .
C1B C2B C3B 117.8(4) . .
C1B C2B C8B 119.7(4) . .
C3B C2B C8B 122.4(4) . .
C2B C3B C4B 123.0(4) . .
C2B C3B O1B 119.2(4) . .
C4B C3B O1B 117.8(4) . .
C5B C4B C3B 116.0(4) . .
C5B C4B C7B 121.6(4) . .
C3B C4B C7B 122.4(4) . .
C6B C5B C4B 123.3(4) . .
C6B C5B O2A 118.9(4) . .
C4B C5B O2A 117.7(4) . .
C1B C6B C5B 117.7(4) . .
C1B C6B C8A 120.5(4) . .
C5B C6B C8A 121.8(4) . .
C4B C7B H7B1 109.5 . .
C4B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C4B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C2B C8B C6C 110.3(3) . .
C2B C8B H8B1 109.6 . .
C6C C8B H8B1 109.6 . .
C2B C8B H8B2 109.6 . .
C6C C8B H8B2 109.6 . .
H8B1 C8B H8B2 108.1 . .
P1B C9B H9B1 109.5 . .
P1B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
P1B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
O3C P1C O2C 112.99(17) . .
O3C P1C O1C 113.23(17) . .
O2C P1C O1C 106.55(16) . .
O3C P1C C9C 118.9(2) . .
O2C P1C C9C 101.54(19) . .
O1C P1C C9C 102.2(2) . .
C3C O1C P1C 119.8(2) . .
C5D O2C P1C 121.6(2) . .
C6C C1C C2C 122.7(4) . .
C6C C1C H1C 118.7 . .
C2C C1C H1C 118.7 . .
C1C C2C C3C 116.6(4) . .
C1C C2C C8C 121.8(4) . .
C3C C2C C8C 121.5(4) . .
C4C C3C C2C 124.2(4) . .
C4C C3C O1C 116.9(4) . .
C2C C3C O1C 118.8(4) . .
C3C C4C C5C 115.7(4) . .
C3C C4C C7C 122.7(4) . .
C5C C4C C7C 121.6(4) . .
C4C C5C C6C 123.1(4) . .
C4C C5C O2B 118.4(4) . .
C6C C5C O2B 118.3(4) . .
C1C C6C C5C 117.7(4) . .
C1C C6C C8B 121.1(4) . .
C5C C6C C8B 121.1(4) . .
C4C C7C H7C1 109.5 . .
C4C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
C4C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
C6D C8C C2C 112.9(3) . .
C6D C8C H8C1 109.0 . .
C2C C8C H8C1 109.0 . .
C6D C8C H8C2 109.0 . .
C2C C8C H8C2 109.0 . .
H8C1 C8C H8C2 107.8 . .
P1C C9C H9C1 109.5 . .
P1C C9C H9C2 109.5 . .
H9C1 C9C H9C2 109.5 . .
P1C C9C H9C3 109.5 . .
H9C1 C9C H9C3 109.5 . .
H9C2 C9C H9C3 109.5 . .
O3D P1D O1D 112.14(18) . .
O3D P1D O2D 113.98(18) . .
O1D P1D O2D 107.38(17) . .
O3D P1D C9D 117.9(3) . .
O1D P1D C9D 102.4(2) . .
O2D P1D C9D 101.8(2) . .
C3D O1D P1D 123.9(3) . .
C5A O2D P1D 122.5(2) . .
C2D C1D C6D 122.5(4) . .
C2D C1D H1D 118.8 . .
C6D C1D H1D 118.8 . .
C1D C2D C3D 117.5(4) . .
C1D C2D C8D 120.5(4) . .
C3D C2D C8D 121.7(4) . .
C2D C3D C4D 123.5(4) . .
C2D C3D O1D 118.7(4) . .
C4D C3D O1D 117.7(4) . .
C5D C4D C3D 115.7(4) . .
C5D C4D C7D 123.5(4) . .
C3D C4D C7D 120.8(4) . .
C4D C5D C6D 124.3(4) . .
C4D C5D O2C 117.3(4) . .
C6D C5D O2C 118.3(4) . .
C5D C6D C1D 116.5(4) . .
C5D C6D C8C 122.7(4) . .
C1D C6D C8C 120.8(4) . .
C4D C7D H7D1 109.5 . .
C4D C7D H7D2 109.5 . .
H7D1 C7D H7D2 109.5 . .
C4D C7D H7D3 109.5 . .
H7D1 C7D H7D3 109.5 . .
H7D2 C7D H7D3 109.5 . .
C2D C8D C6A 109.8(3) . .
C2D C8D H8D1 109.7 . .
C6A C8D H8D1 109.7 . .
C2D C8D H8D2 109.7 . .
C6A C8D H8D2 109.7 . .
H8D1 C8D H8D2 108.2 . .
P1D C9D H9D1 109.5 . .
P1D C9D H9D2 109.5 . .
H9D1 C9D H9D2 109.5 . .
P1D C9D H9D3 109.5 . .
H9D1 C9D H9D3 109.5 . .
H9D2 C9D H9D3 109.5 . .
O1S C1S C2S 116.1(9) . .
O1S C1S H1S1 108.2 . .
C2S C1S H1S1 108.2 . .
O1S C1S H1S2 108.2 . .
C2S C1S H1S2 108.2 . .
H1S1 C1S H1S2 107.4 . .
F3S C2S F1S 106.8(10) . .
F3S C2S F2S 99.6(7) . .
F1S C2S F2S 107.1(8) . .
F3S C2S C1S 114.8(8) . .
F1S C2S C1S 117.2(7) . .
F2S C2S C1S 109.6(10) . .
O2S C3S C4S 112.3(6) . .
O2S C3S H3S1 109.1 . .
C4S C3S H3S1 109.1 . .
O2S C3S H3S2 109.1 . .
C4S C3S H3S2 109.1 . .
H3S1 C3S H3S2 107.9 . .
F5S C4S F4S 106.4(6) . .
F5S C4S F6S 108.2(7) . .
F4S C4S F6S 105.7(6) . .
F5S C4S C3S 112.9(6) . .
F4S C4S C3S 112.2(7) . .
F6S C4S C3S 111.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1W 2.309(4) .
Ca1 O1W 2.309(4) 2_676
Ca1 O2W 2.356(8) 2_676
Ca1 O2W 2.356(8) .
Ca1 O3A 2.385(3) 2_676
Ca1 O3A 2.385(3) .
P1A O3A 1.472(3) .
P1A O1A 1.591(3) .
P1A O2A 1.595(3) .
P1A C9A 1.759(5) .
O1A C3A 1.427(5) .
O2A C5B 1.409(5) .
C1A C2A 1.390(6) .
C1A C6A 1.393(6) .
C1A H1A 0.9300 .
C2A C3A 1.388(6) .
C2A C8A 1.516(5) .
C3A C4A 1.395(6) .
C4A C5A 1.399(6) .
C4A C7A 1.502(6) .
C5A C6A 1.394(6) .
C5A O2D 1.423(5) .
C6A C8D 1.519(6) .
C7A H7A1 0.9600 .
C7A H7A2 0.9600 .
C7A H7A3 0.9600 .
C8A C6B 1.523(5) .
C8A H8A1 0.9700 .
C8A H8A2 0.9700 .
C9A H9A1 0.9600 .
C9A H9A2 0.9600 .
C9A H9A3 0.9600 .
P1B O3B 1.444(4) .
P1B O2B 1.582(4) .
P1B O1B 1.590(3) .
P1B C9B 1.773(6) .
O1B C3B 1.419(5) .
O2B C5C 1.415(5) .
C1B C6B 1.382(6) .
C1B C2B 1.393(6) .
C1B H1B 0.9300 .
C2B C3B 1.392(6) .
C2B C8B 1.506(6) .
C3B C4B 1.404(6) .
C4B C5B 1.394(6) .
C4B C7B 1.507(6) .
C5B C6B 1.399(6) .
C7B H7B1 0.9600 .
C7B H7B2 0.9600 .
C7B H7B3 0.9600 .
C8B C6C 1.526(6) .
C8B H8B1 0.9700 .
C8B H8B2 0.9700 .
C9B H9B1 0.9600 .
C9B H9B2 0.9600 .
C9B H9B3 0.9600 .
P1C O3C 1.476(3) .
P1C O2C 1.591(3) .
P1C O1C 1.591(3) .
P1C C9C 1.768(4) .
O1C C3C 1.420(5) .
O2C C5D 1.426(5) .
C1C C6C 1.383(6) .
C1C C2C 1.391(6) .
C1C H1C 0.9300 .
C2C C3C 1.396(6) .
C2C C8C 1.509(6) .
C3C C4C 1.389(6) .
C4C C5C 1.399(6) .
C4C C7C 1.516(6) .
C5C C6C 1.395(6) .
C7C H7C1 0.9600 .
C7C H7C2 0.9600 .
C7C H7C3 0.9600 .
C8C C6D 1.510(6) .
C8C H8C1 0.9700 .
C8C H8C2 0.9700 .
C9C H9C1 0.9600 .
C9C H9C2 0.9600 .
C9C H9C3 0.9600 .
P1D O3D 1.465(4) .
P1D O1D 1.589(3) .
P1D O2D 1.592(3) .
P1D C9D 1.766(5) .
O1D C3D 1.418(5) .
C1D C2D 1.384(6) .
C1D C6D 1.401(6) .
C1D H1D 0.9300 .
C2D C3D 1.386(6) .
C2D C8D 1.514(6) .
C3D C4D 1.400(6) .
C4D C5D 1.383(6) .
C4D C7D 1.521(6) .
C5D C6D 1.393(6) .
C7D H7D1 0.9600 .
C7D H7D2 0.9600 .
C7D H7D3 0.9600 .
C8D H8D1 0.9700 .
C8D H8D2 0.9700 .
C9D H9D1 0.9600 .
C9D H9D2 0.9600 .
C9D H9D3 0.9600 .
C1S O1S 1.299(9) .
C1S C2S 1.457(12) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C2S F3S 1.292(10) .
C2S F1S 1.292(9) .
C2S F2S 1.329(11) .
C3S O2S 1.385(8) .
C3S C4S 1.490(10) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
C4S F5S 1.298(7) .
C4S F4S 1.340(8) .
C4S F6S 1.347(8) .
