#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:31:00 +0100 (jue 24 de mar de 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001066.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_7001066
loop_
_publ_author_name
'Orzechowski, Lars'
'Jansen, Georg'
'Lutz, Martin'
'Harder, Sjoerd'
_publ_section_title
;
 Calcium carbene complexes with boranophosphorano side-arms:
 CaC[P(Ph)2BH3]2
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2958
_journal_page_last               2964
_journal_paper_doi               10.1039/b823224e
_journal_year                    2009
_chemical_formula_moiety         'C58 H68 B4 Ca2 O2 P4'
_chemical_formula_sum            'C73 H83 B4 Ca2 O2 P4'
_chemical_formula_weight         1239.67
_chemical_name_common            Ca=C(PPh2BH3)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.6520(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.64370(10)
_cell_length_b                   11.29430(10)
_cell_length_c                   33.4613(3)
_cell_measurement_reflns_used    129226
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.02
_cell_volume                     6910.62(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            76064
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1067P)²+1.5059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                8730
_reflns_number_total             12965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823224e.txt
_cod_data_source_block           hasj95
_cod_original_cell_volume        6910.62(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7001066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.17456(3) 0.31760(5) 0.74615(2) 0.02696(17) Uani 1 1 d . . .
Ca2 Ca 0.28831(3) 0.31893(6) 0.69552(2) 0.02911(17) Uani 1 1 d . . .
B1 B 0.2014(2) 0.5482(4) 0.77943(17) 0.0433(10) Uani 1 1 d . . .
B2 B 0.3845(2) 0.1647(3) 0.76037(14) 0.0345(9) Uani 1 1 d . . .
B3 B 0.1659(2) 0.0783(3) 0.73445(13) 0.0310(8) Uani 1 1 d . . .
B4 B 0.1935(2) 0.4637(3) 0.62624(14) 0.0340(9) Uani 1 1 d . . .
O1 O 0.06205(12) 0.33868(18) 0.74893(7) 0.0302(5) Uani 1 1 d . . .
O2 O 0.37554(17) 0.3559(3) 0.66846(11) 0.0685(9) Uani 1 1 d . . .
P1 P 0.30193(5) 0.51639(7) 0.79351(3) 0.0312(2) Uani 1 1 d . . .
P2 P 0.36852(4) 0.26479(8) 0.80279(3) 0.0296(2) Uani 1 1 d . . .
P3 P 0.12657(4) 0.11834(7) 0.67059(3) 0.02453(19) Uani 1 1 d . . .
P4 P 0.11453(5) 0.36277(7) 0.62175(3) 0.0262(2) Uani 1 1 d . . .
C1 C 0.31002(17) 0.3780(3) 0.77403(11) 0.0297(7) Uani 1 1 d . . .
C2 C 0.33347(18) 0.6338(3) 0.76915(11) 0.0336(8) Uani 1 1 d . . .
C3 C 0.3089(2) 0.7501(3) 0.76701(13) 0.0457(9) Uani 1 1 d . . .
H3 H 0.2733 0.7667 0.7767 0.055 Uiso 1 1 calc R . .
C4 C 0.3351(2) 0.8411(3) 0.75114(14) 0.0511(10) Uani 1 1 d . . .
H4 H 0.3173 0.9194 0.7497 0.061 Uiso 1 1 calc R . .
C5 C 0.3874(2) 0.8186(4) 0.73727(15) 0.0558(11) Uani 1 1 d . . .
H5 H 0.4064 0.8815 0.7270 0.067 Uiso 1 1 calc R . .
C6 C 0.4119(2) 0.7040(4) 0.73842(15) 0.0573(11) Uani 1 1 d . . .
H6 H 0.4470 0.6881 0.7282 0.069 Uiso 1 1 calc R . .
C7 C 0.3856(2) 0.6121(3) 0.75440(13) 0.0433(9) Uani 1 1 d . . .
H7 H 0.4031 0.5339 0.7553 0.052 Uiso 1 1 calc R . .
C8 C 0.3597(2) 0.5475(3) 0.85397(12) 0.0441(9) Uani 1 1 d . . .
C9 C 0.4330(2) 0.5773(4) 0.87095(14) 0.0595(11) Uani 1 1 d . . .
H9 H 0.4537 0.5828 0.8509 0.071 Uiso 1 1 calc R . .
C10 C 0.4764(3) 0.5992(5) 0.91604(16) 0.0838(16) Uani 1 1 d . . .
H10 H 0.5265 0.6186 0.9267 0.101 Uiso 1 1 calc R . .
C11 C 0.4486(4) 0.5935(6) 0.94558(18) 0.107(2) Uani 1 1 d . . .
H11 H 0.4789 0.6099 0.9766 0.128 Uiso 1 1 calc R . .
C12 C 0.3761(4) 0.5637(5) 0.93032(17) 0.096(2) Uani 1 1 d . . .
H12 H 0.3566 0.5584 0.9510 0.116 Uiso 1 1 calc R . .
C13 C 0.3314(3) 0.5414(4) 0.88436(15) 0.0705(14) Uani 1 1 d . . .
H13 H 0.2813 0.5220 0.8739 0.085 Uiso 1 1 calc R . .
C14 C 0.33163(18) 0.1729(3) 0.83322(11) 0.0359(8) Uani 1 1 d . . .
C15 C 0.2841(2) 0.2222(4) 0.84748(12) 0.0465(9) Uani 1 1 d . . .
H15 H 0.2761 0.3053 0.8452 0.056 Uiso 1 1 calc R . .
C16 C 0.2478(3) 0.1519(5) 0.86505(15) 0.0676(13) Uani 1 1 d . . .
H16 H 0.2156 0.1869 0.8747 0.081 Uiso 1 1 calc R . .
C17 C 0.2591(3) 0.0302(5) 0.86827(16) 0.0780(15) Uani 1 1 d . . .
H17 H 0.2338 -0.0185 0.8796 0.094 Uiso 1 1 calc R . .
C18 C 0.3071(3) -0.0201(4) 0.85506(15) 0.0670(13) Uani 1 1 d . . .
H18 H 0.3150 -0.1032 0.8577 0.080 Uiso 1 1 calc R . .
C19 C 0.3440(2) 0.0498(3) 0.83787(12) 0.0483(10) Uani 1 1 d . . .
H19 H 0.3775 0.0145 0.8293 0.058 Uiso 1 1 calc R . .
C20 C 0.45998(18) 0.3024(3) 0.84765(12) 0.0384(8) Uani 1 1 d . . .
C21 C 0.4812(2) 0.2850(4) 0.89267(14) 0.0590(11) Uani 1 1 d . . .
H21 H 0.4474 0.2537 0.9017 0.071 Uiso 1 1 calc R . .
C22 C 0.5524(3) 0.3132(6) 0.92531(15) 0.0842(17) Uani 1 1 d . . .
H22 H 0.5660 0.3037 0.9564 0.101 Uiso 1 1 calc R . .
C23 C 0.6022(3) 0.3541(6) 0.91272(18) 0.0928(19) Uani 1 1 d . . .
H23 H 0.6513 0.3676 0.9349 0.111 Uiso 1 1 calc R . .
C24 C 0.5813(2) 0.3763(5) 0.86748(17) 0.0829(17) Uani 1 1 d . . .
H24 H 0.6151 0.4096 0.8588 0.099 Uiso 1 1 calc R . .
C25 C 0.5108(2) 0.3495(4) 0.83521(14) 0.0586(12) Uani 1 1 d . . .
H25 H 0.4967 0.3632 0.8043 0.070 Uiso 1 1 calc R . .
C26 C 0.14883(17) 0.2628(3) 0.66584(10) 0.0263(7) Uani 1 1 d . . .
C27 C 0.02923(17) 0.0734(3) 0.64587(10) 0.0287(7) Uani 1 1 d . . .
C28 C -0.00150(19) -0.0189(3) 0.61531(12) 0.0376(8) Uani 1 1 d . . .
H28 H 0.0268 -0.0574 0.6034 0.045 Uiso 1 1 calc R . .
C29 C -0.0731(2) -0.0560(3) 0.60182(14) 0.0466(10) Uani 1 1 d . . .
H29 H -0.0936 -0.1183 0.5805 0.056 Uiso 1 1 calc R . .
C30 C -0.1145(2) -0.0018(3) 0.61952(14) 0.0473(10) Uani 1 1 d . . .
H30 H -0.1628 -0.0286 0.6110 0.057 Uiso 1 1 calc R . .
C31 C -0.08548(19) 0.0908(3) 0.64943(12) 0.0421(9) Uani 1 1 d . . .
H31 H -0.1139 0.1283 0.6614 0.051 Uiso 1 1 calc R . .
C32 C -0.01491(18) 0.1292(3) 0.66201(11) 0.0331(7) Uani 1 1 d . . .
H32 H 0.0041 0.1945 0.6820 0.040 Uiso 1 1 calc R . .
C33 C 0.16426(17) 0.0106(3) 0.64576(11) 0.0301(7) Uani 1 1 d . . .
C34 C 0.1916(3) 0.0460(4) 0.61715(14) 0.0593(12) Uani 1 1 d . . .
H34 H 0.1889 0.1270 0.6088 0.071 Uiso 1 1 calc R . .
C35 C 0.2234(3) -0.0363(5) 0.60027(18) 0.0900(19) Uani 1 1 d . . .
H35 H 0.2426 -0.0107 0.5808 0.108 Uiso 1 1 calc R . .
C36 C 0.2270(2) -0.1542(4) 0.61161(15) 0.0589(12) Uani 1 1 d . . .
H36 H 0.2470 -0.2103 0.5992 0.071 Uiso 1 1 calc R . .
C37 C 0.2019(2) -0.1898(3) 0.64066(14) 0.0475(10) Uani 1 1 d . . .
H37 H 0.2054 -0.2707 0.6492 0.057 Uiso 1 1 calc R . .
C38 C 0.1712(2) -0.1086(3) 0.65788(13) 0.0408(9) Uani 1 1 d . . .
H38 H 0.1544 -0.1347 0.6785 0.049 Uiso 1 1 calc R . .
C39 C 0.04149(17) 0.4570(3) 0.62138(10) 0.0279(7) Uani 1 1 d . . .
C40 C -0.03040(19) 0.4169(3) 0.60414(11) 0.0357(8) Uani 1 1 d . . .
H40 H -0.0419 0.3378 0.5935 0.043 Uiso 1 1 calc R . .
C41 C -0.08559(19) 0.4914(3) 0.60233(12) 0.0404(8) Uani 1 1 d . . .
H41 H -0.1345 0.4633 0.5901 0.048 Uiso 1 1 calc R . .
C42 C -0.0692(2) 0.6054(3) 0.61826(12) 0.0404(9) Uani 1 1 d . . .
H42 H -0.1069 0.6562 0.6168 0.048 Uiso 1 1 calc R . .
C43 C 0.0018(2) 0.6464(3) 0.63632(11) 0.0376(8) Uani 1 1 d . . .
H43 H 0.0130 0.7249 0.6477 0.045 Uiso 1 1 calc R . .
C44 C 0.05720(19) 0.5726(3) 0.63781(10) 0.0316(7) Uani 1 1 d . . .
H44 H 0.1059 0.6014 0.6501 0.038 Uiso 1 1 calc R . .
C45 C 0.06775(18) 0.3087(3) 0.56285(10) 0.0315(7) Uani 1 1 d . . .
C46 C 0.0301(2) 0.2035(3) 0.55039(12) 0.0478(10) Uani 1 1 d . . .
H46 H 0.0316 0.1513 0.5731 0.057 Uiso 1 1 calc R . .
C47 C -0.0104(3) 0.1717(3) 0.50514(13) 0.0546(11) Uani 1 1 d . . .
H47 H -0.0368 0.0994 0.4973 0.065 Uiso 1 1 calc R . .
C48 C -0.0120(2) 0.2453(3) 0.47183(12) 0.0487(10) Uani 1 1 d . . .
H48 H -0.0399 0.2248 0.4409 0.058 Uiso 1 1 calc R . .
C49 C 0.0271(2) 0.3476(4) 0.48390(12) 0.0525(10) Uani 1 1 d . . .
H49 H 0.0276 0.3976 0.4612 0.063 Uiso 1 1 calc R . .
C50 C 0.0663(2) 0.3801(3) 0.52891(12) 0.0443(9) Uani 1 1 d . . .
H50 H 0.0927 0.4526 0.5365 0.053 Uiso 1 1 calc R . .
C51 C 0.03609(19) 0.2777(3) 0.77699(12) 0.0364(8) Uani 1 1 d . . .
H51A H 0.0682 0.2953 0.8093 0.047 Uiso 1 1 calc R . .
H51B H 0.0358 0.1910 0.7725 0.047 Uiso 1 1 calc R . .
C52 C -0.0412(2) 0.3223(3) 0.76282(13) 0.0417(9) Uani 1 1 d . . .
H52A H -0.0426 0.3731 0.7865 0.054 Uiso 1 1 calc R . .
H52B H -0.0756 0.2554 0.7567 0.054 Uiso 1 1 calc R . .
C53 C -0.06046(18) 0.3937(3) 0.71973(11) 0.0379(8) Uani 1 1 d . . .
H53A H -0.0836 0.3431 0.6925 0.049 Uiso 1 1 calc R . .
H53B H -0.0935 0.4605 0.7166 0.049 Uiso 1 1 calc R . .
C54 C 0.01310(19) 0.4370(3) 0.72742(12) 0.0370(8) Uani 1 1 d . . .
H54A H 0.0124 0.4575 0.6985 0.048 Uiso 1 1 calc R . .
H54B H 0.0281 0.5076 0.7472 0.048 Uiso 1 1 calc R . .
C55 C 0.4055(5) 0.2682(6) 0.6512(3) 0.131(3) Uani 1 1 d . . .
H55A H 0.3661 0.2222 0.6269 0.171 Uiso 1 1 calc R . .
H55B H 0.4373 0.2131 0.6754 0.171 Uiso 1 1 calc R . .
C56 C 0.4493(6) 0.3369(8) 0.6333(3) 0.178(5) Uani 1 1 d . . .
H56A H 0.5022 0.3305 0.6543 0.231 Uiso 1 1 calc R . .
H56B H 0.4402 0.3056 0.6035 0.231 Uiso 1 1 calc R . .
C57 C 0.4263(4) 0.4566(7) 0.6293(3) 0.129(3) Uani 1 1 d . . .
H57A H 0.4685 0.5109 0.6384 0.167 Uiso 1 1 calc R . .
H57B H 0.3899 0.4748 0.5978 0.167 Uiso 1 1 calc R . .
C58 C 0.3948(5) 0.4678(6) 0.6588(3) 0.136(3) Uani 1 1 d . . .
H58A H 0.4301 0.5063 0.6871 0.177 Uiso 1 1 calc R . .
H58B H 0.3507 0.5184 0.6445 0.177 Uiso 1 1 calc R . .
C59A C 0.3032(3) 0.1886(5) 0.4783(2) 0.111(5) Uiso 0.745(6) 1 d PG A 1
H59A H 0.3390 0.1868 0.4680 0.134 Uiso 0.745(6) 1 calc PR A 1
C60A C 0.2760(3) 0.2964(4) 0.4839(2) 0.096(3) Uiso 0.745(6) 1 d PG A 1
H60A H 0.2931 0.3683 0.4774 0.116 Uiso 0.745(6) 1 calc PR A 1
C61A C 0.2236(3) 0.2992(3) 0.49904(17) 0.067(3) Uiso 0.745(6) 1 d PG A 1
H61A H 0.2050 0.3729 0.5029 0.080 Uiso 0.745(6) 1 calc PR A 1
C62A C 0.1986(2) 0.1941(4) 0.50858(16) 0.073(2) Uiso 0.745(6) 1 d PG A 1
H62A H 0.1628 0.1959 0.5189 0.087 Uiso 0.745(6) 1 calc PR A 1
C63A C 0.2258(3) 0.0863(3) 0.50299(17) 0.079(2) Uiso 0.745(6) 1 d PG A 1
H63A H 0.2087 0.0144 0.5095 0.094 Uiso 0.745(6) 1 calc PR A 1
C64A C 0.2782(3) 0.0835(4) 0.48786(18) 0.087(2) Uiso 0.745(6) 1 d PG A 1
H64A H 0.2968 0.0098 0.4840 0.104 Uiso 0.745(6) 1 calc PR A 1
C59B C 0.2970(7) 0.2027(11) 0.4728(4) 0.051(7) Uiso 0.255(6) 1 d PG A 2
H59B H 0.3128 0.1970 0.4504 0.061 Uiso 0.255(6) 1 calc PR A 2
C60B C 0.2470(8) 0.2894(11) 0.4695(5) 0.055(5) Uiso 0.255(6) 1 d PG A 2
H60B H 0.2286 0.3429 0.4448 0.065 Uiso 0.255(6) 1 calc PR A 2
C61B C 0.2238(9) 0.2978(13) 0.5024(6) 0.19(3) Uiso 0.255(6) 1 d PG A 2
H61B H 0.1896 0.3570 0.5001 0.230 Uiso 0.255(6) 1 calc PR A 2
C62B C 0.2508(10) 0.2195(16) 0.5385(5) 0.108(9) Uiso 0.255(6) 1 d PG A 2
H62B H 0.2350 0.2252 0.5610 0.129 Uiso 0.255(6) 1 calc PR A 2
C63B C 0.3008(9) 0.1328(13) 0.5419(4) 0.110(9) Uiso 0.255(6) 1 d PG A 2
H63B H 0.3192 0.0793 0.5666 0.132 Uiso 0.255(6) 1 calc PR A 2
C64B C 0.3239(7) 0.1244(11) 0.5090(5) 0.077(6) Uiso 0.255(6) 1 d PG A 2
H64B H 0.3582 0.0651 0.5113 0.092 Uiso 0.255(6) 1 calc PR A 2
C65 C 0.7104(3) 0.1767(4) 0.02853(17) 0.0734(14) Uani 1 1 d . . .
H65 H 0.6749 0.1693 0.0390 0.088 Uiso 1 1 calc R . .
C66 C 0.7665(3) 0.2556(5) 0.04847(19) 0.0786(15) Uani 1 1 d . . .
H66 H 0.7709 0.3023 0.0732 0.094 Uiso 1 1 calc R . .
C67 C 0.8166(3) 0.2669(4) 0.0324(2) 0.0803(16) Uani 1 1 d . . .
H67 H 0.8554 0.3223 0.0461 0.096 Uiso 1 1 calc R . .
C68 C 0.8111(3) 0.1999(5) -0.00267(18) 0.0774(15) Uani 1 1 d . . .
H68 H 0.8464 0.2074 -0.0132 0.093 Uiso 1 1 calc R . .
C69 C 0.7550(3) 0.1219(5) -0.02272(17) 0.0893(18) Uani 1 1 d . . .
H69 H 0.7502 0.0771 -0.0480 0.107 Uiso 1 1 calc R . .
C70 C 0.7054(3) 0.1076(5) -0.00685(18) 0.0855(17) Uani 1 1 d . . .
H70 H 0.6676 0.0504 -0.0201 0.103 Uiso 1 1 calc R . .
C71 C 0.5567(4) 0.9455(7) 0.0328(2) 0.116(2) Uani 1 1 d . . .
H71 H 0.5988 0.9092 0.0561 0.139 Uiso 1 1 calc R . .
C72 C 0.5209(3) 1.0340(9) 0.04223(19) 0.139(3) Uani 1 1 d . . .
H72 H 0.5350 1.0540 0.0727 0.166 Uiso 1 1 calc R . .
C73 C 0.5305(4) 0.9104(6) -0.0109(2) 0.117(2) Uani 1 1 d . . .
H73 H 0.5512 0.8434 -0.0179 0.140 Uiso 1 1 calc R . .
H101 H 0.1705(19) 0.535(3) 0.7422(12) 0.043(10) Uiso 1 1 d . . .
H102 H 0.189(2) 0.477(3) 0.8010(12) 0.051(10) Uiso 1 1 d . . .
H103 H 0.196(2) 0.634(4) 0.7924(13) 0.061(12) Uiso 1 1 d . . .
H201 H 0.326(2) 0.133(4) 0.7301(14) 0.069(13) Uiso 1 1 d . . .
H202 H 0.4105(19) 0.226(3) 0.7441(11) 0.045(10) Uiso 1 1 d . . .
H203 H 0.4300(19) 0.088(3) 0.7802(12) 0.047(10) Uiso 1 1 d . . .
H301 H 0.2216(19) 0.118(3) 0.7512(11) 0.037(9) Uiso 1 1 d . . .
H302 H 0.1281(17) 0.121(3) 0.7474(10) 0.033(9) Uiso 1 1 d . . .
H303 H 0.1686(16) -0.015(3) 0.7410(10) 0.025(8) Uiso 1 1 d . . .
H401 H 0.2222(19) 0.499(3) 0.6613(12) 0.043(10) Uiso 1 1 d . . .
H402 H 0.2305(19) 0.400(3) 0.6180(11) 0.045(10) Uiso 1 1 d . . .
H403 H 0.1754(17) 0.542(3) 0.6030(11) 0.037(9) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 C26 109.53(9) . . ?
O1 Ca1 C1 150.25(9) . . ?
C26 Ca1 C1 96.02(10) . . ?
O1 Ca1 B3 95.99(10) . . ?
C26 Ca1 B3 69.02(10) . . ?
C1 Ca1 B3 107.51(11) . . ?
O1 Ca1 B1 84.70(10) . . ?
C26 Ca1 B1 123.45(13) . . ?
C1 Ca1 B1 68.21(11) . . ?
B3 Ca1 B1 166.54(13) . . ?
O1 Ca1 P3 98.76(6) . . ?
C26 Ca1 P3 32.72(7) . . ?
C1 Ca1 P3 110.98(7) . . ?
B3 Ca1 P3 37.67(8) . . ?
B1 Ca1 P3 155.56(11) . . ?
O1 Ca1 P1 119.64(6) . . ?
C26 Ca1 P1 113.87(7) . . ?
C1 Ca1 P1 31.95(7) . . ?
B3 Ca1 P1 137.61(9) . . ?
B1 Ca1 P1 36.34(9) . . ?
P3 Ca1 P1 139.31(3) . . ?
O1 Ca1 Ca2 155.70(6) . . ?
C26 Ca1 Ca2 49.28(7) . . ?
C1 Ca1 Ca2 46.76(7) . . ?
B3 Ca1 Ca2 87.06(8) . . ?
B1 Ca1 Ca2 97.85(9) . . ?
P3 Ca1 Ca2 69.34(2) . . ?
P1 Ca1 Ca2 70.03(2) . . ?
O1 Ca1 H101 83.8(8) . . ?
C26 Ca1 H101 101.5(8) . . ?
C1 Ca1 H101 76.1(8) . . ?
B3 Ca1 H101 170.0(8) . . ?
B1 Ca1 H101 23.5(8) . . ?
P3 Ca1 H101 132.4(8) . . ?
P1 Ca1 H101 48.5(8) . . ?
Ca2 Ca1 H101 89.0(8) . . ?
O1 Ca1 H102 71.6(8) . . ?
C26 Ca1 H102 147.6(9) . . ?
C1 Ca1 H102 78.6(8) . . ?
B3 Ca1 H102 143.2(9) . . ?
B1 Ca1 H102 25.2(8) . . ?
P3 Ca1 H102 170.1(8) . . ?
P1 Ca1 H102 49.3(9) . . ?
Ca2 Ca1 H102 118.6(9) . . ?
H101 Ca1 H102 46.1(12) . . ?
O1 Ca1 H301 117.1(8) . . ?
C26 Ca1 H301 74.4(8) . . ?
C1 Ca1 H301 83.7(8) . . ?
B3 Ca1 H301 24.1(8) . . ?
B1 Ca1 H301 147.2(8) . . ?
P3 Ca1 H301 50.6(8) . . ?
P1 Ca1 H301 113.6(8) . . ?
Ca2 Ca1 H301 72.5(8) . . ?
H101 Ca1 H301 158.9(11) . . ?
H102 Ca1 H301 135.4(11) . . ?
O1 Ca1 H302 71.9(8) . . ?
C26 Ca1 H302 84.6(7) . . ?
C1 Ca1 H302 127.1(8) . . ?
B3 Ca1 H302 25.2(8) . . ?
B1 Ca1 H302 148.8(8) . . ?
P3 Ca1 H302 52.2(7) . . ?
P1 Ca1 H302 149.2(7) . . ?
Ca2 Ca1 H302 112.0(8) . . ?
H101 Ca1 H302 155.6(11) . . ?
H102 Ca1 H302 124.2(11) . . ?
H301 Ca1 H302 45.4(11) . . ?
O2 Ca2 C1 122.80(11) . . ?
O2 Ca2 C26 140.88(10) . . ?
C1 Ca2 C26 95.15(10) . . ?
O2 Ca2 B4 86.77(11) . . ?
C1 Ca2 B4 115.32(11) . . ?
C26 Ca2 B4 66.72(10) . . ?
O2 Ca2 B2 90.84(11) . . ?
C1 Ca2 B2 68.73(11) . . ?
C26 Ca2 B2 113.69(11) . . ?
B4 Ca2 B2 175.95(12) . . ?
O2 Ca2 P2 111.36(8) . . ?
C1 Ca2 P2 31.71(7) . . ?
C26 Ca2 P2 106.14(7) . . ?
B4 Ca2 P2 147.03(9) . . ?
B2 Ca2 P2 37.02(8) . . ?
O2 Ca2 P4 115.83(8) . . ?
C1 Ca2 P4 109.95(7) . . ?
C26 Ca2 P4 31.20(6) . . ?
B4 Ca2 P4 35.73(8) . . ?
B2 Ca2 P4 144.19(9) . . ?
P2 Ca2 P4 132.35(3) . . ?
O2 Ca2 Ca1 168.68(9) . . ?
C1 Ca2 Ca1 48.08(7) . . ?
C26 Ca2 Ca1 47.09(7) . . ?
B4 Ca2 Ca1 92.06(8) . . ?
B2 Ca2 Ca1 90.92(9) . . ?
P2 Ca2 Ca1 64.68(2) . . ?
P4 Ca2 Ca1 67.73(2) . . ?
O2 Ca2 H201 102.1(10) . . ?
C1 Ca2 H201 82.3(10) . . ?
C26 Ca2 H201 91.2(10) . . ?
B4 Ca2 H201 152.0(11) . . ?
B2 Ca2 H201 25.9(10) . . ?
P2 Ca2 H201 53.3(10) . . ?
P4 Ca2 H201 119.6(11) . . ?
Ca1 Ca2 H201 84.1(10) . . ?
O2 Ca2 H202 67.2(8) . . ?
C1 Ca2 H202 78.4(8) . . ?
C26 Ca2 H202 137.1(8) . . ?
B4 Ca2 H202 153.7(8) . . ?
B2 Ca2 H202 24.6(8) . . ?
P2 Ca2 H202 50.2(8) . . ?
P4 Ca2 H202 163.6(8) . . ?
Ca1 Ca2 H202 112.7(8) . . ?
H201 Ca2 H202 46.0(13) . . ?
O2 Ca2 H401 91.9(8) . . ?
C1 Ca2 H401 93.4(8) . . ?
C26 Ca2 H401 75.3(8) . . ?
B4 Ca2 H401 23.6(8) . . ?
B2 Ca2 H401 160.1(9) . . ?
P2 Ca2 H401 124.7(8) . . ?
P4 Ca2 H401 49.0(8) . . ?
Ca1 Ca2 H401 82.8(8) . . ?
H201 Ca2 H401 165.5(13) . . ?
H202 Ca2 H401 146.6(12) . . ?
O2 Ca2 H402 67.7(8) . . ?
C1 Ca2 H402 139.1(8) . . ?
C26 Ca2 H402 77.5(8) . . ?
B4 Ca2 H402 25.1(8) . . ?
B2 Ca2 H402 151.0(8) . . ?
P2 Ca2 H402 169.2(8) . . ?
P4 Ca2 H402 48.3(8) . . ?
Ca1 Ca2 H402 114.0(8) . . ?
H201 Ca2 H402 137.3(13) . . ?
H202 Ca2 H402 133.2(12) . . ?
H401 Ca2 H402 45.7(11) . . ?
P1 B1 Ca1 85.18(15) . . ?
P1 B1 H101 103.9(17) . . ?
Ca1 B1 H101 61.6(18) . . ?
P1 B1 H102 103.4(18) . . ?
Ca1 B1 H102 63.1(17) . . ?
H101 B1 H102 115(3) . . ?
P1 B1 H103 111(2) . . ?
Ca1 B1 H103 163(2) . . ?
H101 B1 H103 117(3) . . ?
H102 B1 H103 106(3) . . ?
P2 B2 Ca2 84.51(14) . . ?
P2 B2 H201 109(2) . . ?
Ca2 B2 H201 57.1(19) . . ?
P2 B2 H202 105.5(17) . . ?
Ca2 B2 H202 64.9(17) . . ?
H201 B2 H202 107(3) . . ?
P2 B2 H203 111.0(16) . . ?
Ca2 B2 H203 164.0(16) . . ?
H201 B2 H203 118(3) . . ?
H202 B2 H203 106(2) . . ?
P3 B3 Ca1 83.89(13) . . ?
P3 B3 H301 105.4(17) . . ?
Ca1 B3 H301 62.9(17) . . ?
P3 B3 H302 107.6(15) . . ?
Ca1 B3 H302 62.8(16) . . ?
H301 B3 H302 111(2) . . ?
P3 B3 H303 114.0(16) . . ?
Ca1 B3 H303 162.1(16) . . ?
H301 B3 H303 110(2) . . ?
H302 B3 H303 108(2) . . ?
P4 B4 Ca2 87.71(13) . . ?
P4 B4 H401 107.9(17) . . ?
Ca2 B4 H401 60.3(17) . . ?
P4 B4 H402 103.7(17) . . ?
Ca2 B4 H402 63.3(17) . . ?
H401 B4 H402 112(2) . . ?
P4 B4 H403 114.3(17) . . ?
Ca2 B4 H403 157.7(17) . . ?
H401 B4 H403 107(2) . . ?
H402 B4 H403 112(2) . . ?
C54 O1 C51 107.7(2) . . ?
C54 O1 Ca1 121.73(18) . . ?
C51 O1 Ca1 129.61(18) . . ?
C58 O2 C55 108.0(4) . . ?
C58 O2 Ca2 125.8(3) . . ?
C55 O2 Ca2 125.1(4) . . ?
C1 P1 C2 111.76(15) . . ?
C1 P1 C8 117.31(17) . . ?
C2 P1 C8 99.69(16) . . ?
C1 P1 B1 110.83(17) . . ?
C2 P1 B1 108.68(18) . . ?
C8 P1 B1 107.83(19) . . ?
C1 P1 Ca1 52.51(11) . . ?
C2 P1 Ca1 131.14(11) . . ?
C8 P1 Ca1 129.09(12) . . ?
B1 P1 Ca1 58.48(13) . . ?
C1 P2 C20 118.40(16) . . ?
C1 P2 C14 111.41(16) . . ?
C20 P2 C14 102.12(16) . . ?
C1 P2 B2 109.60(16) . . ?
C20 P2 B2 105.74(17) . . ?
C14 P2 B2 109.02(17) . . ?
C1 P2 Ca2 51.14(11) . . ?
C20 P2 Ca2 131.74(12) . . ?
C14 P2 Ca2 125.98(11) . . ?
B2 P2 Ca2 58.47(12) . . ?
C26 P3 C33 113.51(15) . . ?
C26 P3 C27 119.89(14) . . ?
C33 P3 C27 102.46(14) . . ?
C26 P3 B3 109.09(16) . . ?
C33 P3 B3 107.03(16) . . ?
C27 P3 B3 103.78(15) . . ?
C26 P3 Ca1 53.48(10) . . ?
C33 P3 Ca1 141.92(11) . . ?
C27 P3 Ca1 114.93(10) . . ?
B3 P3 Ca1 58.44(12) . . ?
C26 P4 C39 113.17(14) . . ?
C26 P4 C45 119.92(14) . . ?
C39 P4 C45 99.36(14) . . ?
C26 P4 B4 108.75(16) . . ?
C39 P4 B4 108.54(16) . . ?
C45 P4 B4 106.32(16) . . ?
C26 P4 Ca2 52.65(10) . . ?
C39 P4 Ca2 133.74(10) . . ?
C45 P4 Ca2 126.40(11) . . ?
B4 P4 Ca2 56.56(12) . . ?
P2 C1 P1 128.9(2) . . ?
P2 C1 Ca2 97.15(13) . . ?
P1 C1 Ca2 128.69(16) . . ?
P2 C1 Ca1 111.48(14) . . ?
P1 C1 Ca1 95.55(13) . . ?
Ca2 C1 Ca1 85.16(10) . . ?
C3 C2 C7 117.8(3) . . ?
C3 C2 P1 120.6(3) . . ?
C7 C2 P1 121.5(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C13 117.5(4) . . ?
C9 C8 P1 121.5(3) . . ?
C13 C8 P1 121.0(3) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.5(5) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 P2 120.1(3) . . ?
C19 C14 P2 121.0(3) . . ?
C14 C15 C16 121.3(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C21 C20 C25 118.6(4) . . ?
C21 C20 P2 123.2(3) . . ?
C25 C20 P2 118.2(3) . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
P3 C26 P4 132.59(19) . . ?
P3 C26 Ca1 93.81(12) . . ?
P4 C26 Ca1 122.79(15) . . ?
P3 C26 Ca2 118.81(15) . . ?
P4 C26 Ca2 96.16(13) . . ?
Ca1 C26 Ca2 83.62(9) . . ?
C28 C27 C32 117.5(3) . . ?
C28 C27 P3 124.3(2) . . ?
C32 C27 P3 117.9(2) . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C34 C33 C38 117.6(3) . . ?
C34 C33 P3 121.2(3) . . ?
C38 C33 P3 121.1(3) . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C40 C39 C44 118.4(3) . . ?
C40 C39 P4 121.7(2) . . ?
C44 C39 P4 119.9(2) . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.5(3) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C50 117.5(3) . . ?
C46 C45 P4 123.4(3) . . ?
C50 C45 P4 119.0(3) . . ?
C45 C46 C47 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.0(4) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 120.9(4) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 121.1(4) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O1 C51 C52 106.8(3) . . ?
O1 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
O1 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 C53 104.1(3) . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
C54 C53 C52 102.1(3) . . ?
C54 C53 H53A 111.3 . . ?
C52 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C52 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
O1 C54 C53 104.7(3) . . ?
O1 C54 H54A 110.8 . . ?
C53 C54 H54A 110.8 . . ?
O1 C54 H54B 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
O2 C55 C56 104.8(6) . . ?
O2 C55 H55A 110.8 . . ?
C56 C55 H55A 110.8 . . ?
O2 C55 H55B 110.8 . . ?
C56 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C57 C56 C55 107.0(5) . . ?
C57 C56 H56A 110.3 . . ?
C55 C56 H56A 110.3 . . ?
C57 C56 H56B 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
C58 C57 C56 105.1(6) . . ?
C58 C57 H57A 110.7 . . ?
C56 C57 H57A 110.7 . . ?
C58 C57 H57B 110.7 . . ?
C56 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
O2 C58 C57 110.5(6) . . ?
O2 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
O2 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C64A C59A H59A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C64B C59B H59B 120.0 . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C61B C62B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C59B C64B H64B 120.0 . . ?
C66 C65 C70 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C70 C65 H65 120.1 . . ?
C65 C66 C67 119.4(5) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.3 . . ?
C68 C67 C66 120.7(5) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 119.9(6) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.4(5) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C65 119.7(5) . . ?
C69 C70 H70 120.2 . . ?
C65 C70 H70 120.2 . . ?
C73 C71 C72 118.3(6) . . ?
C73 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C73 C72 C71 120.7(6) 3_675 . ?
C73 C72 H72 119.7 3_675 . ?
C71 C72 H72 119.7 . . ?
C72 C73 C71 120.6(6) 3_675 . ?
C72 C73 H73 119.7 3_675 . ?
C71 C73 H73 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.379(2) . ?
Ca1 C26 2.561(3) . ?
Ca1 C1 2.595(3) . ?
Ca1 B3 2.725(4) . ?
Ca1 B1 2.785(4) . ?
Ca1 P3 3.1802(10) . ?
Ca1 P1 3.2555(10) . ?
Ca1 Ca2 3.4752(8) . ?
Ca1 H101 2.46(3) . ?
Ca1 H102 2.49(4) . ?
Ca1 H301 2.43(3) . ?
Ca1 H302 2.43(3) . ?
Ca2 O2 2.398(3) . ?
Ca2 C1 2.541(3) . ?
Ca2 C26 2.650(3) . ?
Ca2 B4 2.768(4) . ?
Ca2 B2 2.773(4) . ?
Ca2 P2 3.2377(11) . ?
Ca2 P4 3.3149(10) . ?
Ca2 H201 2.35(4) . ?
Ca2 H202 2.51(3) . ?
Ca2 H401 2.42(3) . ?
Ca2 H402 2.47(3) . ?
B1 P1 1.936(4) . ?
B1 H101 1.11(3) . ?
B1 H102 1.19(4) . ?
B1 H103 1.09(4) . ?
B2 P2 1.958(4) . ?
B2 H201 1.22(4) . ?
B2 H202 1.15(4) . ?
B2 H203 1.22(3) . ?
B3 P3 1.955(4) . ?
B3 H301 1.11(3) . ?
B3 H302 1.16(3) . ?
B3 H303 1.07(3) . ?
B4 P4 1.938(4) . ?
B4 H401 1.11(3) . ?
B4 H402 1.17(4) . ?
B4 H403 1.12(3) . ?
O1 C54 1.448(4) . ?
O1 C51 1.453(4) . ?
O2 C58 1.407(7) . ?
O2 C55 1.423(6) . ?
P1 C1 1.731(3) . ?
P1 C2 1.828(3) . ?
P1 C8 1.844(4) . ?
P2 C1 1.715(3) . ?
P2 C20 1.835(4) . ?
P2 C14 1.848(3) . ?
P3 C26 1.723(3) . ?
P3 C33 1.838(3) . ?
P3 C27 1.854(3) . ?
P4 C26 1.727(3) . ?
P4 C39 1.841(3) . ?
P4 C45 1.850(3) . ?
C2 C3 1.397(5) . ?
C2 C7 1.398(5) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C13 1.391(5) . ?
C9 C10 1.373(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C19 1.409(5) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.374(5) . ?
C20 C25 1.401(5) . ?
C21 C22 1.402(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.360(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C28 1.390(5) . ?
C27 C32 1.405(4) . ?
C28 C29 1.395(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 C38 1.393(5) . ?
C34 C35 1.399(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.358(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.395(5) . ?
C39 C44 1.396(4) . ?
C40 C41 1.395(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.375(5) . ?
C45 C50 1.382(5) . ?
C46 C47 1.395(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.359(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.525(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.499(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.512(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.418(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.417(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65 C66 1.366(7) . ?
C65 C70 1.381(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.373(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.358(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.358(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.364(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C73 1.362(8) . ?
C71 C72 1.364(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.259(8) 3_675 ?
C72 H72 0.9500 . ?
C73 C72 1.259(8) 3_675 ?
C73 H73 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ca1 Ca2 O2 105.4(4) . . . . ?
C26 Ca1 Ca2 O2 138.9(4) . . . . ?
C1 Ca1 Ca2 O2 -39.0(4) . . . . ?
B3 Ca1 Ca2 O2 -156.5(4) . . . . ?
B1 Ca1 Ca2 O2 10.9(4) . . . . ?
P3 Ca1 Ca2 O2 169.3(4) . . . . ?
P1 Ca1 Ca2 O2 -12.9(4) . . . . ?
O1 Ca1 Ca2 C1 144.44(17) . . . . ?
C26 Ca1 Ca2 C1 177.89(13) . . . . ?
B3 Ca1 Ca2 C1 -117.50(13) . . . . ?
B1 Ca1 Ca2 C1 49.91(14) . . . . ?
P3 Ca1 Ca2 C1 -151.63(10) . . . . ?
P1 Ca1 Ca2 C1 26.16(10) . . . . ?
O1 Ca1 Ca2 C26 -33.45(16) . . . . ?
C1 Ca1 Ca2 C26 -177.89(13) . . . . ?
B3 Ca1 Ca2 C26 64.61(12) . . . . ?
B1 Ca1 Ca2 C26 -127.98(14) . . . . ?
P3 Ca1 Ca2 C26 30.48(9) . . . . ?
P1 Ca1 Ca2 C26 -151.73(9) . . . . ?
O1 Ca1 Ca2 B4 21.57(16) . . . . ?
C26 Ca1 Ca2 B4 55.01(12) . . . . ?
C1 Ca1 Ca2 B4 -122.88(13) . . . . ?
B3 Ca1 Ca2 B4 119.62(12) . . . . ?
B1 Ca1 Ca2 B4 -72.97(14) . . . . ?
P3 Ca1 Ca2 B4 85.49(9) . . . . ?
P1 Ca1 Ca2 B4 -96.72(9) . . . . ?
O1 Ca1 Ca2 B2 -155.69(16) . . . . ?
C26 Ca1 Ca2 B2 -122.25(12) . . . . ?
C1 Ca1 Ca2 B2 59.86(13) . . . . ?
B3 Ca1 Ca2 B2 -57.64(12) . . . . ?
B1 Ca1 Ca2 B2 109.77(14) . . . . ?
P3 Ca1 Ca2 B2 -91.77(9) . . . . ?
P1 Ca1 Ca2 B2 86.02(9) . . . . ?
O1 Ca1 Ca2 P2 177.30(14) . . . . ?
C26 Ca1 Ca2 P2 -149.25(9) . . . . ?
C1 Ca1 Ca2 P2 32.86(9) . . . . ?
B3 Ca1 Ca2 P2 -84.64(8) . . . . ?
B1 Ca1 Ca2 P2 82.77(11) . . . . ?
P3 Ca1 Ca2 P2 -118.78(3) . . . . ?
P1 Ca1 Ca2 P2 59.01(3) . . . . ?
O1 Ca1 Ca2 P4 -5.25(14) . . . . ?
C26 Ca1 Ca2 P4 28.20(9) . . . . ?
C1 Ca1 Ca2 P4 -149.69(10) . . . . ?
B3 Ca1 Ca2 P4 92.81(8) . . . . ?
B1 Ca1 Ca2 P4 -99.78(11) . . . . ?
P3 Ca1 Ca2 P4 58.67(2) . . . . ?
P1 Ca1 Ca2 P4 -123.54(3) . . . . ?
O1 Ca1 B1 P1 164.62(16) . . . . ?
C26 Ca1 B1 P1 -85.44(19) . . . . ?
C1 Ca1 B1 P1 -2.83(13) . . . . ?
B3 Ca1 B1 P1 71.0(6) . . . . ?
P3 Ca1 B1 P1 -95.8(2) . . . . ?
Ca2 Ca1 B1 P1 -39.71(16) . . . . ?
O2 Ca2 B2 P2 125.84(14) . . . . ?
C1 Ca2 B2 P2 0.70(11) . . . . ?
C26 Ca2 B2 P2 -85.54(14) . . . . ?
B4 Ca2 B2 P2 180(100) . . . . ?
P4 Ca2 B2 P2 -94.25(16) . . . . ?
Ca1 Ca2 B2 P2 -42.98(12) . . . . ?
O1 Ca1 B3 P3 96.59(12) . . . . ?
C26 Ca1 B3 P3 -12.06(11) . . . . ?
C1 Ca1 B3 P3 -101.88(13) . . . . ?
B1 Ca1 B3 P3 -171.1(4) . . . . ?
P1 Ca1 B3 P3 -114.93(11) . . . . ?
Ca2 Ca1 B3 P3 -59.23(11) . . . . ?
O2 Ca2 B4 P4 145.65(15) . . . . ?
C1 Ca2 B4 P4 -89.36(15) . . . . ?
C26 Ca2 B4 P4 -4.83(11) . . . . ?
B2 Ca2 B4 P4 91.8(17) . . . . ?
P2 Ca2 B4 P4 -88.67(19) . . . . ?
Ca1 Ca2 B4 P4 -45.62(12) . . . . ?
C26 Ca1 O1 C54 -70.4(2) . . . . ?
C1 Ca1 O1 C54 77.3(3) . . . . ?
B3 Ca1 O1 C54 -140.2(2) . . . . ?
B1 Ca1 O1 C54 53.3(2) . . . . ?
P3 Ca1 O1 C54 -102.3(2) . . . . ?
P1 Ca1 O1 C54 63.7(2) . . . . ?
Ca2 Ca1 O1 C54 -44.1(3) . . . . ?
C26 Ca1 O1 C51 122.6(3) . . . . ?
C1 Ca1 O1 C51 -89.7(3) . . . . ?
B3 Ca1 O1 C51 52.8(3) . . . . ?
B1 Ca1 O1 C51 -113.7(3) . . . . ?
P3 Ca1 O1 C51 90.7(2) . . . . ?
P1 Ca1 O1 C51 -103.3(2) . . . . ?
Ca2 Ca1 O1 C51 148.9(2) . . . . ?
C1 Ca2 O2 C58 -68.7(5) . . . . ?
C26 Ca2 O2 C58 95.4(5) . . . . ?
B4 Ca2 O2 C58 49.5(5) . . . . ?
B2 Ca2 O2 C58 -133.7(5) . . . . ?
P2 Ca2 O2 C58 -102.1(5) . . . . ?
P4 Ca2 O2 C58 71.0(5) . . . . ?
Ca1 Ca2 O2 C58 -34.8(7) . . . . ?
C1 Ca2 O2 C55 124.4(5) . . . . ?
C26 Ca2 O2 C55 -71.5(5) . . . . ?
B4 Ca2 O2 C55 -117.4(5) . . . . ?
B2 Ca2 O2 C55 59.4(5) . . . . ?
P2 Ca2 O2 C55 91.0(5) . . . . ?
P4 Ca2 O2 C55 -95.9(5) . . . . ?
Ca1 Ca2 O2 C55 158.3(5) . . . . ?
Ca1 B1 P1 C1 4.21(19) . . . . ?
Ca1 B1 P1 C2 127.39(13) . . . . ?
Ca1 B1 P1 C8 -125.43(15) . . . . ?
O1 Ca1 P1 C1 167.27(15) . . . . ?
C26 Ca1 P1 C1 -60.48(16) . . . . ?
B3 Ca1 P1 C1 24.02(18) . . . . ?
B1 Ca1 P1 C1 -175.0(2) . . . . ?
P3 Ca1 P1 C1 -34.19(14) . . . . ?
Ca2 Ca1 P1 C1 -37.37(13) . . . . ?
O1 Ca1 P1 C2 -105.58(16) . . . . ?
C26 Ca1 P1 C2 26.67(17) . . . . ?
C1 Ca1 P1 C2 87.2(2) . . . . ?
B3 Ca1 P1 C2 111.17(19) . . . . ?
B1 Ca1 P1 C2 -87.9(2) . . . . ?
P3 Ca1 P1 C2 52.96(16) . . . . ?
Ca2 Ca1 P1 C2 49.78(15) . . . . ?
O1 Ca1 P1 C8 70.28(17) . . . . ?
C26 Ca1 P1 C8 -157.47(17) . . . . ?
C1 Ca1 P1 C8 -97.0(2) . . . . ?
B3 Ca1 P1 C8 -73.0(2) . . . . ?
B1 Ca1 P1 C8 88.0(2) . . . . ?
P3 Ca1 P1 C8 -131.18(16) . . . . ?
Ca2 Ca1 P1 C8 -134.36(16) . . . . ?
O1 Ca1 P1 B1 -17.69(19) . . . . ?
C26 Ca1 P1 B1 114.56(19) . . . . ?
C1 Ca1 P1 B1 175.0(2) . . . . ?
B3 Ca1 P1 B1 -160.9(2) . . . . ?
P3 Ca1 P1 B1 140.84(18) . . . . ?
Ca2 Ca1 P1 B1 137.67(18) . . . . ?
Ca2 B2 P2 C1 -1.02(17) . . . . ?
Ca2 B2 P2 C20 -129.69(14) . . . . ?
Ca2 B2 P2 C14 121.17(13) . . . . ?
O2 Ca2 P2 C1 118.27(16) . . . . ?
C26 Ca2 P2 C1 -73.12(15) . . . . ?
B4 Ca2 P2 C1 -1.2(2) . . . . ?
B2 Ca2 P2 C1 178.8(2) . . . . ?
P4 Ca2 P2 C1 -53.37(14) . . . . ?
Ca1 Ca2 P2 C1 -50.18(14) . . . . ?
O2 Ca2 P2 C20 22.56(18) . . . . ?
C1 Ca2 P2 C20 -95.7(2) . . . . ?
C26 Ca2 P2 C20 -168.83(17) . . . . ?
B4 Ca2 P2 C20 -96.9(2) . . . . ?
B2 Ca2 P2 C20 83.1(2) . . . . ?
P4 Ca2 P2 C20 -149.08(15) . . . . ?
Ca1 Ca2 P2 C20 -145.89(16) . . . . ?
O2 Ca2 P2 C14 -152.05(17) . . . . ?
C1 Ca2 P2 C14 89.7(2) . . . . ?
C26 Ca2 P2 C14 16.56(16) . . . . ?
B4 Ca2 P2 C14 88.5(2) . . . . ?
B2 Ca2 P2 C14 -91.6(2) . . . . ?
P4 Ca2 P2 C14 36.31(15) . . . . ?
Ca1 Ca2 P2 C14 39.50(14) . . . . ?
O2 Ca2 P2 B2 -60.50(17) . . . . ?
C1 Ca2 P2 B2 -178.8(2) . . . . ?
C26 Ca2 P2 B2 108.11(16) . . . . ?
B4 Ca2 P2 B2 -179.9(2) . . . . ?
P4 Ca2 P2 B2 127.87(15) . . . . ?
Ca1 Ca2 P2 B2 131.06(14) . . . . ?
Ca1 B3 P3 C26 17.88(16) . . . . ?
Ca1 B3 P3 C33 141.07(12) . . . . ?
Ca1 B3 P3 C27 -111.02(12) . . . . ?
O1 Ca1 P3 C26 112.70(14) . . . . ?
C1 Ca1 P3 C26 -67.10(15) . . . . ?
B3 Ca1 P3 C26 -158.84(19) . . . . ?
B1 Ca1 P3 C26 16.2(3) . . . . ?
P1 Ca1 P3 C26 -48.53(14) . . . . ?
Ca2 Ca1 P3 C26 -45.34(13) . . . . ?
O1 Ca1 P3 C33 -165.37(18) . . . . ?
C26 Ca1 P3 C33 81.9(2) . . . . ?
C1 Ca1 P3 C33 14.83(19) . . . . ?
B3 Ca1 P3 C33 -76.9(2) . . . . ?
B1 Ca1 P3 C33 98.1(3) . . . . ?
P1 Ca1 P3 C33 33.40(18) . . . . ?
Ca2 Ca1 P3 C33 36.59(17) . . . . ?
O1 Ca1 P3 C27 2.85(12) . . . . ?
C26 Ca1 P3 C27 -109.85(17) . . . . ?
C1 Ca1 P3 C27 -176.95(13) . . . . ?
B3 Ca1 P3 C27 91.31(17) . . . . ?
B1 Ca1 P3 C27 -93.7(2) . . . . ?
P1 Ca1 P3 C27 -158.38(11) . . . . ?
Ca2 Ca1 P3 C27 -155.19(11) . . . . ?
O1 Ca1 P3 B3 -88.46(15) . . . . ?
C26 Ca1 P3 B3 158.84(19) . . . . ?
C1 Ca1 P3 B3 91.74(16) . . . . ?
B1 Ca1 P3 B3 175.0(3) . . . . ?
P1 Ca1 P3 B3 110.31(14) . . . . ?
Ca2 Ca1 P3 B3 113.50(14) . . . . ?
Ca2 B4 P4 C26 7.21(16) . . . . ?
Ca2 B4 P4 C39 130.72(12) . . . . ?
Ca2 B4 P4 C45 -123.21(12) . . . . ?
O2 Ca2 P4 C26 149.84(16) . . . . ?
C1 Ca2 P4 C26 -65.47(15) . . . . ?
B4 Ca2 P4 C26 -171.4(2) . . . . ?
B2 Ca2 P4 C26 15.52(19) . . . . ?
P2 Ca2 P4 C26 -38.81(13) . . . . ?
Ca1 Ca2 P4 C26 -41.93(13) . . . . ?
O2 Ca2 P4 C39 -122.75(17) . . . . ?
C1 Ca2 P4 C39 21.93(16) . . . . ?
C26 Ca2 P4 C39 87.40(19) . . . . ?
B4 Ca2 P4 C39 -84.0(2) . . . . ?
B2 Ca2 P4 C39 102.9(2) . . . . ?
P2 Ca2 P4 C39 48.59(15) . . . . ?
Ca1 Ca2 P4 C39 45.47(14) . . . . ?
O2 Ca2 P4 C45 47.32(16) . . . . ?
C1 Ca2 P4 C45 -168.00(15) . . . . ?
C26 Ca2 P4 C45 -102.53(18) . . . . ?
B4 Ca2 P4 C45 86.1(2) . . . . ?
B2 Ca2 P4 C45 -87.0(2) . . . . ?
P2 Ca2 P4 C45 -141.34(13) . . . . ?
Ca1 Ca2 P4 C45 -144.46(13) . . . . ?
O2 Ca2 P4 B4 -38.75(17) . . . . ?
C1 Ca2 P4 B4 105.93(17) . . . . ?
C26 Ca2 P4 B4 171.4(2) . . . . ?
B2 Ca2 P4 B4 -173.1(2) . . . . ?
P2 Ca2 P4 B4 132.60(15) . . . . ?
Ca1 Ca2 P4 B4 129.48(15) . . . . ?
C20 P2 C1 P1 -33.2(3) . . . . ?
C14 P2 C1 P1 84.8(3) . . . . ?
B2 P2 C1 P1 -154.5(2) . . . . ?
Ca2 P2 C1 P1 -155.6(3) . . . . ?
C20 P2 C1 Ca2 122.44(15) . . . . ?
C14 P2 C1 Ca2 -119.63(14) . . . . ?
B2 P2 C1 Ca2 1.12(18) . . . . ?
C20 P2 C1 Ca1 -149.97(15) . . . . ?
C14 P2 C1 Ca1 -32.0(2) . . . . ?
B2 P2 C1 Ca1 88.71(18) . . . . ?
Ca2 P2 C1 Ca1 87.59(14) . . . . ?
C2 P1 C1 P2 110.6(2) . . . . ?
C8 P1 C1 P2 -3.6(3) . . . . ?
B1 P1 C1 P2 -128.0(3) . . . . ?
Ca1 P1 C1 P2 -123.4(3) . . . . ?
C2 P1 C1 Ca2 -37.7(2) . . . . ?
C8 P1 C1 Ca2 -151.88(18) . . . . ?
B1 P1 C1 Ca2 83.7(2) . . . . ?
Ca1 P1 C1 Ca2 88.23(19) . . . . ?
C2 P1 C1 Ca1 -125.91(14) . . . . ?
C8 P1 C1 Ca1 119.89(16) . . . . ?
B1 P1 C1 Ca1 -4.5(2) . . . . ?
O2 Ca2 C1 P2 -77.37(16) . . . . ?
C26 Ca2 C1 P2 112.64(13) . . . . ?
B4 Ca2 C1 P2 179.29(12) . . . . ?
B2 Ca2 C1 P2 -0.80(13) . . . . ?
P4 Ca2 C1 P2 140.88(10) . . . . ?
Ca1 Ca2 C1 P2 111.09(15) . . . . ?
O2 Ca2 C1 P1 78.3(2) . . . . ?
C26 Ca2 C1 P1 -91.7(2) . . . . ?
B4 Ca2 C1 P1 -25.0(2) . . . . ?
B2 Ca2 C1 P1 154.9(2) . . . . ?
P2 Ca2 C1 P1 155.7(3) . . . . ?
P4 Ca2 C1 P1 -63.4(2) . . . . ?
Ca1 Ca2 C1 P1 -93.2(2) . . . . ?
O2 Ca2 C1 Ca1 171.54(10) . . . . ?
C26 Ca2 C1 Ca1 1.55(9) . . . . ?
B4 Ca2 C1 Ca1 68.20(12) . . . . ?
B2 Ca2 C1 Ca1 -111.89(12) . . . . ?
P2 Ca2 C1 Ca1 -111.09(15) . . . . ?
P4 Ca2 C1 Ca1 29.79(9) . . . . ?
O1 Ca1 C1 P2 113.04(18) . . . . ?
C26 Ca1 C1 P2 -97.40(16) . . . . ?
B3 Ca1 C1 P2 -27.53(18) . . . . ?
B1 Ca1 C1 P2 138.9(2) . . . . ?
P3 Ca1 C1 P2 -67.36(16) . . . . ?
P1 Ca1 C1 P2 135.7(2) . . . . ?
Ca2 Ca1 C1 P2 -95.79(16) . . . . ?
O1 Ca1 C1 P1 -22.7(3) . . . . ?
C26 Ca1 C1 P1 126.86(13) . . . . ?
B3 Ca1 C1 P1 -163.27(13) . . . . ?
B1 Ca1 C1 P1 3.17(14) . . . . ?
P3 Ca1 C1 P1 156.90(10) . . . . ?
Ca2 Ca1 C1 P1 128.46(16) . . . . ?
O1 Ca1 C1 Ca2 -151.17(14) . . . . ?
C26 Ca1 C1 Ca2 -1.61(10) . . . . ?
B3 Ca1 C1 Ca2 68.26(11) . . . . ?
B1 Ca1 C1 Ca2 -125.30(14) . . . . ?
P3 Ca1 C1 Ca2 28.43(9) . . . . ?
P1 Ca1 C1 Ca2 -128.46(16) . . . . ?
C1 P1 C2 C3 157.1(3) . . . . ?
C8 P1 C2 C3 -78.2(3) . . . . ?
B1 P1 C2 C3 34.5(3) . . . . ?
Ca1 P1 C2 C3 98.5(3) . . . . ?
C1 P1 C2 C7 -26.4(3) . . . . ?
C8 P1 C2 C7 98.3(3) . . . . ?
B1 P1 C2 C7 -149.0(3) . . . . ?
Ca1 P1 C2 C7 -85.0(3) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
P1 C2 C3 C4 176.3(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C3 C2 C7 C6 0.3(6) . . . . ?
P1 C2 C7 C6 -176.2(3) . . . . ?
C1 P1 C8 C9 79.1(4) . . . . ?
C2 P1 C8 C9 -41.7(4) . . . . ?
B1 P1 C8 C9 -155.0(3) . . . . ?
Ca1 P1 C8 C9 141.5(3) . . . . ?
C1 P1 C8 C13 -100.7(4) . . . . ?
C2 P1 C8 C13 138.5(4) . . . . ?
B1 P1 C8 C13 25.2(4) . . . . ?
Ca1 P1 C8 C13 -38.3(4) . . . . ?
C13 C8 C9 C10 0.5(7) . . . . ?
P1 C8 C9 C10 -179.2(4) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C9 C10 C11 C12 0.9(10) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C9 C8 C13 C12 -0.6(7) . . . . ?
P1 C8 C13 C12 179.2(4) . . . . ?
C11 C12 C13 C8 0.9(9) . . . . ?
C1 P2 C14 C15 -27.6(3) . . . . ?
C20 P2 C14 C15 99.8(3) . . . . ?
B2 P2 C14 C15 -148.7(3) . . . . ?
Ca2 P2 C14 C15 -84.3(3) . . . . ?
C1 P2 C14 C19 145.1(3) . . . . ?
C20 P2 C14 C19 -87.6(3) . . . . ?
B2 P2 C14 C19 24.0(3) . . . . ?
Ca2 P2 C14 C19 88.3(3) . . . . ?
C19 C14 C15 C16 -1.5(6) . . . . ?
P2 C14 C15 C16 171.3(3) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C18 1.4(7) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C17 C18 C19 C14 -1.0(6) . . . . ?
C15 C14 C19 C18 2.1(5) . . . . ?
P2 C14 C19 C18 -170.7(3) . . . . ?
C1 P2 C20 C21 109.4(4) . . . . ?
C14 P2 C20 C21 -13.3(4) . . . . ?
B2 P2 C20 C21 -127.3(3) . . . . ?
Ca2 P2 C20 C21 171.1(3) . . . . ?
C1 P2 C20 C25 -71.5(4) . . . . ?
C14 P2 C20 C25 165.7(3) . . . . ?
B2 P2 C20 C25 51.7(4) . . . . ?
Ca2 P2 C20 C25 -9.8(4) . . . . ?
C25 C20 C21 C22 -0.4(7) . . . . ?
P2 C20 C21 C22 178.6(4) . . . . ?
C20 C21 C22 C23 -2.4(8) . . . . ?
C21 C22 C23 C24 4.6(10) . . . . ?
C22 C23 C24 C25 -4.0(9) . . . . ?
C23 C24 C25 C20 1.2(8) . . . . ?
C21 C20 C25 C24 1.0(7) . . . . ?
P2 C20 C25 C24 -178.1(4) . . . . ?
C33 P3 C26 P4 78.8(3) . . . . ?
C27 P3 C26 P4 -42.7(3) . . . . ?
B3 P3 C26 P4 -162.0(2) . . . . ?
Ca1 P3 C26 P4 -143.0(3) . . . . ?
C33 P3 C26 Ca1 -138.24(13) . . . . ?
C27 P3 C26 Ca1 100.33(15) . . . . ?
B3 P3 C26 Ca1 -18.99(17) . . . . ?
C33 P3 C26 Ca2 -53.4(2) . . . . ?
C27 P3 C26 Ca2 -174.86(14) . . . . ?
B3 P3 C26 Ca2 65.82(19) . . . . ?
Ca1 P3 C26 Ca2 84.81(14) . . . . ?
C39 P4 C26 P3 92.5(3) . . . . ?
C45 P4 C26 P3 -24.3(3) . . . . ?
B4 P4 C26 P3 -146.8(2) . . . . ?
Ca2 P4 C26 P3 -139.2(3) . . . . ?
C39 P4 C26 Ca1 -41.9(2) . . . . ?
C45 P4 C26 Ca1 -158.67(15) . . . . ?
B4 P4 C26 Ca1 78.8(2) . . . . ?
Ca2 P4 C26 Ca1 86.37(16) . . . . ?
C39 P4 C26 Ca2 -128.27(13) . . . . ?
C45 P4 C26 Ca2 114.96(15) . . . . ?
B4 P4 C26 Ca2 -7.57(17) . . . . ?
O1 Ca1 C26 P3 -75.34(13) . . . . ?
C1 Ca1 C26 P3 120.13(13) . . . . ?
B3 Ca1 C26 P3 13.66(12) . . . . ?
B1 Ca1 C26 P3 -172.05(13) . . . . ?
P1 Ca1 C26 P3 147.71(9) . . . . ?
Ca2 Ca1 C26 P3 118.59(15) . . . . ?
O1 Ca1 C26 P4 72.84(19) . . . . ?
C1 Ca1 C26 P4 -91.69(18) . . . . ?
B3 Ca1 C26 P4 161.8(2) . . . . ?
B1 Ca1 C26 P4 -23.9(2) . . . . ?
P3 Ca1 C26 P4 148.2(3) . . . . ?
P1 Ca1 C26 P4 -64.11(19) . . . . ?
Ca2 Ca1 C26 P4 -93.23(18) . . . . ?
O1 Ca1 C26 Ca2 166.08(7) . . . . ?
C1 Ca1 C26 Ca2 1.55(9) . . . . ?
B3 Ca1 C26 Ca2 -104.92(11) . . . . ?
B1 Ca1 C26 Ca2 69.36(14) . . . . ?
P3 Ca1 C26 Ca2 -118.59(15) . . . . ?
P1 Ca1 C26 Ca2 29.13(9) . . . . ?
O2 Ca2 C26 P3 101.0(2) . . . . ?
C1 Ca2 C26 P3 -92.42(17) . . . . ?
B4 Ca2 C26 P3 152.2(2) . . . . ?
B2 Ca2 C26 P3 -23.4(2) . . . . ?
P2 Ca2 C26 P3 -62.09(16) . . . . ?
P4 Ca2 C26 P3 146.7(2) . . . . ?
Ca1 Ca2 C26 P3 -90.85(16) . . . . ?
O2 Ca2 C26 P4 -45.8(2) . . . . ?
C1 Ca2 C26 P4 120.84(13) . . . . ?
B4 Ca2 C26 P4 5.45(12) . . . . ?
B2 Ca2 C26 P4 -170.15(12) . . . . ?
P2 Ca2 C26 P4 151.17(10) . . . . ?
Ca1 Ca2 C26 P4 122.41(15) . . . . ?
O2 Ca2 C26 Ca1 -168.19(14) . . . . ?
C1 Ca2 C26 Ca1 -1.58(10) . . . . ?
B4 Ca2 C26 Ca1 -116.96(12) . . . . ?
B2 Ca2 C26 Ca1 67.43(12) . . . . ?
P2 Ca2 C26 Ca1 28.76(8) . . . . ?
P4 Ca2 C26 Ca1 -122.41(15) . . . . ?
C26 P3 C27 C28 125.1(3) . . . . ?
C33 P3 C27 C28 -1.6(3) . . . . ?
B3 P3 C27 C28 -112.9(3) . . . . ?
Ca1 P3 C27 C28 -174.2(2) . . . . ?
C26 P3 C27 C32 -60.8(3) . . . . ?
C33 P3 C27 C32 172.4(2) . . . . ?
B3 P3 C27 C32 61.2(3) . . . . ?
Ca1 P3 C27 C32 -0.1(3) . . . . ?
C32 C27 C28 C29 -1.0(5) . . . . ?
P3 C27 C28 C29 173.0(3) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C30 C31 C32 C27 -1.8(5) . . . . ?
C28 C27 C32 C31 2.5(5) . . . . ?
P3 C27 C32 C31 -172.0(3) . . . . ?
C26 P3 C33 C34 -14.7(4) . . . . ?
C27 P3 C33 C34 116.0(3) . . . . ?
B3 P3 C33 C34 -135.1(3) . . . . ?
Ca1 P3 C33 C34 -74.9(4) . . . . ?
C26 P3 C33 C38 160.4(3) . . . . ?
C27 P3 C33 C38 -68.8(3) . . . . ?
B3 P3 C33 C38 40.0(3) . . . . ?
Ca1 P3 C33 C38 100.2(3) . . . . ?
C38 C33 C34 C35 1.6(7) . . . . ?
P3 C33 C34 C35 176.9(4) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 C37 -2.3(8) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C36 C37 C38 C33 0.8(6) . . . . ?
C34 C33 C38 C37 -2.3(6) . . . . ?
P3 C33 C38 C37 -177.6(3) . . . . ?
C26 P4 C39 C40 -80.4(3) . . . . ?
C45 P4 C39 C40 47.9(3) . . . . ?
B4 P4 C39 C40 158.8(3) . . . . ?
Ca2 P4 C39 C40 -140.2(2) . . . . ?
C26 P4 C39 C44 100.9(3) . . . . ?
C45 P4 C39 C44 -130.7(2) . . . . ?
B4 P4 C39 C44 -19.9(3) . . . . ?
Ca2 P4 C39 C44 41.2(3) . . . . ?
C44 C39 C40 C41 1.6(5) . . . . ?
P4 C39 C40 C41 -177.1(2) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C40 C39 C44 C43 -0.9(4) . . . . ?
P4 C39 C44 C43 177.8(2) . . . . ?
C42 C43 C44 C39 -0.4(5) . . . . ?
C26 P4 C45 C46 29.4(4) . . . . ?
C39 P4 C45 C46 -94.3(3) . . . . ?
B4 P4 C45 C46 153.1(3) . . . . ?
Ca2 P4 C45 C46 93.0(3) . . . . ?
C26 P4 C45 C50 -154.7(3) . . . . ?
C39 P4 C45 C50 81.6(3) . . . . ?
B4 P4 C45 C50 -31.0(3) . . . . ?
Ca2 P4 C45 C50 -91.2(3) . . . . ?
C50 C45 C46 C47 -2.4(6) . . . . ?
P4 C45 C46 C47 173.6(3) . . . . ?
C45 C46 C47 C48 1.3(7) . . . . ?
C46 C47 C48 C49 0.9(6) . . . . ?
C47 C48 C49 C50 -2.0(6) . . . . ?
C46 C45 C50 C49 1.2(6) . . . . ?
P4 C45 C50 C49 -174.9(3) . . . . ?
C48 C49 C50 C45 0.9(6) . . . . ?
C54 O1 C51 C52 14.2(4) . . . . ?
Ca1 O1 C51 C52 -177.3(2) . . . . ?
O1 C51 C52 C53 10.0(4) . . . . ?
C51 C52 C53 C54 -29.2(4) . . . . ?
C51 O1 C54 C53 -33.6(3) . . . . ?
Ca1 O1 C54 C53 156.92(19) . . . . ?
C52 C53 C54 O1 38.6(3) . . . . ?
C58 O2 C55 C56 4.0(9) . . . . ?
Ca2 O2 C55 C56 172.9(5) . . . . ?
O2 C55 C56 C57 -16.0(11) . . . . ?
C55 C56 C57 C58 21.4(11) . . . . ?
C55 O2 C58 C57 9.5(9) . . . . ?
Ca2 O2 C58 C57 -159.3(5) . . . . ?
C56 C57 C58 O2 -19.6(11) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C64B C59B C60B C61B 0.0 . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C59B 0.0 . . . . ?
C60B C59B C64B C63B 0.0 . . . . ?
C70 C65 C66 C67 1.3(8) . . . . ?
C65 C66 C67 C68 -0.6(8) . . . . ?
C66 C67 C68 C69 1.0(8) . . . . ?
C67 C68 C69 C70 -2.2(9) . . . . ?
C68 C69 C70 C65 2.9(9) . . . . ?
C66 C65 C70 C69 -2.5(8) . . . . ?
C73 C71 C72 C73 -6.8(15) . . . 3_675 ?
C72 C71 C73 C72 6.8(15) . . . 3_675 ?
