#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001050.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_7001050
loop_
_publ_author_name
'Langer, Jens'
'Wimmer, Katja'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Synthesis and crystal structures of bis(diphenylphosphanyl)methanides
 of lithium and calcium as well as of their borane adducts
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2951
_journal_page_last               2957
_journal_paper_doi               10.1039/b822530c
_journal_year                    2009
_chemical_formula_moiety         'C54 H62 B4 Ca O P4'
_chemical_formula_sum            'C54 H62 B4 Ca O P4'
_chemical_formula_weight         934.24
_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                 101.003(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4163(4)
_cell_length_b                   13.8646(4)
_cell_length_c                   28.3332(6)
_cell_measurement_reflns_used    31260
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      1.92
_cell_volume                     5173.4(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31260
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0562
_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)+(0.0520P)²+5.6576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                7944
_reflns_number_total             11746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822530c.txt
_cod_data_source_block           FO3550
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001050
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 0.25455(4) 0.22295(4) 0.794426(19) 0.02947(14) Uani 1 1 d . . .
P1 P 0.02062(5) 0.28918(5) 0.74656(2) 0.02814(16) Uani 1 1 d . . .
P2 P 0.19889(5) 0.38880(5) 0.70861(2) 0.02826(16) Uani 1 1 d . . .
P3 P 0.30112(5) 0.26787(5) 0.94978(2) 0.02737(16) Uani 1 1 d . . .
P4 P 0.47127(5) 0.36735(5) 0.90729(2) 0.02646(16) Uani 1 1 d . . .
O1 O 0.32272(16) 0.06753(15) 0.78865(7) 0.0399(5) Uani 1 1 d . . .
B1 B 0.0576(3) 0.1550(2) 0.75709(13) 0.0345(7) Uani 1 1 d . . .
H1B1 H 0.094(2) 0.153(2) 0.7962(11) 0.038(8) Uiso 1 1 d . . .
H2B1 H -0.010(3) 0.112(2) 0.7496(12) 0.053(10) Uiso 1 1 d . . .
H3B1 H 0.112(2) 0.137(2) 0.7331(11) 0.039(8) Uiso 1 1 d . . .
B2 B 0.2882(3) 0.2845(3) 0.70061(13) 0.0361(8) Uani 1 1 d . . .
H1B2 H 0.241(3) 0.220(3) 0.6942(12) 0.059(10) Uiso 1 1 d . . .
H2B2 H 0.343(2) 0.276(2) 0.7341(11) 0.045(9) Uiso 1 1 d . . .
H3B2 H 0.325(2) 0.302(2) 0.6718(11) 0.042(8) Uiso 1 1 d . . .
B3 B 0.2299(3) 0.2119(3) 0.89068(12) 0.0343(7) Uani 1 1 d . . .
H1B3 H 0.279(3) 0.162(3) 0.8757(12) 0.057(10) Uiso 1 1 d . . .
H2B3 H 0.166(3) 0.169(2) 0.8991(12) 0.054(10) Uiso 1 1 d . . .
H3B3 H 0.197(2) 0.269(2) 0.8640(10) 0.034(8) Uiso 1 1 d . . .
B4 B 0.4339(3) 0.3134(3) 0.84356(12) 0.0326(7) Uani 1 1 d . . .
H1B4 H 0.362(2) 0.350(2) 0.8291(10) 0.039(8) Uiso 1 1 d . . .
H2B4 H 0.493(2) 0.334(2) 0.8249(10) 0.040(8) Uiso 1 1 d . . .
H3B4 H 0.424(2) 0.231(2) 0.8468(10) 0.038(8) Uiso 1 1 d . . .
C1 C 0.1261(2) 0.3674(2) 0.75302(10) 0.0289(6) Uani 1 1 d . . .
H1 H 0.109(2) 0.427(2) 0.7630(10) 0.028(7) Uiso 1 1 d . . .
C2 C -0.0505(2) 0.3273(2) 0.79216(9) 0.0295(6) Uani 1 1 d . . .
C3 C -0.0264(2) 0.4064(2) 0.82159(12) 0.0459(8) Uani 1 1 d . . .
H3A H 0.0309 0.4447 0.8187 0.055 Uiso 1 1 calc R . .
C4 C -0.0843(3) 0.4309(3) 0.85533(12) 0.0513(9) Uani 1 1 d . . .
H4A H -0.0676 0.4868 0.8746 0.062 Uiso 1 1 calc R . .
C5 C -0.1656(2) 0.3752(3) 0.86123(11) 0.0427(8) Uani 1 1 d . . .
H5A H -0.2038 0.3907 0.8852 0.051 Uiso 1 1 calc R . .
C6 C -0.1906(3) 0.2969(3) 0.83206(14) 0.0566(10) Uani 1 1 d . . .
H6A H -0.2474 0.2585 0.8354 0.068 Uiso 1 1 calc R . .
C7 C -0.1341(3) 0.2728(2) 0.79758(13) 0.0500(9) Uani 1 1 d . . .
H7A H -0.1529 0.2184 0.7775 0.060 Uiso 1 1 calc R . .
C8 C -0.0706(2) 0.3051(2) 0.69063(10) 0.0340(6) Uani 1 1 d . . .
C9 C -0.1060(3) 0.2266(3) 0.66215(11) 0.0479(8) Uani 1 1 d . . .
H9A H -0.0839 0.1635 0.6721 0.057 Uiso 1 1 calc R . .
C10 C -0.1742(3) 0.2399(3) 0.61875(13) 0.0618(10) Uani 1 1 d . . .
H10A H -0.1998 0.1858 0.5996 0.074 Uiso 1 1 calc R . .
C11 C -0.2045(3) 0.3325(3) 0.60371(13) 0.0608(11) Uani 1 1 d . . .
H11A H -0.2498 0.3417 0.5739 0.073 Uiso 1 1 calc R . .
C12 C -0.1690(2) 0.4109(3) 0.63172(12) 0.0498(9) Uani 1 1 d . . .
H12A H -0.1898 0.4742 0.6213 0.060 Uiso 1 1 calc R . .
C13 C -0.1030(2) 0.3975(2) 0.67518(11) 0.0389(7) Uani 1 1 d . . .
H13A H -0.0796 0.4517 0.6947 0.047 Uiso 1 1 calc R . .
C14 C 0.1262(2) 0.4265(2) 0.65026(10) 0.0381(7) Uani 1 1 d . . .
C15 C 0.1032(3) 0.3605(3) 0.61348(11) 0.0553(10) Uani 1 1 d . . .
H15A H 0.1288 0.2966 0.6179 0.066 Uiso 1 1 calc R . .
C16 C 0.0428(3) 0.3867(5) 0.56997(13) 0.0841(17) Uani 1 1 d . . .
H16A H 0.0264 0.3406 0.5449 0.101 Uiso 1 1 calc R . .
C17 C 0.0067(3) 0.4795(6) 0.56339(16) 0.100(2) Uani 1 1 d . . .
H17A H -0.0355 0.4972 0.5338 0.120 Uiso 1 1 calc R . .
C18 C 0.0312(3) 0.5472(4) 0.59936(18) 0.0829(16) Uani 1 1 d . . .
H18A H 0.0080 0.6117 0.5942 0.099 Uiso 1 1 calc R . .
C19 C 0.0904(3) 0.5203(3) 0.64344(14) 0.0557(10) Uani 1 1 d . . .
H19A H 0.1061 0.5661 0.6687 0.067 Uiso 1 1 calc R . .
C20 C 0.2744(2) 0.4956(2) 0.72865(10) 0.0309(6) Uani 1 1 d . . .
C21 C 0.3318(2) 0.5359(2) 0.69786(12) 0.0440(8) Uani 1 1 d . . .
H21A H 0.3302 0.5082 0.6671 0.053 Uiso 1 1 calc R . .
C22 C 0.3916(3) 0.6165(2) 0.71166(13) 0.0504(9) Uani 1 1 d . . .
H22A H 0.4298 0.6441 0.6901 0.061 Uiso 1 1 calc R . .
C23 C 0.3960(2) 0.6567(2) 0.75645(13) 0.0467(8) Uani 1 1 d . . .
H23A H 0.4377 0.7113 0.7660 0.056 Uiso 1 1 calc R . .
C24 C 0.3395(2) 0.6171(2) 0.78736(12) 0.0448(8) Uani 1 1 d . . .
H24A H 0.3417 0.6449 0.8182 0.054 Uiso 1 1 calc R . .
C25 C 0.2793(2) 0.5368(2) 0.77359(10) 0.0361(7) Uani 1 1 d . . .
H25A H 0.2409 0.5097 0.7952 0.043 Uiso 1 1 calc R . .
C26 C 0.3965(2) 0.3497(2) 0.94919(10) 0.0322(6) Uani 1 1 d . . .
H26 H 0.422(2) 0.375(2) 0.9789(12) 0.044(9) Uiso 1 1 d . . .
C27 C 0.2073(2) 0.3227(2) 0.98039(10) 0.0300(6) Uani 1 1 d . . .
C28 C 0.2349(2) 0.3490(2) 1.02827(11) 0.0429(7) Uani 1 1 d . . .
H28A H 0.3035 0.3416 1.0443 0.052 Uiso 1 1 calc R . .
C29 C 0.1639(3) 0.3861(3) 1.05326(12) 0.0514(9) Uani 1 1 d . . .
H29A H 0.1841 0.4046 1.0860 0.062 Uiso 1 1 calc R . .
C30 C 0.0649(3) 0.3960(3) 1.03061(13) 0.0539(9) Uani 1 1 d . . .
H30A H 0.0156 0.4184 1.0480 0.065 Uiso 1 1 calc R . .
C31 C 0.0365(2) 0.3733(3) 0.98248(13) 0.0503(9) Uani 1 1 d . . .
H31A H -0.0315 0.3835 0.9664 0.060 Uiso 1 1 calc R . .
C32 C 0.1073(2) 0.3356(2) 0.95735(11) 0.0402(7) Uani 1 1 d . . .
H32A H 0.0871 0.3187 0.9244 0.048 Uiso 1 1 calc R . .
C33 C 0.3445(2) 0.1702(2) 0.99240(10) 0.0350(7) Uani 1 1 d . . .
C34 C 0.4467(2) 0.1500(2) 1.00623(11) 0.0396(7) Uani 1 1 d . . .
H34A H 0.4948 0.1849 0.9924 0.047 Uiso 1 1 calc R . .
C35 C 0.4799(3) 0.0786(3) 1.04048(12) 0.0532(9) Uani 1 1 d . . .
H35A H 0.5503 0.0650 1.0496 0.064 Uiso 1 1 calc R . .
C36 C 0.4112(4) 0.0285(3) 1.06080(14) 0.0664(11) Uani 1 1 d . . .
H36A H 0.4339 -0.0207 1.0837 0.080 Uiso 1 1 calc R . .
C37 C 0.3088(4) 0.0490(3) 1.04806(16) 0.0760(13) Uani 1 1 d . . .
H37A H 0.2613 0.0158 1.0631 0.091 Uiso 1 1 calc R . .
C38 C 0.2756(3) 0.1180(3) 1.01349(14) 0.0586(10) Uani 1 1 d . . .
H38A H 0.2049 0.1300 1.0039 0.070 Uiso 1 1 calc R . .
C39 C 0.6018(2) 0.3331(2) 0.93364(10) 0.0326(6) Uani 1 1 d . . .
C40 C 0.6631(2) 0.3916(3) 0.96688(11) 0.0418(7) Uani 1 1 d . . .
H40A H 0.6394 0.4538 0.9736 0.050 Uiso 1 1 calc R . .
C41 C 0.7577(3) 0.3615(3) 0.99041(12) 0.0572(10) Uani 1 1 d . . .
H41A H 0.7987 0.4030 1.0128 0.069 Uiso 1 1 calc R . .
C42 C 0.7921(3) 0.2726(3) 0.98151(16) 0.0700(13) Uani 1 1 d . . .
H42A H 0.8562 0.2511 0.9986 0.084 Uiso 1 1 calc R . .
C43 C 0.7347(3) 0.2134(3) 0.9479(2) 0.0796(14) Uani 1 1 d . . .
H43A H 0.7604 0.1524 0.9408 0.096 Uiso 1 1 calc R . .
C44 C 0.6386(3) 0.2430(3) 0.92417(15) 0.0567(10) Uani 1 1 d . . .
H44A H 0.5984 0.2014 0.9015 0.068 Uiso 1 1 calc R . .
C45 C 0.4874(2) 0.4968(2) 0.89958(9) 0.0294(6) Uani 1 1 d . . .
C46 C 0.4319(2) 0.5629(2) 0.92065(10) 0.0354(7) Uani 1 1 d . . .
H46A H 0.3827 0.5412 0.9383 0.042 Uiso 1 1 calc R . .
C47 C 0.4485(3) 0.6616(2) 0.91591(11) 0.0435(8) Uani 1 1 d . . .
H47A H 0.4115 0.7071 0.9308 0.052 Uiso 1 1 calc R . .
C48 C 0.5188(3) 0.6932(2) 0.88957(11) 0.0446(8) Uani 1 1 d . . .
H48A H 0.5303 0.7604 0.8866 0.054 Uiso 1 1 calc R . .
C49 C 0.5722(2) 0.6280(2) 0.86758(11) 0.0420(7) Uani 1 1 d . . .
H49A H 0.6193 0.6502 0.8489 0.050 Uiso 1 1 calc R . .
C50 C 0.5573(2) 0.5293(2) 0.87256(10) 0.0345(6) Uani 1 1 d . . .
H50A H 0.5948 0.4844 0.8576 0.041 Uiso 1 1 calc R . .
C51 C 0.3079(3) 0.0112(3) 0.74457(12) 0.0616(11) Uani 1 1 d . . .
H51A H 0.3134 0.0529 0.7168 0.074 Uiso 1 1 calc R . .
H51B H 0.2401 -0.0196 0.7385 0.074 Uiso 1 1 calc R . .
C52 C 0.3893(3) -0.0631(3) 0.75187(13) 0.0549(9) Uani 1 1 d . . .
H52A H 0.4528 -0.0377 0.7437 0.066 Uiso 1 1 calc R . .
H52B H 0.3681 -0.1214 0.7324 0.066 Uiso 1 1 calc R . .
C53 C 0.4020(3) -0.0841(3) 0.80453(13) 0.0565(9) Uani 1 1 d . . .
H53A H 0.4711 -0.1086 0.8175 0.068 Uiso 1 1 calc R . .
H53B H 0.3517 -0.1324 0.8108 0.068 Uiso 1 1 calc R . .
C54 C 0.3847(3) 0.0115(2) 0.82647(11) 0.0418(7) Uani 1 1 d . . .
H54A H 0.3492 0.0027 0.8538 0.050 Uiso 1 1 calc R . .
H54B H 0.4502 0.0444 0.8383 0.050 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 0.0033 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'
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'
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
_geom_angle_publ_flag
O1 Ca1 C1 148.66(8) . . ?
O1 Ca1 B3 97.84(9) . . ?
C1 Ca1 B3 105.83(10) . . ?
O1 Ca1 B1 90.97(9) . . ?
C1 Ca1 B1 67.48(9) . . ?
B3 Ca1 B1 94.03(10) . . ?
O1 Ca1 B4 97.71(9) . . ?
C1 Ca1 B4 106.94(10) . . ?
B3 Ca1 B4 78.10(10) . . ?
B1 Ca1 B4 168.97(10) . . ?
O1 Ca1 B2 94.28(8) . . ?
C1 Ca1 B2 65.86(9) . . ?
B3 Ca1 B2 165.84(11) . . ?
B1 Ca1 B2 93.05(11) . . ?
B4 Ca1 B2 93.07(10) . . ?
O1 Ca1 P1 125.18(6) . . ?
C1 Ca1 P1 32.28(6) . . ?
B3 Ca1 P1 97.75(8) . . ?
B1 Ca1 P1 35.73(7) . . ?
B4 Ca1 P1 136.92(8) . . ?
B2 Ca1 P1 81.04(7) . . ?
O1 Ca1 P2 128.08(5) . . ?
C1 Ca1 P2 31.89(6) . . ?
B3 Ca1 P2 134.00(8) . . ?
B1 Ca1 P2 83.85(7) . . ?
B4 Ca1 P2 95.99(7) . . ?
B2 Ca1 P2 35.05(7) . . ?
P1 Ca1 P2 56.25(2) . . ?
O1 Ca1 H1B1 89.6(7) . . ?
C1 Ca1 H1B1 79.0(7) . . ?
B3 Ca1 H1B1 71.4(7) . . ?
B1 Ca1 H1B1 23.0(7) . . ?
B4 Ca1 H1B1 149.4(7) . . ?
B2 Ca1 H1B1 116.1(7) . . ?
P1 Ca1 H1B1 47.7(7) . . ?
P2 Ca1 H1B1 102.7(7) . . ?
O1 Ca1 H3B1 77.3(7) . . ?
C1 Ca1 H3B1 74.4(7) . . ?
B3 Ca1 H3B1 114.3(7) . . ?
B1 Ca1 H3B1 23.3(7) . . ?
B4 Ca1 H3B1 167.0(7) . . ?
B2 Ca1 H3B1 75.5(7) . . ?
P1 Ca1 H3B1 48.4(7) . . ?
P2 Ca1 H3B1 78.3(6) . . ?
H1B1 Ca1 H3B1 43.5(9) . . ?
O1 Ca1 H2B2 88.7(8) . . ?
C1 Ca1 H2B2 80.1(8) . . ?
B3 Ca1 H2B2 151.9(8) . . ?
B1 Ca1 H2B2 113.2(8) . . ?
B4 Ca1 H2B2 73.9(8) . . ?
B2 Ca1 H2B2 20.8(8) . . ?
P1 Ca1 H2B2 100.7(8) . . ?
P2 Ca1 H2B2 48.3(8) . . ?
H1B1 Ca1 H2B2 136.2(11) . . ?
H3B1 Ca1 H2B2 93.8(10) . . ?
O1 Ca1 H1B3 76.3(9) . . ?
C1 Ca1 H1B3 128.3(9) . . ?
B3 Ca1 H1B3 22.5(9) . . ?
B1 Ca1 H1B3 101.0(8) . . ?
B4 Ca1 H1B3 74.7(8) . . ?
B2 Ca1 H1B3 163.2(8) . . ?
P1 Ca1 H1B3 115.8(8) . . ?
P2 Ca1 H1B3 155.3(9) . . ?
H1B1 Ca1 H1B3 78.3(11) . . ?
H3B1 Ca1 H1B3 115.1(10) . . ?
H2B2 Ca1 H1B3 142.9(11) . . ?
O1 Ca1 H3B3 120.2(7) . . ?
C1 Ca1 H3B3 83.1(7) . . ?
B3 Ca1 H3B3 23.0(7) . . ?
B1 Ca1 H3B3 88.2(7) . . ?
B4 Ca1 H3B3 81.6(7) . . ?
B2 Ca1 H3B3 145.5(7) . . ?
P1 Ca1 H3B3 80.1(7) . . ?
P2 Ca1 H3B3 111.3(7) . . ?
H1B1 Ca1 H3B3 69.2(10) . . ?
H3B1 Ca1 H3B3 111.4(10) . . ?
H2B2 Ca1 H3B3 144.5(11) . . ?
H1B3 Ca1 H3B3 45.5(11) . . ?
O1 Ca1 H1B4 119.6(8) . . ?
C1 Ca1 H1B4 85.3(8) . . ?
B3 Ca1 H1B4 79.2(7) . . ?
B1 Ca1 H1B4 149.2(8) . . ?
B4 Ca1 H1B4 22.1(8) . . ?
B2 Ca1 H1B4 88.4(7) . . ?
P1 Ca1 H1B4 114.8(8) . . ?
P2 Ca1 H1B4 79.8(7) . . ?
H1B1 Ca1 H1B4 141.2(10) . . ?
H3B1 Ca1 H1B4 157.9(10) . . ?
H2B2 Ca1 H1B4 73.8(10) . . ?
H1B3 Ca1 H1B4 84.3(11) . . ?
H3B3 Ca1 H1B4 73.9(10) . . ?
O1 Ca1 H3B4 76.0(7) . . ?
C1 Ca1 H3B4 130.8(7) . . ?
B3 Ca1 H3B4 71.7(7) . . ?
B1 Ca1 H3B4 158.7(7) . . ?
B4 Ca1 H3B4 24.0(7) . . ?
B2 Ca1 H3B4 104.5(7) . . ?
P1 Ca1 H3B4 158.2(7) . . ?
P2 Ca1 H3B4 117.4(7) . . ?
H1B1 Ca1 H3B4 137.9(10) . . ?
H3B1 Ca1 H3B4 153.2(10) . . ?
H2B2 Ca1 H3B4 83.6(10) . . ?
H1B3 Ca1 H3B4 60.0(11) . . ?
H3B3 Ca1 H3B4 84.2(10) . . ?
H1B4 Ca1 H3B4 45.5(10) . . ?
C1 P1 C8 114.09(13) . . ?
C1 P1 C2 105.43(13) . . ?
C8 P1 C2 103.05(13) . . ?
C1 P1 B1 113.46(15) . . ?
C8 P1 B1 111.15(15) . . ?
C2 P1 B1 108.82(14) . . ?
C1 P1 Ca1 56.46(9) . . ?
C8 P1 Ca1 144.97(9) . . ?
C2 P1 Ca1 111.97(9) . . ?
B1 P1 Ca1 58.23(11) . . ?
C1 P2 C20 105.41(13) . . ?
C1 P2 C14 114.99(13) . . ?
C20 P2 C14 102.60(14) . . ?
C1 P2 B2 113.68(15) . . ?
C20 P2 B2 109.06(15) . . ?
C14 P2 B2 110.23(15) . . ?
C1 P2 Ca1 55.81(9) . . ?
C20 P2 Ca1 107.46(9) . . ?
C14 P2 Ca1 149.92(11) . . ?
B2 P2 Ca1 60.48(11) . . ?
C26 P3 C27 108.23(14) . . ?
C26 P3 C33 110.62(15) . . ?
C27 P3 C33 98.94(13) . . ?
C26 P3 B3 120.42(14) . . ?
C27 P3 B3 107.95(14) . . ?
C33 P3 B3 108.51(15) . . ?
C26 P4 C45 108.77(14) . . ?
C26 P4 C39 108.78(14) . . ?
C45 P4 C39 100.27(13) . . ?
C26 P4 B4 120.75(15) . . ?
C45 P4 B4 106.53(13) . . ?
C39 P4 B4 109.76(15) . . ?
C54 O1 C51 108.2(2) . . ?
C54 O1 Ca1 127.82(17) . . ?
C51 O1 Ca1 123.97(18) . . ?
P1 B1 Ca1 86.03(12) . . ?
P1 B1 H1B1 103.1(15) . . ?
Ca1 B1 H1B1 55.7(15) . . ?
P1 B1 H2B1 108.8(18) . . ?
Ca1 B1 H2B1 163.4(18) . . ?
H1B1 B1 H2B1 112(2) . . ?
P1 B1 H3B1 107.7(16) . . ?
Ca1 B1 H3B1 68.5(15) . . ?
H1B1 B1 H3B1 113(2) . . ?
H2B1 B1 H3B1 112(2) . . ?
P2 B2 Ca1 84.47(12) . . ?
P2 B2 H1B2 106.4(19) . . ?
Ca1 B2 H1B2 74.0(18) . . ?
P2 B2 H2B2 108.3(17) . . ?
Ca1 B2 H2B2 50.8(16) . . ?
H1B2 B2 H2B2 109(2) . . ?
P2 B2 H3B2 108.3(17) . . ?
Ca1 B2 H3B2 161.3(17) . . ?
H1B2 B2 H3B2 114(2) . . ?
H2B2 B2 H3B2 111(2) . . ?
P3 B3 Ca1 133.65(16) . . ?
P3 B3 H1B3 110.7(18) . . ?
Ca1 B3 H1B3 57.8(18) . . ?
P3 B3 H2B3 107.8(17) . . ?
Ca1 B3 H2B3 118.6(17) . . ?
H1B3 B3 H2B3 108(3) . . ?
P3 B3 H3B3 111.6(15) . . ?
Ca1 B3 H3B3 54.3(14) . . ?
H1B3 B3 H3B3 112(2) . . ?
H2B3 B3 H3B3 107(2) . . ?
P4 B4 Ca1 132.52(16) . . ?
P4 B4 H1B4 102.8(15) . . ?
Ca1 B4 H1B4 54.4(16) . . ?
P4 B4 H2B4 106.0(16) . . ?
Ca1 B4 H2B4 120.9(16) . . ?
H1B4 B4 H2B4 112(2) . . ?
P4 B4 H3B4 108.8(14) . . ?
Ca1 B4 H3B4 60.2(15) . . ?
H1B4 B4 H3B4 113(2) . . ?
H2B4 B4 H3B4 114(2) . . ?
P2 C1 P1 124.98(16) . . ?
P2 C1 Ca1 92.29(11) . . ?
P1 C1 Ca1 91.25(12) . . ?
P2 C1 H1 105.7(18) . . ?
P1 C1 H1 110.2(18) . . ?
Ca1 C1 H1 134.3(17) . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 P1 117.7(2) . . ?
C3 C2 P1 124.4(2) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5A 120.6 . . ?
C4 C5 H5A 120.6 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C9 C8 C13 119.1(3) . . ?
C9 C8 P1 120.7(2) . . ?
C13 C8 P1 120.1(2) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
C15 C14 C19 119.7(3) . . ?
C15 C14 P2 119.9(3) . . ?
C19 C14 P2 120.3(3) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C14 C19 C18 119.8(4) . . ?
C14 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C25 C20 C21 118.5(3) . . ?
C25 C20 P2 123.2(2) . . ?
C21 C20 P2 118.3(2) . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25A 119.6 . . ?
C20 C25 H25A 119.6 . . ?
P3 C26 P4 129.74(18) . . ?
P3 C26 H26 114(2) . . ?
P4 C26 H26 114(2) . . ?
C32 C27 C28 118.7(3) . . ?
C32 C27 P3 121.5(2) . . ?
C28 C27 P3 119.7(2) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C27 C32 C31 120.0(3) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C34 C33 C38 118.5(3) . . ?
C34 C33 P3 120.6(2) . . ?
C38 C33 P3 120.8(3) . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C33 120.9(4) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C40 C39 C44 118.1(3) . . ?
C40 C39 P4 121.4(2) . . ?
C44 C39 P4 120.2(2) . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C39 C44 C43 120.1(4) . . ?
C39 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C50 119.7(3) . . ?
C46 C45 P4 120.9(2) . . ?
C50 C45 P4 119.4(2) . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 120.2(3) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C45 119.8(3) . . ?
C49 C50 H50A 120.1 . . ?
C45 C50 H50A 120.1 . . ?
O1 C51 C52 106.0(3) . . ?
O1 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
O1 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C51 C52 C53 102.4(3) . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C53 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C52 C53 C54 104.1(3) . . ?
C52 C53 H53A 110.9 . . ?
C54 C53 H53A 110.9 . . ?
C52 C53 H53B 110.9 . . ?
C54 C53 H53B 110.9 . . ?
H53A C53 H53B 109.0 . . ?
O1 C54 C53 106.2(3) . . ?
O1 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
O1 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
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 2.359(2) . ?
Ca1 C1 2.754(3) . ?
Ca1 B3 2.813(3) . ?
Ca1 B1 2.815(4) . ?
Ca1 B4 2.833(3) . ?
Ca1 B2 2.908(4) . ?
Ca1 P1 3.3028(9) . ?
Ca1 P2 3.3262(9) . ?
Ca1 H1B1 2.37(3) . ?
Ca1 H3B1 2.62(3) . ?
Ca1 H2B2 2.37(3) . ?
Ca1 H1B3 2.41(3) . ?
Ca1 H3B3 2.34(3) . ?
Ca1 H1B4 2.37(3) . ?
Ca1 H3B4 2.47(3) . ?
P1 C1 1.764(3) . ?
P1 C8 1.821(3) . ?
P1 C2 1.825(3) . ?
P1 B1 1.933(3) . ?
P2 C1 1.759(3) . ?
P2 C20 1.823(3) . ?
P2 C14 1.828(3) . ?
P2 B2 1.919(3) . ?
P3 C26 1.712(3) . ?
P3 C27 1.825(3) . ?
P3 C33 1.834(3) . ?
P3 B3 1.926(3) . ?
P4 C26 1.712(3) . ?
P4 C45 1.825(3) . ?
P4 C39 1.830(3) . ?
P4 B4 1.930(3) . ?
O1 C54 1.450(4) . ?
O1 C51 1.454(4) . ?
B1 H1B1 1.12(3) . ?
B1 H2B1 1.07(4) . ?
B1 H3B1 1.11(3) . ?
B2 H1B2 1.09(4) . ?
B2 H2B2 1.09(3) . ?
B2 H3B2 1.06(3) . ?
B3 H1B3 1.09(4) . ?
B3 H2B3 1.11(3) . ?
B3 H3B3 1.13(3) . ?
B4 H1B4 1.10(3) . ?
B4 H2B4 1.07(3) . ?
B4 H3B4 1.16(3) . ?
C1 H1 0.92(3) . ?
C2 C7 1.385(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.367(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(4) . ?
C8 C13 1.396(4) . ?
C9 C10 1.398(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(5) . ?
C14 C19 1.387(5) . ?
C15 C16 1.388(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.385(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26 0.92(3) . ?
C27 C32 1.387(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.389(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.368(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.381(4) . ?
C33 C38 1.395(4) . ?
C34 C35 1.397(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.367(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C44 1.388(5) . ?
C40 C41 1.381(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.357(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.377(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.396(5) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(4) . ?
C45 C50 1.395(4) . ?
C46 C47 1.398(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.380(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.375(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.393(4) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.487(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.498(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.501(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
