#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001047.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_7001047
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         'C62 H66 Ca O3 P4'
_chemical_formula_sum            'C62 H66 Ca O3 P4'
_chemical_formula_weight         1023.11
_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                 95.218(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2090(4)
_cell_length_b                   16.6792(5)
_cell_length_c                   27.0731(6)
_cell_measurement_reflns_used    34850
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.94
_cell_volume                     5490.2(3)
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34850
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0588
_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)+(0.0644P)²+0.6259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                6779
_reflns_number_total             12534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822530c.txt
_cod_data_source_block           FO3499
_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               7001047
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 0.75686(5) 0.23891(3) 0.62717(2) 0.02963(16) Uani 1 1 d . . .
P1 P 0.52158(7) 0.20759(5) 0.57323(3) 0.0340(2) Uani 1 1 d . . .
P2 P 0.71207(7) 0.14144(5) 0.53147(3) 0.0344(2) Uani 1 1 d . . .
P3 P 0.66099(7) 0.37252(5) 0.68755(3) 0.0337(2) Uani 1 1 d . . .
P4 P 0.89734(7) 0.35289(5) 0.69816(3) 0.0328(2) Uani 1 1 d . . .
O1 O 0.72716(18) 0.14332(12) 0.69056(7) 0.0419(5) Uani 1 1 d . . .
O2 O 0.92998(17) 0.16669(13) 0.63001(8) 0.0439(5) Uani 1 1 d . . .
O3 O 0.80146(18) 0.33777(13) 0.56937(7) 0.0444(6) Uani 1 1 d . . .
C1 C 0.5718(3) 0.1579(2) 0.52393(11) 0.0370(7) Uani 1 1 d . . .
H1 H 0.527(3) 0.1303(19) 0.4999(12) 0.047(9) Uiso 1 1 d . . .
C2 C 0.4423(3) 0.13895(19) 0.60956(11) 0.0378(7) Uani 1 1 d . . .
C3 C 0.4301(3) 0.1573(2) 0.65890(11) 0.0470(9) Uani 1 1 d . . .
H3A H 0.4568 0.2071 0.6719 0.056 Uiso 1 1 calc R . .
C4 C 0.3805(3) 0.1054(3) 0.68924(14) 0.0648(11) Uani 1 1 d . . .
H4A H 0.3733 0.1191 0.7229 0.078 Uiso 1 1 calc R . .
C5 C 0.3413(4) 0.0335(3) 0.67042(16) 0.0741(13) Uani 1 1 d . . .
H5A H 0.3074 -0.0031 0.6912 0.089 Uiso 1 1 calc R . .
C6 C 0.3508(3) 0.0136(2) 0.62106(15) 0.0608(10) Uani 1 1 d . . .
H6A H 0.3227 -0.0359 0.6081 0.073 Uiso 1 1 calc R . .
C7 C 0.4011(3) 0.06629(19) 0.59120(12) 0.0432(8) Uani 1 1 d . . .
H7A H 0.4078 0.0527 0.5575 0.052 Uiso 1 1 calc R . .
C8 C 0.4075(3) 0.27105(18) 0.54586(11) 0.0361(7) Uani 1 1 d . . .
C9 C 0.3129(3) 0.28702(19) 0.56950(12) 0.0429(8) Uani 1 1 d . . .
H9A H 0.3061 0.2651 0.6015 0.051 Uiso 1 1 calc R . .
C10 C 0.2289(3) 0.3340(2) 0.54749(13) 0.0515(9) Uani 1 1 d . . .
H10A H 0.1652 0.3438 0.5643 0.062 Uiso 1 1 calc R . .
C11 C 0.2370(3) 0.3669(2) 0.50122(14) 0.0554(10) Uani 1 1 d . . .
H11A H 0.1784 0.3980 0.4857 0.066 Uiso 1 1 calc R . .
C12 C 0.3314(3) 0.3541(2) 0.47767(14) 0.0573(10) Uani 1 1 d . . .
H12A H 0.3388 0.3778 0.4462 0.069 Uiso 1 1 calc R . .
C13 C 0.4150(3) 0.3070(2) 0.49979(12) 0.0471(9) Uani 1 1 d . . .
H13A H 0.4793 0.2988 0.4832 0.057 Uiso 1 1 calc R . .
C14 C 0.7346(3) 0.03124(19) 0.52978(10) 0.0364(7) Uani 1 1 d . . .
C15 C 0.6699(3) -0.0154(2) 0.55779(11) 0.0419(8) Uani 1 1 d . . .
H15A H 0.6156 0.0097 0.5756 0.050 Uiso 1 1 calc R . .
C16 C 0.6824(3) -0.0981(2) 0.56053(12) 0.0507(9) Uani 1 1 d . . .
H16A H 0.6375 -0.1287 0.5803 0.061 Uiso 1 1 calc R . .
C17 C 0.7593(3) -0.1359(2) 0.53484(14) 0.0544(9) Uani 1 1 d . . .
H17A H 0.7678 -0.1924 0.5366 0.065 Uiso 1 1 calc R . .
C18 C 0.8233(3) -0.0910(2) 0.50675(16) 0.0662(11) Uani 1 1 d . . .
H18A H 0.8762 -0.1170 0.4886 0.079 Uiso 1 1 calc R . .
C19 C 0.8127(3) -0.0075(2) 0.50403(13) 0.0535(9) Uani 1 1 d . . .
H19A H 0.8589 0.0227 0.4846 0.064 Uiso 1 1 calc R . .
C20 C 0.7730(3) 0.17381(18) 0.47444(10) 0.0343(7) Uani 1 1 d . . .
C21 C 0.7077(3) 0.20509(19) 0.43481(11) 0.0400(8) Uani 1 1 d . . .
H21A H 0.6302 0.2071 0.4360 0.048 Uiso 1 1 calc R . .
C22 C 0.7537(3) 0.2337(2) 0.39318(12) 0.0460(8) Uani 1 1 d . . .
H22A H 0.7075 0.2554 0.3663 0.055 Uiso 1 1 calc R . .
C23 C 0.8653(3) 0.2311(2) 0.39051(13) 0.0512(9) Uani 1 1 d . . .
H23A H 0.8964 0.2497 0.3617 0.061 Uiso 1 1 calc R . .
C24 C 0.9324(3) 0.2008(2) 0.43034(13) 0.0582(10) Uani 1 1 d . . .
H24A H 1.0099 0.1991 0.4291 0.070 Uiso 1 1 calc R . .
C25 C 0.8857(3) 0.1732(2) 0.47184(12) 0.0465(8) Uani 1 1 d . . .
H25A H 0.9321 0.1534 0.4992 0.056 Uiso 1 1 calc R . .
C26 C 0.7839(3) 0.3994(2) 0.71972(11) 0.0368(7) Uani 1 1 d . . .
H26 H 0.796(2) 0.445(2) 0.7394(11) 0.043(9) Uiso 1 1 d . . .
C27 C 0.5583(2) 0.35502(17) 0.73289(11) 0.0335(7) Uani 1 1 d . . .
C28 C 0.5916(3) 0.3463(2) 0.78292(12) 0.0441(8) Uani 1 1 d . . .
H28A H 0.6676 0.3491 0.7939 0.053 Uiso 1 1 calc R . .
C29 C 0.5153(3) 0.3335(2) 0.81737(13) 0.0544(10) Uani 1 1 d . . .
H29A H 0.5394 0.3302 0.8517 0.065 Uiso 1 1 calc R . .
C30 C 0.4057(3) 0.3257(2) 0.80197(14) 0.0531(9) Uani 1 1 d . . .
H30A H 0.3541 0.3161 0.8255 0.064 Uiso 1 1 calc R . .
C31 C 0.3708(3) 0.3318(2) 0.75265(14) 0.0513(9) Uani 1 1 d . . .
H31A H 0.2952 0.3253 0.7418 0.062 Uiso 1 1 calc R . .
C32 C 0.4471(3) 0.34783(19) 0.71823(12) 0.0437(8) Uani 1 1 d . . .
H32A H 0.4220 0.3539 0.6842 0.052 Uiso 1 1 calc R . .
C33 C 0.5936(3) 0.46138(19) 0.65770(11) 0.0395(8) Uani 1 1 d . . .
C34 C 0.6184(3) 0.5382(2) 0.67402(13) 0.0538(10) Uani 1 1 d . . .
H34A H 0.6739 0.5463 0.7005 0.065 Uiso 1 1 calc R . .
C35 C 0.5630(4) 0.6043(2) 0.65202(18) 0.0769(14) Uani 1 1 d . . .
H35A H 0.5808 0.6570 0.6635 0.092 Uiso 1 1 calc R . .
C36 C 0.4824(4) 0.5925(3) 0.61359(19) 0.0832(16) Uani 1 1 d . . .
H36A H 0.4427 0.6371 0.5993 0.100 Uiso 1 1 calc R . .
C37 C 0.4595(4) 0.5168(3) 0.59605(17) 0.0770(13) Uani 1 1 d . . .
H37A H 0.4061 0.5088 0.5687 0.092 Uiso 1 1 calc R . .
C38 C 0.5143(3) 0.4521(2) 0.61827(13) 0.0556(10) Uani 1 1 d . . .
H38A H 0.4972 0.3997 0.6062 0.067 Uiso 1 1 calc R . .
C39 C 0.9922(2) 0.32081(19) 0.75172(11) 0.0364(7) Uani 1 1 d . . .
C40 C 1.0284(3) 0.2428(2) 0.75556(12) 0.0466(8) Uani 1 1 d . . .
H40A H 1.0054 0.2055 0.7302 0.056 Uiso 1 1 calc R . .
C41 C 1.0990(3) 0.2177(3) 0.79638(14) 0.0586(11) Uani 1 1 d . . .
H41A H 1.1230 0.1636 0.7987 0.070 Uiso 1 1 calc R . .
C42 C 1.1332(3) 0.2715(3) 0.83291(13) 0.0566(10) Uani 1 1 d . . .
H42A H 1.1808 0.2545 0.8607 0.068 Uiso 1 1 calc R . .
C43 C 1.0990(3) 0.3489(3) 0.82943(12) 0.0563(10) Uani 1 1 d . . .
H43A H 1.1233 0.3861 0.8547 0.068 Uiso 1 1 calc R . .
C44 C 1.0288(3) 0.3741(2) 0.78927(11) 0.0472(9) Uani 1 1 d . . .
H44A H 1.0054 0.4284 0.7873 0.057 Uiso 1 1 calc R . .
C45 C 0.9871(3) 0.42930(18) 0.67347(10) 0.0351(7) Uani 1 1 d . . .
C46 C 1.0993(3) 0.4175(2) 0.67048(11) 0.0422(8) Uani 1 1 d . . .
H46A H 1.1328 0.3702 0.6843 0.051 Uiso 1 1 calc R . .
C47 C 1.1634(3) 0.4724(2) 0.64811(12) 0.0496(9) Uani 1 1 d . . .
H47A H 1.2397 0.4625 0.6467 0.059 Uiso 1 1 calc R . .
C48 C 1.1169(3) 0.5413(2) 0.62776(13) 0.0578(10) Uani 1 1 d . . .
H48A H 1.1610 0.5794 0.6126 0.069 Uiso 1 1 calc R . .
C49 C 1.0059(4) 0.5551(2) 0.62950(13) 0.0574(10) Uani 1 1 d . . .
H49A H 0.9735 0.6024 0.6152 0.069 Uiso 1 1 calc R . .
C50 C 0.9406(3) 0.4994(2) 0.65237(11) 0.0459(9) Uani 1 1 d . . .
H50A H 0.8643 0.5094 0.6535 0.055 Uiso 1 1 calc R . .
C51 C 0.6789(3) 0.06368(19) 0.68870(11) 0.0445(8) Uani 1 1 d . . .
H51A H 0.7322 0.0237 0.6784 0.053 Uiso 1 1 calc R . .
H51B H 0.6125 0.0623 0.6648 0.053 Uiso 1 1 calc R . .
C52 C 0.6490(4) 0.0458(2) 0.74077(13) 0.0614(11) Uani 1 1 d . . .
H52A H 0.5724 0.0261 0.7401 0.074 Uiso 1 1 calc R . .
H52B H 0.6991 0.0050 0.7570 0.074 Uiso 1 1 calc R . .
C53 C 0.6618(4) 0.1252(2) 0.76756(13) 0.0628(11) Uani 1 1 d . . .
H53A H 0.5929 0.1567 0.7636 0.075 Uiso 1 1 calc R . .
H53B H 0.6841 0.1175 0.8033 0.075 Uiso 1 1 calc R . .
C54 C 0.7494(3) 0.1640(2) 0.74241(12) 0.0547(10) Uani 1 1 d . . .
H54A H 0.7476 0.2228 0.7470 0.066 Uiso 1 1 calc R . .
H54B H 0.8225 0.1437 0.7556 0.066 Uiso 1 1 calc R . .
C55 C 0.9364(3) 0.0805(2) 0.63647(14) 0.0500(9) Uani 1 1 d . . .
H55A H 0.8754 0.0537 0.6162 0.060 Uiso 1 1 calc R . .
H55B H 0.9318 0.0660 0.6717 0.060 Uiso 1 1 calc R . .
C56 C 1.0446(4) 0.0555(3) 0.6200(2) 0.0849(15) Uani 1 1 d . . .
H56A H 1.0389 0.0438 0.5840 0.102 Uiso 1 1 calc R . .
H56B H 1.0743 0.0079 0.6385 0.102 Uiso 1 1 calc R . .
C57 C 1.1152(3) 0.1303(3) 0.63252(19) 0.0776(13) Uani 1 1 d . . .
H57A H 1.1422 0.1318 0.6681 0.093 Uiso 1 1 calc R . .
H57B H 1.1787 0.1330 0.6123 0.093 Uiso 1 1 calc R . .
C58 C 1.0364(3) 0.1952(2) 0.61971(14) 0.0544(9) Uani 1 1 d . . .
H58A H 1.0564 0.2436 0.6398 0.065 Uiso 1 1 calc R . .
H58B H 1.0363 0.2093 0.5842 0.065 Uiso 1 1 calc R . .
C59 C 0.7229(3) 0.3866(3) 0.54045(15) 0.0709(12) Uani 1 1 d . . .
H59A H 0.7058 0.4355 0.5590 0.085 Uiso 1 1 calc R . .
H59B H 0.6538 0.3565 0.5320 0.085 Uiso 1 1 calc R . .
C60 C 0.7759(3) 0.4082(2) 0.49439(14) 0.0631(11) Uani 1 1 d . . .
H60A H 0.7652 0.3655 0.4690 0.076 Uiso 1 1 calc R . .
H60B H 0.7468 0.4594 0.4801 0.076 Uiso 1 1 calc R . .
C61 C 0.8938(3) 0.4157(2) 0.51362(14) 0.0631(11) Uani 1 1 d . . .
H61A H 0.9092 0.4690 0.5288 0.076 Uiso 1 1 calc R . .
H61B H 0.9428 0.4072 0.4869 0.076 Uiso 1 1 calc R . .
C62 C 0.9081(3) 0.3506(2) 0.55177(11) 0.0437(8) Uani 1 1 d . . .
H62A H 0.9347 0.3008 0.5369 0.052 Uiso 1 1 calc R . .
H62B H 0.9621 0.3669 0.5794 0.052 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'
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
O3 Ca1 O1 174.44(8) . . ?
O3 Ca1 O2 96.57(8) . . ?
O1 Ca1 O2 80.51(8) . . ?
O3 Ca1 P3 88.17(6) . . ?
O1 Ca1 P3 90.67(5) . . ?
O2 Ca1 P3 135.96(6) . . ?
O3 Ca1 P2 81.09(6) . . ?
O1 Ca1 P2 103.04(6) . . ?
O2 Ca1 P2 81.46(6) . . ?
P3 Ca1 P2 142.24(3) . . ?
O3 Ca1 P4 80.54(6) . . ?
O1 Ca1 P4 94.31(6) . . ?
O2 Ca1 P4 81.60(6) . . ?
P3 Ca1 P4 55.95(2) . . ?
P2 Ca1 P4 153.32(3) . . ?
O3 Ca1 P1 93.67(6) . . ?
O1 Ca1 P1 91.76(6) . . ?
O2 Ca1 P1 133.47(6) . . ?
P3 Ca1 P1 89.51(3) . . ?
P2 Ca1 P1 55.55(2) . . ?
P4 Ca1 P1 144.92(3) . . ?
C1 P1 C2 110.80(15) . . ?
C1 P1 C8 105.78(14) . . ?
C2 P1 C8 99.01(14) . . ?
C1 P1 Ca1 93.71(12) . . ?
C2 P1 Ca1 110.96(10) . . ?
C8 P1 Ca1 135.52(10) . . ?
C1 P2 C20 108.89(14) . . ?
C1 P2 C14 107.53(15) . . ?
C20 P2 C14 101.30(13) . . ?
C1 P2 Ca1 96.56(11) . . ?
C20 P2 Ca1 119.67(10) . . ?
C14 P2 Ca1 121.98(9) . . ?
C26 P3 C33 110.21(16) . . ?
C26 P3 C27 108.44(14) . . ?
C33 P3 C27 96.60(13) . . ?
C26 P3 Ca1 95.81(11) . . ?
C33 P3 Ca1 121.87(10) . . ?
C27 P3 Ca1 123.59(9) . . ?
C26 P4 C45 109.40(15) . . ?
C26 P4 C39 109.12(14) . . ?
C45 P4 C39 97.67(14) . . ?
C26 P4 Ca1 93.95(11) . . ?
C45 P4 Ca1 120.75(9) . . ?
C39 P4 Ca1 125.37(10) . . ?
C54 O1 C51 106.9(2) . . ?
C54 O1 Ca1 120.65(18) . . ?
C51 O1 Ca1 132.20(17) . . ?
C58 O2 C55 108.3(2) . . ?
C58 O2 Ca1 129.06(19) . . ?
C55 O2 Ca1 122.20(19) . . ?
C59 O3 C62 108.3(2) . . ?
C59 O3 Ca1 124.9(2) . . ?
C62 O3 Ca1 126.11(18) . . ?
P2 C1 P1 113.72(19) . . ?
P2 C1 H1 121(2) . . ?
P1 C1 H1 123(2) . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 P1 122.9(2) . . ?
C3 C2 P1 118.9(3) . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
C13 C8 C9 116.9(3) . . ?
C13 C8 P1 119.8(2) . . ?
C9 C8 P1 123.3(2) . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C8 121.8(3) . . ?
C12 C13 H13A 119.1 . . ?
C8 C13 H13A 119.1 . . ?
C15 C14 C19 117.7(3) . . ?
C15 C14 P2 116.7(2) . . ?
C19 C14 P2 125.5(3) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C14 C19 C18 120.0(4) . . ?
C14 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 P2 120.7(2) . . ?
C25 C20 P2 121.1(2) . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C20 121.6(3) . . ?
C24 C25 H25A 119.2 . . ?
C20 C25 H25A 119.2 . . ?
P3 C26 P4 113.53(18) . . ?
P3 C26 H26 125.5(19) . . ?
P4 C26 H26 118.2(19) . . ?
C28 C27 C32 117.6(3) . . ?
C28 C27 P3 120.5(2) . . ?
C32 C27 P3 121.9(2) . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 121.3(3) . . ?
C27 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C34 C33 C38 118.0(3) . . ?
C34 C33 P3 122.0(3) . . ?
C38 C33 P3 120.1(3) . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C37 C38 C33 121.8(4) . . ?
C37 C38 H38A 119.1 . . ?
C33 C38 H38A 119.1 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 P4 120.5(3) . . ?
C44 C39 P4 121.6(3) . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C43 C44 C39 120.9(4) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
C46 C45 C50 117.3(3) . . ?
C46 C45 P4 122.9(2) . . ?
C50 C45 P4 119.5(2) . . ?
C47 C46 C45 122.1(3) . . ?
C47 C46 H46A 118.9 . . ?
C45 C46 H46A 118.9 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C45 C50 C49 120.5(3) . . ?
C45 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
O1 C51 C52 106.2(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 . . ?
C53 C52 C51 104.5(3) . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 102.2(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 105.4(3) . . ?
O1 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
O1 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
O2 C55 C56 106.2(3) . . ?
O2 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O2 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C55 C56 C57 101.6(3) . . ?
C55 C56 H56A 111.4 . . ?
C57 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
C57 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
C58 C57 C56 101.7(3) . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.3 . . ?
O2 C58 C57 107.2(3) . . ?
O2 C58 H58A 110.3 . . ?
C57 C58 H58A 110.3 . . ?
O2 C58 H58B 110.3 . . ?
C57 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?
O3 C59 C60 105.8(3) . . ?
O3 C59 H59A 110.6 . . ?
C60 C59 H59A 110.6 . . ?
O3 C59 H59B 110.6 . . ?
C60 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
C61 C60 C59 101.9(3) . . ?
C61 C60 H60A 111.4 . . ?
C59 C60 H60A 111.4 . . ?
C61 C60 H60B 111.4 . . ?
C59 C60 H60B 111.4 . . ?
H60A C60 H60B 109.3 . . ?
C60 C61 C62 103.2(3) . . ?
C60 C61 H61A 111.1 . . ?
C62 C61 H61A 111.1 . . ?
C60 C61 H61B 111.1 . . ?
C62 C61 H61B 111.1 . . ?
H61A C61 H61B 109.1 . . ?
O3 C62 C61 106.4(3) . . ?
O3 C62 H62A 110.4 . . ?
C61 C62 H62A 110.4 . . ?
O3 C62 H62B 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
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 O3 2.370(2) . ?
Ca1 O1 2.394(2) . ?
Ca1 O2 2.428(2) . ?
Ca1 P3 3.0589(9) . ?
Ca1 P2 3.0654(9) . ?
Ca1 P4 3.1066(10) . ?
Ca1 P1 3.1455(10) . ?
P1 C1 1.730(3) . ?
P1 C2 1.841(3) . ?
P1 C8 1.849(3) . ?
P2 C1 1.728(3) . ?
P2 C20 1.854(3) . ?
P2 C14 1.860(3) . ?
P3 C26 1.724(3) . ?
P3 C33 1.846(3) . ?
P3 C27 1.856(3) . ?
P4 C26 1.734(3) . ?
P4 C45 1.846(3) . ?
P4 C39 1.851(3) . ?
O1 C54 1.447(4) . ?
O1 C51 1.452(4) . ?
O2 C58 1.434(4) . ?
O2 C55 1.450(4) . ?
O3 C59 1.435(4) . ?
O3 C62 1.443(4) . ?
C1 H1 0.93(3) . ?
C2 C7 1.387(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.376(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.394(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.383(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(4) . ?
C14 C19 1.391(4) . ?
C15 C16 1.389(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.371(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.362(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.401(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(4) . ?
C20 C25 1.383(4) . ?
C21 C22 1.389(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26 0.93(3) . ?
C27 C28 1.386(4) . ?
C27 C32 1.385(4) . ?
C28 C29 1.393(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.371(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.368(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.401(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(5) . ?
C33 C38 1.383(5) . ?
C34 C35 1.398(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.370(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(4) . ?
C39 C44 1.393(4) . ?
C40 C41 1.402(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.372(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.358(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.387(5) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.394(4) . ?
C45 C50 1.399(4) . ?
C46 C47 1.379(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.376(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.380(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.403(5) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.517(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.511(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.468(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.492(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.538(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.469(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.500(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.491(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.498(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
