#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:03:25 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300440 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/44/7134466.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_7134466
loop_
_publ_author_name
'Messori, Alessandro'
'Potocnik, Marcel'
'Belazregue, Sara'
'Collins, Richard'
'Krämer, Tobias'
'Chadwick, F. Mark'
_publ_section_title
;
 PCP and POCOP complexes of calcium
;
_journal_issue                   43
_journal_name_full               'Chemical Communications'
_journal_page_first              7827
_journal_page_last               7830
_journal_paper_doi               10.1039/D5CC00872G
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C44 H78 Ca O4 P4'
_chemical_formula_sum            'C44 H78 Ca O4 P4'
_chemical_formula_weight         835.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.236(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5873(7)
_cell_length_b                   11.5583(2)
_cell_length_c                   20.9001(7)
_cell_measurement_reflns_used    6584
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      73.5360
_cell_measurement_theta_min      4.2880
_cell_volume                     4972.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  98.00   1.00    7.50    --   42.36-125.00 120.00   93
  2  ω    -25.00  81.00   1.00    7.50    --   42.36 -19.00-120.00  106
  3  ω    -32.00  67.00   1.00    7.50    --   42.36 -38.00-180.00   99
  4  ω     46.00 115.00   1.00   30.00    --  105.75 -45.00-150.00   69
  5  ω    115.00 178.00   1.00   30.00    --  105.75  30.00 150.00   63
  6  ω     52.00 109.00   1.00   30.00    --  105.75 -95.00-120.00   57
  7  ω     33.00 109.00   1.00   30.00    --  105.75 -95.00   0.00   76
  8  ω     77.00 175.00   1.00   30.00    --  105.75  30.00 -90.00   98
  9  ω     30.00 106.00   1.00   30.00    --  105.75 -30.00 -30.00   76
 10  ω     34.00 115.00   1.00   30.00    --  105.75 -84.00 101.00   81
 11  ω     37.00 131.00   1.00   30.00    --  105.75 -45.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0628036000
_diffrn_orient_matrix_UB_12      0.0686562000
_diffrn_orient_matrix_UB_13      -0.0476556000
_diffrn_orient_matrix_UB_21      0.0201561000
_diffrn_orient_matrix_UB_22      0.0147667000
_diffrn_orient_matrix_UB_23      -0.0594279000
_diffrn_orient_matrix_UB_31      -0.0355054000
_diffrn_orient_matrix_UB_32      -0.1130518000
_diffrn_orient_matrix_UB_33      -0.0367400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.739
_diffrn_reflns_theta_min         4.296
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+2.3143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4183
_reflns_number_total             4925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00872g2.cif
_cod_data_source_block           fmc2240
_cod_depositor_comments
'Adding full bibliography for 7134464--7134468.cif.'
_cod_database_code               7134466
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Ca1P4O4C44H78
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.783
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.185
_oxdiff_exptl_absorpt_empirical_full_min 0.840
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.500000 0.64878(4) 0.250000 0.03181(12) Uani 1 2 d S T P . .
P1 P 0.38881(2) 0.80454(4) 0.24930(3) 0.03903(12) Uani 1 1 d . . . . .
P2 P 0.57761(2) 0.48264(4) 0.37772(3) 0.04404(13) Uani 1 1 d . . . . .
O1 O 0.44070(6) 0.87919(11) 0.32146(8) 0.0481(3) Uani 1 1 d . . . . .
O2 O 0.60095(7) 0.57540(13) 0.44522(7) 0.0605(4) Uani 1 1 d . . . . .
C1 C 0.51857(8) 0.72006(15) 0.37312(10) 0.0393(4) Uani 1 1 d . . . . .
C2 C 0.49448(9) 0.82609(15) 0.38104(10) 0.0420(4) Uani 1 1 d . . . . .
C6 C 0.57072(9) 0.68277(16) 0.43923(10) 0.0458(4) Uani 1 1 d . . . . .
C3 C 0.52034(11) 0.89254(19) 0.44493(12) 0.0583(5) Uani 1 1 d . . . . .
H3 H 0.501681 0.965021 0.445684 0.070 Uiso 1 1 calc R U . . .
C11 C 0.32664(10) 0.76362(19) 0.27799(13) 0.0549(5) Uani 1 1 d . . . . .
C7 C 0.35586(10) 0.92671(17) 0.18234(13) 0.0528(5) Uani 1 1 d . . . . .
C5 C 0.59903(11) 0.7437(2) 0.50512(11) 0.0577(5) Uani 1 1 d . . . . .
H5 H 0.634910 0.712662 0.547775 0.069 Uiso 1 1 calc R U . . .
C20 C 0.66019(10) 0.42705(19) 0.40322(14) 0.0605(5) Uani 1 1 d . . . . .
C4 C 0.57335(12) 0.8507(2) 0.50664(13) 0.0655(6) Uani 1 1 d . . . . .
H4 H 0.592431 0.895291 0.550414 0.079 Uiso 1 1 calc R U . . .
C15 C 0.53192(11) 0.37437(19) 0.40226(13) 0.0578(5) Uani 1 1 d . . . . .
C14 C 0.34984(11) 0.6461(2) 0.31630(14) 0.0647(6) Uani 1 1 d . . . . .
H14A H 0.350175 0.589571 0.281559 0.097 Uiso 1 1 calc R U . . .
H14B H 0.320338 0.619713 0.333829 0.097 Uiso 1 1 calc R U . . .
H14C H 0.393804 0.654099 0.357986 0.097 Uiso 1 1 calc R U . . .
C10 C 0.41524(12) 0.98468(19) 0.18468(16) 0.0668(6) Uani 1 1 d . . . . .
H10A H 0.440365 1.024534 0.231709 0.100 Uiso 1 1 calc R U . . .
H10B H 0.400871 1.040822 0.144601 0.100 Uiso 1 1 calc R U . . .
H10C H 0.442469 0.925779 0.179239 0.100 Uiso 1 1 calc R U . . .
C9 C 0.31876(12) 1.0206(2) 0.19917(17) 0.0734(7) Uani 1 1 d . . . . .
H9A H 0.278594 0.987708 0.194450 0.110 Uiso 1 1 calc R U . . .
H9B H 0.308123 1.084742 0.164491 0.110 Uiso 1 1 calc R U . . .
H9C H 0.345924 1.049105 0.249271 0.110 Uiso 1 1 calc R U . . .
C8 C 0.31444(13) 0.8742(2) 0.10588(14) 0.0719(7) Uani 1 1 d . . . . .
H8A H 0.339861 0.815664 0.096997 0.108 Uiso 1 1 calc R U . . .
H8B H 0.301342 0.935274 0.068801 0.108 Uiso 1 1 calc R U . . .
H8C H 0.275657 0.838109 0.102973 0.108 Uiso 1 1 calc R U . . .
C12 C 0.25840(10) 0.7466(2) 0.21219(15) 0.0713(7) Uani 1 1 d . . . . .
H12A H 0.240840 0.821584 0.189124 0.107 Uiso 1 1 calc R U . . .
H12B H 0.229903 0.712440 0.228962 0.107 Uiso 1 1 calc R U . . .
H12C H 0.260898 0.694852 0.176501 0.107 Uiso 1 1 calc R U . . .
C22 C 0.69638(13) 0.5321(2) 0.39603(18) 0.0799(8) Uani 1 1 d . . . . .
H22A H 0.671774 0.564253 0.346484 0.120 Uiso 1 1 calc R U . . .
H22B H 0.739517 0.508153 0.405031 0.120 Uiso 1 1 calc R U . . .
H22C H 0.700970 0.590987 0.431987 0.120 Uiso 1 1 calc R U . . .
C19 C 0.69904(12) 0.3812(2) 0.48181(17) 0.0850(9) Uani 1 1 d . . . . .
H19A H 0.697480 0.437640 0.515890 0.127 Uiso 1 1 calc R U . . .
H19B H 0.744291 0.368666 0.493913 0.127 Uiso 1 1 calc R U . . .
H19C H 0.680188 0.307825 0.485887 0.127 Uiso 1 1 calc R U . . .
C13 C 0.32517(14) 0.8485(3) 0.33343(17) 0.0812(8) Uani 1 1 d . . . . .
H13A H 0.369327 0.859306 0.374266 0.122 Uiso 1 1 calc R U . . .
H13B H 0.297359 0.817502 0.352071 0.122 Uiso 1 1 calc R U . . .
H13C H 0.307894 0.923055 0.309422 0.122 Uiso 1 1 calc R U . . .
C16 C 0.46580(13) 0.4303(2) 0.37630(18) 0.0813(8) Uani 1 1 d . . . . .
H16A H 0.471285 0.503066 0.402736 0.122 Uiso 1 1 calc R U . . .
H16B H 0.438136 0.377848 0.385875 0.122 Uiso 1 1 calc R U . . .
H16C H 0.445421 0.445839 0.323574 0.122 Uiso 1 1 calc R U . . .
C21 C 0.65505(15) 0.3360(3) 0.3479(2) 0.1012(11) Uani 1 1 d . . . . .
H21A H 0.632447 0.267758 0.352142 0.152 Uiso 1 1 calc R U . . .
H21B H 0.698717 0.313980 0.357842 0.152 Uiso 1 1 calc R U . . .
H21C H 0.630677 0.367782 0.298249 0.152 Uiso 1 1 calc R U . . .
C17 C 0.56163(18) 0.3553(4) 0.48493(18) 0.1149(14) Uani 1 1 d . . . . .
H17A H 0.600085 0.305771 0.502314 0.172 Uiso 1 1 calc R U . . .
H17B H 0.529630 0.317852 0.495167 0.172 Uiso 1 1 calc R U . . .
H17C H 0.574193 0.430005 0.510236 0.172 Uiso 1 1 calc R U . . .
C18 C 0.5226(2) 0.2631(2) 0.3619(2) 0.1084(13) Uani 1 1 d . . . . .
H18A H 0.505947 0.279203 0.309674 0.163 Uiso 1 1 calc R U . . .
H18B H 0.491351 0.214586 0.367806 0.163 Uiso 1 1 calc R U . . .
H18C H 0.564214 0.222438 0.381601 0.163 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Ca1 P1 110.92(2) . 2_655 ?
P2 Ca1 P1 119.997(12) 2_655 2_655 ?
P2 Ca1 P1 102.159(13) 2_655 . ?
P2 Ca1 P1 102.158(13) . 2_655 ?
P2 Ca1 P1 119.997(12) . . ?
P2 Ca1 P2 102.39(2) 2_655 . ?
C1 Ca1 P1 94.50(4) . 2_655 ?
C1 Ca1 P1 94.50(4) 2_655 . ?
C1 Ca1 P1 63.39(4) . . ?
C1 Ca1 P1 63.39(4) 2_655 2_655 ?
C1 Ca1 P2 145.45(4) . 2_655 ?
C1 Ca1 P2 145.45(4) 2_655 . ?
C1 Ca1 P2 65.47(4) . . ?
C1 Ca1 P2 65.47(4) 2_655 2_655 ?
C1 Ca1 C1 141.96(8) . 2_655 ?
O1 P1 Ca1 92.87(4) . . ?
O1 P1 C11 100.65(9) . . ?
O1 P1 C7 98.11(9) . . ?
C11 P1 Ca1 128.46(7) . . ?
C7 P1 Ca1 118.18(6) . . ?
C7 P1 C11 108.80(9) . . ?
O2 P2 Ca1 98.43(5) . . ?
O2 P2 C20 96.57(9) . . ?
O2 P2 C15 101.37(10) . . ?
C20 P2 Ca1 124.13(8) . . ?
C20 P2 C15 110.54(10) . . ?
C15 P2 Ca1 118.48(7) . . ?
C2 O1 P1 121.70(11) . . ?
C6 O2 P2 123.94(12) . . ?
C2 C1 Ca1 121.95(13) . . ?
C2 C1 C6 111.54(16) . . ?
C6 C1 Ca1 122.54(11) . . ?
C1 C2 O1 121.34(16) . . ?
C1 C2 C3 125.73(18) . . ?
C3 C2 O1 112.89(16) . . ?
C1 C6 O2 121.61(16) . . ?
C5 C6 O2 112.37(17) . . ?
C5 C6 C1 126.01(18) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.48(19) . . ?
C4 C3 H3 120.8 . . ?
C14 C11 P1 104.60(13) . . ?
C14 C11 C12 107.7(2) . . ?
C12 C11 P1 112.53(16) . . ?
C13 C11 P1 112.73(16) . . ?
C13 C11 C14 107.8(2) . . ?
C13 C11 C12 111.00(19) . . ?
C10 C7 P1 105.50(14) . . ?
C10 C7 C9 107.31(18) . . ?
C10 C7 C8 108.3(2) . . ?
C9 C7 P1 115.89(16) . . ?
C8 C7 P1 107.55(14) . . ?
C8 C7 C9 111.9(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 121.0 . . ?
C22 C20 P2 104.66(15) . . ?
C19 C20 P2 114.83(18) . . ?
C19 C20 C22 108.0(2) . . ?
C21 C20 P2 109.64(17) . . ?
C21 C20 C22 108.3(2) . . ?
C21 C20 C19 111.0(2) . . ?
C3 C4 C5 120.04(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C16 C15 P2 104.15(15) . . ?
C16 C15 C17 106.7(2) . . ?
C17 C15 P2 113.4(2) . . ?
C18 C15 P2 111.42(17) . . ?
C18 C15 C16 108.7(3) . . ?
C18 C15 C17 111.9(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 P1 3.1753(5) 2_655 ?
Ca1 P1 3.1752(5) . ?
Ca1 P2 3.0643(5) 2_655 ?
Ca1 P2 3.0644(5) . ?
Ca1 C1 2.5281(17) 2_655 ?
Ca1 C1 2.5280(17) . ?
P1 O1 1.6474(14) . ?
P1 C11 1.8953(19) . ?
P1 C7 1.8693(19) . ?
P2 O2 1.6383(15) . ?
P2 C20 1.865(2) . ?
P2 C15 1.879(2) . ?
O1 C2 1.412(2) . ?
O2 C6 1.406(2) . ?
C1 C2 1.394(2) . ?
C1 C6 1.396(3) . ?
C2 C3 1.396(3) . ?
C6 C5 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(3) . ?
C11 C14 1.535(3) . ?
C11 C12 1.536(3) . ?
C11 C13 1.532(3) . ?
C7 C10 1.532(3) . ?
C7 C9 1.539(3) . ?
C7 C8 1.534(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(3) . ?
C20 C22 1.533(4) . ?
C20 C19 1.533(4) . ?
C20 C21 1.523(4) . ?
C4 H4 0.9500 . ?
C15 C16 1.522(3) . ?
C15 C17 1.530(4) . ?
C15 C18 1.495(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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
Ca1 P1 O1 C2 -38.92(13) . . . . ?
Ca1 P1 C11 C14 11.0(2) . . . . ?
Ca1 P1 C11 C12 -105.66(16) . . . . ?
Ca1 P1 C11 C13 127.86(16) . . . . ?
Ca1 P1 C7 C10 -43.25(18) . . . . ?
Ca1 P1 C7 C9 -161.79(15) . . . . ?
Ca1 P1 C7 C8 72.15(15) . . . . ?
Ca1 P2 O2 C6 19.48(17) . . . . ?
Ca1 P2 C20 C22 41.6(2) . . . . ?
Ca1 P2 C20 C19 159.78(15) . . . . ?
Ca1 P2 C20 C21 -74.5(2) . . . . ?
Ca1 P2 C15 C16 -26.1(2) . . . . ?
Ca1 P2 C15 C17 -141.8(2) . . . . ?
Ca1 P2 C15 C18 90.9(2) . . . . ?
Ca1 C1 C2 O1 23.3(2) . . . . ?
Ca1 C1 C2 C3 -154.42(16) . . . . ?
Ca1 C1 C6 O2 -25.0(3) . . . . ?
Ca1 C1 C6 C5 154.60(17) . . . . ?
P1 O1 C2 C1 20.9(2) . . . . ?
P1 O1 C2 C3 -161.08(14) . . . . ?
P2 O2 C6 C1 -1.9(3) . . . . ?
P2 O2 C6 C5 178.47(16) . . . . ?
O1 P1 C11 C14 -91.39(17) . . . . ?
O1 P1 C11 C12 151.96(16) . . . . ?
O1 P1 C11 C13 25.48(18) . . . . ?
O1 P1 C7 C10 54.43(16) . . . . ?
O1 P1 C7 C9 -64.11(19) . . . . ?
O1 P1 C7 C8 169.83(14) . . . . ?
O1 C2 C3 C4 -179.3(2) . . . . ?
O2 P2 C20 C22 -63.30(19) . . . . ?
O2 P2 C20 C19 54.93(19) . . . . ?
O2 P2 C20 C21 -179.3(2) . . . . ?
O2 P2 C15 C16 80.07(18) . . . . ?
O2 P2 C15 C17 -35.6(2) . . . . ?
O2 P2 C15 C18 -162.9(2) . . . . ?
O2 C6 C5 C4 -179.6(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C1 C6 C5 C4 0.8(3) . . . . ?
C2 C1 C6 O2 177.08(17) . . . . ?
C2 C1 C6 C5 -3.3(3) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C6 C1 C2 O1 -178.63(16) . . . . ?
C6 C1 C2 C3 3.7(3) . . . . ?
C6 C5 C4 C3 1.8(4) . . . . ?
C11 P1 O1 C2 91.11(14) . . . . ?
C11 P1 C7 C10 158.65(16) . . . . ?
C11 P1 C7 C9 40.1(2) . . . . ?
C11 P1 C7 C8 -85.95(17) . . . . ?
C7 P1 O1 C2 -157.91(13) . . . . ?
C7 P1 C11 C14 166.16(16) . . . . ?
C7 P1 C11 C12 49.51(19) . . . . ?
C7 P1 C11 C13 -76.97(19) . . . . ?
C20 P2 O2 C6 145.50(18) . . . . ?
C20 P2 C15 C16 -178.39(18) . . . . ?
C20 P2 C15 C17 66.0(2) . . . . ?
C20 P2 C15 C18 -61.4(2) . . . . ?
C15 P2 O2 C6 -101.95(18) . . . . ?
C15 P2 C20 C22 -168.08(18) . . . . ?
C15 P2 C20 C19 -49.8(2) . . . . ?
C15 P2 C20 C21 75.9(2) . . . . ?
