#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:07:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558103.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_1558103
loop_
_publ_author_name
'Piesch, Martin'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Transformations of the cyclo-P4 ligand in
 [Cp′′′Co(η4-P4)]
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              6745
_journal_page_last               6751
_journal_paper_doi               10.1039/D0SC01740J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C38 H69 Co2 P8 Si, C12 H30 Li O6, C3 H7'
_chemical_formula_sum            'C53 H106 Co2 Li O6 P8 Si'
_chemical_formula_weight         1240.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-01-14
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.047(2)
_cell_angle_beta                 94.044(2)
_cell_angle_gamma                114.602(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2675(3)
_cell_length_b                   15.0423(4)
_cell_length_c                   18.2337(5)
_cell_measurement_reflns_used    10597
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.1590
_cell_measurement_theta_min      4.2010
_cell_volume                     3424.69(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (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      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00  -8.00   0.50   12.50    --  -40.71 -77.00  30.00  222
  2  ω    -20.00  83.00   0.50   12.50    --   40.71 -99.00 150.00  206
  3  ω    -33.00  70.00   0.50   12.50    --   40.71 -57.00-120.00  206
  4  ω     49.00 153.00   0.50   62.50    --  106.98  15.00  30.00  208
  5  ω     36.00 140.00   0.50   62.50    --  106.98 -77.00 -60.00  208
  6  ω     32.00 121.00   0.50   62.50    --  106.98-125.00 150.00  178
  7  ω     71.00 121.00   0.50   62.50    --  106.98-125.00 -30.00  100
  8  ω     41.00  69.00   0.50   62.50    --  106.98-125.00 -30.00   56
  9  ω     30.00  69.00   0.50   62.50    --  106.98 -30.00 120.00   78
 10  ω     29.00  62.00   0.50   62.50    --  106.98 -30.00  90.00   66
 11  ω     29.00  69.00   0.50   62.50    --  106.98 -30.00   0.00   80
 12  ω     46.00 158.00   0.50   62.50    --  106.98  15.00 -60.00  224
 13  ω     28.00  63.00   0.50   62.50    --  106.98 -94.00  30.00   70
 14  ω     78.00 105.00   0.50   62.50    --  106.98 -94.00  30.00   54
 15  ω     31.00 140.00   0.50   62.50    --  106.98 -77.00 150.00  218
 16  ω   -115.00 -70.00   0.50   12.50    --  -40.71 -57.00  90.00   90
 17  ω   -119.00  -7.00   0.50   12.50    --  -40.71 -77.00-150.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0288517000
_diffrn_orient_matrix_UB_12      0.0134351000
_diffrn_orient_matrix_UB_13      -0.0786404000
_diffrn_orient_matrix_UB_21      0.0164438000
_diffrn_orient_matrix_UB_22      0.1082198000
_diffrn_orient_matrix_UB_23      0.0379966000
_diffrn_orient_matrix_UB_31      0.1160036000
_diffrn_orient_matrix_UB_32      0.0416504000
_diffrn_orient_matrix_UB_33      -0.0087812000
_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  0.0488
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24262
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.444
_diffrn_reflns_theta_min         3.462
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.043
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.21a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         13133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0494
_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)+(0.0603P)²+1.1649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10990
_reflns_number_total             13133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01740j2.cif
_cod_data_source_block           ap_neu_gaus_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1558098--1558103.cif.

 Adding full bibliography for 1558098--1558103.cif.
;
_cod_original_cell_volume        3424.69(16)
_cod_database_code               1558103
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C53H106Co2LiO6P8Si
_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.
;
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B),
 C39(H39A,H39B), C40(H40A,H40B), C43(H43A,H43B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C22(H22), C24(H24)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C101(H10A,H10B,H10C),
 C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C111(H11A,H11B,H11C), C112(H11D,
 H11E,H11F), C113(H11G,H11H,H11I), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F),
 C133(H13G,H13H,H13I), C201(H20A,H20B,H20C), C202(H20D,H20E,H20F), C203(H20G,
 H20H,H20I), C211(H21A,H21B,H21C), C212(H21D,H21E,H21F), C213(H21G,H21H,H21I),
 C231(H23A,H23B,H23C), C232(H23D,H23E,H23F), C233(H23G,H23H,H23I), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.615
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Co1 Co 0.53574(3) 0.18971(3) 0.26564(3) 0.02585(11) Uani 1 1 d . . . . .
Co2 Co 0.79267(3) 0.66190(3) 0.23789(3) 0.02525(11) Uani 1 1 d . . . . .
P1 P 0.54203(6) 0.34059(6) 0.32035(4) 0.02951(16) Uani 1 1 d . . . . .
P2 P 0.68265(6) 0.32096(6) 0.34072(5) 0.03472(18) Uani 1 1 d . . . . .
P3 P 0.68399(6) 0.26615(6) 0.22180(5) 0.03103(16) Uani 1 1 d . . . . .
P4 P 0.67696(5) 0.39117(5) 0.18134(4) 0.02713(15) Uani 1 1 d . . . . .
P5 P 0.82643(6) 0.52695(6) 0.20929(4) 0.02956(16) Uani 1 1 d . . . . .
P6 P 0.82420(6) 0.58676(6) 0.32665(4) 0.03180(17) Uani 1 1 d . . . . .
P7 P 0.67228(6) 0.58406(6) 0.30498(4) 0.02932(16) Uani 1 1 d . . . . .
P8 P 0.56277(6) 0.42982(6) 0.23500(4) 0.02883(16) Uani 1 1 d . . . . .
Si1 Si 0.73709(7) 0.33430(7) 0.01721(5) 0.0416(2) Uani 1 1 d . . . . .
C1 C 0.6393(2) 0.3502(2) 0.07760(18) 0.0352(7) Uani 1 1 d . . . . .
H1A H 0.619215 0.398635 0.062037 0.042 Uiso 1 1 calc R U . . .
H1B H 0.577056 0.285841 0.064718 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8302(4) 0.4601(3) 0.0059(3) 0.0754(16) Uani 1 1 d . . . . .
H2A H 0.868265 0.504323 0.055012 0.113 Uiso 1 1 calc R U . . .
H2B H 0.791780 0.489265 -0.017538 0.113 Uiso 1 1 calc R U . . .
H2C H 0.878471 0.451262 -0.025633 0.113 Uiso 1 1 calc R U . . .
C3 C 0.6582(3) 0.2514(3) -0.0784(2) 0.0515(9) Uani 1 1 d . . . . .
H3A H 0.704297 0.242545 -0.112067 0.077 Uiso 1 1 calc R U . . .
H3B H 0.619834 0.282636 -0.099094 0.077 Uiso 1 1 calc R U . . .
H3C H 0.610189 0.186633 -0.073132 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8129(3) 0.2762(4) 0.0581(2) 0.0612(11) Uani 1 1 d . . . . .
H4A H 0.765799 0.210020 0.061661 0.092 Uiso 1 1 calc R U . . .
H4B H 0.850487 0.317891 0.107972 0.092 Uiso 1 1 calc R U . . .
H4C H 0.861512 0.270433 0.025839 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4354(2) 0.0833(2) 0.31698(17) 0.0323(6) Uani 1 1 d . . . . .
C11 C 0.5052(3) 0.0461(2) 0.28167(19) 0.0334(6) Uani 1 1 d . . . . .
C12 C 0.4872(2) 0.0426(2) 0.20245(18) 0.0321(6) Uani 1 1 d . . . . .
H12 H 0.522080 0.021668 0.166575 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4101(2) 0.0747(2) 0.18551(17) 0.0281(6) Uani 1 1 d . . . . .
C14 C 0.3789(2) 0.0993(2) 0.25608(16) 0.0279(6) Uani 1 1 d . . . . .
H14 H 0.328385 0.122851 0.262393 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9200(2) 0.7851(2) 0.21968(17) 0.0304(6) Uani 1 1 d . . . . .
C21 C 0.8673(2) 0.8203(2) 0.27597(17) 0.0297(6) Uani 1 1 d . . . . .
C22 C 0.7610(2) 0.7834(2) 0.23892(17) 0.0296(6) Uani 1 1 d . . . . .
H22 H 0.709476 0.794700 0.262045 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7449(2) 0.7273(2) 0.16219(17) 0.0314(6) Uani 1 1 d . . . . .
C24 C 0.8424(2) 0.7290(2) 0.15141(17) 0.0322(6) Uani 1 1 d . . . . .
H24 H 0.855086 0.697995 0.106047 0.039 Uiso 1 1 calc R U . . .
C100 C 0.4078(3) 0.0971(3) 0.39742(18) 0.0395(7) Uani 1 1 d . . . . .
C101 C 0.3269(3) 0.1398(3) 0.4014(2) 0.0511(9) Uani 1 1 d . . . . .
H10A H 0.311978 0.150002 0.452136 0.077 Uiso 1 1 calc R U . . .
H10B H 0.263669 0.092790 0.366287 0.077 Uiso 1 1 calc R U . . .
H10C H 0.354465 0.203289 0.388132 0.077 Uiso 1 1 calc R U . . .
C102 C 0.3569(4) -0.0068(3) 0.4138(2) 0.0624(12) Uani 1 1 d . . . . .
H10D H 0.408171 -0.031942 0.418790 0.094 Uiso 1 1 calc R U . . .
H10E H 0.300775 -0.053077 0.372651 0.094 Uiso 1 1 calc R U . . .
H10F H 0.329675 -0.000733 0.460339 0.094 Uiso 1 1 calc R U . . .
C103 C 0.4997(3) 0.1732(4) 0.4604(2) 0.0566(10) Uani 1 1 d . . . . .
H10G H 0.524024 0.239354 0.451733 0.085 Uiso 1 1 calc R U . . .
H10H H 0.555553 0.153324 0.460089 0.085 Uiso 1 1 calc R U . . .
H10I H 0.477352 0.174644 0.508867 0.085 Uiso 1 1 calc R U . . .
C110 C 0.5794(3) 0.0044(3) 0.3090(2) 0.0463(8) Uani 1 1 d . . . . .
C111 C 0.6332(5) 0.0506(4) 0.3900(3) 0.0749(14) Uani 1 1 d . . . . .
H11A H 0.671829 0.015225 0.403085 0.112 Uiso 1 1 calc R U . . .
H11B H 0.582110 0.045685 0.422437 0.112 Uiso 1 1 calc R U . . .
H11C H 0.680448 0.120562 0.396614 0.112 Uiso 1 1 calc R U . . .
C112 C 0.5121(4) -0.1122(3) 0.2955(3) 0.0701(13) Uani 1 1 d . . . . .
H11D H 0.480758 -0.142037 0.242619 0.105 Uiso 1 1 calc R U . . .
H11E H 0.458064 -0.124068 0.325954 0.105 Uiso 1 1 calc R U . . .
H11F H 0.556048 -0.142058 0.309520 0.105 Uiso 1 1 calc R U . . .
C113 C 0.6637(4) 0.0171(4) 0.2599(3) 0.0618(11) Uani 1 1 d . . . . .
H11G H 0.711544 -0.005512 0.279608 0.093 Uiso 1 1 calc R U . . .
H11H H 0.700954 0.087262 0.260730 0.093 Uiso 1 1 calc R U . . .
H11I H 0.631627 -0.022368 0.208533 0.093 Uiso 1 1 calc R U . . .
C130 C 0.3625(2) 0.0728(2) 0.10795(17) 0.0319(6) Uani 1 1 d . . . . .
C131 C 0.2555(3) -0.0205(3) 0.0820(2) 0.0449(8) Uani 1 1 d . . . . .
H13A H 0.263707 -0.080186 0.083794 0.067 Uiso 1 1 calc R U . . .
H13B H 0.227422 -0.026472 0.030815 0.067 Uiso 1 1 calc R U . . .
H13C H 0.208405 -0.013017 0.115217 0.067 Uiso 1 1 calc R U . . .
C132 C 0.3468(3) 0.1676(3) 0.11122(18) 0.0387(7) Uani 1 1 d . . . . .
H13D H 0.304780 0.174121 0.148943 0.058 Uiso 1 1 calc R U . . .
H13E H 0.312156 0.162457 0.062357 0.058 Uiso 1 1 calc R U . . .
H13F H 0.413691 0.226052 0.124428 0.058 Uiso 1 1 calc R U . . .
C133 C 0.4318(3) 0.0634(3) 0.04946(19) 0.0408(7) Uani 1 1 d . . . . .
H13G H 0.501663 0.116635 0.067562 0.061 Uiso 1 1 calc R U . . .
H13H H 0.404175 0.068848 0.001916 0.061 Uiso 1 1 calc R U . . .
H13I H 0.433164 -0.001070 0.042172 0.061 Uiso 1 1 calc R U . . .
C200 C 1.0346(2) 0.8042(2) 0.2198(2) 0.0385(7) Uani 1 1 d . . . . .
C201 C 1.0483(3) 0.7587(3) 0.1398(2) 0.0523(10) Uani 1 1 d . . . . .
H20A H 1.120607 0.773695 0.140083 0.078 Uiso 1 1 calc R U . . .
H20B H 1.026303 0.787528 0.103744 0.078 Uiso 1 1 calc R U . . .
H20C H 1.006439 0.686647 0.125803 0.078 Uiso 1 1 calc R U . . .
C202 C 1.0743(3) 0.7569(3) 0.2739(2) 0.0466(8) Uani 1 1 d . . . . .
H20D H 1.032995 0.684754 0.259128 0.070 Uiso 1 1 calc R U . . .
H20E H 1.068453 0.783753 0.325034 0.070 Uiso 1 1 calc R U . . .
H20F H 1.146258 0.772711 0.271333 0.070 Uiso 1 1 calc R U . . .
C203 C 1.1050(3) 0.9192(3) 0.2392(2) 0.0470(9) Uani 1 1 d . . . . .
H20G H 1.103372 0.949865 0.290568 0.070 Uiso 1 1 calc R U . . .
H20H H 1.079836 0.948045 0.204836 0.070 Uiso 1 1 calc R U . . .
H20I H 1.175523 0.931253 0.234357 0.070 Uiso 1 1 calc R U . . .
C210 C 0.9036(3) 0.8917(2) 0.35709(18) 0.0348(7) Uani 1 1 d . . . . .
C211 C 0.9897(3) 0.8837(3) 0.40641(19) 0.0423(8) Uani 1 1 d . . . . .
H21A H 1.001962 0.924398 0.457436 0.063 Uiso 1 1 calc R U . . .
H21B H 1.052986 0.907273 0.385688 0.063 Uiso 1 1 calc R U . . .
H21C H 0.968081 0.814285 0.407006 0.063 Uiso 1 1 calc R U . . .
C212 C 0.9412(3) 1.0012(2) 0.3509(2) 0.0432(8) Uani 1 1 d . . . . .
H21D H 0.959881 1.046213 0.401037 0.065 Uiso 1 1 calc R U . . .
H21E H 0.886079 1.006607 0.321740 0.065 Uiso 1 1 calc R U . . .
H21F H 1.001189 1.019060 0.326196 0.065 Uiso 1 1 calc R U . . .
C213 C 0.8112(3) 0.8685(3) 0.40093(19) 0.0425(8) Uani 1 1 d . . . . .
H21G H 0.779829 0.797852 0.399698 0.064 Uiso 1 1 calc R U . . .
H21H H 0.759988 0.884593 0.377527 0.064 Uiso 1 1 calc R U . . .
H21I H 0.836270 0.908471 0.452851 0.064 Uiso 1 1 calc R U . . .
C230 C 0.6475(3) 0.6888(2) 0.10231(19) 0.0383(7) Uani 1 1 d . . . . .
C231 C 0.6566(4) 0.6264(4) 0.0282(2) 0.0646(12) Uani 1 1 d . . . . .
H23A H 0.592857 0.599875 -0.007767 0.097 Uiso 1 1 calc R U . . .
H23B H 0.668698 0.571401 0.037973 0.097 Uiso 1 1 calc R U . . .
H23C H 0.714010 0.668588 0.007775 0.097 Uiso 1 1 calc R U . . .
C232 C 0.5485(3) 0.6260(3) 0.1303(3) 0.0556(11) Uani 1 1 d . . . . .
H23D H 0.545486 0.664287 0.178578 0.083 Uiso 1 1 calc R U . . .
H23E H 0.549981 0.564567 0.136017 0.083 Uiso 1 1 calc R U . . .
H23F H 0.487950 0.609825 0.093996 0.083 Uiso 1 1 calc R U . . .
C233 C 0.6367(3) 0.7806(3) 0.0870(2) 0.0513(9) Uani 1 1 d . . . . .
H23G H 0.576600 0.757969 0.048163 0.077 Uiso 1 1 calc R U . . .
H23H H 0.698412 0.822391 0.070173 0.077 Uiso 1 1 calc R U . . .
H23I H 0.628208 0.819136 0.132892 0.077 Uiso 1 1 calc R U . . .
O1 O 0.6486(3) 0.4426(3) 0.6485(3) 0.0885(13) Uani 1 1 d . . . . .
O2 O 0.7517(3) 0.5749(3) 0.57380(16) 0.0693(9) Uani 1 1 d . . . . .
O3 O 0.8182(3) 0.6812(3) 0.74057(16) 0.0609(8) Uani 1 1 d . . . . .
O4 O 0.8318(4) 0.5258(3) 0.77855(19) 0.0837(12) Uani 1 1 d . . . . .
O5 O 0.8436(2) 0.4189(2) 0.61648(16) 0.0535(7) Uani 1 1 d . . . . .
O6 O 0.9673(2) 0.6182(3) 0.6539(2) 0.0681(9) Uani 1 1 d . . . . .
C30 C 0.5933(5) 0.3977(5) 0.7050(6) 0.126(3) Uani 1 1 d . . . . .
H30A H 0.574247 0.444864 0.736531 0.189 Uiso 1 1 calc R U . . .
H30B H 0.637859 0.381314 0.736046 0.189 Uiso 1 1 calc R U . . .
H30C H 0.531287 0.337039 0.679853 0.189 Uiso 1 1 calc R U . . .
C31 C 0.5882(4) 0.4668(5) 0.6009(4) 0.093(2) Uani 1 1 d . . . . .
H31A H 0.574308 0.520705 0.629594 0.112 Uiso 1 1 calc R U . . .
H31B H 0.521686 0.408149 0.578912 0.112 Uiso 1 1 calc R U . . .
C32 C 0.6455(5) 0.4997(5) 0.5404(3) 0.096(2) Uani 1 1 d . . . . .
H32A H 0.646771 0.441986 0.505561 0.116 Uiso 1 1 calc R U . . .
H32B H 0.610669 0.528368 0.511786 0.116 Uiso 1 1 calc R U . . .
C33 C 0.8082(7) 0.6157(7) 0.5204(4) 0.124(3) Uani 1 1 d . . . . .
H33A H 0.816283 0.563534 0.484942 0.186 Uiso 1 1 calc R U . . .
H33B H 0.875918 0.668275 0.545767 0.186 Uiso 1 1 calc R U . . .
H33C H 0.771383 0.643471 0.493573 0.186 Uiso 1 1 calc R U . . .
C34 C 0.7787(4) 0.7441(4) 0.7169(3) 0.0633(11) Uani 1 1 d . . . . .
H34A H 0.704444 0.715681 0.715854 0.095 Uiso 1 1 calc R U . . .
H34B H 0.792761 0.749335 0.666883 0.095 Uiso 1 1 calc R U . . .
H34C H 0.811862 0.810286 0.751912 0.095 Uiso 1 1 calc R U . . .
C35 C 0.7984(6) 0.6693(5) 0.8134(3) 0.089(2) Uani 1 1 d . . . . .
H35A H 0.724488 0.627393 0.811293 0.107 Uiso 1 1 calc R U . . .
H35B H 0.818828 0.734629 0.849013 0.107 Uiso 1 1 calc R U . . .
C36 C 0.8632(7) 0.6187(6) 0.8375(3) 0.115(3) Uani 1 1 d . . . . .
H36A H 0.937300 0.662299 0.842317 0.138 Uiso 1 1 calc R U . . .
H36B H 0.849908 0.604168 0.886188 0.138 Uiso 1 1 calc R U . . .
C37 C 0.8764(8) 0.4629(6) 0.7981(4) 0.126(3) Uani 1 1 d . . . . .
H37A H 0.951325 0.499961 0.808692 0.189 Uiso 1 1 calc R U . . .
H37B H 0.855744 0.403958 0.756339 0.189 Uiso 1 1 calc R U . . .
H37C H 0.851990 0.442468 0.842372 0.189 Uiso 1 1 calc R U . . .
C38 C 0.7703(4) 0.3204(4) 0.5717(3) 0.0677(12) Uani 1 1 d . . . . .
H38A H 0.756949 0.322236 0.519822 0.102 Uiso 1 1 calc R U . . .
H38B H 0.706003 0.299827 0.591377 0.102 Uiso 1 1 calc R U . . .
H38C H 0.798591 0.273076 0.573849 0.102 Uiso 1 1 calc R U . . .
C39 C 0.9375(3) 0.4537(4) 0.5872(3) 0.0676(13) Uani 1 1 d . . . . .
H39A H 0.924426 0.463174 0.537122 0.081 Uiso 1 1 calc R U . . .
H39B H 0.965367 0.404338 0.582454 0.081 Uiso 1 1 calc R U . . .
C40 C 1.0135(3) 0.5511(4) 0.6402(3) 0.0714(13) Uani 1 1 d . . . . .
H40A H 1.034195 0.539613 0.687790 0.086 Uiso 1 1 calc R U . . .
H40B H 1.075624 0.580586 0.618161 0.086 Uiso 1 1 calc R U . . .
C41 C 1.0413(4) 0.7191(4) 0.6915(5) 0.106(2) Uani 1 1 d . . . . .
H41A H 1.066633 0.722277 0.742625 0.159 Uiso 1 1 calc R U . . .
H41B H 1.008476 0.763441 0.692688 0.159 Uiso 1 1 calc R U . . .
H41C H 1.098916 0.739685 0.664503 0.159 Uiso 1 1 calc R U . . .
Li1 Li 0.8094(5) 0.5441(5) 0.6666(3) 0.0422(13) Uani 1 1 d . . . . .
C42 C 1.0911(7) 0.9547(7) 0.8532(4) 0.123(3) Uani 1 1 d . . . . .
H42A H 1.023820 0.910226 0.821968 0.185 Uiso 1 1 calc R U . . .
H42B H 1.122572 0.915237 0.869630 0.185 Uiso 1 1 calc R U . . .
H42C H 1.135245 0.996220 0.824304 0.185 Uiso 1 1 calc R U . . .
C43 C 1.0778(6) 1.0211(7) 0.9216(4) 0.118(3) Uani 1 1 d . . . . .
H43A H 1.145018 1.060615 0.955361 0.141 Uiso 1 1 calc R U . . .
H43B H 1.056456 1.068092 0.904952 0.141 Uiso 1 1 calc R U . . .
C44 C 1.0037(5) 0.9674(5) 0.9632(4) 0.0925(19) Uani 1 1 d . . . . .
H44A H 1.021407 0.915970 0.975530 0.111 Uiso 1 1 calc R U . . .
H44B H 0.935283 0.932894 0.930692 0.111 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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -8 2 0.0351
1 -2 12 0.0181
-3 -7 2 0.0279
2 8 -2 0.0164
-1 2 -12 0.0181
9 -6 -2 0.0620
-9 6 2 0.0620
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 Co1 P2 57.22(3) . . ?
P1 Co1 P3 90.50(3) . . ?
P3 Co1 P2 57.00(3) . . ?
C10 Co1 P1 107.71(9) . . ?
C10 Co1 P2 117.91(9) . . ?
C10 Co1 P3 154.21(10) . . ?
C10 Co1 C11 40.59(13) . . ?
C11 Co1 P1 143.92(10) . . ?
C11 Co1 P2 115.14(9) . . ?
C11 Co1 P3 115.37(10) . . ?
C12 Co1 P1 163.59(9) . . ?
C12 Co1 P2 139.17(9) . . ?
C12 Co1 P3 99.55(9) . . ?
C12 Co1 C10 67.54(12) . . ?
C12 Co1 C11 40.25(12) . . ?
C12 Co1 C13 39.87(12) . . ?
C13 Co1 P1 123.83(9) . . ?
C13 Co1 P2 172.85(8) . . ?
C13 Co1 P3 116.07(9) . . ?
C13 Co1 C10 69.02(11) . . ?
C13 Co1 C11 68.56(12) . . ?
C14 Co1 P1 99.67(9) . . ?
C14 Co1 P2 146.36(9) . . ?
C14 Co1 P3 155.23(9) . . ?
C14 Co1 C10 40.78(11) . . ?
C14 Co1 C11 67.59(12) . . ?
C14 Co1 C12 66.16(12) . . ?
C14 Co1 C13 40.14(11) . . ?
P5 Co2 P6 56.78(3) . . ?
P5 Co2 P7 90.22(3) . . ?
P7 Co2 P6 57.00(3) . . ?
C20 Co2 P5 107.47(9) . . ?
C20 Co2 P6 117.59(9) . . ?
C20 Co2 P7 154.38(9) . . ?
C20 Co2 C21 40.62(12) . . ?
C21 Co2 P5 141.85(9) . . ?
C21 Co2 P6 112.43(8) . . ?
C21 Co2 P7 115.09(9) . . ?
C22 Co2 P5 167.36(9) . . ?
C22 Co2 P6 135.85(9) . . ?
C22 Co2 P7 98.41(9) . . ?
C22 Co2 C20 67.71(12) . . ?
C22 Co2 C21 40.51(12) . . ?
C22 Co2 C23 40.24(12) . . ?
C22 Co2 C24 66.42(12) . . ?
C23 Co2 P5 127.38(9) . . ?
C23 Co2 P6 172.20(9) . . ?
C23 Co2 P7 115.29(9) . . ?
C23 Co2 C20 68.64(12) . . ?
C23 Co2 C21 68.75(11) . . ?
C24 Co2 P5 102.09(9) . . ?
C24 Co2 P6 147.99(10) . . ?
C24 Co2 P7 154.17(10) . . ?
C24 Co2 C20 40.61(12) . . ?
C24 Co2 C21 67.68(12) . . ?
C24 Co2 C23 39.81(13) . . ?
P2 P1 Co1 62.22(3) . . ?
P2 P1 P8 107.62(4) . . ?
P8 P1 Co1 109.23(4) . . ?
P1 P2 Co1 60.57(3) . . ?
P3 P2 Co1 60.70(3) . . ?
P3 P2 P1 94.97(4) . . ?
P2 P3 Co1 62.30(3) . . ?
P2 P3 P4 98.59(4) . . ?
P4 P3 Co1 108.07(4) . . ?
P5 P4 P3 113.31(4) . . ?
P8 P4 P3 107.85(4) . . ?
P8 P4 P5 108.26(4) . . ?
C1 P4 P3 108.80(11) . . ?
C1 P4 P5 107.34(10) . . ?
C1 P4 P8 111.33(11) . . ?
P4 P5 Co2 107.75(4) . . ?
P6 P5 Co2 62.40(3) . . ?
P6 P5 P4 99.32(4) . . ?
P5 P6 Co2 60.82(3) . . ?
P5 P6 P7 95.16(4) . . ?
P7 P6 Co2 60.75(3) . . ?
P6 P7 Co2 62.25(3) . . ?
P6 P7 P8 107.32(4) . . ?
P8 P7 Co2 109.72(4) . . ?
P4 P8 P1 97.99(4) . . ?
P4 P8 P7 97.84(4) . . ?
P7 P8 P1 101.41(4) . . ?
C2 Si1 C1 109.93(19) . . ?
C2 Si1 C3 108.9(2) . . ?
C3 Si1 C1 105.86(16) . . ?
C4 Si1 C1 112.74(17) . . ?
C4 Si1 C2 109.0(3) . . ?
C4 Si1 C3 110.3(2) . . ?
P4 C1 Si1 119.20(18) . . ?
P4 C1 H1A 107.5 . . ?
P4 C1 H1B 107.5 . . ?
Si1 C1 H1A 107.5 . . ?
Si1 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C10 Co1 70.12(16) . . ?
C11 C10 C100 133.7(3) . . ?
C14 C10 Co1 67.86(15) . . ?
C14 C10 C11 105.6(3) . . ?
C14 C10 C100 120.4(3) . . ?
C100 C10 Co1 130.3(2) . . ?
C10 C11 Co1 69.29(16) . . ?
C10 C11 C110 134.7(3) . . ?
C12 C11 Co1 68.18(16) . . ?
C12 C11 C10 106.1(3) . . ?
C12 C11 C110 119.0(3) . . ?
C110 C11 Co1 131.1(2) . . ?
Co1 C12 H12 125.1 . . ?
C11 C12 Co1 71.58(18) . . ?
C11 C12 H12 124.1 . . ?
C13 C12 Co1 70.82(17) . . ?
C13 C12 C11 111.9(3) . . ?
C13 C12 H12 124.1 . . ?
C12 C13 Co1 69.31(17) . . ?
C12 C13 C14 104.9(3) . . ?
C12 C13 C130 127.8(3) . . ?
C14 C13 Co1 68.69(16) . . ?
C14 C13 C130 127.1(3) . . ?
C130 C13 Co1 130.7(2) . . ?
Co1 C14 H14 124.8 . . ?
C10 C14 Co1 71.36(16) . . ?
C10 C14 H14 124.2 . . ?
C13 C14 Co1 71.18(16) . . ?
C13 C14 C10 111.6(3) . . ?
C13 C14 H14 124.2 . . ?
C21 C20 Co2 69.71(16) . . ?
C21 C20 C200 133.0(3) . . ?
C24 C20 Co2 68.37(15) . . ?
C24 C20 C21 106.1(3) . . ?
C24 C20 C200 120.7(3) . . ?
C200 C20 Co2 130.3(2) . . ?
C20 C21 Co2 69.66(16) . . ?
C20 C21 C210 134.4(3) . . ?
C22 C21 Co2 68.24(16) . . ?
C22 C21 C20 106.2(3) . . ?
C22 C21 C210 119.1(3) . . ?
C210 C21 Co2 131.1(2) . . ?
Co2 C22 H22 125.0 . . ?
C21 C22 Co2 71.25(17) . . ?
C21 C22 H22 124.5 . . ?
C23 C22 Co2 70.88(17) . . ?
C23 C22 C21 111.1(3) . . ?
C23 C22 H22 124.5 . . ?
C22 C23 Co2 68.88(17) . . ?
C22 C23 C230 126.1(3) . . ?
C24 C23 Co2 69.24(17) . . ?
C24 C23 C22 105.4(3) . . ?
C24 C23 C230 127.8(3) . . ?
C230 C23 Co2 133.1(2) . . ?
Co2 C24 H24 125.3 . . ?
C20 C24 Co2 71.03(16) . . ?
C20 C24 H24 124.3 . . ?
C23 C24 Co2 70.96(17) . . ?
C23 C24 C20 111.3(3) . . ?
C23 C24 H24 124.3 . . ?
C101 C100 C10 110.3(3) . . ?
C102 C100 C10 108.7(3) . . ?
C102 C100 C101 107.0(3) . . ?
C103 C100 C10 114.5(3) . . ?
C103 C100 C101 104.4(3) . . ?
C103 C100 C102 111.7(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C11 C110 C112 106.5(3) . . ?
C111 C110 C11 115.7(3) . . ?
C111 C110 C112 109.9(4) . . ?
C111 C110 C113 107.4(4) . . ?
C113 C110 C11 110.6(3) . . ?
C113 C110 C112 106.4(4) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C13 C130 C131 108.5(2) . . ?
C13 C130 C132 111.1(3) . . ?
C13 C130 C133 110.5(3) . . ?
C132 C130 C131 108.8(3) . . ?
C132 C130 C133 109.8(3) . . ?
C133 C130 C131 108.0(3) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C130 C133 H13G 109.5 . . ?
C130 C133 H13H 109.5 . . ?
C130 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C20 C200 C201 110.2(3) . . ?
C20 C200 C203 109.2(3) . . ?
C201 C200 C203 106.7(3) . . ?
C202 C200 C20 114.2(3) . . ?
C202 C200 C201 106.1(3) . . ?
C202 C200 C203 110.0(3) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C200 C202 H20D 109.5 . . ?
C200 C202 H20E 109.5 . . ?
C200 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C200 C203 H20G 109.5 . . ?
C200 C203 H20H 109.5 . . ?
C200 C203 H20I 109.5 . . ?
H20G C203 H20H 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
C21 C210 C213 110.4(3) . . ?
C211 C210 C21 114.7(3) . . ?
C211 C210 C212 109.6(3) . . ?
C211 C210 C213 105.9(3) . . ?
C212 C210 C21 108.5(3) . . ?
C212 C210 C213 107.5(3) . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C212 H21D 109.5 . . ?
C210 C212 H21E 109.5 . . ?
C210 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C210 C213 H21G 109.5 . . ?
C210 C213 H21H 109.5 . . ?
C210 C213 H21I 109.5 . . ?
H21G C213 H21H 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C23 C230 C231 110.9(3) . . ?
C23 C230 C232 111.5(3) . . ?
C23 C230 C233 108.2(3) . . ?
C231 C230 C232 109.9(3) . . ?
C231 C230 C233 108.8(3) . . ?
C232 C230 C233 107.5(3) . . ?
C230 C231 H23A 109.5 . . ?
C230 C231 H23B 109.5 . . ?
C230 C231 H23C 109.5 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C230 C232 H23D 109.5 . . ?
C230 C232 H23E 109.5 . . ?
C230 C232 H23F 109.5 . . ?
H23D C232 H23E 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C230 C233 H23G 109.5 . . ?
C230 C233 H23H 109.5 . . ?
C230 C233 H23I 109.5 . . ?
H23G C233 H23H 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C30 O1 Li1 125.6(5) . . ?
C31 O1 C30 112.5(5) . . ?
C31 O1 Li1 112.0(4) . . ?
C32 O2 Li1 111.8(4) . . ?
C33 O2 C32 112.7(5) . . ?
C33 O2 Li1 126.1(4) . . ?
C34 O3 C35 112.1(4) . . ?
C34 O3 Li1 124.2(3) . . ?
C35 O3 Li1 111.8(3) . . ?
C36 O4 Li1 112.8(4) . . ?
C37 O4 C36 112.8(5) . . ?
C37 O4 Li1 124.2(4) . . ?
C38 O5 Li1 126.9(3) . . ?
C39 O5 C38 111.1(3) . . ?
C39 O5 Li1 111.0(3) . . ?
C40 O6 C41 112.6(4) . . ?
C40 O6 Li1 112.1(3) . . ?
C41 O6 Li1 127.4(4) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 110.0 . . ?
O1 C31 H31B 110.0 . . ?
O1 C31 C32 108.4(5) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O2 C32 C31 109.5(4) . . ?
O2 C32 H32A 109.8 . . ?
O2 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 H35A 110.5 . . ?
O3 C35 H35B 110.5 . . ?
O3 C35 C36 105.9(5) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
O4 C36 C35 106.2(5) . . ?
O4 C36 H36A 110.5 . . ?
O4 C36 H36B 110.5 . . ?
C35 C36 H36A 110.5 . . ?
C35 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 H38A 109.5 . . ?
O5 C38 H38B 109.5 . . ?
O5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 H39A 110.0 . . ?
O5 C39 H39B 110.0 . . ?
O5 C39 C40 108.3(4) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
O6 C40 C39 109.6(4) . . ?
O6 C40 H40A 109.8 . . ?
O6 C40 H40B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 Li1 O3 103.1(3) . . ?
O1 Li1 O4 91.0(3) . . ?
O1 Li1 O5 89.9(3) . . ?
O2 Li1 O1 78.6(3) . . ?
O2 Li1 O3 90.7(3) . . ?
O2 Li1 O4 160.9(3) . . ?
O2 Li1 O5 103.5(3) . . ?
O2 Li1 O6 94.3(3) . . ?
O3 Li1 O5 162.5(3) . . ?
O4 Li1 O3 76.0(2) . . ?
O4 Li1 O5 92.3(3) . . ?
O6 Li1 O1 163.4(4) . . ?
O6 Li1 O3 91.9(3) . . ?
O6 Li1 O4 99.7(3) . . ?
O6 Li1 O5 77.1(2) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 C42 114.1(7) . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 C44 114.9(8) . 2_777 ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
C44 C44 H44A 108.5 2_777 . ?
C44 C44 H44B 108.5 2_777 . ?
H44A C44 H44B 107.5 . . ?
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
Co1 P1 2.2419(9) . ?
Co1 P2 2.2774(9) . ?
Co1 P3 2.2433(8) . ?
Co1 C10 2.096(3) . ?
Co1 C11 2.107(3) . ?
Co1 C12 2.062(3) . ?
Co1 C13 2.082(3) . ?
Co1 C14 2.049(3) . ?
Co2 P5 2.2433(9) . ?
Co2 P6 2.2768(9) . ?
Co2 P7 2.2445(8) . ?
Co2 C20 2.094(3) . ?
Co2 C21 2.094(3) . ?
Co2 C22 2.054(3) . ?
Co2 C23 2.080(3) . ?
Co2 C24 2.058(3) . ?
P1 P2 2.1643(11) . ?
P1 P8 2.2176(10) . ?
P2 P3 2.1574(11) . ?
P3 P4 2.1948(10) . ?
P4 P5 2.1829(10) . ?
P4 P8 2.1738(10) . ?
P4 C1 1.828(3) . ?
P5 P6 2.1494(11) . ?
P6 P7 2.1575(11) . ?
P7 P8 2.2174(10) . ?
Si1 C1 1.898(3) . ?
Si1 C2 1.870(4) . ?
Si1 C3 1.873(4) . ?
Si1 C4 1.853(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C10 C11 1.458(5) . ?
C10 C14 1.445(4) . ?
C10 C100 1.540(4) . ?
C11 C12 1.435(4) . ?
C11 C110 1.539(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.413(4) . ?
C13 C14 1.418(4) . ?
C13 C130 1.515(4) . ?
C14 H14 0.9300 . ?
C20 C21 1.454(4) . ?
C20 C24 1.441(4) . ?
C20 C200 1.537(4) . ?
C21 C22 1.437(4) . ?
C21 C210 1.541(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.422(4) . ?
C23 C24 1.409(5) . ?
C23 C230 1.520(4) . ?
C24 H24 0.9300 . ?
C100 C101 1.536(6) . ?
C100 C102 1.531(5) . ?
C100 C103 1.529(5) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C110 C111 1.490(6) . ?
C110 C112 1.563(6) . ?
C110 C113 1.522(6) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C130 C131 1.537(4) . ?
C130 C132 1.522(5) . ?
C130 C133 1.529(4) . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C133 H13G 0.9600 . ?
C133 H13H 0.9600 . ?
C133 H13I 0.9600 . ?
C200 C201 1.538(5) . ?
C200 C202 1.533(5) . ?
C200 C203 1.540(5) . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C203 H20G 0.9600 . ?
C203 H20H 0.9600 . ?
C203 H20I 0.9600 . ?
C210 C211 1.532(5) . ?
C210 C212 1.537(5) . ?
C210 C213 1.543(5) . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C213 H21G 0.9600 . ?
C213 H21H 0.9600 . ?
C213 H21I 0.9600 . ?
C230 C231 1.523(5) . ?
C230 C232 1.530(5) . ?
C230 C233 1.531(5) . ?
C231 H23A 0.9600 . ?
C231 H23B 0.9600 . ?
C231 H23C 0.9600 . ?
C232 H23D 0.9600 . ?
C232 H23E 0.9600 . ?
C232 H23F 0.9600 . ?
C233 H23G 0.9600 . ?
C233 H23H 0.9600 . ?
C233 H23I 0.9600 . ?
O1 C30 1.449(8) . ?
O1 C31 1.386(8) . ?
O1 Li1 2.114(7) . ?
O2 C32 1.450(7) . ?
O2 C33 1.386(7) . ?
O2 Li1 2.051(7) . ?
O3 C34 1.408(5) . ?
O3 C35 1.409(6) . ?
O3 Li1 2.165(7) . ?
O4 C36 1.447(7) . ?
O4 C37 1.426(6) . ?
O4 Li1 2.135(7) . ?
O5 C38 1.428(5) . ?
O5 C39 1.410(5) . ?
O5 Li1 2.173(7) . ?
O6 C40 1.408(6) . ?
O6 C41 1.420(7) . ?
O6 Li1 2.112(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.467(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.516(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.482(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C43 1.504(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.414(9) . ?
C44 C44 1.527(13) 2_777 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
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
Co1 C10 C11 C12 -58.5(2) . . . . ?
Co1 C10 C11 C110 128.0(4) . . . . ?
Co1 C10 C14 C13 60.0(2) . . . . ?
Co1 C10 C100 C101 79.2(4) . . . . ?
Co1 C10 C100 C102 -163.8(3) . . . . ?
Co1 C10 C100 C103 -38.2(5) . . . . ?
Co1 C11 C12 C13 -59.5(2) . . . . ?
Co1 C11 C110 C111 67.1(5) . . . . ?
Co1 C11 C110 C112 -170.4(3) . . . . ?
Co1 C11 C110 C113 -55.2(5) . . . . ?
Co1 C12 C13 C14 -59.85(18) . . . . ?
Co1 C12 C13 C130 126.0(3) . . . . ?
Co1 C13 C14 C10 -60.2(2) . . . . ?
Co1 C13 C130 C131 -165.8(2) . . . . ?
Co1 C13 C130 C132 -46.2(4) . . . . ?
Co1 C13 C130 C133 75.9(4) . . . . ?
Co2 C20 C21 C22 -58.73(19) . . . . ?
Co2 C20 C21 C210 128.1(3) . . . . ?
Co2 C20 C24 C23 59.7(2) . . . . ?
Co2 C20 C200 C201 88.2(4) . . . . ?
Co2 C20 C200 C202 -31.1(4) . . . . ?
Co2 C20 C200 C203 -154.9(3) . . . . ?
Co2 C21 C22 C23 -59.9(2) . . . . ?
Co2 C21 C210 C211 64.1(4) . . . . ?
Co2 C21 C210 C212 -172.9(2) . . . . ?
Co2 C21 C210 C213 -55.3(4) . . . . ?
Co2 C22 C23 C24 -60.0(2) . . . . ?
Co2 C22 C23 C230 128.6(3) . . . . ?
Co2 C23 C24 C20 -59.7(2) . . . . ?
Co2 C23 C230 C231 -82.4(4) . . . . ?
Co2 C23 C230 C232 40.4(5) . . . . ?
Co2 C23 C230 C233 158.3(3) . . . . ?
P3 P4 C1 Si1 -71.79(19) . . . . ?
P5 P4 C1 Si1 51.2(2) . . . . ?
P8 P4 C1 Si1 169.49(14) . . . . ?
C2 Si1 C1 P4 -81.7(3) . . . . ?
C3 Si1 C1 P4 160.8(2) . . . . ?
C4 Si1 C1 P4 40.1(3) . . . . ?
C10 C11 C12 Co1 59.2(2) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C10 C11 C110 C111 -34.6(6) . . . . ?
C10 C11 C110 C112 87.9(5) . . . . ?
C10 C11 C110 C113 -156.9(4) . . . . ?
C11 C10 C14 Co1 -60.34(19) . . . . ?
C11 C10 C14 C13 -0.3(3) . . . . ?
C11 C10 C100 C101 -179.6(3) . . . . ?
C11 C10 C100 C102 -62.6(5) . . . . ?
C11 C10 C100 C103 63.1(5) . . . . ?
C11 C12 C13 Co1 60.0(2) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 C12 C13 C130 -174.0(3) . . . . ?
C12 C11 C110 C111 152.5(4) . . . . ?
C12 C11 C110 C112 -85.0(4) . . . . ?
C12 C11 C110 C113 30.2(4) . . . . ?
C12 C13 C14 Co1 60.26(19) . . . . ?
C12 C13 C14 C10 0.1(3) . . . . ?
C12 C13 C130 C131 99.8(4) . . . . ?
C12 C13 C130 C132 -140.6(3) . . . . ?
C12 C13 C130 C133 -18.5(4) . . . . ?
C14 C10 C11 Co1 58.86(18) . . . . ?
C14 C10 C11 C12 0.4(3) . . . . ?
C14 C10 C11 C110 -173.2(3) . . . . ?
C14 C10 C100 C101 -6.5(4) . . . . ?
C14 C10 C100 C102 110.5(4) . . . . ?
C14 C10 C100 C103 -123.8(4) . . . . ?
C14 C13 C130 C131 -73.0(4) . . . . ?
C14 C13 C130 C132 46.5(4) . . . . ?
C14 C13 C130 C133 168.7(3) . . . . ?
C20 C21 C22 Co2 59.65(19) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C20 C21 C210 C211 -37.9(5) . . . . ?
C20 C21 C210 C212 85.1(4) . . . . ?
C20 C21 C210 C213 -157.3(3) . . . . ?
C21 C20 C24 Co2 -59.85(19) . . . . ?
C21 C20 C24 C23 -0.2(3) . . . . ?
C21 C20 C200 C201 -172.1(3) . . . . ?
C21 C20 C200 C202 68.7(4) . . . . ?
C21 C20 C200 C203 -55.1(5) . . . . ?
C21 C22 C23 Co2 60.1(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C21 C22 C23 C230 -171.2(3) . . . . ?
C22 C21 C210 C211 149.7(3) . . . . ?
C22 C21 C210 C212 -87.4(3) . . . . ?
C22 C21 C210 C213 30.2(4) . . . . ?
C22 C23 C24 Co2 59.7(2) . . . . ?
C22 C23 C24 C20 0.0(3) . . . . ?
C22 C23 C230 C231 -176.6(3) . . . . ?
C22 C23 C230 C232 -53.7(4) . . . . ?
C22 C23 C230 C233 64.2(4) . . . . ?
C24 C20 C21 Co2 58.98(19) . . . . ?
C24 C20 C21 C22 0.3(3) . . . . ?
C24 C20 C21 C210 -172.9(3) . . . . ?
C24 C20 C200 C201 1.5(4) . . . . ?
C24 C20 C200 C202 -117.8(3) . . . . ?
C24 C20 C200 C203 118.5(3) . . . . ?
C24 C23 C230 C231 14.0(5) . . . . ?
C24 C23 C230 C232 136.8(4) . . . . ?
C24 C23 C230 C233 -105.3(4) . . . . ?
C100 C10 C11 Co1 -127.3(3) . . . . ?
C100 C10 C11 C12 174.2(3) . . . . ?
C100 C10 C11 C110 0.7(6) . . . . ?
C100 C10 C14 Co1 124.8(3) . . . . ?
C100 C10 C14 C13 -175.1(3) . . . . ?
C110 C11 C12 Co1 -126.0(3) . . . . ?
C110 C11 C12 C13 174.4(3) . . . . ?
C130 C13 C14 Co1 -125.6(3) . . . . ?
C130 C13 C14 C10 174.3(3) . . . . ?
C200 C20 C21 Co2 -126.8(4) . . . . ?
C200 C20 C21 C22 174.5(3) . . . . ?
C200 C20 C21 C210 1.4(6) . . . . ?
C200 C20 C24 Co2 125.0(3) . . . . ?
C200 C20 C24 C23 -175.3(3) . . . . ?
C210 C21 C22 Co2 -126.0(3) . . . . ?
C210 C21 C22 C23 174.1(3) . . . . ?
C230 C23 C24 Co2 -129.1(3) . . . . ?
C230 C23 C24 C20 171.2(3) . . . . ?
O1 C31 C32 O2 -49.3(7) . . . . ?
O3 C35 C36 O4 -56.5(8) . . . . ?
O5 C39 C40 O6 -52.5(6) . . . . ?
C30 O1 C31 C32 -173.1(5) . . . . ?
C33 O2 C32 C31 -175.0(5) . . . . ?
C34 O3 C35 C36 -168.9(5) . . . . ?
C37 O4 C36 C35 -172.3(6) . . . . ?
C38 O5 C39 C40 -174.5(4) . . . . ?
C41 O6 C40 C39 -168.1(5) . . . . ?
Li1 O1 C31 C32 39.0(6) . . . . ?
Li1 O2 C32 C31 36.3(6) . . . . ?
Li1 O3 C35 C36 46.5(7) . . . . ?
Li1 O4 C36 C35 40.8(7) . . . . ?
Li1 O5 C39 C40 38.7(5) . . . . ?
Li1 O6 C40 C39 40.5(5) . . . . ?
C42 C43 C44 C44 174.7(7) . . . 2_777 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0001 -7.9997 1.9995 -0.2070 -0.8226 -0.5828
1.0012 -2.0006 11.9988 -0.9994 0.2559 -0.0725
-3.0001 -6.9999 1.9998 -0.1648 -0.7309 -0.6571
2.0001 7.9997 -1.9995 0.2070 0.8226 0.5828
-1.0012 2.0006 -11.9988 0.9994 -0.2559 0.0725
8.9995 -5.9984 -2.0022 -0.1828 -0.5772 0.8117
-8.9995 5.9984 2.0022 0.1828 0.5772 -0.8117
