# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ap_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 1984450'
loop_
_audit_author_name
_audit_author_address
'Dr. Michael Seidl'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-08-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C34 H58 Co2 P8, 2(C18 H36 K N2 O6), 3(C2 H5 O)'
_chemical_formula_sum            'C76 H144 Co2 K2 N4 O15 P8'
_chemical_formula_weight         1797.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H58Co2P8K(C18N2H36O6)2C4H10O2C2H5O
_chemical_oxdiff_usercomment     'green plate'
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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7131(2)
_cell_length_b                   15.2042(2)
_cell_length_c                   25.3794(3)
_cell_angle_alpha                74.8590(10)
_cell_angle_beta                 78.8180(10)
_cell_angle_gamma                65.9260(10)
_cell_volume                     4640.57(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18779
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.5670
_cell_measurement_theta_min      4.1320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.379
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 9 1 0.0738
9 2 0 0.1006
0 -9 -1 0.0730
-8 0 0 0.0909
0 8 -4 0.0814
2 1 -15 0.0639
0 -8 5 0.0616
-2 0 15 0.0476
3 0 16 0.0270
1 6 14 0.0605
-7 0 -9 0.0773
-2 -1 -16 0.0214
0 1 16 0.0213

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.052
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
-0.7456 8.5982 1.4375 -0.0250 -0.0197 0.9995
8.6327 2.1858 0.0674 -0.7896 -0.5429 -0.2861
-0.4412 -9.1319 -1.4850 0.1361 0.0961 -0.9860
-8.1372 -0.1898 0.2437 0.7244 0.4975 0.4772
-0.2778 8.1045 -3.5224 0.0621 -0.3246 0.9438
2.0957 0.5498 -14.7562 0.1830 -0.9830 0.0169
0.0155 -7.7856 5.1092 -0.0809 0.4261 -0.9011
-2.1562 -0.0420 14.8313 -0.1828 0.9822 0.0432
3.0000 0.0000 16.0000 -0.6749 0.7445 -0.2755
1.0000 6.0000 14.0000 -0.4835 0.6451 0.5300
-7.0000 -0.0000 -9.0000 0.8558 -0.1052 0.4813
-2.0000 -1.0000 -16.0000 0.5917 -0.7865 0.1022
0.0000 1.0000 16.0000 -0.4124 0.9045 0.0206

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34504
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.012
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  71.00   0.50   15.00    --   41.66 -57.00  60.00  206
  2  ω    -32.00  71.00   0.50   15.00    --   41.66 -57.00-180.00  206
  3  ω    -37.00  75.00   0.50   15.00    --   41.66 -77.00 -30.00  224
  4  ω     45.00 178.00   0.50   60.00    --  106.15  15.00-180.00  266
  5  ω     31.00  77.00   0.50   60.00    --  106.15 -45.00  60.00   92
  6  ω     28.00  69.00   0.50   60.00    --  106.15 -30.00 -90.00   82
  7  ω     28.00  69.00   0.50   60.00    --  106.15 -30.00-150.00   82
  8  ω     31.00  77.00   0.50   60.00    --  106.15 -45.00 120.00   92
  9  ω     28.00  69.00   0.50   60.00    --  106.15 -30.00-120.00   82
 10  ω     21.00 145.00   0.50   60.00    --  106.15 -91.00 150.62  248
 11  ω     76.00 178.00   0.50   60.00    --  106.15  61.00-150.00  204
 12  ω     28.00  87.00   0.50   60.00    --  106.15-111.00  30.00  118
 13  ω     31.00  77.00   0.50   60.00    --  106.15 -45.00-180.00   92
 14  ω     21.00 145.00   0.50   60.00    --  106.15 -91.00 -45.29  248
 15  ω     21.00 135.00   0.50   60.00    --  106.15 -91.00  56.28  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0896362000
_diffrn_orient_matrix_UB_12      -0.0064429000
_diffrn_orient_matrix_UB_13      -0.0253721000
_diffrn_orient_matrix_UB_21      -0.0590184000
_diffrn_orient_matrix_UB_22      -0.0170432000
_diffrn_orient_matrix_UB_23      0.0575969000
_diffrn_orient_matrix_UB_31      -0.0614208000
_diffrn_orient_matrix_UB_32      0.1118712000
_diffrn_orient_matrix_UB_33      -0.0057030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16566
_reflns_number_total             17809
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         17809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.022
_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)+(0.0403P)²+1.5570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_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:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C71(H71A,H71B),
 C73(H73A,H73B), C74(H74A,H74B)
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:
 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), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.84014(2) 0.11091(2) 0.20515(2) 0.01450(6) Uani 1 1 d . . . . .
Co2 Co 0.52095(2) 0.48116(2) 0.32328(2) 0.01449(6) Uani 1 1 d . . . . .
P1 P 0.65970(3) 0.17697(3) 0.22714(2) 0.01893(8) Uani 1 1 d . . . . .
P2 P 0.76529(3) 0.13107(3) 0.29031(2) 0.01673(8) Uani 1 1 d . . . . .
P3 P 0.76835(3) 0.26714(3) 0.30514(2) 0.01803(8) Uani 1 1 d . . . . .
P4 P 0.60908(3) 0.31815(3) 0.35256(2) 0.01833(8) Uani 1 1 d . . . . .
P5 P 0.49220(3) 0.36268(3) 0.29546(2) 0.02117(9) Uani 1 1 d . . . . .
P6 P 0.56312(3) 0.45634(3) 0.23667(2) 0.02079(9) Uani 1 1 d . . . . .
P7 P 0.73808(3) 0.36798(3) 0.22526(2) 0.02022(9) Uani 1 1 d . . . . .
P8 P 0.73761(3) 0.27048(3) 0.17411(2) 0.01966(9) Uani 1 1 d . . . . .
C10 C 0.89450(13) -0.03106(11) 0.18843(6) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.89748(13) 0.04109(12) 0.13805(6) 0.0174(3) Uani 1 1 d . . . . .
C12 C 0.96669(13) 0.08660(12) 0.14533(6) 0.0172(3) Uani 1 1 d . . . . .
H12 H 0.983679 0.136447 0.118626 0.021 Uiso 1 1 calc R . . . .
C13 C 1.00604(12) 0.04684(11) 0.19781(6) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.96146(13) -0.02577(11) 0.22359(7) 0.0183(3) Uani 1 1 d . . . . .
H14 H 0.974372 -0.065294 0.259240 0.022 Uiso 1 1 calc R . . . .
C20 C 0.38561(13) 0.61048(11) 0.33482(6) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.41691(13) 0.54579(11) 0.38751(6) 0.0165(3) Uani 1 1 d . . . . .
C22 C 0.52629(13) 0.53237(11) 0.38960(6) 0.0171(3) Uani 1 1 d . . . . .
H22 H 0.567066 0.493725 0.419644 0.020 Uiso 1 1 calc R . . . .
C23 C 0.56547(13) 0.58445(11) 0.34087(7) 0.0179(3) Uani 1 1 d . . . . .
C24 C 0.47809(13) 0.63184(11) 0.30772(7) 0.0190(3) Uani 1 1 d . . . . .
H24 H 0.480628 0.672271 0.272338 0.023 Uiso 1 1 calc R . . . .
C100 C 0.84603(15) -0.11070(13) 0.20717(7) 0.0238(4) Uani 1 1 d . . . . .
C101 C 0.73682(16) -0.08334(16) 0.18722(8) 0.0326(4) Uani 1 1 d . . . . .
H10A H 0.685844 -0.022217 0.198234 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.710145 -0.136282 0.203516 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.744640 -0.074034 0.147157 0.049 Uiso 1 1 calc GR . . . .
C102 C 0.82851(17) -0.13518(15) 0.27026(8) 0.0315(4) Uani 1 1 d . . . . .
H10D H 0.898151 -0.166089 0.285313 0.047 Uiso 1 1 calc GR . . . .
H10E H 0.790506 -0.180496 0.281750 0.047 Uiso 1 1 calc GR . . . .
H10F H 0.785713 -0.074517 0.283869 0.047 Uiso 1 1 calc GR . . . .
C103 C 0.92697(18) -0.20566(14) 0.18859(9) 0.0343(4) Uani 1 1 d . . . . .
H10G H 0.938738 -0.193252 0.148448 0.052 Uiso 1 1 calc GR . . . .
H10H H 0.898354 -0.257871 0.201753 0.052 Uiso 1 1 calc GR . . . .
H10I H 0.995186 -0.226137 0.203791 0.052 Uiso 1 1 calc GR . . . .
C110 C 0.84835(13) 0.06932(13) 0.08341(7) 0.0209(3) Uani 1 1 d . . . . .
C111 C 0.72499(14) 0.11778(14) 0.08839(7) 0.0273(4) Uani 1 1 d . . . . .
H11A H 0.695035 0.074854 0.116284 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.699267 0.128062 0.052996 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.702135 0.181272 0.099066 0.041 Uiso 1 1 calc GR . . . .
C112 C 0.88703(15) 0.14568(14) 0.04267(7) 0.0257(4) Uani 1 1 d . . . . .
H11D H 0.861977 0.205721 0.057281 0.039 Uiso 1 1 calc GR . . . .
H11E H 0.858132 0.161120 0.007504 0.039 Uiso 1 1 calc GR . . . .
H11F H 0.965634 0.118913 0.037235 0.039 Uiso 1 1 calc GR . . . .
C113 C 0.88532(15) -0.02102(14) 0.05710(7) 0.0277(4) Uani 1 1 d . . . . .
H11G H 0.963927 -0.049912 0.052394 0.041 Uiso 1 1 calc GR . . . .
H11H H 0.857545 -0.000837 0.021244 0.041 Uiso 1 1 calc GR . . . .
H11I H 0.858016 -0.069819 0.080899 0.041 Uiso 1 1 calc GR . . . .
C130 C 1.08522(13) 0.07054(12) 0.22010(7) 0.0193(3) Uani 1 1 d . . . . .
C131 C 1.06418(16) 0.18037(13) 0.20239(8) 0.0295(4) Uani 1 1 d . . . . .
H13A H 1.069571 0.199003 0.162251 0.044 Uiso 1 1 calc GR . . . .
H13B H 1.117430 0.194153 0.216119 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.992045 0.218336 0.217440 0.044 Uiso 1 1 calc GR . . . .
C132 C 1.19889(14) 0.01190(14) 0.19638(8) 0.0269(4) Uani 1 1 d . . . . .
H13D H 1.213475 -0.058663 0.207897 0.040 Uiso 1 1 calc GR . . . .
H13E H 1.251564 0.026773 0.209899 0.040 Uiso 1 1 calc GR . . . .
H13F H 1.204011 0.030277 0.156237 0.040 Uiso 1 1 calc GR . . . .
C133 C 1.07778(15) 0.04152(14) 0.28282(7) 0.0265(4) Uani 1 1 d . . . . .
H13G H 1.004216 0.075370 0.298017 0.040 Uiso 1 1 calc GR . . . .
H13H H 1.127162 0.060418 0.296386 0.040 Uiso 1 1 calc GR . . . .
H13I H 1.097196 -0.029782 0.294200 0.040 Uiso 1 1 calc GR . . . .
C200 C 0.27927(14) 0.65839(13) 0.30797(7) 0.0230(3) Uani 1 1 d . . . . .
C201 C 0.28834(18) 0.73676(17) 0.25726(9) 0.0408(5) Uani 1 1 d . . . . .
H20A H 0.307875 0.784580 0.267810 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.219267 0.770547 0.241651 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.343690 0.705254 0.229902 0.061 Uiso 1 1 calc GR . . . .
C202 C 0.25104(16) 0.58582(15) 0.28796(9) 0.0344(4) Uani 1 1 d . . . . .
H20D H 0.306183 0.558779 0.259266 0.052 Uiso 1 1 calc GR . . . .
H20E H 0.181249 0.619995 0.273090 0.052 Uiso 1 1 calc GR . . . .
H20F H 0.247620 0.532214 0.318719 0.052 Uiso 1 1 calc GR . . . .
C203 C 0.18530(14) 0.71322(13) 0.34644(8) 0.0276(4) Uani 1 1 d . . . . .
H20G H 0.169857 0.665548 0.377743 0.041 Uiso 1 1 calc GR . . . .
H20H H 0.121591 0.750506 0.326422 0.041 Uiso 1 1 calc GR . . . .
H20I H 0.204621 0.758498 0.359649 0.041 Uiso 1 1 calc GR . . . .
C210 C 0.35577(13) 0.50157(12) 0.43713(7) 0.0184(3) Uani 1 1 d . . . . .
C211 C 0.43495(14) 0.41402(12) 0.47353(7) 0.0221(3) Uani 1 1 d . . . . .
H21A H 0.480597 0.364626 0.451750 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.394805 0.384709 0.504199 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.479846 0.437015 0.487790 0.033 Uiso 1 1 calc GR . . . .
C212 C 0.28018(15) 0.46250(13) 0.42221(8) 0.0260(4) Uani 1 1 d . . . . .
H21D H 0.222838 0.517270 0.402604 0.039 Uiso 1 1 calc GR . . . .
H21E H 0.248734 0.430505 0.455774 0.039 Uiso 1 1 calc GR . . . .
H21F H 0.320563 0.414727 0.398704 0.039 Uiso 1 1 calc GR . . . .
C213 C 0.29162(15) 0.57888(13) 0.47305(7) 0.0245(4) Uani 1 1 d . . . . .
H21G H 0.340982 0.599919 0.485044 0.037 Uiso 1 1 calc GR . . . .
H21H H 0.254095 0.549852 0.505226 0.037 Uiso 1 1 calc GR . . . .
H21I H 0.239153 0.635857 0.451657 0.037 Uiso 1 1 calc GR . . . .
C230 C 0.67335(14) 0.59458(12) 0.32929(7) 0.0220(3) Uani 1 1 d . . . . .
C231 C 0.69967(18) 0.62823(19) 0.26781(8) 0.0404(5) Uani 1 1 d . . . . .
H23A H 0.698776 0.581275 0.247984 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.771028 0.631547 0.261254 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.646070 0.693434 0.254828 0.061 Uiso 1 1 calc GR . . . .
C232 C 0.66960(16) 0.67154(15) 0.35946(10) 0.0347(4) Uani 1 1 d . . . . .
H23D H 0.613811 0.735058 0.346040 0.052 Uiso 1 1 calc GR . . . .
H23E H 0.739349 0.678183 0.352638 0.052 Uiso 1 1 calc GR . . . .
H23F H 0.653261 0.650457 0.398932 0.052 Uiso 1 1 calc GR . . . .
C233 C 0.76287(15) 0.49670(14) 0.34928(9) 0.0317(4) Uani 1 1 d . . . . .
H23G H 0.748639 0.475076 0.388891 0.047 Uiso 1 1 calc GR . . . .
H23H H 0.831752 0.505093 0.341471 0.047 Uiso 1 1 calc GR . . . .
H23I H 0.765619 0.447153 0.330292 0.047 Uiso 1 1 calc GR . . . .
K1 K 0.24032(3) 0.37507(3) 0.05561(2) 0.02239(8) Uani 1 1 d . . . . .
O1 O 0.33908(12) 0.51320(10) 0.01450(5) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.29248(11) 0.42418(9) -0.05835(5) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.36412(10) 0.28061(9) 0.14424(5) 0.0255(3) Uani 1 1 d . . . . .
O4 O 0.38131(11) 0.17794(9) 0.06027(5) 0.0281(3) Uani 1 1 d . . . . .
O5 O 0.04549(11) 0.48709(10) 0.11536(6) 0.0304(3) Uani 1 1 d . . . . .
O6 O 0.04875(11) 0.34489(10) 0.06097(6) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.25037(13) 0.49681(11) 0.12918(6) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.22407(14) 0.25495(12) -0.01977(7) 0.0300(3) Uani 1 1 d . . . . .
C30 C 0.31951(19) 0.55205(15) 0.10204(9) 0.0359(5) Uani 1 1 d . . . . .
H30A H 0.395380 0.508126 0.106432 0.043 Uiso 1 1 calc R . . . .
H30B H 0.302497 0.607162 0.120523 0.043 Uiso 1 1 calc R . . . .
C31 C 0.30665(19) 0.59262(15) 0.04183(9) 0.0371(5) Uani 1 1 d . . . . .
H31A H 0.230742 0.635529 0.036709 0.045 Uiso 1 1 calc R . . . .
H31B H 0.351213 0.632471 0.026247 0.045 Uiso 1 1 calc R . . . .
C32 C 0.34317(18) 0.54794(16) -0.04334(8) 0.0347(4) Uani 1 1 d . . . . .
H32A H 0.396112 0.579863 -0.055421 0.042 Uiso 1 1 calc R . . . .
H32B H 0.272024 0.597343 -0.053420 0.042 Uiso 1 1 calc R . . . .
C33 C 0.37450(17) 0.46362(16) -0.07115(8) 0.0350(4) Uani 1 1 d . . . . .
H33A H 0.385244 0.486231 -0.111343 0.042 Uiso 1 1 calc R . . . .
H33B H 0.442938 0.411933 -0.058819 0.042 Uiso 1 1 calc R . . . .
C34 C 0.30930(18) 0.35627(15) -0.09190(8) 0.0353(4) Uani 1 1 d . . . . .
H34A H 0.380793 0.302760 -0.087444 0.042 Uiso 1 1 calc R . . . .
H34B H 0.307499 0.390304 -0.130914 0.042 Uiso 1 1 calc R . . . .
C35 C 0.22342(18) 0.31331(15) -0.07603(8) 0.0351(4) Uani 1 1 d . . . . .
H35A H 0.152371 0.367679 -0.079970 0.042 Uiso 1 1 calc R . . . .
H35B H 0.232941 0.271016 -0.101893 0.042 Uiso 1 1 calc R . . . .
C36 C 0.29510(18) 0.42864(14) 0.17965(8) 0.0340(4) Uani 1 1 d . . . . .
H36A H 0.239180 0.406104 0.202513 0.041 Uiso 1 1 calc R . . . .
H36B H 0.314009 0.464682 0.200828 0.041 Uiso 1 1 calc R . . . .
C37 C 0.39296(17) 0.34016(14) 0.16880(8) 0.0325(4) Uani 1 1 d . . . . .
H37A H 0.447839 0.361683 0.143957 0.039 Uiso 1 1 calc R . . . .
H37B H 0.423899 0.301318 0.203667 0.039 Uiso 1 1 calc R . . . .
C38 C 0.45810(15) 0.20151(14) 0.12945(8) 0.0286(4) Uani 1 1 d . . . . .
H38A H 0.500368 0.166523 0.161358 0.034 Uiso 1 1 calc R . . . .
H38B H 0.503337 0.227587 0.099498 0.034 Uiso 1 1 calc R . . . .
C39 C 0.42678(16) 0.13183(14) 0.11105(8) 0.0304(4) Uani 1 1 d . . . . .
H39A H 0.490711 0.071635 0.106585 0.037 Uiso 1 1 calc R . . . .
H39B H 0.373901 0.112588 0.139015 0.037 Uiso 1 1 calc R . . . .
C40 C 0.34727(18) 0.11475(14) 0.04211(9) 0.0337(4) Uani 1 1 d . . . . .
H40A H 0.285102 0.105723 0.066726 0.040 Uiso 1 1 calc R . . . .
H40B H 0.406156 0.049456 0.042856 0.040 Uiso 1 1 calc R . . . .
C41 C 0.31625(18) 0.16055(14) -0.01553(8) 0.0343(4) Uani 1 1 d . . . . .
H41A H 0.378573 0.170942 -0.039318 0.041 Uiso 1 1 calc R . . . .
H41B H 0.298840 0.114102 -0.029407 0.041 Uiso 1 1 calc R . . . .
C42 C 0.14194(17) 0.56662(15) 0.14237(9) 0.0365(5) Uani 1 1 d . . . . .
H42A H 0.120405 0.620190 0.109814 0.044 Uiso 1 1 calc R . . . .
H42B H 0.143803 0.596379 0.172328 0.044 Uiso 1 1 calc R . . . .
C43 C 0.05881(17) 0.52185(16) 0.15943(9) 0.0377(5) Uani 1 1 d . . . . .
H43A H 0.080773 0.466491 0.191134 0.045 Uiso 1 1 calc R . . . .
H43B H -0.010382 0.571570 0.170967 0.045 Uiso 1 1 calc R . . . .
C44 C -0.02469(17) 0.43473(15) 0.13333(9) 0.0371(5) Uani 1 1 d . . . . .
H44A H -0.092532 0.475790 0.151587 0.044 Uiso 1 1 calc R . . . .
H44B H 0.009136 0.373854 0.160219 0.044 Uiso 1 1 calc R . . . .
C45 C -0.04767(16) 0.40942(15) 0.08586(10) 0.0375(5) Uani 1 1 d . . . . .
H45A H -0.100207 0.377062 0.098144 0.045 Uiso 1 1 calc R . . . .
H45B H -0.079648 0.470268 0.058568 0.045 Uiso 1 1 calc R . . . .
C46 C 0.02921(17) 0.32465(16) 0.01360(9) 0.0365(5) Uani 1 1 d . . . . .
H46A H 0.018380 0.382930 -0.016718 0.044 Uiso 1 1 calc R . . . .
H46B H -0.036790 0.310009 0.021210 0.044 Uiso 1 1 calc R . . . .
C47 C 0.12323(18) 0.23781(16) -0.00298(10) 0.0379(5) Uani 1 1 d . . . . .
H47A H 0.134673 0.180903 0.028231 0.045 Uiso 1 1 calc R . . . .
H47B H 0.105216 0.220247 -0.033757 0.045 Uiso 1 1 calc R . . . .
K2 K 0.25939(3) 0.08050(2) 0.43851(2) 0.01956(7) Uani 1 1 d . . . . .
O7 O 0.35885(11) -0.10796(9) 0.40975(6) 0.0284(3) Uani 1 1 d . . . . .
O8 O 0.20219(10) -0.07981(9) 0.50205(5) 0.0247(3) Uani 1 1 d . . . . .
O9 O 0.18521(11) 0.19168(10) 0.33508(5) 0.0305(3) Uani 1 1 d . . . . .
O10 O 0.05222(10) 0.22968(10) 0.43365(5) 0.0295(3) Uani 1 1 d . . . . .
O11 O 0.44145(10) 0.11950(10) 0.42467(6) 0.0302(3) Uani 1 1 d . . . . .
O12 O 0.31630(10) 0.13387(9) 0.52544(5) 0.0262(3) Uani 1 1 d . . . . .
N3 N 0.40949(12) 0.05378(12) 0.33328(6) 0.0273(3) Uani 1 1 d . . . . .
N4 N 0.11103(12) 0.10711(11) 0.54361(6) 0.0245(3) Uani 1 1 d . . . . .
C48 C 0.46095(17) -0.05139(15) 0.33165(9) 0.0357(5) Uani 1 1 d . . . . .
H48A H 0.522384 -0.082139 0.354150 0.043 Uiso 1 1 calc R . . . .
H48B H 0.489465 -0.058460 0.293399 0.043 Uiso 1 1 calc R . . . .
C49 C 0.38564(17) -0.10557(15) 0.35244(9) 0.0329(4) Uani 1 1 d . . . . .
H49A H 0.319899 -0.071492 0.333096 0.039 Uiso 1 1 calc R . . . .
H49B H 0.420736 -0.173391 0.345675 0.039 Uiso 1 1 calc R . . . .
C50 C 0.30458(16) -0.17303(14) 0.43449(9) 0.0298(4) Uani 1 1 d . . . . .
H50A H 0.350155 -0.240260 0.428600 0.036 Uiso 1 1 calc R . . . .
H50B H 0.237004 -0.151156 0.417642 0.036 Uiso 1 1 calc R . . . .
C51 C 0.28052(15) -0.17348(13) 0.49451(8) 0.0279(4) Uani 1 1 d . . . . .
H51A H 0.252887 -0.225757 0.513269 0.033 Uiso 1 1 calc R . . . .
H51B H 0.346787 -0.186859 0.510467 0.033 Uiso 1 1 calc R . . . .
C52 C 0.17625(16) -0.07530(14) 0.55890(7) 0.0284(4) Uani 1 1 d . . . . .
H52A H 0.238783 -0.077783 0.574101 0.034 Uiso 1 1 calc R . . . .
H52B H 0.157340 -0.132033 0.579599 0.034 Uiso 1 1 calc R . . . .
C53 C 0.08253(16) 0.01954(15) 0.56417(7) 0.0291(4) Uani 1 1 d . . . . .
H53A H 0.024918 0.025901 0.543515 0.035 Uiso 1 1 calc R . . . .
H53B H 0.053975 0.017018 0.603248 0.035 Uiso 1 1 calc R . . . .
C54 C 0.34852(17) 0.10795(16) 0.28534(8) 0.0331(4) Uani 1 1 d . . . . .
H54A H 0.312718 0.067946 0.278169 0.040 Uiso 1 1 calc R . . . .
H54B H 0.399138 0.117261 0.252815 0.040 Uiso 1 1 calc R . . . .
C55 C 0.26505(17) 0.20702(15) 0.29267(8) 0.0332(4) Uani 1 1 d . . . . .
H55A H 0.298612 0.246174 0.302728 0.040 Uiso 1 1 calc R . . . .
H55B H 0.232087 0.243443 0.258012 0.040 Uiso 1 1 calc R . . . .
C56 C 0.0928(2) 0.27874(17) 0.33754(9) 0.0458(6) Uani 1 1 d . . . . .
H56A H 0.062255 0.304890 0.301771 0.055 Uiso 1 1 calc R . . . .
H56B H 0.111989 0.329408 0.345865 0.055 Uiso 1 1 calc R . . . .
C57 C 0.01200(17) 0.25473(18) 0.38160(9) 0.0443(6) Uani 1 1 d . . . . .
H57A H -0.056879 0.312144 0.380693 0.053 Uiso 1 1 calc R . . . .
H57B H -0.000904 0.198807 0.375514 0.053 Uiso 1 1 calc R . . . .
C58 C -0.02395(15) 0.21006(15) 0.47685(8) 0.0312(4) Uani 1 1 d . . . . .
H58A H -0.033216 0.149926 0.474608 0.037 Uiso 1 1 calc R . . . .
H58B H -0.094250 0.265577 0.473262 0.037 Uiso 1 1 calc R . . . .
C59 C 0.01419(15) 0.19618(15) 0.53131(8) 0.0308(4) Uani 1 1 d . . . . .
H59A H 0.029365 0.254331 0.531670 0.037 Uiso 1 1 calc R . . . .
H59B H -0.044158 0.192784 0.560657 0.037 Uiso 1 1 calc R . . . .
C60 C 0.49128(16) 0.09339(16) 0.33276(8) 0.0323(4) Uani 1 1 d . . . . .
H60A H 0.461166 0.165474 0.319053 0.039 Uiso 1 1 calc R . . . .
H60B H 0.553495 0.064910 0.306767 0.039 Uiso 1 1 calc R . . . .
C61 C 0.52976(15) 0.07283(16) 0.38768(9) 0.0336(4) Uani 1 1 d . . . . .
H61A H 0.559784 0.000960 0.402130 0.040 Uiso 1 1 calc R . . . .
H61B H 0.587068 0.098379 0.384141 0.040 Uiso 1 1 calc R . . . .
C62 C 0.47687(16) 0.13552(15) 0.46895(9) 0.0328(4) Uani 1 1 d . . . . .
H62A H 0.523254 0.173947 0.454713 0.039 Uiso 1 1 calc R . . . .
H62B H 0.519294 0.071676 0.491203 0.039 Uiso 1 1 calc R . . . .
C63 C 0.38165(17) 0.19027(15) 0.50350(9) 0.0333(4) Uani 1 1 d . . . . .
H63A H 0.405586 0.203903 0.533834 0.040 Uiso 1 1 calc R . . . .
H63B H 0.339355 0.253995 0.481096 0.040 Uiso 1 1 calc R . . . .
C64 C 0.22958(17) 0.18066(15) 0.56242(8) 0.0323(4) Uani 1 1 d . . . . .
H64A H 0.183500 0.245828 0.542939 0.039 Uiso 1 1 calc R . . . .
H64B H 0.257744 0.190641 0.592556 0.039 Uiso 1 1 calc R . . . .
C65 C 0.16481(17) 0.11712(15) 0.58553(8) 0.0312(4) Uani 1 1 d . . . . .
H65A H 0.212779 0.050944 0.602884 0.037 Uiso 1 1 calc R . . . .
H65B H 0.109882 0.145878 0.614399 0.037 Uiso 1 1 calc R . . . .
O13 O 0.00713(16) 0.41408(15) 0.56348(13) 0.0779(8) Uani 1 1 d . . . . .
C70 C 0.0177(3) 0.4114(3) 0.6182(2) 0.0911(14) Uani 1 1 d . . . . .
H70A H 0.082717 0.422627 0.619372 0.137 Uiso 1 1 calc GR . . . .
H70B H 0.022974 0.346931 0.640822 0.137 Uiso 1 1 calc GR . . . .
H70C H -0.045081 0.462838 0.632395 0.137 Uiso 1 1 calc GR . . . .
C71 C 0.0068(2) 0.5022(2) 0.52814(17) 0.0747(11) Uani 1 1 d . . . . .
H71A H 0.075194 0.509885 0.527880 0.090 Uiso 1 1 calc R . . . .
H71B H -0.052849 0.558939 0.540577 0.090 Uiso 1 1 calc R . . . .
O14 O 0.26539(14) 0.80724(13) 0.06920(7) 0.0476(4) Uani 1 1 d . . . . .
O15 O 0.46491(13) 0.86815(12) 0.11077(7) 0.0433(4) Uani 1 1 d . . . . .
C72 C 0.17099(19) 0.8424(2) 0.10507(10) 0.0491(6) Uani 1 1 d . . . . .
H72A H 0.141085 0.914536 0.096551 0.074 Uiso 1 1 calc GR . . . .
H72B H 0.188818 0.819071 0.143123 0.074 Uiso 1 1 calc GR . . . .
H72C H 0.118008 0.817957 0.100233 0.074 Uiso 1 1 calc GR . . . .
C73 C 0.3378(2) 0.8537(2) 0.06644(9) 0.0449(5) Uani 1 1 d . . . . .
H73A H 0.298296 0.925890 0.059915 0.054 Uiso 1 1 calc R . . . .
H73B H 0.393043 0.838447 0.035089 0.054 Uiso 1 1 calc R . . . .
C74 C 0.39192(17) 0.82058(16) 0.11841(9) 0.0361(4) Uani 1 1 d . . . . .
H74A H 0.337952 0.838574 0.149875 0.043 Uiso 1 1 calc R . . . .
H74B H 0.430607 0.748286 0.125906 0.043 Uiso 1 1 calc R . . . .
C75 C 0.5111(2) 0.8497(2) 0.16000(11) 0.0514(6) Uani 1 1 d . . . . .
H75A H 0.563078 0.881398 0.153174 0.077 Uiso 1 1 calc GR . . . .
H75B H 0.547491 0.778588 0.172508 0.077 Uiso 1 1 calc GR . . . .
H75C H 0.454459 0.876313 0.188259 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2744(5) . ?
Co1 P2 2.2468(4) . ?
Co1 P8 2.2654(5) . ?
Co1 C10 2.1068(15) . ?
Co1 C11 2.0952(15) . ?
Co1 C12 2.0497(15) . ?
Co1 C13 2.0692(16) . ?
Co1 C14 2.0684(16) . ?
Co2 P4 2.2578(5) . ?
Co2 P5 2.2915(5) . ?
Co2 P6 2.2519(5) . ?
Co2 C20 2.1235(16) . ?
Co2 C21 2.1093(15) . ?
Co2 C22 2.0551(15) . ?
Co2 C23 2.0718(16) . ?
Co2 C24 2.0662(16) . ?
P1 P2 2.1554(6) . ?
P1 P8 2.1577(6) . ?
P2 P3 2.2152(6) . ?
P3 P4 2.2151(6) . ?
P3 P7 2.1947(6) . ?
P4 P5 2.1519(6) . ?
P5 P6 2.1580(6) . ?
P6 P7 2.2247(6) . ?
P7 P8 2.2133(6) . ?
C10 C11 1.457(2) . ?
C10 C14 1.436(2) . ?
C10 C100 1.539(2) . ?
C11 C12 1.444(2) . ?
C11 C110 1.541(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.422(2) . ?
C13 C14 1.428(2) . ?
C13 C130 1.514(2) . ?
C14 H14 0.9500 . ?
C20 C21 1.460(2) . ?
C20 C24 1.438(2) . ?
C20 C200 1.543(2) . ?
C21 C22 1.439(2) . ?
C21 C210 1.533(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.422(2) . ?
C23 C24 1.426(2) . ?
C23 C230 1.514(2) . ?
C24 H24 0.9500 . ?
C100 C101 1.532(3) . ?
C100 C102 1.540(3) . ?
C100 C103 1.544(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C110 C111 1.539(2) . ?
C110 C112 1.537(2) . ?
C110 C113 1.539(2) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C130 C131 1.529(2) . ?
C130 C132 1.539(2) . ?
C130 C133 1.532(2) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C200 C201 1.533(3) . ?
C200 C202 1.531(3) . ?
C200 C203 1.539(2) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C203 H20I 0.9800 . ?
C210 C211 1.540(2) . ?
C210 C212 1.531(2) . ?
C210 C213 1.547(2) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
C230 C231 1.530(3) . ?
C230 C232 1.537(2) . ?
C230 C233 1.528(3) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
K1 O1 2.8216(14) . ?
K1 O2 2.8175(13) . ?
K1 O3 2.7944(13) . ?
K1 O4 2.8126(13) . ?
K1 O5 2.8991(14) . ?
K1 O6 2.8182(14) . ?
K1 N1 3.0074(16) . ?
K1 N2 3.0606(16) . ?
O1 C31 1.420(2) . ?
O1 C32 1.423(2) . ?
O2 C33 1.427(2) . ?
O2 C34 1.426(2) . ?
O3 C37 1.431(2) . ?
O3 C38 1.425(2) . ?
O4 C39 1.423(2) . ?
O4 C40 1.426(2) . ?
O5 C43 1.425(3) . ?
O5 C44 1.426(2) . ?
O6 C45 1.432(2) . ?
O6 C46 1.413(3) . ?
N1 C30 1.474(3) . ?
N1 C36 1.478(2) . ?
N1 C42 1.468(3) . ?
N2 C35 1.471(3) . ?
N2 C41 1.470(3) . ?
N2 C47 1.473(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.494(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.511(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.505(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.494(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.508(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.496(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.479(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.508(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
K2 O7 2.8499(13) . ?
K2 O8 2.8589(13) . ?
K2 O9 2.8455(13) . ?
K2 O10 2.8220(13) . ?
K2 O11 2.7325(13) . ?
K2 O12 2.8731(13) . ?
K2 N3 3.0475(16) . ?
K2 N4 3.0341(15) . ?
O7 C49 1.424(2) . ?
O7 C50 1.422(2) . ?
O8 C51 1.426(2) . ?
O8 C52 1.430(2) . ?
O9 C55 1.425(2) . ?
O9 C56 1.416(3) . ?
O10 C57 1.429(2) . ?
O10 C58 1.422(2) . ?
O11 C61 1.434(2) . ?
O11 C62 1.418(2) . ?
O12 C63 1.426(2) . ?
O12 C64 1.424(2) . ?
N3 C48 1.469(3) . ?
N3 C54 1.472(3) . ?
N3 C60 1.470(2) . ?
N4 C53 1.477(2) . ?
N4 C59 1.472(3) . ?
N4 C65 1.476(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.510(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.494(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.507(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.507(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.499(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.505(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.497(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.489(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.506(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O13 C70 1.413(5) . ?
O13 C71 1.403(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C71 1.497(8) 2_566 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O14 C72 1.422(3) . ?
O14 C73 1.417(3) . ?
O15 C74 1.416(3) . ?
O15 C75 1.421(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.507(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?

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
P2 Co1 P1 56.940(15) . . ?
P2 Co1 P8 88.123(16) . . ?
P8 Co1 P1 56.757(16) . . ?
C10 Co1 P1 113.45(5) . . ?
C10 Co1 P2 117.73(5) . . ?
C10 Co1 P8 142.73(5) . . ?
C11 Co1 P1 118.42(5) . . ?
C11 Co1 P2 157.14(5) . . ?
C11 Co1 P8 108.03(5) . . ?
C11 Co1 C10 40.58(6) . . ?
C12 Co1 P1 148.25(5) . . ?
C12 Co1 P2 153.05(5) . . ?
C12 Co1 P8 101.79(5) . . ?
C12 Co1 C10 67.82(6) . . ?
C12 Co1 C11 40.75(6) . . ?
C12 Co1 C13 40.40(6) . . ?
C12 Co1 C14 66.81(6) . . ?
C13 Co1 P1 171.27(5) . . ?
C13 Co1 P2 114.37(5) . . ?
C13 Co1 P8 126.98(5) . . ?
C13 Co1 C10 68.79(6) . . ?
C13 Co1 C11 69.09(6) . . ?
C14 Co1 P1 136.07(5) . . ?
C14 Co1 P2 99.75(5) . . ?
C14 Co1 P8 167.17(5) . . ?
C14 Co1 C10 40.22(6) . . ?
C14 Co1 C11 67.67(6) . . ?
C14 Co1 C13 40.37(6) . . ?
P4 Co2 P5 56.453(16) . . ?
P6 Co2 P4 88.331(16) . . ?
P6 Co2 P5 56.706(17) . . ?
C20 Co2 P4 147.86(5) . . ?
C20 Co2 P5 117.39(5) . . ?
C20 Co2 P6 115.30(5) . . ?
C21 Co2 P4 111.04(4) . . ?
C21 Co2 P5 119.04(5) . . ?
C21 Co2 P6 153.78(5) . . ?
C21 Co2 C20 40.34(6) . . ?
C22 Co2 P4 100.11(5) . . ?
C22 Co2 P5 145.33(5) . . ?
C22 Co2 P6 156.20(5) . . ?
C22 Co2 C20 67.36(6) . . ?
C22 Co2 C21 40.39(6) . . ?
C22 Co2 C23 40.32(6) . . ?
C22 Co2 C24 66.59(6) . . ?
C23 Co2 P4 121.69(5) . . ?
C23 Co2 P5 172.19(5) . . ?
C23 Co2 P6 116.75(5) . . ?
C23 Co2 C20 68.54(6) . . ?
C23 Co2 C21 68.76(6) . . ?
C24 Co2 P4 161.94(5) . . ?
C24 Co2 P5 140.99(5) . . ?
C24 Co2 P6 99.60(5) . . ?
C24 Co2 C20 40.12(6) . . ?
C24 Co2 C21 67.40(6) . . ?
C24 Co2 C23 40.31(7) . . ?
P2 P1 Co1 60.885(16) . . ?
P2 P1 P8 93.36(2) . . ?
P8 P1 Co1 61.411(16) . . ?
P1 P2 Co1 62.175(16) . . ?
P1 P2 P3 106.38(2) . . ?
P3 P2 Co1 109.77(2) . . ?
P4 P3 P2 98.35(2) . . ?
P7 P3 P2 102.79(2) . . ?
P7 P3 P4 101.97(2) . . ?
P3 P4 Co2 110.34(2) . . ?
P5 P4 Co2 62.565(17) . . ?
P5 P4 P3 106.21(2) . . ?
P4 P5 Co2 60.982(16) . . ?
P4 P5 P6 93.61(2) . . ?
P6 P5 Co2 60.721(16) . . ?
P5 P6 Co2 62.573(17) . . ?
P5 P6 P7 106.71(2) . . ?
P7 P6 Co2 108.50(2) . . ?
P3 P7 P6 102.60(2) . . ?
P3 P7 P8 101.64(2) . . ?
P8 P7 P6 100.16(2) . . ?
P1 P8 Co1 61.833(17) . . ?
P1 P8 P7 105.12(2) . . ?
P7 P8 Co1 112.07(2) . . ?
C11 C10 Co1 69.28(8) . . ?
C11 C10 C100 134.52(15) . . ?
C14 C10 Co1 68.46(9) . . ?
C14 C10 C11 106.51(14) . . ?
C14 C10 C100 118.71(14) . . ?
C100 C10 Co1 130.91(11) . . ?
C10 C11 Co1 70.14(8) . . ?
C10 C11 C110 133.19(15) . . ?
C12 C11 Co1 67.93(8) . . ?
C12 C11 C10 106.17(14) . . ?
C12 C11 C110 120.57(14) . . ?
C110 C11 Co1 128.49(11) . . ?
Co1 C12 H12 125.2 . . ?
C11 C12 Co1 71.32(9) . . ?
C11 C12 H12 124.5 . . ?
C13 C12 Co1 70.54(9) . . ?
C13 C12 C11 110.96(14) . . ?
C13 C12 H12 124.5 . . ?
C12 C13 Co1 69.06(9) . . ?
C12 C13 C14 105.41(14) . . ?
C12 C13 C130 127.43(15) . . ?
C14 C13 Co1 69.78(9) . . ?
C14 C13 C130 127.01(14) . . ?
C130 C13 Co1 128.86(11) . . ?
Co1 C14 H14 125.9 . . ?
C10 C14 Co1 71.33(9) . . ?
C10 C14 H14 124.5 . . ?
C13 C14 Co1 69.84(9) . . ?
C13 C14 C10 110.95(14) . . ?
C13 C14 H14 124.5 . . ?
C21 C20 Co2 69.30(8) . . ?
C21 C20 C200 133.36(15) . . ?
C24 C20 Co2 67.80(9) . . ?
C24 C20 C21 106.18(14) . . ?
C24 C20 C200 120.38(14) . . ?
C200 C20 Co2 129.54(11) . . ?
C20 C21 Co2 70.35(9) . . ?
C20 C21 C210 133.25(15) . . ?
C22 C21 Co2 67.78(8) . . ?
C22 C21 C20 106.22(14) . . ?
C22 C21 C210 120.34(14) . . ?
C210 C21 Co2 129.74(11) . . ?
Co2 C22 H22 124.9 . . ?
C21 C22 Co2 71.83(9) . . ?
C21 C22 H22 124.4 . . ?
C23 C22 Co2 70.47(9) . . ?
C23 C22 C21 111.23(14) . . ?
C23 C22 H22 124.4 . . ?
C22 C23 Co2 69.21(9) . . ?
C22 C23 C24 105.18(14) . . ?
C22 C23 C230 127.00(15) . . ?
C24 C23 Co2 69.63(9) . . ?
C24 C23 C230 127.60(15) . . ?
C230 C23 Co2 129.39(11) . . ?
Co2 C24 H24 125.0 . . ?
C20 C24 Co2 72.09(9) . . ?
C20 C24 H24 124.4 . . ?
C23 C24 Co2 70.06(9) . . ?
C23 C24 C20 111.18(14) . . ?
C23 C24 H24 124.4 . . ?
C10 C100 C102 110.00(14) . . ?
C10 C100 C103 108.72(15) . . ?
C101 C100 C10 115.55(15) . . ?
C101 C100 C102 105.67(15) . . ?
C101 C100 C103 109.40(15) . . ?
C102 C100 C103 107.18(16) . . ?
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 . . ?
C111 C110 C11 114.06(13) . . ?
C112 C110 C11 109.86(14) . . ?
C112 C110 C111 105.26(14) . . ?
C112 C110 C113 107.07(14) . . ?
C113 C110 C11 110.60(14) . . ?
C113 C110 C111 109.63(14) . . ?
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 110.46(14) . . ?
C13 C130 C132 108.02(13) . . ?
C13 C130 C133 110.94(14) . . ?
C131 C130 C132 108.86(15) . . ?
C131 C130 C133 109.30(14) . . ?
C133 C130 C132 109.21(14) . . ?
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 . . ?
C201 C200 C20 109.32(15) . . ?
C201 C200 C203 105.71(15) . . ?
C202 C200 C20 113.53(14) . . ?
C202 C200 C201 106.24(16) . . ?
C202 C200 C203 110.02(16) . . ?
C203 C200 C20 111.59(14) . . ?
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 C211 110.33(13) . . ?
C21 C210 C213 109.67(13) . . ?
C211 C210 C213 106.55(13) . . ?
C212 C210 C21 114.12(14) . . ?
C212 C210 C211 106.31(13) . . ?
C212 C210 C213 109.55(14) . . ?
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 111.06(15) . . ?
C23 C230 C232 108.69(14) . . ?
C23 C230 C233 110.94(14) . . ?
C231 C230 C232 108.81(16) . . ?
C233 C230 C231 108.30(17) . . ?
C233 C230 C232 108.99(16) . . ?
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 . . ?
O1 K1 O5 101.74(4) . . ?
O1 K1 N1 59.95(4) . . ?
O1 K1 N2 120.25(4) . . ?
O2 K1 O1 60.75(4) . . ?
O2 K1 O5 124.48(4) . . ?
O2 K1 O6 102.25(4) . . ?
O2 K1 N1 119.63(4) . . ?
O2 K1 N2 60.28(4) . . ?
O3 K1 O1 93.86(4) . . ?
O3 K1 O2 133.12(4) . . ?
O3 K1 O4 61.74(4) . . ?
O3 K1 O5 97.52(4) . . ?
O3 K1 O6 117.98(4) . . ?
O3 K1 N1 61.28(4) . . ?
O3 K1 N2 119.99(4) . . ?
O4 K1 O1 114.39(4) . . ?
O4 K1 O2 91.91(4) . . ?
O4 K1 O5 138.52(4) . . ?
O4 K1 O6 97.01(4) . . ?
O4 K1 N1 121.90(4) . . ?
O4 K1 N2 59.51(4) . . ?
O5 K1 N1 60.21(4) . . ?
O5 K1 N2 118.47(4) . . ?
O6 K1 O1 143.60(4) . . ?
O6 K1 O5 59.44(4) . . ?
O6 K1 N1 118.71(5) . . ?
O6 K1 N2 60.14(5) . . ?
N1 K1 N2 178.50(5) . . ?
C31 O1 K1 117.01(12) . . ?
C31 O1 C32 110.47(15) . . ?
C32 O1 K1 115.22(11) . . ?
C33 O2 K1 112.17(11) . . ?
C34 O2 K1 119.73(11) . . ?
C34 O2 C33 111.51(15) . . ?
C37 O3 K1 117.47(10) . . ?
C38 O3 K1 109.90(10) . . ?
C38 O3 C37 109.73(14) . . ?
C39 O4 K1 113.74(10) . . ?
C39 O4 C40 111.20(14) . . ?
C40 O4 K1 118.00(11) . . ?
C43 O5 K1 116.46(11) . . ?
C43 O5 C44 110.62(16) . . ?
C44 O5 K1 110.89(11) . . ?
C45 O6 K1 118.21(11) . . ?
C46 O6 K1 116.87(12) . . ?
C46 O6 C45 111.19(16) . . ?
C30 N1 K1 110.66(11) . . ?
C30 N1 C36 109.88(16) . . ?
C36 N1 K1 107.45(11) . . ?
C42 N1 K1 109.48(11) . . ?
C42 N1 C30 109.02(16) . . ?
C42 N1 C36 110.34(16) . . ?
C35 N2 K1 107.34(11) . . ?
C35 N2 C47 110.23(16) . . ?
C41 N2 K1 109.67(11) . . ?
C41 N2 C35 110.74(16) . . ?
C41 N2 C47 110.11(16) . . ?
C47 N2 K1 108.69(12) . . ?
N1 C30 H30A 108.9 . . ?
N1 C30 H30B 108.9 . . ?
N1 C30 C31 113.28(16) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
O1 C31 C30 109.02(16) . . ?
O1 C31 H31A 109.9 . . ?
O1 C31 H31B 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
O1 C32 C33 109.53(16) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
O2 C33 C32 109.79(16) . . ?
O2 C33 H33A 109.7 . . ?
O2 C33 H33B 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O2 C34 H34A 109.6 . . ?
O2 C34 H34B 109.6 . . ?
O2 C34 C35 110.19(16) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
N2 C35 C34 114.06(17) . . ?
N2 C35 H35A 108.7 . . ?
N2 C35 H35B 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N1 C36 H36A 108.9 . . ?
N1 C36 H36B 108.9 . . ?
N1 C36 C37 113.47(16) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
O3 C37 C36 109.64(16) . . ?
O3 C37 H37A 109.7 . . ?
O3 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O3 C38 H38A 109.8 . . ?
O3 C38 H38B 109.8 . . ?
O3 C38 C39 109.60(15) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
O4 C39 C38 109.47(15) . . ?
O4 C39 H39A 109.8 . . ?
O4 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O4 C40 H40A 109.9 . . ?
O4 C40 H40B 109.9 . . ?
O4 C40 C41 108.76(16) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
N2 C41 C40 113.57(17) . . ?
N2 C41 H41A 108.9 . . ?
N2 C41 H41B 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N1 C42 H42A 108.7 . . ?
N1 C42 H42B 108.7 . . ?
N1 C42 C43 114.15(17) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
O5 C43 C42 110.63(17) . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
O5 C44 H44A 109.7 . . ?
O5 C44 H44B 109.7 . . ?
O5 C44 C45 109.83(17) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
O6 C45 C44 110.51(17) . . ?
O6 C45 H45A 109.5 . . ?
O6 C45 H45B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O6 C46 H46A 109.7 . . ?
O6 C46 H46B 109.7 . . ?
O6 C46 C47 109.72(17) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
N2 C47 C46 114.17(16) . . ?
N2 C47 H47A 108.7 . . ?
N2 C47 H47B 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
O7 K2 O8 59.84(4) . . ?
O7 K2 O12 124.73(4) . . ?
O7 K2 N3 59.81(4) . . ?
O7 K2 N4 120.26(4) . . ?
O8 K2 O12 98.56(4) . . ?
O8 K2 N3 119.34(4) . . ?
O8 K2 N4 60.78(4) . . ?
O9 K2 O7 97.75(4) . . ?
O9 K2 O8 124.61(4) . . ?
O9 K2 O12 131.59(4) . . ?
O9 K2 N3 59.54(4) . . ?
O9 K2 N4 120.71(4) . . ?
O10 K2 O7 134.85(4) . . ?
O10 K2 O8 98.81(4) . . ?
O10 K2 O9 60.05(4) . . ?
O10 K2 O12 95.80(4) . . ?
O10 K2 N3 119.33(4) . . ?
O10 K2 N4 60.90(4) . . ?
O11 K2 O7 96.80(4) . . ?
O11 K2 O8 133.07(4) . . ?
O11 K2 O9 96.67(4) . . ?
O11 K2 O10 122.78(4) . . ?
O11 K2 O12 59.78(4) . . ?
O11 K2 N3 60.42(4) . . ?
O11 K2 N4 119.25(4) . . ?
O12 K2 N3 120.07(4) . . ?
O12 K2 N4 59.59(4) . . ?
N4 K2 N3 179.65(4) . . ?
C49 O7 K2 114.67(11) . . ?
C50 O7 K2 114.36(10) . . ?
C50 O7 C49 111.60(14) . . ?
C51 O8 K2 113.03(10) . . ?
C51 O8 C52 111.44(14) . . ?
C52 O8 K2 112.27(10) . . ?
C55 O9 K2 116.09(11) . . ?
C56 O9 K2 114.84(12) . . ?
C56 O9 C55 112.30(16) . . ?
C57 O10 K2 113.18(11) . . ?
C58 O10 K2 113.74(11) . . ?
C58 O10 C57 110.72(16) . . ?
C61 O11 K2 118.76(11) . . ?
C62 O11 K2 120.93(11) . . ?
C62 O11 C61 111.71(15) . . ?
C63 O12 K2 110.16(11) . . ?
C64 O12 K2 116.03(10) . . ?
C64 O12 C63 111.26(14) . . ?
C48 N3 K2 109.44(11) . . ?
C48 N3 C54 109.87(16) . . ?
C48 N3 C60 110.06(16) . . ?
C54 N3 K2 109.88(11) . . ?
C60 N3 K2 108.39(11) . . ?
C60 N3 C54 109.18(15) . . ?
C53 N4 K2 108.32(10) . . ?
C59 N4 K2 108.54(11) . . ?
C59 N4 C53 110.44(15) . . ?
C59 N4 C65 109.77(15) . . ?
C65 N4 K2 110.58(11) . . ?
C65 N4 C53 109.18(15) . . ?
N3 C48 H48A 108.9 . . ?
N3 C48 H48B 108.9 . . ?
N3 C48 C49 113.15(16) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
O7 C49 C48 108.13(16) . . ?
O7 C49 H49A 110.1 . . ?
O7 C49 H49B 110.1 . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
O7 C50 H50A 109.9 . . ?
O7 C50 H50B 109.9 . . ?
O7 C50 C51 108.93(15) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
O8 C51 C50 108.74(15) . . ?
O8 C51 H51A 109.9 . . ?
O8 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O8 C52 H52A 110.0 . . ?
O8 C52 H52B 110.0 . . ?
O8 C52 C53 108.42(15) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
N4 C53 C52 113.01(15) . . ?
N4 C53 H53A 109.0 . . ?
N4 C53 H53B 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
N3 C54 H54A 108.9 . . ?
N3 C54 H54B 108.9 . . ?
N3 C54 C55 113.21(16) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
O9 C55 C54 108.24(15) . . ?
O9 C55 H55A 110.1 . . ?
O9 C55 H55B 110.1 . . ?
C54 C55 H55A 110.1 . . ?
C54 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
O9 C56 H56A 110.0 . . ?
O9 C56 H56B 110.0 . . ?
O9 C56 C57 108.50(18) . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
O10 C57 C56 108.91(19) . . ?
O10 C57 H57A 109.9 . . ?
O10 C57 H57B 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O10 C58 H58A 109.7 . . ?
O10 C58 H58B 109.7 . . ?
O10 C58 C59 109.69(15) . . ?
H58A C58 H58B 108.2 . . ?
C59 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
N4 C59 C58 113.68(15) . . ?
N4 C59 H59A 108.8 . . ?
N4 C59 H59B 108.8 . . ?
C58 C59 H59A 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
N3 C60 H60A 108.8 . . ?
N3 C60 H60B 108.8 . . ?
N3 C60 C61 113.96(16) . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
O11 C61 C60 109.16(16) . . ?
O11 C61 H61A 109.8 . . ?
O11 C61 H61B 109.8 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
O11 C62 H62A 109.9 . . ?
O11 C62 H62B 109.9 . . ?
O11 C62 C63 109.00(15) . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
O12 C63 C62 110.06(15) . . ?
O12 C63 H63A 109.6 . . ?
O12 C63 H63B 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
O12 C64 H64A 109.8 . . ?
O12 C64 H64B 109.8 . . ?
O12 C64 C65 109.21(15) . . ?
H64A C64 H64B 108.3 . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
N4 C65 C64 113.00(16) . . ?
N4 C65 H65A 109.0 . . ?
N4 C65 H65B 109.0 . . ?
C64 C65 H65A 109.0 . . ?
C64 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C71 O13 C70 112.3(3) . . ?
O13 C70 H70A 109.5 . . ?
O13 C70 H70B 109.5 . . ?
O13 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O13 C71 C71 107.8(3) . 2_566 ?
O13 C71 H71A 110.2 . . ?
O13 C71 H71B 110.2 . . ?
C71 C71 H71A 110.2 2_566 . ?
C71 C71 H71B 110.2 2_566 . ?
H71A C71 H71B 108.5 . . ?
C73 O14 C72 112.66(19) . . ?
C74 O15 C75 111.25(18) . . ?
O14 C72 H72A 109.5 . . ?
O14 C72 H72B 109.5 . . ?
O14 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O14 C73 H73A 109.2 . . ?
O14 C73 H73B 109.2 . . ?
O14 C73 C74 111.84(19) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
O15 C74 C73 107.43(18) . . ?
O15 C74 H74A 110.2 . . ?
O15 C74 H74B 110.2 . . ?
C73 C74 H74A 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
O15 C75 H75A 109.5 . . ?
O15 C75 H75B 109.5 . . ?
O15 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 123
_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 1.404
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_op_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 1984451'
loop_
_audit_author_name
_audit_author_address
'Dr. Michael Seidl'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H38 Co P4, C18 H36 Li N2 O6, C4 H8 O'
_chemical_formula_sum            'C43 H82 Co Li N2 O7 P4'
_chemical_formula_weight         928.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H29CoP4C4H9LiC16H32O8
_chemical_oxdiff_usercomment     
'flaches braunes Plaettchen, Innenwinkelmessung'
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.8715(3)
_cell_length_b                   22.5218(4)
_cell_length_c                   24.9460(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10040.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      39.7240
_cell_measurement_theta_min      4.2940
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    4.248
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -1 0 0.0620
-12 1 0 0.0620
-3 -14 1 0.3295
3 14 -1 0.2999
0 4 -16 0.1368
-11 2 6 0.0704
11 -3 -4 0.0581
0 2 16 0.0295
0 -2 -16 0.0295

_exptl_crystal_size_max          0.665
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.059
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
12.0019 -0.9864 0.0053 0.1895 -0.0927 -1.0152
-12.0019 0.9864 -0.0053 -0.1895 0.0927 1.0152
-2.9948 -14.0044 1.0030 -0.8573 0.5035 -0.0071
2.9948 14.0044 -1.0030 0.8573 -0.5035 0.0071
-0.0063 3.9717 -15.9938 0.7688 0.6695 0.1018
-11.0004 1.9987 5.9919 -0.3214 -0.2624 0.9394
11.0013 -2.9953 -3.9925 0.1981 0.1974 -0.9612
0.0041 2.0295 15.9918 -0.4423 -0.8933 0.0073
-0.0041 -2.0295 -15.9918 0.4423 0.8933 -0.0073

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13776
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        40.147
_diffrn_reflns_theta_max         40.147
_diffrn_reflns_theta_min         3.544
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 121.00   0.25   25.00    --   39.84  77.00 -30.00  464
  2  ω     32.00 129.00   0.25   25.00    --   39.84-178.00-150.00  388
  3  ω      5.00 121.00   0.25   25.00    --   39.84  77.00-120.00  464
  4  ω      9.00  41.00   0.25   25.00    --   39.84  57.00 120.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0202751000
_diffrn_orient_matrix_UB_12      0.0544070000
_diffrn_orient_matrix_UB_13      -0.0345651000
_diffrn_orient_matrix_UB_21      -0.0107692000
_diffrn_orient_matrix_UB_22      -0.0373095000
_diffrn_orient_matrix_UB_23      -0.0511194000
_diffrn_orient_matrix_UB_31      -0.0830955000
_diffrn_orient_matrix_UB_32      0.0181454000
_diffrn_orient_matrix_UB_33      -0.0018260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2723
_reflns_number_total             3009
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.54
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.066
_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)+(0.0990P)²+2.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_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:
 C32(H32A,H32B), C38(H38A,H38B), C33(H33A,H33B), C34(H34A,H34B), C31(H31A,
 H31B), C37(H37A,H37B), C35(H35A,H35B), C39(H39A,H39B), C43(H43A,H43B),
 C41(H41A,H41B), C42(H42A,H42B), C40(H40A,H40B), C36(H36A,H36B), C27(H27A,H27B),
  C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C29(H29A,H29B), C25(H25A,
 H25B), C24(H24A,H24B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C17(H17A,H17B,
 H17C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C13(H13A,
 H13B,H13C), C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C2(H2A,H2B,H2C), C4(H4A,H4B,
 H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.21593(5) 0.65713(4) 0.60195(3) 0.0255(4) Uani 1 1 d . . . . .
P3 P 0.18472(8) 0.71549(6) 0.66986(6) 0.0292(5) Uani 1 1 d . . . . .
P2 P 0.15721(8) 0.62106(7) 0.67639(6) 0.0311(5) Uani 1 1 d . . . . .
P4 P 0.29944(8) 0.68105(7) 0.66836(6) 0.0303(5) Uani 1 1 d . . . . .
P1 P 0.26791(8) 0.59970(6) 0.71318(6) 0.0315(5) Uani 1 1 d . . . . .
O3 O 0.47295(18) 0.72180(15) 0.28831(16) 0.0291(10) Uani 1 1 d . . . . .
O1 O 0.60516(17) 0.60765(15) 0.29640(16) 0.0285(10) Uani 1 1 d . . . . .
O5 O 0.3230(2) 0.61421(16) 0.40862(13) 0.0307(10) Uani 1 1 d . . . . .
O4 O 0.5272(2) 0.66863(15) 0.20091(15) 0.0282(10) Uani 1 1 d . . . . .
O2 O 0.4925(2) 0.54318(15) 0.25901(14) 0.0322(10) Uani 1 1 d . . . . .
O6 O 0.2691(2) 0.62884(16) 0.29635(18) 0.0320(10) Uani 1 1 d . . . . .
N2 N 0.3859(2) 0.6095(2) 0.21114(16) 0.0251(12) Uani 1 1 d . . . . .
N1 N 0.4887(2) 0.6385(2) 0.36785(17) 0.0232(12) Uani 1 1 d . . . . .
O7 O 0.4781(3) 0.4397(2) 0.3835(2) 0.0756(15) Uani 1 1 d . . . . .
C32 C 0.4524(3) 0.6958(3) 0.3788(2) 0.0288(15) Uani 1 1 d . . . . .
H32A H 0.463022 0.707681 0.416209 0.035 Uiso 1 1 calc R U . . .
H32B H 0.397534 0.691145 0.375086 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2269(4) 0.5948(3) 0.54016(19) 0.0226(15) Uani 1 1 d . . . . .
C18 C 0.2848(3) 0.7572(3) 0.5191(2) 0.0269(15) Uani 1 1 d . . . . .
C14 C 0.2490(3) 0.5292(3) 0.5411(2) 0.0270(16) Uani 1 1 d . . . . .
C8 C 0.2468(4) 0.6983(3) 0.5303(2) 0.0235(15) Uani 1 1 d . . . . .
C38 C 0.4534(3) 0.5897(3) 0.3974(2) 0.0294(16) Uani 1 1 d . . . . .
H38A H 0.453699 0.599583 0.436110 0.035 Uiso 1 1 calc R U . . .
H38B H 0.483951 0.553431 0.392574 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4785(3) 0.7439(2) 0.3417(2) 0.0290(16) Uani 1 1 d . . . . .
H33A H 0.446892 0.779706 0.345913 0.035 Uiso 1 1 calc R U . . .
H33B H 0.530930 0.754741 0.349874 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5019(3) 0.7610(2) 0.2480(2) 0.0287(15) Uani 1 1 d . . . . .
H34A H 0.526781 0.795532 0.264851 0.034 Uiso 1 1 calc R U . . .
H34B H 0.460935 0.775585 0.224774 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2643(3) 0.6180(3) 0.7874(2) 0.0295(16) Uani 1 1 d . . . . .
C31 C 0.3679(3) 0.5475(3) 0.2249(2) 0.0292(16) Uani 1 1 d . . . . .
H31A H 0.336577 0.530261 0.196126 0.035 Uiso 1 1 calc R U . . .
H31B H 0.338198 0.546966 0.258440 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1539(3) 0.6246(3) 0.53750(19) 0.0245(15) Uani 1 1 d . . . . .
C10 C 0.0712(3) 0.6040(3) 0.5323(2) 0.0296(15) Uani 1 1 d . . . . .
C37 C 0.4281(3) 0.6142(2) 0.1600(2) 0.0335(16) Uani 1 1 d . . . . .
H37A H 0.392760 0.613361 0.129484 0.040 Uiso 1 1 calc R U . . .
H37B H 0.462390 0.579930 0.156515 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5572(3) 0.7255(3) 0.2158(2) 0.0313(16) Uani 1 1 d . . . . .
H35A H 0.570639 0.747875 0.183004 0.038 Uiso 1 1 calc R U . . .
H35B H 0.603339 0.719661 0.237080 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3731(3) 0.5761(2) 0.3805(2) 0.0312(16) Uani 1 1 d . . . . .
H39A H 0.367512 0.582225 0.341431 0.037 Uiso 1 1 calc R U . . .
H39B H 0.361051 0.534153 0.388659 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3153(3) 0.6442(3) 0.2062(2) 0.0336(17) Uani 1 1 d . . . . .
H43A H 0.275726 0.617565 0.192265 0.040 Uiso 1 1 calc R U . . .
H43B H 0.323045 0.675982 0.179377 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1687(4) 0.6869(3) 0.53117(18) 0.0261(15) Uani 1 1 d . . . . .
H9 H 0.131221 0.716583 0.527967 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2804(3) 0.6416(3) 0.5355(2) 0.0267(16) Uani 1 1 d . . . . .
H7 H 0.332969 0.635415 0.535905 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2353(3) 0.6528(3) 0.3431(3) 0.0346(17) Uani 1 1 d . . . . .
H41A H 0.180970 0.658106 0.336868 0.042 Uiso 1 1 calc R U . . .
H41B H 0.257181 0.692274 0.350853 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2878(3) 0.6720(3) 0.2572(3) 0.0316(17) Uani 1 1 d . . . . .
H42A H 0.327104 0.698492 0.271722 0.038 Uiso 1 1 calc R U . . .
H42B H 0.243173 0.696562 0.249365 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2472(3) 0.6125(3) 0.3900(2) 0.0281(16) Uani 1 1 d . . . . .
H40A H 0.213341 0.624526 0.419504 0.034 Uiso 1 1 calc R U . . .
H40B H 0.234276 0.571381 0.379600 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4728(3) 0.6716(2) 0.1587(2) 0.0322(16) Uani 1 1 d . . . . .
H36A H 0.498032 0.676042 0.123619 0.039 Uiso 1 1 calc R U . . .
H36B H 0.439292 0.706038 0.164173 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2241(3) 0.4964(2) 0.5914(2) 0.0333(17) Uani 1 1 d . . . . .
H15A H 0.251454 0.511885 0.622473 0.050 Uiso 1 1 calc R U . . .
H15B H 0.234421 0.453931 0.587418 0.050 Uiso 1 1 calc R U . . .
H15C H 0.170256 0.502388 0.596821 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6139(3) 0.5956(3) 0.3522(3) 0.0355(16) Uani 1 1 d . . . . .
H27A H 0.667301 0.597935 0.362460 0.043 Uiso 1 1 calc R U . . .
H27B H 0.595319 0.555211 0.360679 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5696(3) 0.6410(3) 0.3821(2) 0.0312(16) Uani 1 1 d . . . . .
H26A H 0.575444 0.634271 0.421057 0.037 Uiso 1 1 calc R U . . .
H26B H 0.589387 0.680977 0.373706 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6236(3) 0.5581(3) 0.2633(2) 0.0355(16) Uani 1 1 d . . . . .
H28A H 0.671252 0.540420 0.275596 0.043 Uiso 1 1 calc R U . . .
H28B H 0.630449 0.571695 0.225853 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3357(3) 0.5235(2) 0.5396(2) 0.0354(16) Uani 1 1 d . . . . .
H16A H 0.354614 0.539422 0.505669 0.053 Uiso 1 1 calc R U . . .
H16B H 0.349788 0.481588 0.542780 0.053 Uiso 1 1 calc R U . . .
H16C H 0.357361 0.545896 0.569524 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4367(3) 0.5093(2) 0.2324(2) 0.0359(16) Uani 1 1 d . . . . .
H30A H 0.424038 0.473772 0.253874 0.043 Uiso 1 1 calc R U . . .
H30B H 0.455533 0.495954 0.197044 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0524(3) 0.5446(2) 0.5588(2) 0.0381(17) Uani 1 1 d . . . . .
H12A H 0.081036 0.512851 0.541394 0.057 Uiso 1 1 calc R U . . .
H12B H -0.001208 0.536609 0.554950 0.057 Uiso 1 1 calc R U . . .
H12C H 0.065435 0.546245 0.596906 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5628(3) 0.5119(3) 0.2652(2) 0.0441(17) Uani 1 1 d . . . . .
H29A H 0.569431 0.482746 0.235882 0.053 Uiso 1 1 calc R U . . .
H29B H 0.563973 0.490516 0.299841 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2201(3) 0.4965(2) 0.4910(2) 0.0407(17) Uani 1 1 d . . . . .
H17A H 0.165365 0.498751 0.489886 0.061 Uiso 1 1 calc R U . . .
H17B H 0.235687 0.454849 0.492418 0.061 Uiso 1 1 calc R U . . .
H17C H 0.240890 0.515222 0.458792 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2820(3) 0.7689(3) 0.4588(2) 0.0415(17) Uani 1 1 d . . . . .
H20A H 0.305814 0.735913 0.439728 0.062 Uiso 1 1 calc R U . . .
H20B H 0.308642 0.805886 0.450707 0.062 Uiso 1 1 calc R U . . .
H20C H 0.229757 0.772472 0.447285 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0190(3) 0.6497(2) 0.5581(2) 0.0439(18) Uani 1 1 d . . . . .
H11A H 0.030917 0.653556 0.596251 0.066 Uiso 1 1 calc R U . . .
H11B H -0.033047 0.636686 0.554018 0.066 Uiso 1 1 calc R U . . .
H11C H 0.025563 0.688245 0.540395 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2453(3) 0.8083(2) 0.5483(2) 0.0439(18) Uani 1 1 d . . . . .
H19A H 0.193272 0.810837 0.536216 0.066 Uiso 1 1 calc R U . . .
H19B H 0.271068 0.845722 0.540379 0.066 Uiso 1 1 calc R U . . .
H19C H 0.246485 0.801041 0.587049 0.066 Uiso 1 1 calc R U . . .
C13 C 0.0533(3) 0.6003(2) 0.4722(2) 0.0436(17) Uani 1 1 d . . . . .
H13A H 0.061304 0.639244 0.455567 0.065 Uiso 1 1 calc R U . . .
H13B H 0.000964 0.588385 0.467334 0.065 Uiso 1 1 calc R U . . .
H13C H 0.086107 0.570968 0.455186 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2084(3) 0.6661(3) 0.8037(2) 0.0470(19) Uani 1 1 d . . . . .
H3A H 0.219911 0.702987 0.784528 0.071 Uiso 1 1 calc R U . . .
H3B H 0.211790 0.673020 0.842405 0.071 Uiso 1 1 calc R U . . .
H3C H 0.157595 0.653187 0.794577 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3667(3) 0.7558(2) 0.5369(2) 0.0429(17) Uani 1 1 d . . . . .
H21A H 0.369251 0.746947 0.575329 0.064 Uiso 1 1 calc R U . . .
H21B H 0.389793 0.794468 0.529960 0.064 Uiso 1 1 calc R U . . .
H21C H 0.393375 0.724976 0.516820 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2440(3) 0.5607(2) 0.8173(2) 0.0448(18) Uani 1 1 d . . . . .
H2A H 0.193116 0.548634 0.807596 0.067 Uiso 1 1 calc R U . . .
H2B H 0.246710 0.567667 0.856032 0.067 Uiso 1 1 calc R U . . .
H2C H 0.279269 0.529260 0.807358 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5005(3) 0.3848(4) 0.3608(3) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.555642 0.383417 0.357234 0.078 Uiso 1 1 calc R U . . .
H25B H 0.478141 0.380013 0.324762 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3430(3) 0.6378(3) 0.8043(2) 0.0492(18) Uani 1 1 d . . . . .
H4A H 0.379285 0.607004 0.794659 0.074 Uiso 1 1 calc R U . . .
H4B H 0.344150 0.644347 0.843086 0.074 Uiso 1 1 calc R U . . .
H4C H 0.355825 0.674867 0.785760 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4743(5) 0.3363(3) 0.3971(3) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.425311 0.320309 0.385371 0.083 Uiso 1 1 calc R U . . .
H24B H 0.511061 0.303463 0.398830 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4490(4) 0.4285(4) 0.4357(3) 0.082(2) Uani 1 1 d . . . . .
H22A H 0.394016 0.434040 0.435990 0.099 Uiso 1 1 calc R U . . .
H22B H 0.471390 0.456229 0.462035 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4680(5) 0.3673(4) 0.4493(3) 0.091(3) Uani 1 1 d . . . . .
H23A H 0.428306 0.349120 0.471636 0.109 Uiso 1 1 calc R U . . .
H23B H 0.515929 0.365538 0.469106 0.109 Uiso 1 1 calc R U . . .
Li1 Li 0.4885(5) 0.6316(4) 0.2740(4) 0.034(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P3 2.2156(16) . ?
Co1 P2 2.2823(16) . ?
Co1 P4 2.2939(16) . ?
Co1 C6 2.094(6) . ?
Co1 C8 2.087(6) . ?
Co1 C5 2.086(5) . ?
Co1 C9 2.069(5) . ?
Co1 C7 2.048(5) . ?
P3 P2 2.189(2) . ?
P3 P4 2.1925(19) . ?
P2 P1 2.233(2) . ?
P4 P1 2.219(2) . ?
P1 C1 1.898(6) . ?
O3 C33 1.425(5) . ?
O3 C34 1.434(5) . ?
O3 Li1 2.081(10) . ?
O1 C27 1.428(6) . ?
O1 C28 1.427(6) . ?
O1 Li1 2.226(9) . ?
O5 C39 1.424(6) . ?
O5 C40 1.433(6) . ?
O4 C35 1.437(6) . ?
O4 C36 1.434(6) . ?
O4 Li1 2.122(10) . ?
O2 C30 1.421(6) . ?
O2 C29 1.447(6) . ?
O2 Li1 2.028(10) . ?
O6 C41 1.419(6) . ?
O6 C42 1.418(6) . ?
N2 C31 1.474(6) . ?
N2 C37 1.485(6) . ?
N2 C43 1.488(6) . ?
N2 Li1 2.464(9) . ?
N1 C32 1.470(6) . ?
N1 C38 1.467(6) . ?
N1 C26 1.490(6) . ?
N1 Li1 2.346(10) . ?
O7 C25 1.418(7) . ?
O7 C22 1.424(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.499(6) . ?
C6 C14 1.530(7) . ?
C6 C5 1.469(7) . ?
C6 C7 1.428(7) . ?
C18 C8 1.517(7) . ?
C18 C20 1.529(7) . ?
C18 C19 1.533(7) . ?
C18 C21 1.530(7) . ?
C14 C15 1.524(7) . ?
C14 C16 1.556(7) . ?
C14 C17 1.539(7) . ?
C8 C9 1.418(7) . ?
C8 C7 1.417(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.527(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(7) . ?
C1 C3 1.529(7) . ?
C1 C2 1.534(7) . ?
C1 C4 1.534(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.512(7) . ?
C5 C10 1.553(7) . ?
C5 C9 1.437(7) . ?
C10 C12 1.529(7) . ?
C10 C11 1.531(7) . ?
C10 C13 1.538(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.519(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.501(7) . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.496(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.491(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.505(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.494(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.482(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.461(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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
P3 Co1 P2 58.22(6) . . ?
P3 Co1 P4 58.15(5) . . ?
P2 Co1 P4 78.18(6) . . ?
C6 Co1 P3 169.77(19) . . ?
C6 Co1 P2 113.79(18) . . ?
C6 Co1 P4 128.91(18) . . ?
C8 Co1 P3 117.23(18) . . ?
C8 Co1 P2 167.4(2) . . ?
C8 Co1 P4 110.01(18) . . ?
C8 Co1 C6 69.1(2) . . ?
C5 Co1 P3 131.59(18) . . ?
C5 Co1 P2 104.92(17) . . ?
C5 Co1 P4 170.06(19) . . ?
C5 Co1 C6 41.2(2) . . ?
C5 Co1 C8 68.7(2) . . ?
C9 Co1 P3 110.96(16) . . ?
C9 Co1 P2 128.5(2) . . ?
C9 Co1 P4 143.7(2) . . ?
C9 Co1 C6 68.1(2) . . ?
C9 Co1 C8 39.91(19) . . ?
C9 Co1 C5 40.5(2) . . ?
C7 Co1 P3 149.5(2) . . ?
C7 Co1 P2 148.9(2) . . ?
C7 Co1 P4 104.97(17) . . ?
C7 Co1 C6 40.31(19) . . ?
C7 Co1 C8 40.06(19) . . ?
C7 Co1 C5 67.4(2) . . ?
C7 Co1 C9 66.1(2) . . ?
P2 P3 Co1 62.42(6) . . ?
P2 P3 P4 82.39(7) . . ?
P4 P3 Co1 62.72(6) . . ?
P3 P2 Co1 59.36(5) . . ?
P3 P2 P1 92.34(7) . . ?
P1 P2 Co1 90.21(7) . . ?
P3 P4 Co1 59.14(5) . . ?
P3 P4 P1 92.64(7) . . ?
P1 P4 Co1 90.27(7) . . ?
P4 P1 P2 80.80(7) . . ?
C1 P1 P2 108.92(19) . . ?
C1 P1 P4 108.70(19) . . ?
C33 O3 C34 114.5(4) . . ?
C33 O3 Li1 119.5(4) . . ?
C34 O3 Li1 115.6(4) . . ?
C27 O1 Li1 113.1(4) . . ?
C28 O1 C27 113.0(4) . . ?
C28 O1 Li1 105.1(4) . . ?
C39 O5 C40 114.7(4) . . ?
C35 O4 Li1 104.5(4) . . ?
C36 O4 C35 113.7(4) . . ?
C36 O4 Li1 115.3(4) . . ?
C30 O2 C29 113.4(4) . . ?
C30 O2 Li1 126.0(4) . . ?
C29 O2 Li1 119.3(4) . . ?
C42 O6 C41 113.9(4) . . ?
C31 N2 C37 112.2(4) . . ?
C31 N2 C43 109.4(4) . . ?
C31 N2 Li1 101.8(4) . . ?
C37 N2 C43 108.8(4) . . ?
C37 N2 Li1 98.9(4) . . ?
C43 N2 Li1 125.3(4) . . ?
C32 N1 C26 110.6(4) . . ?
C32 N1 Li1 104.0(4) . . ?
C38 N1 C32 112.0(4) . . ?
C38 N1 C26 109.0(4) . . ?
C38 N1 Li1 116.8(4) . . ?
C26 N1 Li1 104.0(4) . . ?
C25 O7 C22 108.3(5) . . ?
N1 C32 H32A 109.1 . . ?
N1 C32 H32B 109.1 . . ?
N1 C32 C33 112.5(4) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C14 C6 Co1 131.4(4) . . ?
C5 C6 Co1 69.2(3) . . ?
C5 C6 C14 132.1(6) . . ?
C7 C6 Co1 68.1(3) . . ?
C7 C6 C14 122.8(6) . . ?
C7 C6 C5 104.7(5) . . ?
C8 C18 C20 108.5(5) . . ?
C8 C18 C19 111.3(5) . . ?
C8 C18 C21 110.8(5) . . ?
C20 C18 C19 108.9(5) . . ?
C20 C18 C21 108.7(4) . . ?
C21 C18 C19 108.5(5) . . ?
C6 C14 C16 109.6(4) . . ?
C6 C14 C17 111.3(4) . . ?
C15 C14 C6 113.9(5) . . ?
C15 C14 C16 105.7(4) . . ?
C15 C14 C17 109.9(4) . . ?
C17 C14 C16 106.0(4) . . ?
C18 C8 Co1 131.7(4) . . ?
C9 C8 Co1 69.4(3) . . ?
C9 C8 C18 126.9(6) . . ?
C7 C8 Co1 68.5(3) . . ?
C7 C8 C18 128.0(6) . . ?
C7 C8 C9 104.7(5) . . ?
N1 C38 H38A 108.6 . . ?
N1 C38 H38B 108.6 . . ?
N1 C38 C39 114.6(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
O3 C33 C32 107.6(4) . . ?
O3 C33 H33A 110.2 . . ?
O3 C33 H33B 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
O3 C34 H34A 110.4 . . ?
O3 C34 H34B 110.4 . . ?
O3 C34 C35 106.6(4) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
C3 C1 P1 115.8(4) . . ?
C3 C1 C2 108.2(5) . . ?
C3 C1 C4 108.7(5) . . ?
C2 C1 P1 107.4(4) . . ?
C2 C1 C4 109.2(5) . . ?
C4 C1 P1 107.4(4) . . ?
N2 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
N2 C31 C30 113.0(4) . . ?
H31A C31 H31B 107.8 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C6 C5 Co1 69.7(3) . . ?
C6 C5 C10 135.4(6) . . ?
C10 C5 Co1 132.4(4) . . ?
C9 C5 Co1 69.1(3) . . ?
C9 C5 C6 106.6(5) . . ?
C9 C5 C10 117.3(6) . . ?
C12 C10 C5 115.7(5) . . ?
C12 C10 C11 105.9(5) . . ?
C12 C10 C13 109.1(4) . . ?
C11 C10 C5 110.1(4) . . ?
C11 C10 C13 108.6(5) . . ?
C13 C10 C5 107.2(4) . . ?
N2 C37 H37A 109.6 . . ?
N2 C37 H37B 109.6 . . ?
N2 C37 C36 110.3(4) . . ?
H37A C37 H37B 108.1 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
O4 C35 C34 111.5(4) . . ?
O4 C35 H35A 109.3 . . ?
O4 C35 H35B 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O5 C39 C38 109.5(4) . . ?
O5 C39 H39A 109.8 . . ?
O5 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
N2 C43 H43A 108.5 . . ?
N2 C43 H43B 108.5 . . ?
N2 C43 C42 115.2(4) . . ?
H43A C43 H43B 107.5 . . ?
C42 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
Co1 C9 H9 126.0 . . ?
C8 C9 Co1 70.7(3) . . ?
C8 C9 C5 111.1(5) . . ?
C8 C9 H9 124.4 . . ?
C5 C9 Co1 70.4(3) . . ?
C5 C9 H9 124.4 . . ?
Co1 C7 H7 125.0 . . ?
C6 C7 Co1 71.6(3) . . ?
C6 C7 H7 123.6 . . ?
C8 C7 Co1 71.4(3) . . ?
C8 C7 C6 112.9(5) . . ?
C8 C7 H7 123.6 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 C40 110.6(4) . . ?
H41A C41 H41B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
O6 C42 C43 112.0(5) . . ?
O6 C42 H42A 109.2 . . ?
O6 C42 H42B 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O5 C40 C41 111.8(4) . . ?
O5 C40 H40A 109.2 . . ?
O5 C40 H40B 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
O4 C36 C37 107.5(4) . . ?
O4 C36 H36A 110.2 . . ?
O4 C36 H36B 110.2 . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C27 H27A 110.2 . . ?
O1 C27 H27B 110.2 . . ?
O1 C27 C26 107.4(4) . . ?
H27A C27 H27B 108.5 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
N1 C26 C27 111.7(4) . . ?
N1 C26 H26A 109.3 . . ?
N1 C26 H26B 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 C29 110.9(4) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C30 C31 108.9(4) . . ?
O2 C30 H30A 109.9 . . ?
O2 C30 H30B 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C29 C28 106.6(4) . . ?
O2 C29 H29A 110.4 . . ?
O2 C29 H29B 110.4 . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C25 H25A 110.1 . . ?
O7 C25 H25B 110.1 . . ?
O7 C25 C24 107.9(6) . . ?
H25A C25 H25B 108.4 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C23 C24 C25 102.2(6) . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
O7 C22 H22A 110.3 . . ?
O7 C22 H22B 110.3 . . ?
O7 C22 C23 107.1(6) . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
C22 C23 C24 105.0(6) . . ?
C22 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
O3 Li1 O1 108.6(4) . . ?
O3 Li1 O4 78.9(4) . . ?
O3 Li1 N2 101.9(4) . . ?
O3 Li1 N1 76.4(3) . . ?
O1 Li1 N2 143.9(5) . . ?
O1 Li1 N1 76.4(3) . . ?
O4 Li1 O1 90.3(3) . . ?
O4 Li1 N2 77.0(3) . . ?
O4 Li1 N1 146.2(5) . . ?
O2 Li1 O3 174.4(5) . . ?
O2 Li1 O1 77.0(3) . . ?
O2 Li1 O4 102.4(4) . . ?
O2 Li1 N2 73.2(3) . . ?
O2 Li1 N1 104.4(4) . . ?
N1 Li1 N2 130.6(4) . . ?

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 C6 C14 C15 32.8(7) . . . . ?
Co1 C6 C14 C16 -85.4(6) . . . . ?
Co1 C6 C14 C17 157.6(5) . . . . ?
Co1 C6 C5 C10 -130.4(6) . . . . ?
Co1 C6 C5 C9 59.5(3) . . . . ?
Co1 C6 C7 C8 -59.7(4) . . . . ?
Co1 C8 C9 C5 -59.0(3) . . . . ?
Co1 C8 C7 C6 59.8(4) . . . . ?
Co1 C5 C10 C12 -72.4(7) . . . . ?
Co1 C5 C10 C11 47.6(7) . . . . ?
Co1 C5 C10 C13 165.6(5) . . . . ?
Co1 C5 C9 C8 59.2(4) . . . . ?
P2 P1 C1 C3 -26.3(5) . . . . ?
P2 P1 C1 C2 94.7(4) . . . . ?
P2 P1 C1 C4 -147.9(3) . . . . ?
P4 P1 C1 C3 60.1(4) . . . . ?
P4 P1 C1 C2 -178.9(3) . . . . ?
P4 P1 C1 C4 -61.5(4) . . . . ?
O3 C34 C35 O4 47.2(5) . . . . ?
O1 C27 C26 N1 60.2(5) . . . . ?
O1 C28 C29 O2 46.1(6) . . . . ?
O6 C41 C40 O5 72.8(5) . . . . ?
N2 C31 C30 O2 38.9(6) . . . . ?
N2 C37 C36 O4 63.9(5) . . . . ?
N2 C43 C42 O6 -63.4(6) . . . . ?
N1 C32 C33 O3 50.1(5) . . . . ?
N1 C38 C39 O5 -85.2(5) . . . . ?
O7 C25 C24 C23 -24.2(7) . . . . ?
O7 C22 C23 C24 -26.9(8) . . . . ?
C32 N1 C38 C39 65.9(6) . . . . ?
C32 N1 C26 C27 -156.6(5) . . . . ?
C6 C5 C10 C12 32.5(8) . . . . ?
C6 C5 C10 C11 152.5(6) . . . . ?
C6 C5 C10 C13 -89.5(7) . . . . ?
C6 C5 C9 Co1 -59.9(3) . . . . ?
C6 C5 C9 C8 -0.7(5) . . . . ?
C18 C8 C9 Co1 -127.3(5) . . . . ?
C18 C8 C9 C5 173.7(5) . . . . ?
C18 C8 C7 Co1 126.8(5) . . . . ?
C18 C8 C7 C6 -173.4(5) . . . . ?
C14 C6 C5 Co1 127.5(6) . . . . ?
C14 C6 C5 C10 -2.9(10) . . . . ?
C14 C6 C5 C9 -173.0(5) . . . . ?
C14 C6 C7 Co1 -126.0(5) . . . . ?
C14 C6 C7 C8 174.3(5) . . . . ?
C38 N1 C32 C33 -169.7(4) . . . . ?
C38 N1 C26 C27 79.8(5) . . . . ?
C33 O3 C34 C35 126.7(4) . . . . ?
C34 O3 C33 C32 -175.0(4) . . . . ?
C31 N2 C37 C36 -156.2(4) . . . . ?
C31 N2 C43 C42 89.0(5) . . . . ?
C5 C6 C14 C15 -66.3(7) . . . . ?
C5 C6 C14 C16 175.6(5) . . . . ?
C5 C6 C14 C17 58.6(7) . . . . ?
C5 C6 C7 Co1 59.9(3) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C10 C5 C9 Co1 128.0(4) . . . . ?
C10 C5 C9 C8 -172.9(4) . . . . ?
C37 N2 C31 C30 60.8(5) . . . . ?
C37 N2 C43 C42 -148.1(5) . . . . ?
C35 O4 C36 C37 -161.3(4) . . . . ?
C39 O5 C40 C41 -84.1(5) . . . . ?
C43 N2 C31 C30 -178.3(4) . . . . ?
C43 N2 C37 C36 82.7(5) . . . . ?
C9 C8 C7 Co1 -60.4(3) . . . . ?
C9 C8 C7 C6 -0.6(6) . . . . ?
C9 C5 C10 C12 -158.3(4) . . . . ?
C9 C5 C10 C11 -38.2(6) . . . . ?
C9 C5 C10 C13 79.7(5) . . . . ?
C7 C6 C14 C15 121.4(5) . . . . ?
C7 C6 C14 C16 3.3(7) . . . . ?
C7 C6 C14 C17 -113.7(5) . . . . ?
C7 C6 C5 Co1 -59.2(3) . . . . ?
C7 C6 C5 C10 170.4(5) . . . . ?
C7 C6 C5 C9 0.3(5) . . . . ?
C7 C8 C9 Co1 59.8(3) . . . . ?
C7 C8 C9 C5 0.8(5) . . . . ?
C41 O6 C42 C43 -173.6(4) . . . . ?
C42 O6 C41 C40 -155.4(4) . . . . ?
C40 O5 C39 C38 170.3(4) . . . . ?
C36 O4 C35 C34 74.8(5) . . . . ?
C27 O1 C28 C29 75.0(5) . . . . ?
C26 N1 C32 C33 68.5(5) . . . . ?
C26 N1 C38 C39 -171.3(4) . . . . ?
C28 O1 C27 C26 -161.0(4) . . . . ?
C30 O2 C29 C28 148.5(4) . . . . ?
C29 O2 C30 C31 -176.3(4) . . . . ?
C20 C18 C8 Co1 -171.0(5) . . . . ?
C20 C18 C8 C9 -76.5(6) . . . . ?
C20 C18 C8 C7 94.9(6) . . . . ?
C19 C18 C8 Co1 -51.2(7) . . . . ?
C19 C18 C8 C9 43.3(7) . . . . ?
C19 C18 C8 C7 -145.3(5) . . . . ?
C21 C18 C8 Co1 69.8(7) . . . . ?
C21 C18 C8 C9 164.3(5) . . . . ?
C21 C18 C8 C7 -24.4(8) . . . . ?
C25 O7 C22 C23 11.6(8) . . . . ?
C25 C24 C23 C22 30.5(8) . . . . ?
C22 O7 C25 C24 8.3(7) . . . . ?
Li1 O3 C33 C32 -31.5(6) . . . . ?
Li1 O3 C34 C35 -18.2(5) . . . . ?
Li1 O1 C27 C26 -41.7(5) . . . . ?
Li1 O1 C28 C29 -48.9(5) . . . . ?
Li1 O4 C35 C34 -51.8(5) . . . . ?
Li1 O4 C36 C37 -40.7(5) . . . . ?
Li1 O2 C30 C31 -9.2(7) . . . . ?
Li1 O2 C29 C28 -19.6(6) . . . . ?
Li1 N2 C31 C30 -44.0(5) . . . . ?
Li1 N2 C37 C36 -49.4(5) . . . . ?
Li1 N2 C43 C42 -32.0(7) . . . . ?
Li1 N1 C32 C33 -42.6(5) . . . . ?
Li1 N1 C38 C39 -53.9(6) . . . . ?
Li1 N1 C26 C27 -45.5(5) . . . . ?
_vrf_THETM01_op_abs_ana          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was a thin needle, which was very weakly 
diffracting (I/sigma below 3) at higher resolutions. Therefore, no
reflections above a resolution of 1.2 A were used for structure 
refinement. Several attempts (different solvents and crystallisation
methods) were undertaken to obtain bigger and better crystals, however
none of these attempts were successful.    
;
_vrf_PLAT088_op_abs_ana          
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.62 Note  
RESPONSE: The poor data/parameter ratio can be explained by the low 
quality of the measured crystal.  
;
_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 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mp_twin_837_abs_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1984452'
loop_
_audit_author_name
_audit_author_address
'Dr. Michael Seidl'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H91 Co2 Li O3 P8, 0.5(C5 H12), 0.25(C4 H8 O)'
_chemical_formula_sum            'C53.50 H99 Co2 Li O3.25 P8'
_chemical_formula_weight         1166.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H96Co2LiO3.5P8
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.947(3)
_cell_length_b                   15.5710(12)
_cell_length_c                   12.6636(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.670(8)
_cell_angle_gamma                90
_cell_volume                     6296.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4268
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.0260
_cell_measurement_theta_min      3.5380
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 16 -12 0.0545
-2 -17 12 0.0437
-44 -4 -2 0.1477
29 15 -7 0.1173
41 -4 7 0.1488
-4 14 14 0.0429
3 -14 -14 0.0712
-43 5 -3 0.1508
36 -11 -5 0.1275
-3 -1 18 0.0374
18 1 -16 0.0657
24 0 -15 0.0688
0 -13 14 0.0342
-1 -21 5 0.0547
1 7 17 0.0363
1 -8 -17 0.0612

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.096
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
-0.1993 15.9717 -11.9826 0.5200 -0.7956 -0.2791
-1.7908 -16.9705 12.0044 -0.5633 0.8220 0.2409
-44.0012 -3.9886 -1.5154 -0.1912 0.2688 -0.9434
28.5243 14.9721 -7.3036 0.5425 -0.7411 0.4168
40.6759 -3.9977 6.5455 -0.0828 0.1034 0.9930
-3.7129 14.0117 14.0227 0.8278 0.5742 0.1289
2.7063 -14.0114 -14.0117 -0.8275 -0.5668 -0.1499
-43.1052 5.0035 -2.5240 0.1882 0.1059 -0.9744
35.9772 -11.0091 -5.3877 -0.5704 -0.3895 0.7002
-2.7511 -0.9725 18.0071 0.2300 0.9462 0.2744
17.6537 0.9715 -16.1730 -0.2047 -0.9542 0.0740
23.6183 -0.0280 -15.2396 -0.2354 -0.9355 0.2206
-0.0668 -12.9707 13.9829 -0.3580 0.8640 0.2995
-1.0105 -20.9781 5.0048 -0.8452 0.5076 0.1435
1.1879 7.0196 16.9652 0.5646 0.7727 0.3106
0.8485 -8.0194 -16.9875 -0.6091 -0.7759 -0.2645

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1458
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19403
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.156
_diffrn_reflns_theta_max         25.156
_diffrn_reflns_theta_min         3.242
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5096
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  13.00   0.25   40.00    --  -19.91 -77.00-150.00  444
  2  ω    -51.00  54.00   0.25   40.00    --  -19.91  57.00  60.00  420
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0001553000
_diffrn_orient_matrix_UB_12      0.0439042000
_diffrn_orient_matrix_UB_13      0.0151227000
_diffrn_orient_matrix_UB_21      -0.0067969000
_diffrn_orient_matrix_UB_22      -0.0117325000
_diffrn_orient_matrix_UB_23      0.0508739000
_diffrn_orient_matrix_UB_31      0.0211283000
_diffrn_orient_matrix_UB_32      -0.0034971000
_diffrn_orient_matrix_UB_33      0.0182782000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9021
_reflns_number_total             19403
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         19403
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      0.882
_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)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5027(12)
 0.4973(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O5-C57 = O5-C60
 1.45 with sigma of 0.01
 C55-C56 = C52-C53 = C54-C55 = C54-C53
 1.55 with sigma of 0.02
 C58-C57 = C59-C58 = C60-C59
 1.5 with sigma of 0.02
 C60-C57
 2.3 with sigma of 0.02
 O5-C58 \\sim O5-C59
 with sigma of 0.04
 C56-C54 \\sim C54-C52
 with sigma of 0.04
 C58-C60 \\sim C57-C59
 with sigma of 0.04
 C17B-C14 \\sim C17A-C14 \\sim C15-C14 \\sim C16A-C14 \\sim C16B-C14
 with sigma of 0.02
 C49B-C48 \\sim C49A-C48 \\sim C50B-C49B \\sim C50A-C49A \\sim C50A-C51 \\sim
C50B-C51
 with sigma of 0.02
 C46B-C47B \\sim C46A-C47A \\sim C46B-C45 \\sim C46A-C45 \\sim C45-C44
 with sigma of 0.02
 O3-C47A \\sim O3-C47B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C54 \\sim C56 \\sim C55 \\sim C53 \\sim C52: within 1.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.8A
O5 \\sim C60 \\sim C57 \\sim C58 \\sim C59: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
C16A \\sim C14 \\sim C16B \\sim C4 \\sim C17B \\sim C17A: within 1.9A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.9A
C50A \\sim C50B \\sim C49A \\sim C49B \\sim C48 \\sim C51: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C47A \\sim C47B \\sim C46B \\sim C46A \\sim C45 \\sim C44 \\sim O3: within 1.8A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.8A
5. Others
 Fixed Sof: H48A(0.5) H48B(0.5) H48C(0.5) H48D(0.5) C47A(0.4) H47A(0.4)
 H47B(0.4) H51A(0.5) H51B(0.5) H51C(0.5) H51D(0.5) C49A(0.5) H49A(0.5)
 H49B(0.5) H45A(0.4) H45B(0.4) H45C(0.6) H45D(0.6) C46A(0.4) H46A(0.4)
 H46B(0.4) C50A(0.5) H50A(0.5) H50B(0.5) C16B(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C17B(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C17A(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C54(0.5) H54A(0.5)
 H54B(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C50B(0.5)
 H50C(0.5) H50D(0.5) C49B(0.5) H49C(0.5) H49D(0.5) C47B(0.6) H47C(0.6)
 H47D(0.6) C46B(0.6) H46C(0.6) H46D(0.6) O5(0.25) C57(0.25) H57A(0.25)
 H57B(0.25) C58(0.25) H58A(0.25) H58B(0.25) C59(0.25) H59A(0.25) H59B(0.25)
 C60(0.25) H60A(0.25) H60B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C43(H43A,H43B), C41(H41A,H41B), C44(H44A,H44B), C42(H42A,
 H42B), C48(H48A,H48B), C48(H48C,H48D), C47A(H47A,H47B), C51(H51A,H51B),
 C51(H51C,H51D), C49A(H49A,H49B), C45(H45A,H45B), C45(H45C,H45D), C46A(H46A,
 H46B), C50A(H50A,H50B), C54(H54A,H54B), C55(H55A,H55B), C53(H53A,H53B),
 C50B(H50C,H50D), C49B(H49C,H49D), C47B(H47C,H47D), C46B(H46C,H46D), C57(H57A,
 H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C22(H22), C20(H20)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C12(H12A,H12B,
 H12C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C13(H13A,H13B,H13C), C29(H29A,
 H29B,H29C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C11(H11A,H11B,H11C),
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C36(H36A,H36B,H36C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C15(H15A,H15B,
 H15C), C16B(H16A,H16B,H16C), C17B(H17A,H17B,H17C), C17A(H17D,H17E,H17F),
 C16A(H16D,H16E,H16F), C56(H56A,H56B,H56C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35364(3) 0.52238(6) 0.42232(8) 0.0313(3) Uani 1 1 d . . . . .
Co2 Co 0.14522(3) 0.51295(6) 0.43124(8) 0.0308(3) Uani 1 1 d . . . . .
P3 P 0.30820(6) 0.50457(14) 0.55417(17) 0.0364(5) Uani 1 1 d . . . . .
P4 P 0.24991(6) 0.57735(12) 0.52327(15) 0.0345(5) Uani 1 1 d . . . . .
P1 P 0.29894(6) 0.52337(14) 0.30739(16) 0.0350(5) Uani 1 1 d . . . . .
P2 P 0.30310(6) 0.41895(13) 0.42016(18) 0.0380(5) Uani 1 1 d . . . . .
P5 P 0.19504(6) 0.50010(14) 0.56096(16) 0.0371(5) Uani 1 1 d . . . . .
P6 P 0.19739(6) 0.41216(13) 0.42990(19) 0.0401(6) Uani 1 1 d . . . . .
P8 P 0.24599(6) 0.60656(12) 0.35607(15) 0.0361(5) Uani 1 1 d . . . . .
P7 P 0.19531(6) 0.51323(14) 0.31237(16) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.25116(18) 0.3241(3) 0.1395(4) 0.0566(15) Uani 1 1 d . . . . .
C5 C 0.4042(2) 0.5838(5) 0.4920(6) 0.0325(19) Uani 1 1 d . . . . .
H5 H 0.402584 0.618212 0.553725 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0990(2) 0.6005(5) 0.3839(6) 0.0327(19) Uani 1 1 d . . . . .
C2 C 0.4108(2) 0.4672(5) 0.3831(6) 0.0333(19) Uani 1 1 d . . . . .
O3 O 0.2257(2) 0.4917(5) 0.0250(5) 0.084(2) Uani 1 1 d D U . . .
O2 O 0.3150(2) 0.4407(4) 0.0455(5) 0.0732(19) Uani 1 1 d . . . . .
C3 C 0.4027(2) 0.5424(5) 0.3244(6) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.399824 0.544167 0.249572 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0888(2) 0.4922(5) 0.5084(6) 0.0335(19) Uani 1 1 d . . . . .
C22 C 0.0963(2) 0.5834(5) 0.4902(6) 0.0303(18) Uani 1 1 d . . . . .
H22 H 0.098931 0.625370 0.544489 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3993(2) 0.6148(5) 0.3903(7) 0.0347(19) Uani 1 1 d . U . . .
C1 C 0.41207(19) 0.4912(5) 0.4930(5) 0.0289(17) Uani 1 1 d . . . . .
C19 C 0.08661(19) 0.4548(5) 0.4049(7) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.0932(2) 0.5219(5) 0.3291(6) 0.0343(19) Uani 1 1 d . . . . .
H20 H 0.093635 0.514685 0.254689 0.041 Uiso 1 1 calc R U . . .
C38 C 0.2833(3) 0.7367(6) 0.5787(8) 0.065(3) Uani 1 1 d . . . . .
H38A H 0.310838 0.709216 0.582865 0.097 Uiso 1 1 calc R U . . .
H38B H 0.283345 0.787480 0.624467 0.097 Uiso 1 1 calc R U . . .
H38C H 0.276894 0.754125 0.505573 0.097 Uiso 1 1 calc R U . . .
C7 C 0.4683(3) 0.4084(6) 0.5907(7) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.487532 0.453109 0.567336 0.094 Uiso 1 1 calc R U . . .
H7B H 0.468254 0.360545 0.540367 0.094 Uiso 1 1 calc R U . . .
H7C H 0.477419 0.387726 0.660703 0.094 Uiso 1 1 calc R U . . .
C27 C 0.0765(3) 0.3621(5) 0.3609(8) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.0812(2) 0.5338(5) 0.7002(6) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.060319 0.577493 0.680556 0.066 Uiso 1 1 calc R U . . .
H24B H 0.109230 0.559449 0.700454 0.066 Uiso 1 1 calc R U . . .
H24C H 0.075549 0.511703 0.770845 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4088(3) 0.2997(5) 0.3834(8) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.416974 0.249490 0.342198 0.090 Uiso 1 1 calc R U . . .
H12B H 0.378455 0.298821 0.392811 0.090 Uiso 1 1 calc R U . . .
H12C H 0.423258 0.298325 0.452721 0.090 Uiso 1 1 calc R U . . .
C30 C 0.0975(3) 0.3485(6) 0.2572(8) 0.068(3) Uani 1 1 d . . . . .
H30A H 0.088048 0.392507 0.206663 0.102 Uiso 1 1 calc R U . . .
H30B H 0.090257 0.291488 0.229421 0.102 Uiso 1 1 calc R U . . .
H30C H 0.127953 0.352561 0.268181 0.102 Uiso 1 1 calc R U . . .
C34 C 0.1124(3) 0.6813(6) 0.2137(8) 0.069(3) Uani 1 1 d . . . . .
H34A H 0.115787 0.738811 0.183640 0.104 Uiso 1 1 calc R U . . .
H34B H 0.090184 0.650667 0.174311 0.104 Uiso 1 1 calc R U . . .
H34C H 0.138748 0.649517 0.209044 0.104 Uiso 1 1 calc R U . . .
C10 C 0.4210(2) 0.3831(5) 0.3240(7) 0.041(2) Uani 1 1 d . . . . .
C31 C 0.1005(2) 0.6893(5) 0.3315(7) 0.042(2) Uani 1 1 d . . . . .
C35 C 0.2498(2) 0.6730(5) 0.6150(6) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.0789(2) 0.4589(5) 0.6190(6) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.4680(2) 0.3836(6) 0.3039(7) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.483668 0.377932 0.371209 0.087 Uiso 1 1 calc R U . . .
H13B H 0.475578 0.437761 0.269905 0.087 Uiso 1 1 calc R U . . .
H13C H 0.474884 0.335476 0.257629 0.087 Uiso 1 1 calc R U . . .
C29 C 0.0903(3) 0.2885(5) 0.4359(9) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.120265 0.294228 0.453649 0.099 Uiso 1 1 calc R U . . .
H29B H 0.085215 0.233153 0.400888 0.099 Uiso 1 1 calc R U . . .
H29C H 0.074323 0.291280 0.500622 0.099 Uiso 1 1 calc R U . . .
C28 C 0.0293(2) 0.3593(6) 0.3389(8) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.014663 0.364844 0.405574 0.092 Uiso 1 1 calc R U . . .
H28B H 0.021737 0.304487 0.305376 0.092 Uiso 1 1 calc R U . . .
H28C H 0.021114 0.406662 0.291761 0.092 Uiso 1 1 calc R U . . .
C26 C 0.0345(2) 0.4225(6) 0.6196(7) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.028156 0.403513 0.691118 0.073 Uiso 1 1 calc R U . . .
H26B H 0.032413 0.373500 0.571044 0.073 Uiso 1 1 calc R U . . .
H26C H 0.014513 0.466936 0.596815 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3977(3) 0.3810(6) 0.2171(7) 0.058(3) Uani 1 1 d . . . . .
H11A H 0.403636 0.326757 0.181249 0.087 Uiso 1 1 calc R U . . .
H11B H 0.406882 0.429125 0.173761 0.087 Uiso 1 1 calc R U . . .
H11C H 0.367494 0.385629 0.227828 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4235(2) 0.5077(6) 0.6902(6) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.395985 0.535080 0.694283 0.083 Uiso 1 1 calc R U . . .
H9B H 0.444972 0.551889 0.681039 0.083 Uiso 1 1 calc R U . . .
H9C H 0.429636 0.475790 0.755536 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3926(3) 0.3712(6) 0.6244(7) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.404630 0.337471 0.683101 0.084 Uiso 1 1 calc R U . . .
H8B H 0.388135 0.334058 0.562630 0.084 Uiso 1 1 calc R U . . .
H8C H 0.365729 0.395577 0.644983 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1096(3) 0.3911(6) 0.6626(8) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.137035 0.417495 0.676191 0.083 Uiso 1 1 calc R U . . .
H25B H 0.112169 0.344673 0.610952 0.083 Uiso 1 1 calc R U . . .
H25C H 0.099087 0.367635 0.728670 0.083 Uiso 1 1 calc R U . . .
C36 C 0.2592(3) 0.6434(6) 0.7264(7) 0.073(3) Uani 1 1 d . . . . .
H36A H 0.239964 0.596987 0.744386 0.110 Uiso 1 1 calc R U . . .
H36B H 0.255628 0.691589 0.775190 0.110 Uiso 1 1 calc R U . . .
H36C H 0.288100 0.622557 0.732185 0.110 Uiso 1 1 calc R U . . .
C32 C 0.1326(3) 0.7460(6) 0.3847(8) 0.070(3) Uani 1 1 d . . . . .
H32A H 0.159277 0.715132 0.391418 0.105 Uiso 1 1 calc R U . . .
H32B H 0.123184 0.761832 0.455014 0.105 Uiso 1 1 calc R U . . .
H32C H 0.136302 0.797961 0.342391 0.105 Uiso 1 1 calc R U . . .
C6 C 0.4235(2) 0.4460(6) 0.5963(7) 0.045(2) Uani 1 1 d . . . . .
C40 C 0.2103(3) 0.2903(7) 0.1489(8) 0.070(3) Uani 1 1 d . . . . .
H40A H 0.200345 0.265620 0.080676 0.084 Uiso 1 1 calc R U . . .
H40B H 0.190702 0.336151 0.169349 0.084 Uiso 1 1 calc R U . . .
C33 C 0.0576(3) 0.7278(6) 0.3337(9) 0.070(3) Uani 1 1 d . . . . .
H33A H 0.058479 0.786669 0.306346 0.105 Uiso 1 1 calc R U . . .
H33B H 0.048069 0.728680 0.406561 0.105 Uiso 1 1 calc R U . . .
H33C H 0.038233 0.693460 0.289737 0.105 Uiso 1 1 calc R U . . .
C43 C 0.2797(3) 0.2544(7) 0.1753(10) 0.080(3) Uani 1 1 d . . . . .
H43A H 0.287890 0.218140 0.115136 0.096 Uiso 1 1 calc R U . . .
H43B H 0.305347 0.278228 0.210157 0.096 Uiso 1 1 calc R U . . .
C41 C 0.2125(4) 0.2217(7) 0.2324(10) 0.084(3) Uani 1 1 d . . . . .
H41A H 0.199739 0.241844 0.298250 0.101 Uiso 1 1 calc R U . . .
H41B H 0.197801 0.169065 0.207840 0.101 Uiso 1 1 calc R U . . .
C37 C 0.2073(3) 0.7138(6) 0.6115(8) 0.070(3) Uani 1 1 d . . . . .
H37A H 0.199979 0.730803 0.538800 0.105 Uiso 1 1 calc R U . . .
H37B H 0.207576 0.764651 0.657133 0.105 Uiso 1 1 calc R U . . .
H37C H 0.186568 0.672658 0.636379 0.105 Uiso 1 1 calc R U . . .
C44 C 0.1960(4) 0.5612(7) 0.0275(9) 0.091(3) Uani 1 1 d D U . . .
H44A H 0.201421 0.604145 -0.028060 0.109 Uiso 1 1 calc R U . . .
H44B H 0.196744 0.590085 0.097228 0.109 Uiso 1 1 calc R U . . .
C42 C 0.2559(4) 0.2059(8) 0.2489(10) 0.112(4) Uani 1 1 d . . . . .
H42A H 0.261567 0.143898 0.239844 0.134 Uiso 1 1 calc R U . . .
H42B H 0.264383 0.222166 0.321971 0.134 Uiso 1 1 calc R U . . .
C48 C 0.3293(3) 0.3707(7) -0.0198(8) 0.083(3) Uani 1 1 d D U . . .
H48A H 0.305111 0.342115 -0.055432 0.100 Uiso 0.5 1 calc R U P A 1
H48B H 0.344387 0.327692 0.024597 0.100 Uiso 0.5 1 calc R U P A 1
H48C H 0.306442 0.329883 -0.037671 0.100 Uiso 0.5 1 calc R U P B 2
H48D H 0.352960 0.339349 0.014714 0.100 Uiso 0.5 1 calc R U P B 2
C47A C 0.2007(10) 0.437(3) -0.053(3) 0.096(7) Uani 0.4 1 d D U P C 1
H47A H 0.214430 0.380768 -0.059130 0.115 Uiso 0.4 1 calc R U P C 1
H47B H 0.201359 0.465317 -0.123476 0.115 Uiso 0.4 1 calc R U P C 1
C51 C 0.3315(3) 0.5203(6) 0.0094(8) 0.078(3) Uani 1 1 d D U . . .
H51A H 0.358121 0.535401 0.047012 0.094 Uiso 0.5 1 calc R U P D 1
H51B H 0.311256 0.567907 0.015857 0.094 Uiso 0.5 1 calc R U P D 1
H51C H 0.345547 0.550986 0.069050 0.094 Uiso 0.5 1 calc R U P E 2
H51D H 0.308550 0.556935 -0.019075 0.094 Uiso 0.5 1 calc R U P E 2
C49A C 0.3580(9) 0.4066(14) -0.100(2) 0.089(7) Uani 0.5 1 d D U P F 1
H49A H 0.355270 0.376624 -0.169068 0.106 Uiso 0.5 1 calc R U P F 1
H49B H 0.387609 0.407273 -0.075262 0.106 Uiso 0.5 1 calc R U P F 1
Li1 Li 0.2655(5) 0.4462(11) 0.1295(13) 0.069(4) Uani 1 1 d . . . . .
C45 C 0.1541(4) 0.5161(8) 0.0069(9) 0.092(3) Uani 1 1 d D U . . .
H45A H 0.137694 0.520626 0.071867 0.110 Uiso 0.4 1 calc R U P G 1
H45B H 0.138583 0.548323 -0.049182 0.110 Uiso 0.4 1 calc R U P G 1
H45C H 0.132151 0.556506 -0.019045 0.110 Uiso 0.6 1 calc R U P H 2
H45D H 0.144341 0.486053 0.070564 0.110 Uiso 0.6 1 calc R U P H 2
C46A C 0.1550(10) 0.4234(15) -0.025(3) 0.103(8) Uani 0.4 1 d D U P C 1
H46A H 0.136214 0.409319 -0.086227 0.123 Uiso 0.4 1 calc R U P C 1
H46B H 0.151102 0.382722 0.033960 0.123 Uiso 0.4 1 calc R U P C 1
C50A C 0.3382(8) 0.4968(14) -0.1029(14) 0.081(6) Uani 0.5 1 d D U P F 1
H50A H 0.357124 0.538508 -0.136193 0.097 Uiso 0.5 1 calc R U P F 1
H50B H 0.311189 0.496124 -0.143430 0.097 Uiso 0.5 1 calc R U P F 1
C15 C 0.4398(3) 0.7404(6) 0.3327(11) 0.096(4) Uani 1 1 d D . . . .
H15A H 0.457588 0.732818 0.396428 0.145 Uiso 1 1 calc R U . . .
H15B H 0.438733 0.801421 0.313839 0.145 Uiso 1 1 calc R U . . .
H15C H 0.451450 0.707571 0.274458 0.145 Uiso 1 1 calc R U . . .
C14 C 0.3959(2) 0.7086(5) 0.3536(7) 0.055(2) Uani 1 1 d D U . . .
C16B C 0.3621(5) 0.7565(11) 0.4079(17) 0.064(4) Uani 0.5 1 d D U P I 2
H16A H 0.335556 0.725212 0.399044 0.096 Uiso 0.5 1 calc R U P I 2
H16B H 0.359068 0.813879 0.376922 0.096 Uiso 0.5 1 calc R U P I 2
H16C H 0.369369 0.761626 0.483355 0.096 Uiso 0.5 1 calc R U P I 2
C17B C 0.3814(6) 0.7059(11) 0.2305(13) 0.058(4) Uani 0.5 1 d D U P I 2
H17A H 0.405024 0.688193 0.187938 0.088 Uiso 0.5 1 calc R U P I 2
H17B H 0.371903 0.763095 0.208140 0.088 Uiso 0.5 1 calc R U P I 2
H17C H 0.358385 0.664741 0.220661 0.088 Uiso 0.5 1 calc R U P I 2
C17A C 0.3584(5) 0.7256(11) 0.2826(16) 0.060(4) Uani 0.5 1 d D U P I 1
H17D H 0.362539 0.698969 0.213536 0.090 Uiso 0.5 1 calc R U P I 1
H17E H 0.354742 0.787680 0.273671 0.090 Uiso 0.5 1 calc R U P I 1
H17F H 0.333394 0.701215 0.314161 0.090 Uiso 0.5 1 calc R U P I 1
C16A C 0.3933(5) 0.7676(9) 0.4570(13) 0.055(4) Uani 0.5 1 d D U P I 1
H16D H 0.370737 0.746860 0.501101 0.082 Uiso 0.5 1 calc R U P I 1
H16E H 0.387598 0.827128 0.435847 0.082 Uiso 0.5 1 calc R U P I 1
H16F H 0.419974 0.764966 0.497071 0.082 Uiso 0.5 1 calc R U P I 1
C54 C 0.4866(10) 0.5051(18) -0.011(3) 0.133(8) Uani 0.5 1 d D U P J -1
H54A H 0.468907 0.519119 -0.074126 0.160 Uiso 0.5 1 calc R U P J -1
H54B H 0.515720 0.515800 -0.032688 0.160 Uiso 0.5 1 calc R U P J -1
C56 C 0.5107(12) 0.647(3) 0.053(3) 0.142(12) Uani 0.5 1 d D U P J -1
H56A H 0.538563 0.622839 0.069050 0.213 Uiso 0.5 1 calc R U P J -1
H56B H 0.504547 0.691944 0.103862 0.213 Uiso 0.5 1 calc R U P J -1
H56C H 0.509922 0.670518 -0.018594 0.213 Uiso 0.5 1 calc R U P J -1
C55 C 0.4787(10) 0.577(2) 0.060(3) 0.142(9) Uani 0.5 1 d D U P J -1
H55A H 0.478466 0.555421 0.133625 0.171 Uiso 0.5 1 calc R U P J -1
H55B H 0.450679 0.601154 0.042756 0.171 Uiso 0.5 1 calc R U P J -1
C53 C 0.4845(10) 0.412(2) -0.007(2) 0.132(8) Uani 0.5 1 d D U P J -1
H53A H 0.454632 0.394907 -0.010339 0.159 Uiso 0.5 1 calc R U P J -1
H53B H 0.496104 0.393044 0.062649 0.159 Uiso 0.5 1 calc R U P J -1
C52 C 0.5064(9) 0.3626(18) -0.0897(19) 0.085(8) Uani 0.5 1 d D U P J -1
H52A H 0.487136 0.320127 -0.121350 0.127 Uiso 0.5 1 calc R U P J -1
H52B H 0.530712 0.333106 -0.057806 0.127 Uiso 0.5 1 calc R U P J -1
H52C H 0.515642 0.402128 -0.144490 0.127 Uiso 0.5 1 calc R U P J -1
C50B C 0.3619(8) 0.5033(14) -0.074(2) 0.084(6) Uani 0.5 1 d D U P F 2
H50C H 0.390729 0.495308 -0.044541 0.100 Uiso 0.5 1 calc R U P F 2
H50D H 0.361721 0.548952 -0.128305 0.100 Uiso 0.5 1 calc R U P F 2
C49B C 0.3430(10) 0.4197(16) -0.116(2) 0.098(7) Uani 0.5 1 d D U P F 2
H49C H 0.318719 0.431472 -0.163796 0.118 Uiso 0.5 1 calc R U P F 2
H49D H 0.363989 0.386383 -0.154349 0.118 Uiso 0.5 1 calc R U P F 2
C47B C 0.2152(5) 0.4399(18) -0.0695(16) 0.075(5) Uani 0.6 1 d D U P C 2
H47C H 0.222712 0.378836 -0.058666 0.090 Uiso 0.6 1 calc R U P C 2
H47D H 0.229471 0.461980 -0.132353 0.090 Uiso 0.6 1 calc R U P C 2
C46B C 0.1671(5) 0.4519(12) -0.0807(13) 0.074(5) Uani 0.6 1 d D U P C 2
H46C H 0.152757 0.396119 -0.071750 0.089 Uiso 0.6 1 calc R U P C 2
H46D H 0.159412 0.474934 -0.151473 0.089 Uiso 0.6 1 calc R U P C 2
O5 O 0.0104(9) 0.389(2) -0.012(3) 0.127(10) Uani 0.25 1 d D U P K -1
C57 C 0.0376(11) 0.462(2) 0.005(4) 0.127(11) Uani 0.25 1 d D U P K -1
H57A H 0.063024 0.455551 -0.036859 0.153 Uiso 0.25 1 calc R U P K -1
H57B H 0.046393 0.464706 0.080867 0.153 Uiso 0.25 1 calc R U P K -1
C58 C 0.0147(13) 0.545(2) -0.026(5) 0.132(11) Uani 0.25 1 d D U P K -1
H58A H 0.012326 0.585073 0.033592 0.159 Uiso 0.25 1 calc R U P K -1
H58B H 0.027772 0.574003 -0.086454 0.159 Uiso 0.25 1 calc R U P K -1
C59 C -0.0257(11) 0.505(3) -0.057(5) 0.134(11) Uani 0.25 1 d D U P K -1
H59A H -0.040869 0.539912 -0.110716 0.161 Uiso 0.25 1 calc R U P K -1
H59B H -0.043582 0.498682 0.005542 0.161 Uiso 0.25 1 calc R U P K -1
C60 C -0.0141(13) 0.417(3) -0.101(3) 0.134(11) Uani 0.25 1 d D U P K -1
H60A H -0.038917 0.379719 -0.115044 0.161 Uiso 0.25 1 calc R U P K -1
H60B H 0.002501 0.421070 -0.165930 0.161 Uiso 0.25 1 calc R U P K -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P3 2.261(2) . ?
Co1 P1 2.241(2) . ?
Co1 P2 2.280(2) . ?
Co1 C5 2.053(7) . ?
Co1 C2 2.090(7) . ?
Co1 C3 2.049(7) . ?
Co1 C4 2.096(7) . ?
Co1 C1 2.103(6) . ?
Co2 P5 2.263(2) . ?
Co2 P6 2.290(2) . ?
Co2 P7 2.229(2) . ?
Co2 C21 2.085(7) . ?
Co2 C18 2.101(7) . ?
Co2 C22 2.068(7) . ?
Co2 C19 2.098(7) . ?
Co2 C20 2.080(7) . ?
P3 P4 2.205(3) . ?
P3 P2 2.161(3) . ?
P4 P5 2.190(3) . ?
P4 P8 2.166(3) . ?
P4 C35 1.888(7) . ?
P1 P2 2.165(3) . ?
P1 P8 2.232(3) . ?
P1 Li1 2.742(16) . ?
P5 P6 2.155(3) . ?
P6 P7 2.166(3) . ?
P8 P7 2.233(3) . ?
O1 C40 1.415(10) . ?
O1 C43 1.481(11) . ?
O1 Li1 1.961(18) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(10) . ?
C5 C1 1.463(10) . ?
C21 C22 1.378(10) . ?
C21 C20 1.417(10) . ?
C21 C31 1.534(10) . ?
C2 C3 1.407(10) . ?
C2 C1 1.441(10) . ?
C2 C10 1.548(10) . ?
O3 C44 1.443(11) . ?
O3 C47A 1.51(2) . ?
O3 Li1 1.942(18) . ?
O3 C47B 1.474(16) . ?
O2 C48 1.451(11) . ?
O2 C51 1.427(10) . ?
O2 Li1 1.931(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(10) . ?
C18 C22 1.459(10) . ?
C18 C19 1.435(11) . ?
C18 C23 1.536(11) . ?
C22 H22 0.9500 . ?
C4 C14 1.536(11) . ?
C1 C6 1.520(10) . ?
C19 C20 1.438(10) . ?
C19 C27 1.576(11) . ?
C20 H20 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C35 1.540(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.551(10) . ?
C27 C30 1.508(13) . ?
C27 C29 1.545(12) . ?
C27 C28 1.526(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.555(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.556(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C31 1.555(12) . ?
C10 C13 1.530(10) . ?
C10 C11 1.526(12) . ?
C31 C32 1.498(11) . ?
C31 C33 1.496(11) . ?
C35 C36 1.506(11) . ?
C35 C37 1.497(10) . ?
C23 C26 1.527(10) . ?
C23 C25 1.533(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C6 1.529(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C6 1.574(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.503(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.436(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.416(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.527(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49A 1.497(18) . ?
C48 C49B 1.508(18) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C46A 1.53(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C50A 1.490(17) . ?
C51 C50B 1.478(16) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.54(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46A 1.500(19) . ?
C45 C46B 1.560(15) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.517(10) . ?
C14 C16B 1.498(14) . ?
C14 C17B 1.614(15) . ?
C14 C17A 1.502(14) . ?
C14 C16A 1.604(15) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.46(2) . ?
C54 C53 1.46(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.49(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.49(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C49B 1.52(2) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C46B 1.549(17) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
O5 C57 1.447(13) . ?
O5 C60 1.420(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.53(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.47(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.54(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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
P3 Co1 P2 56.81(8) . . ?
P1 Co1 P3 88.58(8) . . ?
P1 Co1 P2 57.22(8) . . ?
C5 Co1 P3 104.7(2) . . ?
C5 Co1 P1 149.8(2) . . ?
C5 Co1 P2 151.8(2) . . ?
C5 Co1 C2 67.2(3) . . ?
C5 Co1 C4 38.8(3) . . ?
C5 Co1 C1 41.2(3) . . ?
C2 Co1 P3 135.1(2) . . ?
C2 Co1 P1 121.2(2) . . ?
C2 Co1 P2 109.2(2) . . ?
C2 Co1 C4 67.6(3) . . ?
C2 Co1 C1 40.2(3) . . ?
C3 Co1 P3 169.6(2) . . ?
C3 Co1 P1 101.6(2) . . ?
C3 Co1 P2 130.8(2) . . ?
C3 Co1 C5 65.4(3) . . ?
C3 Co1 C2 39.7(3) . . ?
C3 Co1 C4 39.7(3) . . ?
C3 Co1 C1 66.9(3) . . ?
C4 Co1 P3 133.8(2) . . ?
C4 Co1 P1 113.8(2) . . ?
C4 Co1 P2 168.2(2) . . ?
C4 Co1 C1 68.1(3) . . ?
C1 Co1 P3 103.8(2) . . ?
C1 Co1 P1 160.6(2) . . ?
C1 Co1 P2 117.5(2) . . ?
P5 Co2 P6 56.50(8) . . ?
P7 Co2 P5 89.24(8) . . ?
P7 Co2 P6 57.26(8) . . ?
C21 Co2 P5 138.1(2) . . ?
C21 Co2 P6 162.9(2) . . ?
C21 Co2 P7 108.7(2) . . ?
C21 Co2 C18 67.9(3) . . ?
C21 Co2 C19 67.4(3) . . ?
C18 Co2 P5 104.1(2) . . ?
C18 Co2 P6 122.2(2) . . ?
C18 Co2 P7 163.2(2) . . ?
C22 Co2 P5 107.9(2) . . ?
C22 Co2 P6 157.6(2) . . ?
C22 Co2 P7 143.9(2) . . ?
C22 Co2 C21 38.8(3) . . ?
C22 Co2 C18 41.0(3) . . ?
C22 Co2 C19 66.8(3) . . ?
C22 Co2 C20 65.8(3) . . ?
C19 Co2 P5 133.1(2) . . ?
C19 Co2 P6 110.4(2) . . ?
C19 Co2 P7 123.2(2) . . ?
C19 Co2 C18 40.0(3) . . ?
C20 Co2 P5 171.7(2) . . ?
C20 Co2 P6 127.6(2) . . ?
C20 Co2 P7 99.0(2) . . ?
C20 Co2 C21 39.8(3) . . ?
C20 Co2 C18 67.6(3) . . ?
C20 Co2 C19 40.3(3) . . ?
P4 P3 Co1 111.28(11) . . ?
P2 P3 Co1 62.03(8) . . ?
P2 P3 P4 97.69(11) . . ?
P5 P4 P3 110.87(11) . . ?
P8 P4 P3 107.81(11) . . ?
P8 P4 P5 107.73(11) . . ?
C35 P4 P3 108.3(3) . . ?
C35 P4 P5 106.4(3) . . ?
C35 P4 P8 115.8(3) . . ?
Co1 P1 Li1 143.9(3) . . ?
P2 P1 Co1 62.29(8) . . ?
P2 P1 P8 106.62(11) . . ?
P2 P1 Li1 103.2(4) . . ?
P8 P1 Co1 114.05(11) . . ?
P8 P1 Li1 101.6(3) . . ?
P3 P2 Co1 61.16(8) . . ?
P3 P2 P1 93.24(11) . . ?
P1 P2 Co1 60.49(8) . . ?
P4 P5 Co2 110.11(10) . . ?
P6 P5 Co2 62.39(8) . . ?
P6 P5 P4 97.76(11) . . ?
P5 P6 Co2 61.11(8) . . ?
P5 P6 P7 93.81(11) . . ?
P7 P6 Co2 59.95(8) . . ?
P4 P8 P1 97.21(10) . . ?
P4 P8 P7 97.26(10) . . ?
P1 P8 P7 95.95(10) . . ?
Co2 P7 P8 111.32(10) . . ?
P6 P7 Co2 62.78(8) . . ?
P6 P7 P8 107.16(11) . . ?
C40 O1 C43 105.2(7) . . ?
C40 O1 Li1 125.8(7) . . ?
C43 O1 Li1 125.9(7) . . ?
Co1 C5 H5 123.8 . . ?
C4 C5 Co1 72.3(4) . . ?
C4 C5 H5 124.2 . . ?
C4 C5 C1 111.5(7) . . ?
C1 C5 Co1 71.2(4) . . ?
C1 C5 H5 124.2 . . ?
C22 C21 Co2 69.9(4) . . ?
C22 C21 C20 107.4(7) . . ?
C22 C21 C31 126.9(7) . . ?
C20 C21 Co2 69.9(4) . . ?
C20 C21 C31 124.9(7) . . ?
C31 C21 Co2 133.1(5) . . ?
C3 C2 Co1 68.6(4) . . ?
C3 C2 C1 107.1(7) . . ?
C3 C2 C10 119.1(7) . . ?
C1 C2 Co1 70.4(4) . . ?
C1 C2 C10 133.3(7) . . ?
C10 C2 Co1 131.4(5) . . ?
C44 O3 C47A 96(2) . . ?
C44 O3 Li1 132.7(8) . . ?
C44 O3 C47B 107.0(12) . . ?
C47A O3 Li1 125(2) . . ?
C47B O3 Li1 118.9(12) . . ?
C48 O2 Li1 128.6(7) . . ?
C51 O2 C48 110.1(7) . . ?
C51 O2 Li1 117.1(8) . . ?
Co1 C3 H3 123.8 . . ?
C2 C3 Co1 71.7(4) . . ?
C2 C3 H3 124.2 . . ?
C2 C3 C4 111.7(7) . . ?
C4 C3 Co1 71.9(4) . . ?
C4 C3 H3 124.2 . . ?
C22 C18 Co2 68.3(4) . . ?
C22 C18 C23 120.8(7) . . ?
C19 C18 Co2 69.9(4) . . ?
C19 C18 C22 104.8(7) . . ?
C19 C18 C23 133.7(7) . . ?
C23 C18 Co2 132.7(5) . . ?
Co2 C22 H22 125.0 . . ?
C21 C22 Co2 71.3(4) . . ?
C21 C22 C18 110.9(7) . . ?
C21 C22 H22 124.5 . . ?
C18 C22 Co2 70.7(4) . . ?
C18 C22 H22 124.5 . . ?
C5 C4 Co1 68.9(4) . . ?
C5 C4 C3 105.4(7) . . ?
C5 C4 C14 128.3(8) . . ?
C3 C4 Co1 68.4(4) . . ?
C3 C4 C14 126.0(8) . . ?
C14 C4 Co1 132.0(5) . . ?
C5 C1 Co1 67.6(4) . . ?
C5 C1 C6 120.0(7) . . ?
C2 C1 Co1 69.4(4) . . ?
C2 C1 C5 104.3(6) . . ?
C2 C1 C6 135.3(7) . . ?
C6 C1 Co1 131.3(5) . . ?
C18 C19 Co2 70.1(4) . . ?
C18 C19 C20 108.0(6) . . ?
C18 C19 C27 134.3(8) . . ?
C20 C19 Co2 69.2(4) . . ?
C20 C19 C27 117.5(7) . . ?
C27 C19 Co2 128.7(5) . . ?
Co2 C20 H20 125.1 . . ?
C21 C20 Co2 70.3(4) . . ?
C21 C20 C19 108.8(7) . . ?
C21 C20 H20 125.6 . . ?
C19 C20 Co2 70.5(4) . . ?
C19 C20 H20 125.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C30 C27 C19 110.1(7) . . ?
C30 C27 C29 107.7(8) . . ?
C30 C27 C28 107.5(8) . . ?
C29 C27 C19 114.2(7) . . ?
C28 C27 C19 106.4(6) . . ?
C28 C27 C29 110.8(7) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
C2 C10 C12 114.3(7) . . ?
C13 C10 C2 107.3(6) . . ?
C13 C10 C12 110.2(7) . . ?
C11 C10 C2 110.0(7) . . ?
C11 C10 C12 106.7(7) . . ?
C11 C10 C13 108.0(7) . . ?
C21 C31 C34 110.8(7) . . ?
C32 C31 C21 111.4(7) . . ?
C32 C31 C34 107.1(7) . . ?
C33 C31 C21 108.3(6) . . ?
C33 C31 C34 107.5(7) . . ?
C33 C31 C32 111.7(8) . . ?
C38 C35 P4 108.1(5) . . ?
C36 C35 P4 109.4(6) . . ?
C36 C35 C38 110.8(7) . . ?
C37 C35 P4 109.6(5) . . ?
C37 C35 C38 110.7(7) . . ?
C37 C35 C36 108.2(7) . . ?
C18 C23 C24 110.1(6) . . ?
C26 C23 C18 110.2(6) . . ?
C26 C23 C24 107.6(6) . . ?
C26 C23 C25 109.0(7) . . ?
C25 C23 C18 114.5(7) . . ?
C25 C23 C24 105.1(7) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 C6 C7 109.5(6) . . ?
C1 C6 C9 111.9(7) . . ?
C1 C6 C8 113.6(7) . . ?
C7 C6 C8 108.5(7) . . ?
C9 C6 C7 107.0(7) . . ?
C9 C6 C8 106.0(7) . . ?
O1 C40 H40A 110.2 . . ?
O1 C40 H40B 110.2 . . ?
O1 C40 C41 107.5(8) . . ?
H40A C40 H40B 108.5 . . ?
C41 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C43 H43A 110.9 . . ?
O1 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C42 C43 O1 104.5(8) . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 C40 104.6(9) . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C44 H44A 111.1 . . ?
O3 C44 H44B 111.1 . . ?
O3 C44 C45 103.1(9) . . ?
H44A C44 H44B 109.1 . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 C43 110.4(10) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
O2 C48 H48A 110.0 . . ?
O2 C48 H48B 110.0 . . ?
O2 C48 H48C 111.7 . . ?
O2 C48 H48D 111.7 . . ?
O2 C48 C49A 108.5(12) . . ?
O2 C48 C49B 100.5(13) . . ?
H48A C48 H48B 108.4 . . ?
H48C C48 H48D 109.4 . . ?
C49A C48 H48A 110.0 . . ?
C49A C48 H48B 110.0 . . ?
C49B C48 H48C 111.7 . . ?
C49B C48 H48D 111.7 . . ?
O3 C47A H47A 108.6 . . ?
O3 C47A H47B 108.6 . . ?
O3 C47A C46A 115(2) . . ?
H47A C47A H47B 107.6 . . ?
C46A C47A H47A 108.6 . . ?
C46A C47A H47B 108.6 . . ?
O2 C51 H51A 112.0 . . ?
O2 C51 H51B 112.0 . . ?
O2 C51 H51C 109.8 . . ?
O2 C51 H51D 109.8 . . ?
O2 C51 C50A 99.1(11) . . ?
O2 C51 C50B 109.4(11) . . ?
H51A C51 H51B 109.6 . . ?
H51C C51 H51D 108.3 . . ?
C50A C51 H51A 112.0 . . ?
C50A C51 H51B 112.0 . . ?
C50B C51 H51C 109.8 . . ?
C50B C51 H51D 109.8 . . ?
C48 C49A H49A 112.6 . . ?
C48 C49A H49B 112.6 . . ?
C48 C49A C50A 95.6(15) . . ?
H49A C49A H49B 110.1 . . ?
C50A C49A H49A 112.6 . . ?
C50A C49A H49B 112.6 . . ?
O1 Li1 P1 117.2(8) . . ?
O3 Li1 P1 129.2(8) . . ?
O3 Li1 O1 104.3(8) . . ?
O2 Li1 P1 99.6(7) . . ?
O2 Li1 O1 100.9(8) . . ?
O2 Li1 O3 99.8(8) . . ?
C44 C45 H45A 107.9 . . ?
C44 C45 H45B 107.9 . . ?
C44 C45 H45C 111.9 . . ?
C44 C45 H45D 111.9 . . ?
C44 C45 C46B 99.5(10) . . ?
H45A C45 H45B 107.2 . . ?
H45C C45 H45D 109.6 . . ?
C46A C45 C44 117.7(15) . . ?
C46A C45 H45A 107.9 . . ?
C46A C45 H45B 107.9 . . ?
C46B C45 H45C 111.9 . . ?
C46B C45 H45D 111.9 . . ?
C47A C46A H46A 114.1 . . ?
C47A C46A H46B 114.1 . . ?
C45 C46A C47A 87(2) . . ?
C45 C46A H46A 114.1 . . ?
C45 C46A H46B 114.1 . . ?
H46A C46A H46B 111.3 . . ?
C51 C50A C49A 105.8(18) . . ?
C51 C50A H50A 110.6 . . ?
C51 C50A H50B 110.6 . . ?
C49A C50A H50A 110.6 . . ?
C49A C50A H50B 110.6 . . ?
H50A C50A H50B 108.7 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C4 C14 C17B 106.5(9) . . ?
C4 C14 C16A 107.6(8) . . ?
C15 C14 C4 107.9(6) . . ?
C15 C14 C17B 94.7(9) . . ?
C15 C14 C16A 91.5(9) . . ?
C16B C14 C4 112.3(9) . . ?
C16B C14 C15 126.9(11) . . ?
C16B C14 C17B 105.3(12) . . ?
C17A C14 C4 113.4(9) . . ?
C17A C14 C15 124.3(11) . . ?
C17A C14 C16A 109.1(11) . . ?
C14 C16B H16A 109.5 . . ?
C14 C16B H16B 109.5 . . ?
C14 C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C14 C17B H17A 109.5 . . ?
C14 C17B H17B 109.5 . . ?
C14 C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H54A C54 H54B 105.0 . . ?
C55 C54 H54A 102.9 . . ?
C55 C54 H54B 102.9 . . ?
C53 C54 H54A 102.9 . . ?
C53 C54 H54B 102.9 . . ?
C53 C54 C55 137(3) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C54 C55 C56 113(3) . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C54 C53 H53A 107.9 . . ?
C54 C53 H53B 107.9 . . ?
C54 C53 C52 118(3) . . ?
H53A C53 H53B 107.2 . . ?
C52 C53 H53A 107.9 . . ?
C52 C53 H53B 107.9 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C50B H50C 112.2 . . ?
C51 C50B H50D 112.2 . . ?
C51 C50B C49B 97.9(16) . . ?
H50C C50B H50D 109.8 . . ?
C49B C50B H50C 112.2 . . ?
C49B C50B H50D 112.2 . . ?
C48 C49B C50B 106.0(19) . . ?
C48 C49B H49C 110.5 . . ?
C48 C49B H49D 110.5 . . ?
C50B C49B H49C 110.5 . . ?
C50B C49B H49D 110.5 . . ?
H49C C49B H49D 108.7 . . ?
O3 C47B H47C 111.3 . . ?
O3 C47B H47D 111.3 . . ?
O3 C47B C46B 102.2(12) . . ?
H47C C47B H47D 109.2 . . ?
C46B C47B H47C 111.3 . . ?
C46B C47B H47D 111.3 . . ?
C45 C46B H46C 110.3 . . ?
C45 C46B H46D 110.3 . . ?
C47B C46B C45 107.3(12) . . ?
C47B C46B H46C 110.3 . . ?
C47B C46B H46D 110.3 . . ?
H46C C46B H46D 108.5 . . ?
C60 O5 C57 101.4(18) . . ?
O5 C57 H57A 109.7 . . ?
O5 C57 H57B 109.7 . . ?
O5 C57 C58 110(2) . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C57 C58 H58A 112.3 . . ?
C57 C58 H58B 112.3 . . ?
H58A C58 H58B 109.9 . . ?
C59 C58 C57 97.1(17) . . ?
C59 C58 H58A 112.3 . . ?
C59 C58 H58B 112.3 . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C58 C59 C60 105(2) . . ?
H59A C59 H59B 108.9 . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
O5 C60 C59 97(2) . . ?
O5 C60 H60A 112.4 . . ?
O5 C60 H60B 112.4 . . ?
C59 C60 H60A 112.4 . . ?
C59 C60 H60B 112.4 . . ?
H60A C60 H60B 110.0 . . ?

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 C5 C4 C3 -59.0(5) . . . . ?
Co1 C5 C4 C14 127.5(7) . . . . ?
Co1 C5 C1 C2 60.1(4) . . . . ?
Co1 C5 C1 C6 -125.9(6) . . . . ?
Co1 C2 C3 C4 61.1(5) . . . . ?
Co1 C2 C1 C5 -58.9(4) . . . . ?
Co1 C2 C1 C6 128.6(8) . . . . ?
Co1 C2 C10 C12 -66.1(10) . . . . ?
Co1 C2 C10 C13 171.3(6) . . . . ?
Co1 C2 C10 C11 54.0(10) . . . . ?
Co1 C3 C4 C5 59.3(5) . . . . ?
Co1 C3 C4 C14 -127.0(7) . . . . ?
Co1 C4 C14 C15 -174.1(8) . . . . ?
Co1 C4 C14 C16B 41.3(14) . . . . ?
Co1 C4 C14 C17B -73.4(11) . . . . ?
Co1 C4 C14 C17A -32.4(14) . . . . ?
Co1 C4 C14 C16A 88.4(10) . . . . ?
Co1 C1 C6 C7 158.0(6) . . . . ?
Co1 C1 C6 C9 -83.4(9) . . . . ?
Co1 C1 C6 C8 36.6(10) . . . . ?
Co2 C21 C22 C18 -59.8(5) . . . . ?
Co2 C21 C20 C19 60.3(5) . . . . ?
Co2 C21 C31 C34 72.1(9) . . . . ?
Co2 C21 C31 C32 -47.0(11) . . . . ?
Co2 C21 C31 C33 -170.3(7) . . . . ?
Co2 C18 C22 C21 60.2(5) . . . . ?
Co2 C18 C19 C20 -59.0(4) . . . . ?
Co2 C18 C19 C27 125.1(8) . . . . ?
Co2 C18 C23 C24 84.6(8) . . . . ?
Co2 C18 C23 C26 -156.9(6) . . . . ?
Co2 C18 C23 C25 -33.6(11) . . . . ?
Co2 C19 C20 C21 -60.2(5) . . . . ?
Co2 C19 C27 C30 -53.7(10) . . . . ?
Co2 C19 C27 C29 67.6(10) . . . . ?
Co2 C19 C27 C28 -169.9(6) . . . . ?
P3 P4 C35 C38 70.4(6) . . . . ?
P3 P4 C35 C36 -50.4(6) . . . . ?
P3 P4 C35 C37 -168.9(6) . . . . ?
P5 P4 C35 C38 -170.4(5) . . . . ?
P5 P4 C35 C36 68.9(6) . . . . ?
P5 P4 C35 C37 -49.6(7) . . . . ?
P8 P4 C35 C38 -50.8(6) . . . . ?
P8 P4 C35 C36 -171.5(5) . . . . ?
P8 P4 C35 C37 70.0(7) . . . . ?
O1 C40 C41 C42 -13.3(12) . . . . ?
O1 C43 C42 C41 20.3(13) . . . . ?
C5 C4 C14 C15 90.5(10) . . . . ?
C5 C4 C14 C16B -54.1(14) . . . . ?
C5 C4 C14 C17B -168.9(9) . . . . ?
C5 C4 C14 C17A -127.8(12) . . . . ?
C5 C4 C14 C16A -7.0(11) . . . . ?
C5 C1 C6 C7 -116.5(8) . . . . ?
C5 C1 C6 C9 2.0(9) . . . . ?
C5 C1 C6 C8 122.0(8) . . . . ?
C2 C3 C4 Co1 -61.0(5) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C2 C3 C4 C14 172.0(6) . . . . ?
C2 C1 C6 C7 55.2(11) . . . . ?
C2 C1 C6 C9 173.7(7) . . . . ?
C2 C1 C6 C8 -66.3(10) . . . . ?
O3 C44 C45 C46A -9(2) . . . . ?
O3 C44 C45 C46B -41.0(12) . . . . ?
O3 C47A C46A C45 42(4) . . . . ?
O3 C47B C46B C45 4(2) . . . . ?
O2 C48 C49A C50A -27(2) . . . . ?
O2 C48 C49B C50B 36(3) . . . . ?
O2 C51 C50A C49A -44(2) . . . . ?
O2 C51 C50B C49B 28(2) . . . . ?
C3 C2 C1 Co1 59.0(4) . . . . ?
C3 C2 C1 C5 0.1(7) . . . . ?
C3 C2 C1 C6 -172.4(7) . . . . ?
C3 C2 C10 C12 -152.3(7) . . . . ?
C3 C2 C10 C13 85.1(8) . . . . ?
C3 C2 C10 C11 -32.2(9) . . . . ?
C3 C4 C14 C15 -81.8(10) . . . . ?
C3 C4 C14 C16B 133.6(12) . . . . ?
C3 C4 C14 C17B 18.9(11) . . . . ?
C3 C4 C14 C17A 59.9(13) . . . . ?
C3 C4 C14 C16A -179.3(9) . . . . ?
C18 C19 C20 Co2 59.6(5) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C18 C19 C27 C30 -153.6(8) . . . . ?
C18 C19 C27 C29 -32.4(11) . . . . ?
C18 C19 C27 C28 90.2(10) . . . . ?
C22 C21 C20 Co2 -60.1(5) . . . . ?
C22 C21 C20 C19 0.2(7) . . . . ?
C22 C21 C31 C34 168.7(7) . . . . ?
C22 C21 C31 C32 49.6(10) . . . . ?
C22 C21 C31 C33 -73.7(10) . . . . ?
C22 C18 C19 Co2 59.7(4) . . . . ?
C22 C18 C19 C20 0.7(7) . . . . ?
C22 C18 C19 C27 -175.1(7) . . . . ?
C22 C18 C23 C24 -3.3(9) . . . . ?
C22 C18 C23 C26 115.2(7) . . . . ?
C22 C18 C23 C25 -121.5(8) . . . . ?
C4 C5 C1 Co1 -61.3(5) . . . . ?
C4 C5 C1 C2 -1.2(7) . . . . ?
C4 C5 C1 C6 172.8(6) . . . . ?
C1 C5 C4 Co1 60.7(5) . . . . ?
C1 C5 C4 C3 1.8(8) . . . . ?
C1 C5 C4 C14 -171.8(6) . . . . ?
C1 C2 C3 Co1 -60.2(4) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C1 C2 C10 C12 36.4(11) . . . . ?
C1 C2 C10 C13 -86.2(9) . . . . ?
C1 C2 C10 C11 156.5(7) . . . . ?
C19 C18 C22 Co2 -60.8(4) . . . . ?
C19 C18 C22 C21 -0.6(8) . . . . ?
C19 C18 C23 C24 -171.8(7) . . . . ?
C19 C18 C23 C26 -53.3(11) . . . . ?
C19 C18 C23 C25 70.0(10) . . . . ?
C20 C21 C22 Co2 60.1(5) . . . . ?
C20 C21 C22 C18 0.3(8) . . . . ?
C20 C21 C31 C34 -22.4(10) . . . . ?
C20 C21 C31 C32 -141.6(8) . . . . ?
C20 C21 C31 C33 95.2(9) . . . . ?
C20 C19 C27 C30 30.8(9) . . . . ?
C20 C19 C27 C29 152.0(7) . . . . ?
C20 C19 C27 C28 -85.4(8) . . . . ?
C27 C19 C20 Co2 -123.7(6) . . . . ?
C27 C19 C20 C21 176.1(6) . . . . ?
C10 C2 C3 Co1 126.5(6) . . . . ?
C10 C2 C3 C4 -172.4(6) . . . . ?
C10 C2 C1 Co1 -129.0(8) . . . . ?
C10 C2 C1 C5 172.2(7) . . . . ?
C10 C2 C1 C6 -0.4(13) . . . . ?
C31 C21 C22 Co2 -129.4(7) . . . . ?
C31 C21 C22 C18 170.7(6) . . . . ?
C31 C21 C20 Co2 129.2(7) . . . . ?
C31 C21 C20 C19 -170.5(6) . . . . ?
C23 C18 C22 Co2 127.8(6) . . . . ?
C23 C18 C22 C21 -172.0(6) . . . . ?
C23 C18 C19 Co2 -130.5(8) . . . . ?
C23 C18 C19 C20 170.5(7) . . . . ?
C23 C18 C19 C27 -5.4(13) . . . . ?
C40 O1 C43 C42 -28.0(10) . . . . ?
C40 C41 C42 C43 -4.9(14) . . . . ?
C43 O1 C40 C41 25.5(10) . . . . ?
C44 O3 C47A C46A -51(4) . . . . ?
C44 O3 C47B C46B -31(2) . . . . ?
C44 C45 C46A C47A -18(3) . . . . ?
C44 C45 C46B C47B 22.3(18) . . . . ?
C48 O2 C51 C50A 25.3(15) . . . . ?
C48 O2 C51 C50B -7.0(17) . . . . ?
C48 C49A C50A C51 44(3) . . . . ?
C47A O3 C44 C45 31(2) . . . . ?
C51 O2 C48 C49A 2.0(18) . . . . ?
C51 O2 C48 C49B -18.2(17) . . . . ?
C51 C50B C49B C48 -40(3) . . . . ?
Li1 O1 C40 C41 -135.6(9) . . . . ?
Li1 O1 C43 C42 133.1(10) . . . . ?
Li1 O3 C44 C45 -119.2(11) . . . . ?
Li1 O3 C47A C46A 103(4) . . . . ?
Li1 O3 C47B C46B 137.6(14) . . . . ?
Li1 O2 C48 C49A 157.8(17) . . . . ?
Li1 O2 C48 C49B 137.6(16) . . . . ?
Li1 O2 C51 C50A -133.6(13) . . . . ?
Li1 O2 C51 C50B -165.9(15) . . . . ?
C55 C54 C53 C52 -164(3) . . . . ?
C53 C54 C55 C56 139(5) . . . . ?
C47B O3 C44 C45 47.0(14) . . . . ?
O5 C57 C58 C59 2(5) . . . . ?
C57 O5 C60 C59 -49(4) . . . . ?
C57 C58 C59 C60 -33(5) . . . . ?
C58 C59 C60 O5 54(4) . . . . ?
C60 O5 C57 C58 32(5) . . . . ?

_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 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_oxdiff_exptl_absorpt_spherical_max 0.910
_oxdiff_exptl_absorpt_spherical_min 0.910
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5027(12) 12301 13088 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4973(12) 12293 13088 nmt -1.0006 -0.0010 -0.0027 0.0000 -0.9997 -0.0006
0.0228 0.0019 0.9998

_twin_special_details            
;
Component 2 rotated by 179.9992° 
 around [-0.00 -0.00 1.00] (reciprocal) or [0.01 0.00 1.00] (direct)
;
_vrf_PLAT910_mp_twin_837_abs_twin1_hklf4 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: A dual source diffractometer was used. The Missing reflections
are hidden behind the beamstop of the second source.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ap_neu_gaus
_database_code_depnum_ccdc_archive 'CCDC 1984455'
loop_
_audit_author_name
_audit_author_address
'Dr. Michael Seidl'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H50 Co Na O5 P4'
_chemical_formula_sum            'C25 H50 Co Na O5 P4'
_chemical_formula_weight         636.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H50CoNaO5P4
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'
Na Na 0.1353 0.1239 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8103(3)
_cell_length_b                   10.6602(3)
_cell_length_c                   17.7138(5)
_cell_angle_alpha                78.926(2)
_cell_angle_beta                 89.741(2)
_cell_angle_gamma                85.158(2)
_cell_volume                     1626.75(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      74.1850
_cell_measurement_theta_min      4.1890
_shelx_estimated_absorpt_T_max   0.465
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    6.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.226
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 11 0.0941
0 -1 11 0.0849
-3 6 3 0.2608
2 -4 7 0.1495
2 -6 -4 0.2272
-1 0 -11 0.0494
-4 -2 7 0.1448
4 1 -7 0.0302
-2 -5 5 0.1964
5 -3 -5 0.1055
2 5 -5 0.1642
6 0 0 0.0228
5 5 1 0.1019
-5 -3 0 0.1307
2 6 6 0.1685
5 0 5 0.0470

_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.142
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
-0.6268 0.7960 11.3969 0.9663 -0.2316 -0.1125
0.1436 -0.9407 10.8657 0.9560 -0.2294 0.1831
-2.6161 5.8393 2.8383 0.1254 -0.0293 -0.9917
1.5996 -4.0619 6.9983 0.6863 -0.1651 0.7083
2.2907 -5.8954 -4.4517 -0.2466 0.1180 0.9619
-0.9610 -0.3542 -11.2059 -0.8990 0.4284 -0.0911
-4.2425 -2.0316 6.5485 0.8200 0.5638 -0.0989
4.4859 1.2353 -6.5919 -0.8029 -0.5519 0.2252
-2.4455 -4.9571 5.1528 0.7385 0.5083 0.4430
4.6168 -2.5450 -5.3951 -0.5584 -0.3832 0.7358
2.4058 4.9965 -5.1129 -0.7349 -0.5059 -0.4516
5.7028 0.1086 -0.4389 -0.2872 -0.8099 0.5114
4.5296 4.6432 0.5812 -0.3276 -0.9266 -0.1845
-5.4193 -2.7219 -0.1173 0.3301 0.9325 -0.1465
1.8575 6.0960 6.4353 0.2290 -0.7698 -0.5959
4.9659 -0.1075 5.3530 0.2462 -0.8324 0.4965

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10786
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.291
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  67.00   0.50    0.50    --   44.08 -37.00 -60.00  188
  2  ω     33.00  86.00   0.50    2.00    --  104.50 -30.00  30.00  106
  3  ω     82.00 177.00   0.50    2.00    --  104.50  30.00  30.00  190
  4  ω    112.00 176.00   0.50    2.00    --  104.50 125.00 -30.00  128
  5  ω     48.00  91.00   0.50    2.00    --  104.50 -30.00-180.00   86
  6  ω     41.00 141.00   0.50    2.00    --  104.50 -15.00-150.00  200
  7  ω     62.00 117.00   0.50    2.00    --  104.50-125.00 -60.00  110
  8  ω     38.00  99.00   0.50    2.00    --  104.50 -45.00  90.00  122
  9  ω     60.00 121.00   0.50    2.00    --  104.50-125.00 150.00  122
 10  ω     37.00  87.00   0.50    2.00    --  104.50 -45.00   0.00  100
 11  ω     33.00 123.00   0.50    2.00    --  104.50 -77.00 -60.00  180
 12  ω     21.00 115.00   0.50    0.50    --   44.08  37.00 120.00  188
 13  ω   -130.00 -42.00   0.50    0.50    --  -44.08 178.00  90.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0430612000
_diffrn_orient_matrix_UB_12      -0.0392117000
_diffrn_orient_matrix_UB_13      0.0851544000
_diffrn_orient_matrix_UB_21      -0.1427982000
_diffrn_orient_matrix_UB_22      -0.0572358000
_diffrn_orient_matrix_UB_23      -0.0241783000
_diffrn_orient_matrix_UB_31      0.0924886000
_diffrn_orient_matrix_UB_32      -0.1304965000
_diffrn_orient_matrix_UB_33      0.0043272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6143
_reflns_number_total             6333
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+0.0929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_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:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), 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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.23587(3) 0.31495(3) 0.21439(2) 0.01371(11) Uani 1 1 d . . . . .
P1 P 0.14161(6) 0.42748(5) 0.35254(3) 0.01904(13) Uani 1 1 d . . . . .
H1 H 0.216(3) 0.527(3) 0.3273(15) 0.017(6) Uiso 1 1 d . . . . .
P2 P 0.28972(6) 0.25906(5) 0.34204(3) 0.02164(14) Uani 1 1 d . . . . .
P3 P 0.08738(7) 0.19334(5) 0.29439(3) 0.02270(14) Uani 1 1 d . . . . .
P4 P 0.01120(6) 0.39671(5) 0.25521(3) 0.02017(13) Uani 1 1 d . . . . .
Na1 Na 0.09917(9) 0.37769(8) 0.55861(5) 0.02109(18) Uani 1 1 d . . . . .
O1 O 0.06811(19) 0.44549(15) 0.42795(8) 0.0267(3) Uani 1 1 d . . . . .
O2 O -0.0472(2) 0.19825(19) 0.56758(10) 0.0374(4) Uani 1 1 d . . . . .
O3 O 0.04995(17) 0.28676(15) 0.69540(9) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.3345(2) 0.4609(2) 0.58009(12) 0.0417(5) Uani 1 1 d . . . . .
O5 O 0.3200(2) 0.1991(2) 0.58845(10) 0.0355(4) Uani 1 1 d . . . . .
C1 C -0.1186(4) 0.1602(6) 0.5083(2) 0.0784(15) Uani 1 1 d . . . . .
H1A H -0.217620 0.209772 0.497656 0.118 Uiso 1 1 calc R U . . .
H1B H -0.133839 0.068727 0.522583 0.118 Uiso 1 1 calc R U . . .
H1C H -0.055573 0.174990 0.462247 0.118 Uiso 1 1 calc R U . . .
C2 C -0.1290(3) 0.1783(2) 0.63774(14) 0.0303(5) Uani 1 1 d . . . . .
H2A H -0.180959 0.098273 0.643377 0.036 Uiso 1 1 calc R U . . .
H2B H -0.206889 0.250689 0.638171 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0166(3) 0.1688(2) 0.70255(14) 0.0293(5) Uani 1 1 d . . . . .
H3A H -0.068969 0.149657 0.752502 0.035 Uiso 1 1 calc R U . . .
H3B H 0.063440 0.098509 0.700684 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1674(3) 0.2785(2) 0.75152(14) 0.0302(5) Uani 1 1 d . . . . .
H4A H 0.249046 0.214624 0.743042 0.045 Uiso 1 1 calc R U . . .
H4B H 0.125629 0.253046 0.803037 0.045 Uiso 1 1 calc R U . . .
H4C H 0.208227 0.362314 0.747112 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3377(4) 0.5645(3) 0.6198(2) 0.0539(8) Uani 1 1 d . . . . .
H5A H 0.243642 0.621018 0.608714 0.081 Uiso 1 1 calc R U . . .
H5B H 0.425395 0.613108 0.602864 0.081 Uiso 1 1 calc R U . . .
H5C H 0.346413 0.530913 0.675294 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4661(3) 0.3737(3) 0.59545(16) 0.0401(6) Uani 1 1 d . . . . .
H6A H 0.479838 0.344116 0.651670 0.048 Uiso 1 1 calc R U . . .
H6B H 0.557230 0.416871 0.575296 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4485(3) 0.2612(4) 0.55769(17) 0.0445(7) Uani 1 1 d . . . . .
H7A H 0.434990 0.290699 0.501447 0.053 Uiso 1 1 calc R U . . .
H7B H 0.540985 0.200596 0.567074 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3126(3) 0.0802(3) 0.56450(16) 0.0409(6) Uani 1 1 d . . . . .
H8A H 0.404988 0.024300 0.581630 0.061 Uiso 1 1 calc R U . . .
H8B H 0.304648 0.095099 0.508263 0.061 Uiso 1 1 calc R U . . .
H8C H 0.223200 0.039177 0.587038 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2560(2) 0.25557(18) 0.11006(10) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.3984(2) 0.22419(19) 0.15403(11) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.4460(2) 0.34466(19) 0.16704(11) 0.0173(4) Uani 1 1 d . . . . .
H12 H 0.535674 0.353202 0.194550 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3421(2) 0.44790(19) 0.13361(11) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.2246(2) 0.39215(19) 0.09919(11) 0.0162(4) Uani 1 1 d . . . . .
H14 H 0.137808 0.439052 0.072783 0.019 Uiso 1 1 calc R U . . .
C100 C 0.1511(3) 0.1811(2) 0.06883(12) 0.0215(4) Uani 1 1 d . . . . .
C101 C -0.0128(3) 0.2424(3) 0.06638(15) 0.0332(5) Uani 1 1 d . . . . .
H10A H -0.046855 0.244835 0.118868 0.050 Uiso 1 1 calc R U . . .
H10B H -0.079450 0.191728 0.042443 0.050 Uiso 1 1 calc R U . . .
H10C H -0.017048 0.329997 0.036255 0.050 Uiso 1 1 calc R U . . .
C102 C 0.1443(4) 0.0403(2) 0.10579(16) 0.0399(6) Uani 1 1 d . . . . .
H10D H 0.245590 -0.005071 0.105057 0.060 Uiso 1 1 calc R U . . .
H10E H 0.072183 0.001692 0.076985 0.060 Uiso 1 1 calc R U . . .
H10F H 0.110564 0.033659 0.159109 0.060 Uiso 1 1 calc R U . . .
C103 C 0.2077(3) 0.1909(2) -0.01438(13) 0.0294(5) Uani 1 1 d . . . . .
H10G H 0.204127 0.281373 -0.039663 0.044 Uiso 1 1 calc R U . . .
H10H H 0.142178 0.145513 -0.042622 0.044 Uiso 1 1 calc R U . . .
H10I H 0.312661 0.152157 -0.013770 0.044 Uiso 1 1 calc R U . . .
C110 C 0.4998(3) 0.0988(2) 0.18084(12) 0.0216(4) Uani 1 1 d . . . . .
C111 C 0.6444(3) 0.1267(2) 0.22166(16) 0.0336(5) Uani 1 1 d . . . . .
H11A H 0.701244 0.187165 0.185957 0.050 Uiso 1 1 calc R U . . .
H11B H 0.708683 0.046607 0.238374 0.050 Uiso 1 1 calc R U . . .
H11C H 0.615085 0.164152 0.266540 0.050 Uiso 1 1 calc R U . . .
C112 C 0.5547(3) 0.0405(2) 0.11167(15) 0.0373(6) Uani 1 1 d . . . . .
H11D H 0.466612 0.020146 0.084141 0.056 Uiso 1 1 calc R U . . .
H11E H 0.620946 -0.038015 0.129745 0.056 Uiso 1 1 calc R U . . .
H11F H 0.611663 0.102303 0.076966 0.056 Uiso 1 1 calc R U . . .
C113 C 0.4239(3) -0.0020(2) 0.23982(13) 0.0248(4) Uani 1 1 d . . . . .
H11G H 0.396764 0.033723 0.285581 0.037 Uiso 1 1 calc R U . . .
H11H H 0.495000 -0.078602 0.254460 0.037 Uiso 1 1 calc R U . . .
H11I H 0.331726 -0.025117 0.216920 0.037 Uiso 1 1 calc R U . . .
C130 C 0.3555(3) 0.59079(19) 0.12550(12) 0.0220(4) Uani 1 1 d . . . . .
C131 C 0.2039(3) 0.6631(2) 0.13880(14) 0.0308(5) Uani 1 1 d . . . . .
H13A H 0.126565 0.645688 0.103485 0.046 Uiso 1 1 calc R U . . .
H13B H 0.215680 0.755410 0.129452 0.046 Uiso 1 1 calc R U . . .
H13C H 0.172167 0.634748 0.192002 0.046 Uiso 1 1 calc R U . . .
C132 C 0.4754(4) 0.6148(2) 0.18251(15) 0.0376(6) Uani 1 1 d . . . . .
H13D H 0.444728 0.580406 0.235157 0.056 Uiso 1 1 calc R U . . .
H13E H 0.484019 0.707235 0.176588 0.056 Uiso 1 1 calc R U . . .
H13F H 0.574129 0.572100 0.172190 0.056 Uiso 1 1 calc R U . . .
C133 C 0.4098(3) 0.6415(2) 0.04324(14) 0.0297(5) Uani 1 1 d . . . . .
H13G H 0.510410 0.599378 0.035689 0.045 Uiso 1 1 calc R U . . .
H13H H 0.416156 0.734397 0.035855 0.045 Uiso 1 1 calc R U . . .
H13I H 0.337238 0.622966 0.005895 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P2 2.2667(6) . ?
Co1 P3 2.2281(6) . ?
Co1 P4 2.2669(6) . ?
Co1 C10 2.0675(18) . ?
Co1 C11 2.069(2) . ?
Co1 C12 2.0528(19) . ?
Co1 C13 2.0891(19) . ?
Co1 C14 2.0479(19) . ?
P1 H1 1.30(3) . ?
P1 P2 2.1659(7) . ?
P1 P4 2.1676(7) . ?
P1 O1 1.5200(15) . ?
P2 P3 2.1984(8) . ?
P3 P4 2.1938(8) . ?
Na1 Na1 3.3688(16) 2_566 ?
Na1 O1 2.2987(17) . ?
Na1 O1 2.3414(18) 2_566 ?
Na1 O2 2.3760(19) . ?
Na1 O3 2.4815(16) . ?
Na1 O4 2.3829(19) . ?
Na1 O5 2.586(2) . ?
O2 C1 1.369(4) . ?
O2 C2 1.423(3) . ?
O3 C3 1.416(3) . ?
O3 C4 1.424(3) . ?
O4 C5 1.422(4) . ?
O4 C6 1.416(4) . ?
O5 C7 1.413(3) . ?
O5 C8 1.418(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.502(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.501(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.459(3) . ?
C10 C14 1.435(3) . ?
C10 C100 1.540(3) . ?
C11 C12 1.444(3) . ?
C11 C110 1.539(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(3) . ?
C13 C14 1.430(3) . ?
C13 C130 1.517(3) . ?
C14 H14 0.9500 . ?
C100 C101 1.532(3) . ?
C100 C102 1.524(3) . ?
C100 C103 1.541(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C110 C111 1.546(3) . ?
C110 C112 1.535(3) . ?
C110 C113 1.542(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C130 C131 1.525(3) . ?
C130 C132 1.535(3) . ?
C130 C133 1.542(3) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?

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
P2 Co1 P4 83.42(2) . . ?
P3 Co1 P2 58.56(2) . . ?
P3 Co1 P4 58.42(2) . . ?
C10 Co1 P2 144.54(6) . . ?
C10 Co1 P3 111.39(5) . . ?
C10 Co1 P4 122.25(6) . . ?
C10 Co1 C11 41.32(8) . . ?
C10 Co1 C13 69.02(7) . . ?
C11 Co1 P2 109.41(6) . . ?
C11 Co1 P3 118.02(6) . . ?
C11 Co1 P4 162.94(6) . . ?
C11 Co1 C13 68.92(8) . . ?
C12 Co1 P2 102.87(6) . . ?
C12 Co1 P3 149.65(6) . . ?
C12 Co1 P4 149.14(6) . . ?
C12 Co1 C10 68.48(7) . . ?
C12 Co1 C11 41.00(7) . . ?
C12 Co1 C13 39.76(8) . . ?
C13 Co1 P2 126.86(6) . . ?
C13 Co1 P3 170.56(6) . . ?
C13 Co1 P4 112.95(6) . . ?
C14 Co1 P2 167.29(6) . . ?
C14 Co1 P3 133.92(6) . . ?
C14 Co1 P4 101.38(6) . . ?
C14 Co1 C10 40.80(7) . . ?
C14 Co1 C11 68.56(8) . . ?
C14 Co1 C12 67.03(8) . . ?
C14 Co1 C13 40.42(7) . . ?
P2 P1 H1 107.2(12) . . ?
P2 P1 P4 88.23(3) . . ?
P4 P1 H1 106.0(11) . . ?
O1 P1 H1 107.9(11) . . ?
O1 P1 P2 122.68(7) . . ?
O1 P1 P4 122.54(7) . . ?
P1 P2 Co1 85.50(2) . . ?
P1 P2 P3 85.11(3) . . ?
P3 P2 Co1 59.85(2) . . ?
P2 P3 Co1 61.60(2) . . ?
P4 P3 Co1 61.68(2) . . ?
P4 P3 P2 86.75(3) . . ?
P1 P4 Co1 85.46(2) . . ?
P1 P4 P3 85.18(3) . . ?
P3 P4 Co1 59.91(2) . . ?
Na1 Na1 P1 64.10(3) 2_566 2_566 ?
O1 Na1 P1 107.89(5) . 2_566 ?
O1 Na1 P1 21.55(4) 2_566 2_566 ?
O1 Na1 Na1 42.95(4) 2_566 2_566 ?
O1 Na1 Na1 43.95(4) . 2_566 ?
O1 Na1 O1 86.89(6) . 2_566 ?
O1 Na1 O2 95.74(7) . . ?
O1 Na1 O2 107.43(7) 2_566 . ?
O1 Na1 O3 87.47(6) 2_566 . ?
O1 Na1 O3 162.01(7) . . ?
O1 Na1 O4 101.20(7) . . ?
O1 Na1 O4 99.25(8) 2_566 . ?
O1 Na1 O5 159.77(7) 2_566 . ?
O1 Na1 O5 110.38(7) . . ?
O2 Na1 P1 99.86(6) . 2_566 ?
O2 Na1 Na1 106.05(6) . 2_566 ?
O2 Na1 O3 69.76(6) . . ?
O2 Na1 O4 149.04(8) . . ?
O2 Na1 O5 82.00(7) . . ?
O3 Na1 P1 65.98(4) . 2_566 ?
O3 Na1 Na1 128.19(6) . 2_566 ?
O3 Na1 O5 78.97(6) . . ?
O4 Na1 P1 99.31(6) . 2_566 ?
O4 Na1 Na1 104.14(6) . 2_566 ?
O4 Na1 O3 96.56(7) . . ?
O4 Na1 O5 67.89(7) . . ?
O5 Na1 P1 141.29(5) . 2_566 ?
O5 Na1 Na1 152.84(6) . 2_566 ?
P1 O1 Na1 124.00(9) . 2_566 ?
P1 O1 Na1 140.98(10) . . ?
Na1 O1 Na1 93.11(6) . 2_566 ?
C1 O2 Na1 126.7(2) . . ?
C1 O2 C2 113.7(2) . . ?
C2 O2 Na1 110.82(14) . . ?
C3 O3 Na1 110.99(13) . . ?
C3 O3 C4 110.94(18) . . ?
C4 O3 Na1 119.64(13) . . ?
C5 O4 Na1 120.29(17) . . ?
C6 O4 Na1 118.14(17) . . ?
C6 O4 C5 112.2(2) . . ?
C7 O5 Na1 103.37(18) . . ?
C7 O5 C8 111.3(2) . . ?
C8 O5 Na1 120.96(16) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 110.1 . . ?
O2 C2 H2B 110.1 . . ?
O2 C2 C3 107.8(2) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
O3 C3 C2 108.94(18) . . ?
O3 C3 H3A 109.9 . . ?
O3 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
O3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.8 . . ?
O4 C6 H6B 109.8 . . ?
O4 C6 C7 109.2(2) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
O5 C7 C6 109.0(2) . . ?
O5 C7 H7A 109.9 . . ?
O5 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 Co1 69.38(11) . . ?
C11 C10 C100 135.38(18) . . ?
C14 C10 Co1 68.87(11) . . ?
C14 C10 C11 106.48(16) . . ?
C14 C10 C100 117.74(18) . . ?
C100 C10 Co1 131.36(14) . . ?
C10 C11 Co1 69.30(11) . . ?
C10 C11 C110 133.52(17) . . ?
C12 C11 Co1 68.91(11) . . ?
C12 C11 C10 105.99(17) . . ?
C12 C11 C110 120.35(18) . . ?
C110 C11 Co1 129.28(14) . . ?
Co1 C12 H12 125.6 . . ?
C11 C12 Co1 70.08(11) . . ?
C11 C12 H12 124.4 . . ?
C13 C12 Co1 71.51(11) . . ?
C13 C12 C11 111.12(17) . . ?
C13 C12 H12 124.4 . . ?
C12 C13 Co1 68.73(11) . . ?
C12 C13 C14 105.80(17) . . ?
C12 C13 C130 128.93(18) . . ?
C14 C13 Co1 68.24(11) . . ?
C14 C13 C130 124.90(19) . . ?
C130 C13 Co1 132.73(14) . . ?
Co1 C14 H14 125.2 . . ?
C10 C14 Co1 70.33(11) . . ?
C10 C14 H14 124.7 . . ?
C13 C14 Co1 71.34(11) . . ?
C13 C14 C10 110.60(18) . . ?
C13 C14 H14 124.7 . . ?
C10 C100 C103 107.31(16) . . ?
C101 C100 C10 110.15(18) . . ?
C101 C100 C103 108.49(19) . . ?
C102 C100 C10 115.20(18) . . ?
C102 C100 C101 106.2(2) . . ?
C102 C100 C103 109.3(2) . . ?
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 C111 109.91(18) . . ?
C11 C110 C113 114.00(17) . . ?
C112 C110 C11 110.65(18) . . ?
C112 C110 C111 106.4(2) . . ?
C112 C110 C113 110.03(18) . . ?
C113 C110 C111 105.44(18) . . ?
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 112.01(18) . . ?
C13 C130 C132 110.01(19) . . ?
C13 C130 C133 107.76(16) . . ?
C131 C130 C132 109.5(2) . . ?
C131 C130 C133 109.27(19) . . ?
C132 C130 C133 108.25(19) . . ?
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 . . ?

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 -59.45(13) . . . . ?
Co1 C10 C11 C110 125.1(2) . . . . ?
Co1 C10 C14 C13 60.17(14) . . . . ?
Co1 C10 C100 C101 49.8(3) . . . . ?
Co1 C10 C100 C102 -70.3(3) . . . . ?
Co1 C10 C100 C103 167.76(16) . . . . ?
Co1 C11 C12 C13 -59.89(14) . . . . ?
Co1 C11 C110 C111 -85.3(2) . . . . ?
Co1 C11 C110 C112 157.46(17) . . . . ?
Co1 C11 C110 C113 32.8(3) . . . . ?
Co1 C12 C13 C14 -58.43(13) . . . . ?
Co1 C12 C13 C130 128.4(2) . . . . ?
Co1 C13 C14 C10 -59.57(13) . . . . ?
Co1 C13 C130 C131 -44.7(3) . . . . ?
Co1 C13 C130 C132 77.2(3) . . . . ?
Co1 C13 C130 C133 -164.97(17) . . . . ?
P2 P1 O1 Na1 -177.85(6) . . . 2_566 ?
P2 P1 O1 Na1 22.7(2) . . . . ?
P4 P1 O1 Na1 134.18(13) . . . . ?
P4 P1 O1 Na1 -66.39(13) . . . 2_566 ?
Na1 O2 C2 C3 -53.9(2) . . . . ?
Na1 O3 C3 C2 -39.1(2) . . . . ?
Na1 O4 C6 C7 28.1(3) . . . . ?
Na1 O5 C7 C6 58.5(2) . . . . ?
O2 C2 C3 O3 62.9(2) . . . . ?
O4 C6 C7 O5 -60.8(3) . . . . ?
C1 O2 C2 C3 156.1(3) . . . . ?
C4 O3 C3 C2 -174.67(19) . . . . ?
C5 O4 C6 C7 174.8(2) . . . . ?
C8 O5 C7 C6 -170.2(2) . . . . ?
C10 C11 C12 Co1 59.70(13) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C10 C11 C110 C111 176.3(2) . . . . ?
C10 C11 C110 C112 59.0(3) . . . . ?
C10 C11 C110 C113 -65.6(3) . . . . ?
C11 C10 C14 Co1 -59.46(13) . . . . ?
C11 C10 C14 C13 0.7(2) . . . . ?
C11 C10 C100 C101 152.8(2) . . . . ?
C11 C10 C100 C102 32.7(3) . . . . ?
C11 C10 C100 C103 -89.3(3) . . . . ?
C11 C12 C13 Co1 59.05(14) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C11 C12 C13 C130 -172.52(19) . . . . ?
C12 C11 C110 C111 1.3(3) . . . . ?
C12 C11 C110 C112 -116.0(2) . . . . ?
C12 C11 C110 C113 119.4(2) . . . . ?
C12 C13 C14 Co1 58.74(13) . . . . ?
C12 C13 C14 C10 -0.8(2) . . . . ?
C12 C13 C130 C131 -141.1(2) . . . . ?
C12 C13 C130 C132 -19.2(3) . . . . ?
C12 C13 C130 C133 98.6(3) . . . . ?
C14 C10 C11 Co1 59.13(13) . . . . ?
C14 C10 C11 C12 -0.3(2) . . . . ?
C14 C10 C11 C110 -175.8(2) . . . . ?
C14 C10 C100 C101 -35.6(2) . . . . ?
C14 C10 C100 C102 -155.7(2) . . . . ?
C14 C10 C100 C103 82.3(2) . . . . ?
C14 C13 C130 C131 46.9(3) . . . . ?
C14 C13 C130 C132 168.9(2) . . . . ?
C14 C13 C130 C133 -73.3(3) . . . . ?
C100 C10 C11 Co1 -128.6(2) . . . . ?
C100 C10 C11 C12 172.0(2) . . . . ?
C100 C10 C11 C110 -3.5(4) . . . . ?
C100 C10 C14 Co1 126.67(16) . . . . ?
C100 C10 C14 C13 -173.16(16) . . . . ?
C110 C11 C12 Co1 -124.10(17) . . . . ?
C110 C11 C12 C13 176.01(17) . . . . ?
C130 C13 C14 Co1 -127.76(19) . . . . ?
C130 C13 C14 C10 172.67(18) . . . . ?

_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 3.531
_oxdiff_exptl_absorpt_empirical_full_min 0.443
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pim_688_mo_ap_abs_twin_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1984453'
loop_
_audit_author_name
_audit_author_address
'Dr. Michael Seidl'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C21 H40 Co P4 Si), 2(C16 H32 Li O8), 1.5(C4 H8 O)'
_chemical_formula_sum            'C80 H156 Co2 Li2 O17.50 P8 Si2'
_chemical_formula_weight         1833.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H152Co2Li2O17P8Si2
_chemical_oxdiff_usercomment     'bright brown plate'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4740(7)
_cell_length_b                   18.2968(4)
_cell_length_c                   19.7326(6)
_cell_angle_alpha                87.037(2)
_cell_angle_beta                 77.660(4)
_cell_angle_gamma                86.306(3)
_cell_volume                     5090.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.9430
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 14 -17 0.0585
13 -14 17 0.0585
1 -25 -6 0.1399
14 14 -9 0.0648
-15 -13 9 0.0360
-11 -22 -1 0.0945
-1 20 17 0.1908
20 1 4 0.0297
-20 -1 -4 0.0148
1 18 -19 0.0783
0 -19 18 0.0493
20 1 1 0.0230
10 -18 -10 0.1305
20 -5 7 0.0279
1 13 -22 0.0907

_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.045
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
-13.0693 14.0437 -17.0028 0.2288 0.9585 -0.2060
13.0693 -14.0437 17.0028 -0.2288 -0.9585 0.2060
1.0022 -25.0314 -6.0084 -0.0604 -0.3098 0.9446
14.4138 13.9753 -8.9994 -0.9053 0.2412 -0.3519
-15.3284 -12.9719 8.9997 0.9441 -0.2064 0.3185
-11.1950 -21.9953 -1.0061 0.5950 -0.1712 0.7757
-1.0234 20.0294 17.0110 0.2931 -0.0828 -0.9427
20.3285 0.9499 4.0021 -0.8798 -0.4597 -0.1126
-20.3285 -0.9499 -4.0021 0.8798 0.4597 0.1126
0.6564 18.0121 -19.0023 -0.4691 0.8377 -0.3234
-0.0516 -19.0150 18.0017 0.4256 -0.8395 0.3724
20.3994 0.9489 1.0010 -0.9407 -0.3787 -0.0667
10.3644 -18.0492 -10.0079 -0.6045 -0.2419 0.7591
19.7439 -5.0542 7.0016 -0.7703 -0.6409 0.0466
1.2995 13.0041 -22.0046 -0.5365 0.8171 -0.1072

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26773
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.125
_diffrn_reflns_theta_max         25.125
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  21.00   0.25  100.00    --   -8.61 -57.00-120.00  324
  2  ω    -84.00  15.00   0.25  100.00    --   -8.61 -38.00  30.00  396
  3  ω    -35.00  53.00   0.25  100.00    --   -8.61  38.00-150.00  352
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0468692000
_diffrn_orient_matrix_UB_12      -0.0040726000
_diffrn_orient_matrix_UB_13      0.0192082000
_diffrn_orient_matrix_UB_21      -0.0180674000
_diffrn_orient_matrix_UB_22      0.0182345000
_diffrn_orient_matrix_UB_23      -0.0274233000
_diffrn_orient_matrix_UB_31      -0.0009297000
_diffrn_orient_matrix_UB_32      -0.0340926000
_diffrn_orient_matrix_UB_33      -0.0153290000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15803
_reflns_number_total             26773
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         26773
_refine_ls_number_restraints     1102
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      0.906
_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)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5174(5)
 0.4826(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O19-C86 = O19-C83
 1.45 with sigma of 0.02
 C75-C76 = C76-C77 = C77-C78
 1.45 with sigma of 0.02
 O17-C75 = O17-C78
 1.45 with sigma of 0.02
 C75-C78
 2.3 with sigma of 0.02
 C81-C82 \\sim C81-C80 \\sim C80-C79
 with sigma of 0.02
 C82A-C81 \\sim C82-C81
 with sigma of 0.02
 O18-C82A \\sim O18-C82
 with sigma of 0.02
 O19-C84 \\sim O19-C85
 with sigma of 0.04
 O19-C83 \\sim O19-C86
 with sigma of 0.02
 C84-C86 \\sim C83-C85
 with sigma of 0.04
 C83-C84 \\sim C84-C85 \\sim C85-C86
 with sigma of 0.02
 C78-C76 \\sim C77-C75
 with sigma of 0.02
 O9A-C66A \\sim O9A-C59A \\sim O9B-C66B \\sim O9B-C59B \\sim O10A-C60A \\sim
O10B-C60B \\sim O10A-C61A
 \\sim O10B-C61B \\sim O11A-C62A \\sim O11B-C62B \\sim O11A-C63A \\sim
O11B-C63B \\sim O12A-C64A \\sim O12B-
 C64B \\sim O12A-C65A \\sim O12B-C65B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C81 \\sim C82A \\sim C82 \\sim O18: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C51B \\sim C54A \\sim C52B \\sim C55A \\sim C56A \\sim C53B \\sim C54B \\sim
C57A \\sim C58A \\sim C55B \\sim C56B \\sim C51A \\sim O8B \\sim C57B \\sim
C52A \\sim C58B \\sim C53A \\sim O7B \\sim O5B: within 1.9A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 1.9A
C45A \\sim C44B \\sim C43B \\sim O1B \\sim C43A \\sim C50B \\sim C49B \\sim O4B
\\sim C50A \\sim O1A \\sim C49A \\sim C48B \\sim O4A \\sim C47B \\sim C48A
\\sim O3B \\sim C46B \\sim C47A \\sim C45B \\sim C46A: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
O19 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 1.9A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.9A
O17 \\sim C78 \\sim C77 \\sim C76 \\sim C75: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O9A \\sim O9B \\sim C59A \\sim C66B \\sim C66A \\sim C65B \\sim O12B \\sim C65A
\\sim O12A \\sim C64B \\sim C64A \\sim C63B \\sim C63A \\sim O11B \\sim O11A
\\sim C62B \\sim C62A \\sim C61B \\sim C61A \\sim O10B \\sim O10A \\sim C60A
\\sim C60B \\sim C59B: within 1.9A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.9A
Uanis(O17) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Fixed Sof: O11A(0.53) O10A(0.53) O7A(0.7) O1A(0.7) C43A(0.7) H43A(0.7)
 H43B(0.7) O3A(0.7) O5A(0.7) O8A(0.7) O2A(0.7) O6A(0.7) O4A(0.7) O12A(0.53)
 C54A(0.7) H54A(0.7) H54B(0.7) C56A(0.7) H56A(0.7) H56B(0.7) C45A(0.7)
 H45A(0.7) H45B(0.7) O9A(0.53) C52A(0.7) H52A(0.7) H52B(0.7) C58A(0.7)
 H58A(0.7) H58B(0.7) C55A(0.7) H55A(0.7) H55B(0.7) C47A(0.7) H47A(0.7)
 H47B(0.7) C51A(0.7) H51A(0.7) H51B(0.7) C48A(0.7) H48A(0.7) H48B(0.7)
 C49A(0.7) H49A(0.7) H49B(0.7) C44A(0.7) H44A(0.7) H44B(0.7) C57A(0.7)
 H57A(0.7) H57B(0.7) C53A(0.7) H53A(0.7) H53B(0.7) C50A(0.7) H50A(0.7)
 H50B(0.7) C46A(0.7) H46A(0.7) H46B(0.7) C82(0.54) H82A(0.54) H82B(0.54)
 H81A(0.54) H81B(0.54) H81C(0.46) H81D(0.46) C52B(0.3) H52C(0.3) H52D(0.3)
 C51B(0.3) H51C(0.3) H51D(0.3) O5B(0.3) O6B(0.3) C53B(0.3) H53C(0.3) H53D(0.3)
 C54B(0.3) H54C(0.3) H54D(0.3) O7B(0.3) C55B(0.3) H55C(0.3) H55D(0.3) C56B(0.3)
 H56C(0.3) H56D(0.3) O8B(0.3) C57B(0.3) H57C(0.3) H57D(0.3) C58B(0.3) H58C(0.3)
 H58D(0.3) O4B(0.3) C49B(0.3) H49C(0.3) H49D(0.3) O2B(0.3) O1B(0.3) O3B(0.3)
 C43B(0.3) H43C(0.3) H43D(0.3) C45B(0.3) H45C(0.3) H45D(0.3) C46B(0.3)
 H46C(0.3) H46D(0.3) C47B(0.3) H47C(0.3) H47D(0.3) C50B(0.3) H50C(0.3)
 H50D(0.3) C48B(0.3) H48C(0.3) H48D(0.3) C44B(0.3) H44C(0.3) H44D(0.3)
 C63A(0.53) H63A(0.53) H63B(0.53) C62A(0.53) H62A(0.53) H62B(0.53) C60A(0.53)
 H60A(0.53) H60B(0.53) C65A(0.53) H65A(0.53) H65B(0.53) C66A(0.53) H66A(0.53)
 H66B(0.53) C61A(0.53) H61A(0.53) H61B(0.53) C59A(0.53) H59A(0.53) H59B(0.53)
 C64A(0.53) H64A(0.53) H64B(0.53) O11B(0.47) O10B(0.47) O12B(0.47) O9B(0.47)
 C63B(0.47) H63C(0.47) H63D(0.47) C62B(0.47) H62C(0.47) H62D(0.47) C60B(0.47)
 H60C(0.47) H60D(0.47) C65B(0.47) H65C(0.47) H65D(0.47) C66B(0.47) H66C(0.47)
 H66D(0.47) C61B(0.47) H61C(0.47) H61D(0.47) C59B(0.47) H59C(0.47) H59D(0.47)
 C64B(0.47) H64C(0.47) H64D(0.47) O17(0.25) C78(0.25) H78A(0.25) H78B(0.25)
 C77(0.25) H77A(0.25) H77B(0.25) C76(0.25) H76A(0.25) H76B(0.25) C75(0.25)
 H75B(0.25) H75A(0.25) O19(0.25) C83(0.25) H83A(0.25) H83B(0.25) C84(0.25)
 H84A(0.25) H84B(0.25) C85(0.25) H85A(0.25) H85B(0.25) C86(0.25) H86A(0.25)
 H86B(0.25) C82A(0.46) H82C(0.46) H82D(0.46)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C1(H1A,H1B), C43A(H43A,H43B), C54A(H54A,H54B), C56A(H56A,
 H56B), C71(H71A,H71B), C68(H68A,H68B), C45A(H45A,H45B), C74(H74A,H74B),
 C70(H70A,H70B), C52A(H52A,H52B), C72(H72A,H72B), C58A(H58A,H58B), C69(H69A,
 H69B), C55A(H55A,H55B), C47A(H47A,H47B), C51A(H51A,H51B), C67(H67A,H67B),
 C73(H73A,H73B), C48A(H48A,H48B), C49A(H49A,H49B), C44A(H44A,H44B), C57A(H57A,
 H57B), C53A(H53A,H53B), C50A(H50A,H50B), C46A(H46A,H46B), C79(H79A,H79B),
 C80(H80A,H80B), C82(H82A,H82B), C81(H81A,H81B), C81(H81C,H81D), C52B(H52C,
 H52D), C51B(H51C,H51D), C53B(H53C,H53D), C54B(H54C,H54D), C55B(H55C,H55D),
 C56B(H56C,H56D), C57B(H57C,H57D), C58B(H58C,H58D), C49B(H49C,H49D), C43B(H43C,
 H43D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C50B(H50C,H50D),
 C48B(H48C,H48D), C44B(H44C,H44D), C63A(H63A,H63B), C62A(H62A,H62B), C60A(H60A,
 H60B), C65A(H65A,H65B), C66A(H66A,H66B), C61A(H61A,H61B), C59A(H59A,H59B),
 C64A(H64A,H64B), C63B(H63C,H63D), C62B(H62C,H62D), C60B(H60C,H60D), C65B(H65C,
 H65D), C66B(H66C,H66D), C61B(H61C,H61D), C59B(H59C,H59D), C64B(H64C,H64D),
 C78(H78A,H78B), C77(H77A,H77B), C76(H76A,H76B), C75(H75B,H75A), C83(H83A,H83B),
  C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C82A(H82C,H82D)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C28(H28), C7(H7), C30(H30)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C37(H37A,H37B,
 H37C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C32(H32A,
 H32B,H32C), C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C25(H25A,H25B,H25C),
 C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C19(H19A,H19B,
 H19C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C41(H41A,H41B,H41C), C38(H38A,H38B,
 H38C), C4(H4A,H4B,H4C), C40(H40A,H40B,H40C), C21(H21A,H21B,H21C), C23(H23A,
 H23B,H23C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.27922(5) 0.43927(3) 0.78906(3) 0.02094(16) Uani 1 1 d . . . . .
Co2 Co 0.72810(5) -0.08707(3) 0.72663(3) 0.02407(17) Uani 1 1 d . . . . .
P7 P 0.64104(10) -0.02633(6) 0.81580(6) 0.0287(3) Uani 1 1 d . . . . .
P4 P 0.33438(10) 0.55163(6) 0.75860(6) 0.0278(3) Uani 1 1 d . . . . .
P6 P 0.67068(10) 0.02922(6) 0.71301(6) 0.0297(3) Uani 1 1 d . . . . .
P3 P 0.35519(10) 0.49698(6) 0.85599(6) 0.0294(3) Uani 1 1 d . . . . .
P1 P 0.47349(10) 0.50483(6) 0.70231(6) 0.0283(3) Uani 1 1 d . . . . .
P2 P 0.43606(10) 0.41709(6) 0.78445(6) 0.0273(3) Uani 1 1 d . . . . .
P8 P 0.56924(10) -0.09844(6) 0.76098(6) 0.0301(3) Uani 1 1 d . . . . .
P5 P 0.53318(10) -0.00457(6) 0.69301(6) 0.0307(3) Uani 1 1 d . . . . .
Si2 Si 0.31654(11) 0.03679(7) 0.75650(7) 0.0331(4) Uani 1 1 d . . . . .
Si1 Si 0.68725(11) 0.52374(7) 0.69533(7) 0.0352(4) Uani 1 1 d . . . . .
O15 O 0.5304(3) 0.14165(16) 1.02865(16) 0.0465(10) Uani 1 1 d . . . . .
O16 O 0.4905(3) 0.22388(16) 0.91919(19) 0.0573(12) Uani 1 1 d . . . . .
O14 O 0.7233(3) 0.14206(17) 0.98241(18) 0.0514(11) Uani 1 1 d . . . . .
O11A O 0.6423(11) 0.2484(14) 1.0942(13) 0.047(4) Uani 0.53 1 d D U P A 1
O13 O 0.6828(3) 0.22810(17) 0.87202(17) 0.0557(11) Uani 1 1 d . . . . .
C5 C 0.1318(3) 0.44194(19) 0.8131(2) 0.0223(11) Uani 1 1 d . . . . .
C9 C 0.1689(3) 0.4356(2) 0.7394(2) 0.0229(11) Uani 1 1 d . . . . .
H9 H 0.155407 0.470202 0.704767 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2275(3) 0.3718(2) 0.7259(2) 0.0209(11) Uani 1 1 d . . . . .
C28 C 0.8493(3) -0.0984(2) 0.6513(2) 0.0276(12) Uani 1 1 d . . . . .
H28 H 0.867551 -0.064187 0.613624 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2743(4) 0.3418(2) 0.6552(2) 0.0290(12) Uani 1 1 d . . . . .
O10A O 0.749(2) 0.3106(8) 0.9804(8) 0.056(4) Uani 0.53 1 d D U P A 1
C22 C 0.4432(4) 0.0535(2) 0.7531(2) 0.0331(13) Uani 1 1 d . . . . .
H22A H 0.455225 0.045673 0.800525 0.040 Uiso 1 1 calc R U . . .
H22B H 0.453397 0.105598 0.739083 0.040 Uiso 1 1 calc R U . . .
C1 C 0.5635(4) 0.5558(2) 0.7332(2) 0.0313(13) Uani 1 1 d . . . . .
H1A H 0.554871 0.608603 0.720973 0.038 Uiso 1 1 calc R U . . .
H1B H 0.552596 0.550155 0.784368 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1708(3) 0.3778(2) 0.8460(2) 0.0232(11) Uani 1 1 d . . . . .
C7 C 0.2281(3) 0.3365(2) 0.7911(2) 0.0244(11) Uani 1 1 d . . . . .
H7 H 0.261847 0.291303 0.797666 0.029 Uiso 1 1 calc R U . . .
O7A O 0.7989(5) 0.2236(3) 0.3542(2) 0.0426(14) Uani 0.7 1 d . . P B 1
C10 C 0.0596(3) 0.5051(2) 0.8407(2) 0.0236(11) Uani 1 1 d . . . . .
C12 C 0.0979(4) 0.5584(2) 0.8839(2) 0.0353(13) Uani 1 1 d . . . . .
H12A H 0.116433 0.531660 0.923705 0.053 Uiso 1 1 calc R U . . .
H12B H 0.048703 0.596456 0.900551 0.053 Uiso 1 1 calc R U . . .
H12C H 0.153213 0.581162 0.855157 0.053 Uiso 1 1 calc R U . . .
O1A O 0.7066(4) 0.2623(2) 0.5799(3) 0.0373(12) Uani 0.7 1 d . U P B 1
C43A C 0.6132(13) 0.2608(13) 0.6207(10) 0.032(3) Uani 0.7 1 d . U P B 1
H43A H 0.573941 0.302439 0.605943 0.039 Uiso 0.7 1 calc R U P B 1
H43B H 0.614858 0.266604 0.670052 0.039 Uiso 0.7 1 calc R U P B 1
C34 C 0.7456(4) -0.2332(3) 0.8595(2) 0.0486(16) Uani 1 1 d . . . . .
H34A H 0.689389 -0.200245 0.859924 0.073 Uiso 1 1 calc R U . . .
H34B H 0.745904 -0.252131 0.906861 0.073 Uiso 1 1 calc R U . . .
H34C H 0.744506 -0.274119 0.829651 0.073 Uiso 1 1 calc R U . . .
O3A O 0.7006(5) 0.1072(3) 0.4580(2) 0.0353(13) Uani 0.7 1 d . . P B 1
O5A O 0.5968(5) 0.3444(2) 0.4807(2) 0.0397(14) Uani 0.7 1 d . . P B 1
C17 C 0.2417(4) 0.2964(2) 0.9293(2) 0.0444(15) Uani 1 1 d . . . . .
H17A H 0.299713 0.322392 0.911866 0.067 Uiso 1 1 calc R U . . .
H17B H 0.243310 0.252419 0.902635 0.067 Uiso 1 1 calc R U . . .
H17C H 0.237316 0.282134 0.978405 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7946(4) -0.1580(2) 0.6493(2) 0.0297(12) Uani 1 1 d . . . . .
C30 C 0.7827(4) -0.1935(2) 0.7155(2) 0.0284(12) Uani 1 1 d . . . . .
H30 H 0.747367 -0.235703 0.729290 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8743(4) -0.0954(2) 0.7170(2) 0.0287(12) Uani 1 1 d . . . . .
C26 C 0.8306(3) -0.1574(2) 0.7586(2) 0.0263(12) Uani 1 1 d . . . . .
C37 C 0.8954(4) 0.0160(2) 0.7863(3) 0.0444(15) Uani 1 1 d . . . . .
H37A H 0.842471 0.043809 0.771491 0.067 Uiso 1 1 calc R U . . .
H37B H 0.942098 0.049898 0.793067 0.067 Uiso 1 1 calc R U . . .
H37C H 0.871766 -0.011139 0.830069 0.067 Uiso 1 1 calc R U . . .
O8A O 0.6054(4) 0.2334(2) 0.3901(3) 0.0392(13) Uani 0.7 1 d . . P B 1
O2A O 0.5633(4) 0.1899(3) 0.5420(3) 0.0369(14) Uani 0.7 1 d . . P B 1
C31 C 0.8345(4) -0.1912(2) 0.8318(2) 0.0363(14) Uani 1 1 d . . . . .
C35 C 0.9423(4) -0.0383(2) 0.7301(2) 0.0331(13) Uani 1 1 d . . . . .
C14 C 0.1559(4) 0.3464(2) 0.9215(2) 0.0296(12) Uani 1 1 d . . . . .
C13 C -0.0336(4) 0.4747(2) 0.8812(3) 0.0419(14) Uani 1 1 d . . . . .
H13A H -0.056975 0.441460 0.852050 0.063 Uiso 1 1 calc R U . . .
H13B H -0.080635 0.515294 0.893962 0.063 Uiso 1 1 calc R U . . .
H13C H -0.022578 0.447918 0.923277 0.063 Uiso 1 1 calc R U . . .
O6A O 0.7921(4) 0.3348(3) 0.4461(2) 0.0410(14) Uani 0.7 1 d . . P B 1
O4A O 0.8448(4) 0.1784(3) 0.4965(3) 0.0434(13) Uani 0.7 1 d . U P B 1
O12A O 0.4722(8) 0.2975(4) 1.0638(4) 0.041(2) Uani 0.53 1 d D U P A 1
C16 C 0.1434(4) 0.4038(2) 0.9762(2) 0.0450(15) Uani 1 1 d . . . . .
H16A H 0.084654 0.433593 0.976201 0.067 Uiso 1 1 calc R U . . .
H16B H 0.197229 0.435350 0.965764 0.067 Uiso 1 1 calc R U . . .
H16C H 0.140179 0.379413 1.022014 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0333(4) 0.5508(2) 0.7786(2) 0.0405(14) Uani 1 1 d . . . . .
H11A H 0.090285 0.571755 0.750364 0.061 Uiso 1 1 calc R U . . .
H11B H -0.013231 0.590414 0.795981 0.061 Uiso 1 1 calc R U . . .
H11C H 0.006191 0.519140 0.750220 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8401(4) -0.1375(2) 0.8871(2) 0.0456(15) Uani 1 1 d . . . . .
H32A H 0.898430 -0.111214 0.872972 0.068 Uiso 1 1 calc R U . . .
H32B H 0.840090 -0.164421 0.931324 0.068 Uiso 1 1 calc R U . . .
H32C H 0.785248 -0.102308 0.892534 0.068 Uiso 1 1 calc R U . . .
C54A C 0.8746(19) 0.2726(11) 0.3500(11) 0.045(4) Uani 0.7 1 d . U P B 1
H54A H 0.909235 0.277695 0.301144 0.054 Uiso 0.7 1 calc R U P B 1
H54B H 0.919630 0.251069 0.377826 0.054 Uiso 0.7 1 calc R U P B 1
C56A C 0.6551(17) 0.1997(13) 0.3280(14) 0.048(5) Uani 0.7 1 d . U P B 1
H56A H 0.616318 0.206194 0.292220 0.057 Uiso 0.7 1 calc R U P B 1
H56B H 0.665282 0.146459 0.337552 0.057 Uiso 0.7 1 calc R U P B 1
C71 C 0.4742(5) 0.1115(3) 0.9908(3) 0.0628(19) Uani 1 1 d . . . . .
H71A H 0.427931 0.080093 1.021137 0.075 Uiso 1 1 calc R U . . .
H71B H 0.513237 0.081348 0.953854 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7656(4) -0.1851(2) 0.5855(2) 0.0389(14) Uani 1 1 d . . . . .
C68 C 0.7875(4) 0.1487(3) 0.9150(3) 0.0505(15) Uani 1 1 d . . . . .
H68A H 0.827914 0.102918 0.906772 0.061 Uiso 1 1 calc R U . . .
H68B H 0.829434 0.189270 0.915422 0.061 Uiso 1 1 calc R U . . .
C45A C 0.5445(14) 0.1198(8) 0.5200(11) 0.033(3) Uani 0.7 1 d . U P B 1
H45A H 0.519712 0.126694 0.476944 0.040 Uiso 0.7 1 calc R U P B 1
H45B H 0.495308 0.097133 0.556190 0.040 Uiso 0.7 1 calc R U P B 1
O9A O 0.5784(8) 0.3616(5) 0.9474(4) 0.039(2) Uani 0.53 1 d D U P A 1
C74 C 0.6145(5) 0.2436(3) 0.8275(3) 0.0548(18) Uani 1 1 d . . . . .
H74A H 0.597533 0.296892 0.826665 0.066 Uiso 1 1 calc R U . . .
H74B H 0.644541 0.230167 0.779504 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2908(5) 0.4036(2) 0.5996(2) 0.0567(18) Uani 1 1 d . . . . .
H20A H 0.230548 0.430846 0.598490 0.085 Uiso 1 1 calc R U . . .
H20B H 0.316627 0.382781 0.554249 0.085 Uiso 1 1 calc R U . . .
H20C H 0.335678 0.436708 0.610507 0.085 Uiso 1 1 calc R U . . .
C70 C 0.5955(4) 0.0877(2) 1.0523(3) 0.0466(16) Uani 1 1 d . . . . .
H70A H 0.563747 0.041123 1.065132 0.056 Uiso 1 1 calc R U . . .
H70B H 0.613234 0.105077 1.094266 0.056 Uiso 1 1 calc R U . . .
C36 C 1.0331(4) -0.0766(3) 0.7487(3) 0.0470(15) Uani 1 1 d . . . . .
H36A H 1.016143 -0.105053 0.792536 0.070 Uiso 1 1 calc R U . . .
H36B H 1.076936 -0.039424 0.753464 0.070 Uiso 1 1 calc R U . . .
H36C H 1.063686 -0.109348 0.711697 0.070 Uiso 1 1 calc R U . . .
C52A C 0.7392(10) 0.3984(10) 0.4754(11) 0.030(3) Uani 0.7 1 d . U P B 1
H52A H 0.775363 0.442143 0.458402 0.036 Uiso 0.7 1 calc R U P B 1
H52B H 0.731347 0.394432 0.526517 0.036 Uiso 0.7 1 calc R U P B 1
C25 C 0.2886(4) -0.0572(2) 0.7921(3) 0.0499(15) Uani 1 1 d . . . . .
H25A H 0.343456 -0.091080 0.776599 0.075 Uiso 1 1 calc R U . . .
H25B H 0.234128 -0.072960 0.775478 0.075 Uiso 1 1 calc R U . . .
H25C H 0.273385 -0.057200 0.842920 0.075 Uiso 1 1 calc R U . . .
C72 C 0.4244(4) 0.1741(3) 0.9599(3) 0.0515(16) Uani 1 1 d . . . . .
H72A H 0.385291 0.155158 0.929898 0.062 Uiso 1 1 calc R U . . .
H72B H 0.381496 0.201055 0.997466 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9229(4) -0.2465(3) 0.8225(3) 0.0538(17) Uani 1 1 d . . . . .
H33A H 0.917823 -0.282716 0.788791 0.081 Uiso 1 1 calc R U . . .
H33B H 0.925679 -0.271470 0.867213 0.081 Uiso 1 1 calc R U . . .
H33C H 0.980511 -0.219857 0.805707 0.081 Uiso 1 1 calc R U . . .
C15 C 0.0696(4) 0.2989(3) 0.9370(2) 0.0532(17) Uani 1 1 d . . . . .
H15A H 0.062908 0.276254 0.983727 0.080 Uiso 1 1 calc R U . . .
H15B H 0.078514 0.260547 0.902922 0.080 Uiso 1 1 calc R U . . .
H15C H 0.012473 0.329598 0.934062 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2401(4) 0.1044(3) 0.8141(3) 0.0627(18) Uani 1 1 d . . . . .
H24A H 0.254672 0.099626 0.860461 0.094 Uiso 1 1 calc R U . . .
H24B H 0.173378 0.095061 0.817394 0.094 Uiso 1 1 calc R U . . .
H24C H 0.252177 0.154161 0.794726 0.094 Uiso 1 1 calc R U . . .
C19 C 0.3680(4) 0.3007(3) 0.6567(2) 0.0513(16) Uani 1 1 d . . . . .
H19A H 0.413292 0.334941 0.665175 0.077 Uiso 1 1 calc R U . . .
H19B H 0.392534 0.278073 0.612016 0.077 Uiso 1 1 calc R U . . .
H19C H 0.358800 0.262595 0.693873 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7130(4) 0.5487(3) 0.6002(2) 0.0522(16) Uani 1 1 d . . . . .
H3A H 0.667275 0.526720 0.578323 0.078 Uiso 1 1 calc R U . . .
H3B H 0.777221 0.530376 0.579078 0.078 Uiso 1 1 calc R U . . .
H3C H 0.707825 0.602155 0.593482 0.078 Uiso 1 1 calc R U . . .
C58A C 0.520(3) 0.3341(15) 0.4494(18) 0.044(4) Uani 0.7 1 d . U P B 1
H58A H 0.486218 0.381880 0.443334 0.053 Uiso 0.7 1 calc R U P B 1
H58B H 0.475472 0.301690 0.479856 0.053 Uiso 0.7 1 calc R U P B 1
C69 C 0.6818(5) 0.0747(3) 0.9979(3) 0.0577(18) Uani 1 1 d . . . . .
H69A H 0.726031 0.038270 1.014942 0.069 Uiso 1 1 calc R U . . .
H69B H 0.665401 0.055996 0.956055 0.069 Uiso 1 1 calc R U . . .
C2 C 0.7016(4) 0.4222(2) 0.7075(3) 0.0638(19) Uani 1 1 d . . . . .
H2A H 0.693052 0.409012 0.757174 0.096 Uiso 1 1 calc R U . . .
H2B H 0.765114 0.405132 0.683467 0.096 Uiso 1 1 calc R U . . .
H2C H 0.654060 0.399014 0.688382 0.096 Uiso 1 1 calc R U . . .
C41 C 0.8428(5) -0.2421(3) 0.5539(3) 0.067(2) Uani 1 1 d . . . . .
H41A H 0.850877 -0.280182 0.589251 0.100 Uiso 1 1 calc R U . . .
H41B H 0.902588 -0.218279 0.537116 0.100 Uiso 1 1 calc R U . . .
H41C H 0.824241 -0.264404 0.515016 0.100 Uiso 1 1 calc R U . . .
C38 C 0.9755(4) 0.0086(2) 0.6634(3) 0.0448(15) Uani 1 1 d . . . . .
H38A H 1.005026 -0.023327 0.625510 0.067 Uiso 1 1 calc R U . . .
H38B H 1.021710 0.042486 0.671127 0.067 Uiso 1 1 calc R U . . .
H38C H 0.921009 0.036634 0.651161 0.067 Uiso 1 1 calc R U . . .
C55A C 0.7490(9) 0.2327(6) 0.3012(7) 0.039(3) Uani 0.7 1 d . U P B 1
H55A H 0.784066 0.207501 0.259372 0.047 Uiso 0.7 1 calc R U P B 1
H55B H 0.739773 0.285346 0.288800 0.047 Uiso 0.7 1 calc R U P B 1
C4 C 0.7723(4) 0.5685(3) 0.7376(3) 0.0613(18) Uani 1 1 d . . . . .
H4A H 0.764869 0.621803 0.730978 0.092 Uiso 1 1 calc R U . . .
H4B H 0.837281 0.551723 0.716472 0.092 Uiso 1 1 calc R U . . .
H4C H 0.759182 0.555218 0.787326 0.092 Uiso 1 1 calc R U . . .
C47A C 0.7949(11) 0.0752(10) 0.4523(9) 0.041(3) Uani 0.7 1 d . U P B 1
H47A H 0.833475 0.088767 0.406169 0.049 Uiso 0.7 1 calc R U P B 1
H47B H 0.792652 0.021123 0.455831 0.049 Uiso 0.7 1 calc R U P B 1
C51A C 0.6455(8) 0.4083(6) 0.4581(6) 0.035(3) Uani 0.7 1 d . U P B 1
H51A H 0.610174 0.451362 0.481503 0.042 Uiso 0.7 1 calc R U P B 1
H51B H 0.652104 0.416562 0.407373 0.042 Uiso 0.7 1 calc R U P B 1
C67 C 0.7374(5) 0.1627(3) 0.8578(3) 0.0601(18) Uani 1 1 d . . . . .
H67A H 0.783120 0.167502 0.812863 0.072 Uiso 1 1 calc R U . . .
H67B H 0.696370 0.121989 0.855454 0.072 Uiso 1 1 calc R U . . .
C40 C 0.6724(5) -0.2224(3) 0.6048(3) 0.0609(18) Uani 1 1 d . . . . .
H40A H 0.660101 -0.244797 0.563752 0.091 Uiso 1 1 calc R U . . .
H40B H 0.621082 -0.186073 0.621872 0.091 Uiso 1 1 calc R U . . .
H40C H 0.675966 -0.260400 0.641117 0.091 Uiso 1 1 calc R U . . .
C73 C 0.5283(5) 0.2040(3) 0.8505(3) 0.063(2) Uani 1 1 d . . . . .
H73A H 0.482561 0.217802 0.820578 0.076 Uiso 1 1 calc R U . . .
H73B H 0.542961 0.150432 0.848630 0.076 Uiso 1 1 calc R U . . .
C48A C 0.8407(7) 0.0997(4) 0.5073(5) 0.039(2) Uani 0.7 1 d . U P B 1
H48A H 0.802902 0.087118 0.553943 0.047 Uiso 0.7 1 calc R U P B 1
H48B H 0.905150 0.076246 0.502881 0.047 Uiso 0.7 1 calc R U P B 1
C21 C 0.2074(5) 0.2886(3) 0.6362(3) 0.0660(19) Uani 1 1 d . . . . .
H21A H 0.197790 0.248240 0.671123 0.099 Uiso 1 1 calc R U . . .
H21B H 0.235226 0.269071 0.590574 0.099 Uiso 1 1 calc R U . . .
H21C H 0.146421 0.314514 0.634727 0.099 Uiso 1 1 calc R U . . .
C49A C 0.8627(12) 0.2171(6) 0.5519(7) 0.041(2) Uani 0.7 1 d . U P B 1
H49A H 0.883108 0.266400 0.534301 0.050 Uiso 0.7 1 calc R U P B 1
H49B H 0.915399 0.191105 0.569573 0.050 Uiso 0.7 1 calc R U P B 1
C44A C 0.5687(6) 0.1897(4) 0.6136(4) 0.031(2) Uani 0.7 1 d . . P B 1
H44A H 0.608534 0.147108 0.625828 0.038 Uiso 0.7 1 calc R U P B 1
H44B H 0.504887 0.188108 0.644068 0.038 Uiso 0.7 1 calc R U P B 1
O18 O 0.9539(4) 0.2828(3) 0.6782(3) 0.1196(19) Uani 1 1 d D U . . .
C23 C 0.2919(5) 0.0494(3) 0.6679(3) 0.0694(19) Uani 1 1 d . . . . .
H23A H 0.312094 0.097471 0.647973 0.104 Uiso 1 1 calc R U . . .
H23B H 0.223874 0.046622 0.670432 0.104 Uiso 1 1 calc R U . . .
H23C H 0.326823 0.010873 0.638489 0.104 Uiso 1 1 calc R U . . .
C57A C 0.5548(8) 0.3001(5) 0.3792(5) 0.037(2) Uani 0.7 1 d . U P B 1
H57A H 0.500352 0.290955 0.358347 0.044 Uiso 0.7 1 calc R U P B 1
H57B H 0.596471 0.333545 0.347222 0.044 Uiso 0.7 1 calc R U P B 1
C53A C 0.8386(9) 0.3476(6) 0.3759(5) 0.046(3) Uani 0.7 1 d . U P B 1
H53A H 0.891768 0.379883 0.372848 0.055 Uiso 0.7 1 calc R U P B 1
H53B H 0.793954 0.370660 0.348505 0.055 Uiso 0.7 1 calc R U P B 1
C50A C 0.7791(6) 0.2252(4) 0.6100(5) 0.040(2) Uani 0.7 1 d . U P B 1
H50A H 0.759124 0.176575 0.630223 0.048 Uiso 0.7 1 calc R U P B 1
H50B H 0.793798 0.254258 0.646935 0.048 Uiso 0.7 1 calc R U P B 1
C46A C 0.6306(7) 0.0701(5) 0.5071(5) 0.036(2) Uani 0.7 1 d . U P B 1
H46A H 0.652804 0.058703 0.550738 0.044 Uiso 0.7 1 calc R U P B 1
H46B H 0.617167 0.023649 0.488418 0.044 Uiso 0.7 1 calc R U P B 1
C42 C 0.7577(5) -0.1230(3) 0.5327(3) 0.076(2) Uani 1 1 d . . . . .
H42A H 0.819870 -0.102667 0.515997 0.113 Uiso 1 1 calc R U . . .
H42B H 0.712369 -0.084637 0.554471 0.113 Uiso 1 1 calc R U . . .
H42C H 0.735840 -0.141712 0.493539 0.113 Uiso 1 1 calc R U . . .
C79 C 0.9774(6) 0.2108(3) 0.7035(4) 0.088(2) Uani 1 1 d D . . . .
H79A H 1.032848 0.188426 0.671433 0.105 Uiso 1 1 calc R U . . .
H79B H 0.923393 0.179164 0.707373 0.105 Uiso 1 1 calc R U . . .
C80 C 0.9994(5) 0.2185(3) 0.7726(3) 0.079(2) Uani 1 1 d D . . . .
H80A H 0.970097 0.180122 0.806098 0.095 Uiso 1 1 calc R U . . .
H80B H 1.068667 0.215378 0.769726 0.095 Uiso 1 1 calc R U . . .
Li2 Li 0.6078(6) 0.2461(4) 0.9838(4) 0.0351(19) Uani 1 1 d . . . . .
Li1 Li 0.6976(6) 0.2353(4) 0.4682(4) 0.034(2) Uani 1 1 d . . . . .
C82 C 0.9128(12) 0.3175(8) 0.7422(7) 0.100(4) Uani 0.54 1 d D U P C 1
H82A H 0.918536 0.371220 0.736020 0.119 Uiso 0.54 1 calc R U P C 1
H82B H 0.844691 0.307851 0.756123 0.119 Uiso 0.54 1 calc R U P C 1
C81 C 0.9586(6) 0.2906(3) 0.7923(4) 0.104(3) Uani 1 1 d D U . . .
H81A H 0.913644 0.287401 0.837667 0.125 Uiso 0.54 1 calc R U P C 1
H81B H 1.009020 0.323212 0.796270 0.125 Uiso 0.54 1 calc R U P C 1
H81C H 0.997439 0.313049 0.820424 0.125 Uiso 0.46 1 calc R U P C 2
H81D H 0.893950 0.286357 0.820899 0.125 Uiso 0.46 1 calc R U P C 2
C52B C 0.789(2) 0.2530(14) 0.3010(15) 0.040(6) Uani 0.3 1 d . U P B 2
H52C H 0.759359 0.302203 0.293388 0.048 Uiso 0.3 1 calc R U P B 2
H52D H 0.812056 0.230577 0.255446 0.048 Uiso 0.3 1 calc R U P B 2
C51B C 0.870(5) 0.259(3) 0.338(3) 0.042(7) Uani 0.3 1 d . U P B 2
H51C H 0.919795 0.287635 0.308437 0.050 Uiso 0.3 1 calc R U P B 2
H51D H 0.897553 0.209090 0.346548 0.050 Uiso 0.3 1 calc R U P B 2
O5B O 0.8312(9) 0.2954(6) 0.4055(6) 0.037(3) Uani 0.3 1 d . U P B 2
O6B O 0.7214(11) 0.2072(7) 0.3462(7) 0.034(3) Uani 0.3 1 d . . P B 2
C53B C 0.633(4) 0.211(3) 0.329(3) 0.043(8) Uani 0.3 1 d . U P B 2
H53C H 0.597633 0.168295 0.350554 0.051 Uiso 0.3 1 calc R U P B 2
H53D H 0.641828 0.207740 0.277734 0.051 Uiso 0.3 1 calc R U P B 2
C54B C 0.574(2) 0.2798(13) 0.3504(10) 0.039(5) Uani 0.3 1 d . U P B 2
H54C H 0.605787 0.323742 0.328057 0.047 Uiso 0.3 1 calc R U P B 2
H54D H 0.511018 0.279281 0.337900 0.047 Uiso 0.3 1 calc R U P B 2
O7B O 0.5634(9) 0.2794(7) 0.4262(6) 0.039(3) Uani 0.3 1 d . U P B 2
C55B C 0.523(7) 0.345(3) 0.452(4) 0.043(7) Uani 0.3 1 d . U P B 2
H55C H 0.488401 0.336749 0.500570 0.051 Uiso 0.3 1 calc R U P B 2
H55D H 0.477142 0.364778 0.424283 0.051 Uiso 0.3 1 calc R U P B 2
C56B C 0.6003(17) 0.4003(15) 0.4496(13) 0.036(5) Uani 0.3 1 d . U P B 2
H56C H 0.629801 0.413825 0.400915 0.043 Uiso 0.3 1 calc R U P B 2
H56D H 0.572283 0.445418 0.473372 0.043 Uiso 0.3 1 calc R U P B 2
O8B O 0.6714(11) 0.3638(7) 0.4853(5) 0.031(3) Uani 0.3 1 d . U P B 2
C57B C 0.767(3) 0.398(3) 0.469(3) 0.039(7) Uani 0.3 1 d . U P B 2
H57C H 0.758596 0.452304 0.467585 0.047 Uiso 0.3 1 calc R U P B 2
H57D H 0.803425 0.383051 0.505247 0.047 Uiso 0.3 1 calc R U P B 2
C58B C 0.820(2) 0.3723(12) 0.4000(13) 0.043(5) Uani 0.3 1 d . U P B 2
H58C H 0.783473 0.387162 0.363839 0.051 Uiso 0.3 1 calc R U P B 2
H58D H 0.882295 0.394022 0.387090 0.051 Uiso 0.3 1 calc R U P B 2
O4B O 0.7806(11) 0.2438(6) 0.5547(6) 0.035(2) Uani 0.3 1 d . U P B 2
C49B C 0.7230(15) 0.2331(11) 0.6218(11) 0.035(3) Uani 0.3 1 d . U P B 2
H49C H 0.721424 0.179959 0.633893 0.042 Uiso 0.3 1 calc R U P B 2
H49D H 0.751547 0.256376 0.656074 0.042 Uiso 0.3 1 calc R U P B 2
O2B O 0.6196(11) 0.1237(5) 0.4741(6) 0.035(3) Uani 0.3 1 d . . P B 2
O1B O 0.5890(8) 0.2323(6) 0.5679(6) 0.029(2) Uani 0.3 1 d . U P B 2
O3B O 0.8135(9) 0.1323(6) 0.4606(6) 0.042(2) Uani 0.3 1 d . U P B 2
C43B C 0.5478(16) 0.1649(10) 0.5880(13) 0.035(4) Uani 0.3 1 d . U P B 2
H43C H 0.488508 0.172510 0.623275 0.042 Uiso 0.3 1 calc R U P B 2
H43D H 0.591722 0.131257 0.608393 0.042 Uiso 0.3 1 calc R U P B 2
C45B C 0.6769(18) 0.0610(14) 0.4863(13) 0.040(4) Uani 0.3 1 d . U P B 2
H45C H 0.648970 0.016501 0.474629 0.048 Uiso 0.3 1 calc R U P B 2
H45D H 0.679834 0.056673 0.536015 0.048 Uiso 0.3 1 calc R U P B 2
C46B C 0.774(3) 0.067(2) 0.443(2) 0.039(5) Uani 0.3 1 d . U P B 2
H46C H 0.813976 0.023194 0.451771 0.047 Uiso 0.3 1 calc R U P B 2
H46D H 0.771003 0.069633 0.393352 0.047 Uiso 0.3 1 calc R U P B 2
C47B C 0.854(2) 0.1273(14) 0.5198(13) 0.043(4) Uani 0.3 1 d . U P B 2
H47C H 0.915775 0.098660 0.508291 0.051 Uiso 0.3 1 calc R U P B 2
H47D H 0.812545 0.099848 0.557400 0.051 Uiso 0.3 1 calc R U P B 2
C50B C 0.629(3) 0.263(3) 0.627(3) 0.034(4) Uani 0.3 1 d . U P B 2
H50C H 0.628733 0.316896 0.621869 0.041 Uiso 0.3 1 calc R U P B 2
H50D H 0.589567 0.248978 0.672289 0.041 Uiso 0.3 1 calc R U P B 2
C48B C 0.870(3) 0.1959(14) 0.545(2) 0.038(4) Uani 0.3 1 d . U P B 2
H48C H 0.921282 0.220120 0.511661 0.045 Uiso 0.3 1 calc R U P B 2
H48D H 0.890438 0.188024 0.589912 0.045 Uiso 0.3 1 calc R U P B 2
C44B C 0.528(4) 0.134(2) 0.527(3) 0.036(5) Uani 0.3 1 d . U P B 2
H44C H 0.482246 0.166658 0.507744 0.043 Uiso 0.3 1 calc R U P B 2
H44D H 0.499238 0.085816 0.540046 0.043 Uiso 0.3 1 calc R U P B 2
C63A C 0.5783(10) 0.2898(7) 1.1442(6) 0.045(3) Uani 0.53 1 d D U P A 1
H63A H 0.591035 0.342476 1.138017 0.054 Uiso 0.53 1 calc R U P A 1
H63B H 0.583086 0.272726 1.191828 0.054 Uiso 0.53 1 calc R U P A 1
C62A C 0.7390(10) 0.2612(9) 1.0924(8) 0.051(4) Uani 0.53 1 d D U P A 1
H62A H 0.779510 0.217271 1.075959 0.061 Uiso 0.53 1 calc R U P A 1
H62B H 0.746961 0.270538 1.139767 0.061 Uiso 0.53 1 calc R U P A 1
C60A C 0.7425(12) 0.3701(8) 0.9351(10) 0.052(4) Uani 0.53 1 d D U P A 1
H60A H 0.752907 0.352663 0.887261 0.062 Uiso 0.53 1 calc R U P A 1
H60B H 0.793217 0.403469 0.936609 0.062 Uiso 0.53 1 calc R U P A 1
C65A C 0.4546(8) 0.3725(5) 1.0494(5) 0.048(3) Uani 0.53 1 d D U P A 1
H65A H 0.491633 0.402182 1.073447 0.057 Uiso 0.53 1 calc R U P A 1
H65B H 0.386549 0.386466 1.065653 0.057 Uiso 0.53 1 calc R U P A 1
C66A C 0.4840(14) 0.3864(13) 0.9704(10) 0.038(4) Uani 0.53 1 d D U P A 1
H66A H 0.442764 0.360232 0.946882 0.046 Uiso 0.53 1 calc R U P A 1
H66B H 0.476603 0.439447 0.958876 0.046 Uiso 0.53 1 calc R U P A 1
C61A C 0.7686(9) 0.3252(7) 1.0454(6) 0.061(3) Uani 0.53 1 d D U P A 1
H61A H 0.732703 0.370403 1.063755 0.074 Uiso 0.53 1 calc R U P A 1
H61B H 0.837006 0.331850 1.040822 0.074 Uiso 0.53 1 calc R U P A 1
C59A C 0.6461(10) 0.4131(6) 0.9523(6) 0.050(3) Uani 0.53 1 d D U P A 1
H59A H 0.634351 0.431889 0.999677 0.060 Uiso 0.53 1 calc R U P A 1
H59B H 0.643609 0.454915 0.918737 0.060 Uiso 0.53 1 calc R U P A 1
C64A C 0.4829(10) 0.2766(8) 1.1309(6) 0.035(3) Uani 0.53 1 d D U P A 1
H64A H 0.471585 0.223800 1.139204 0.042 Uiso 0.53 1 calc R U P A 1
H64B H 0.434081 0.303971 1.164600 0.042 Uiso 0.53 1 calc R U P A 1
O11B O 0.6158(11) 0.2484(15) 1.0988(14) 0.042(4) Uani 0.47 1 d D U P A 2
O10B O 0.764(2) 0.2965(8) 0.9914(10) 0.050(4) Uani 0.47 1 d D U P A 2
O12B O 0.4862(8) 0.3176(5) 1.0313(4) 0.037(2) Uani 0.47 1 d D U P A 2
O9B O 0.6318(8) 0.3665(6) 0.9271(5) 0.042(3) Uani 0.47 1 d D U P A 2
C63B C 0.5280(11) 0.2760(10) 1.1361(9) 0.041(4) Uani 0.47 1 d D U P A 2
H63C H 0.535951 0.291988 1.181540 0.050 Uiso 0.47 1 calc R U P A 2
H63D H 0.483243 0.236174 1.144947 0.050 Uiso 0.47 1 calc R U P A 2
C62B C 0.6899(11) 0.2868(7) 1.1159(7) 0.044(3) Uani 0.47 1 d D U P A 2
H62C H 0.702347 0.268017 1.161279 0.053 Uiso 0.47 1 calc R U P A 2
H62D H 0.671446 0.339721 1.119234 0.053 Uiso 0.47 1 calc R U P A 2
C60B C 0.7629(9) 0.3727(6) 0.9807(7) 0.043(3) Uani 0.47 1 d D U P A 2
H60C H 0.828130 0.389411 0.973614 0.051 Uiso 0.47 1 calc R U P A 2
H60D H 0.723695 0.396668 1.021758 0.051 Uiso 0.47 1 calc R U P A 2
C65B C 0.4706(17) 0.3786(13) 0.9884(13) 0.044(5) Uani 0.47 1 d D U P A 2
H65C H 0.422043 0.412731 1.015139 0.053 Uiso 0.47 1 calc R U P A 2
H65D H 0.445590 0.362290 0.949097 0.053 Uiso 0.47 1 calc R U P A 2
C66B C 0.5578(9) 0.4182(6) 0.9608(5) 0.033(3) Uani 0.47 1 d D U P A 2
H66C H 0.545134 0.457435 0.927002 0.040 Uiso 0.47 1 calc R U P A 2
H66D H 0.578287 0.441004 0.999130 0.040 Uiso 0.47 1 calc R U P A 2
C61B C 0.7776(12) 0.2748(9) 1.0594(7) 0.049(4) Uani 0.47 1 d D U P A 2
H61C H 0.828904 0.302880 1.069700 0.059 Uiso 0.47 1 calc R U P A 2
H61D H 0.798417 0.222257 1.060041 0.059 Uiso 0.47 1 calc R U P A 2
C59B C 0.7226(12) 0.3926(9) 0.9175(9) 0.045(4) Uani 0.47 1 d D U P A 2
H59C H 0.719426 0.446562 0.909797 0.054 Uiso 0.47 1 calc R U P A 2
H59D H 0.764092 0.370892 0.876096 0.054 Uiso 0.47 1 calc R U P A 2
C64B C 0.4871(8) 0.3380(6) 1.0996(5) 0.038(3) Uani 0.47 1 d D U P A 2
H64C H 0.421805 0.351023 1.124775 0.046 Uiso 0.47 1 calc R U P A 2
H64D H 0.525430 0.381280 1.097607 0.046 Uiso 0.47 1 calc R U P A 2
O17 O -0.0487(12) 0.0938(9) 1.0300(8) 0.080(4) Uani 0.25 1 d D U P D -1
C78 C -0.073(2) 0.0249(12) 1.0543(13) 0.086(6) Uani 0.25 1 d D U P D -1
H78A H -0.142893 0.023623 1.064264 0.103 Uiso 0.25 1 calc R U P D -1
H78B H -0.052139 0.014661 1.098601 0.103 Uiso 0.25 1 calc R U P D -1
C77 C -0.033(2) -0.0321(10) 1.0075(13) 0.083(6) Uani 0.25 1 d D U P D -1
H77A H -0.082031 -0.050101 0.984998 0.099 Uiso 0.25 1 calc R U P D -1
H77B H -0.006178 -0.073801 1.032269 0.099 Uiso 0.25 1 calc R U P D -1
C76 C 0.041(2) 0.0037(12) 0.9562(13) 0.083(6) Uani 0.25 1 d D U P D -1
H76A H 0.033864 -0.004398 0.908405 0.099 Uiso 0.25 1 calc R U P D -1
H76B H 0.104575 -0.015736 0.961414 0.099 Uiso 0.25 1 calc R U P D -1
C75 C 0.0270(15) 0.0834(9) 0.9714(9) 0.053(5) Uani 0.25 1 d D U P D -1
H75B H 0.085962 0.101122 0.980993 0.063 Uiso 0.25 1 calc R U P D -1
H75A H 0.012194 0.111750 0.930601 0.063 Uiso 0.25 1 calc R U P D -1
O19 O 1.0065(17) 0.4883(12) 0.5606(12) 0.097(5) Uani 0.25 1 d D U P E -1
C83 C 1.003(3) 0.5599(13) 0.5196(14) 0.084(6) Uani 0.25 1 d D U P E -1
H83A H 1.055759 0.588391 0.526727 0.100 Uiso 0.25 1 calc R U P E -1
H83B H 0.943430 0.587474 0.540610 0.100 Uiso 0.25 1 calc R U P E -1
C84 C 1.008(3) 0.5596(15) 0.4381(15) 0.100(6) Uani 0.25 1 d D U P E -1
H84A H 0.968937 0.600261 0.421739 0.119 Uiso 0.25 1 calc R U P E -1
H84B H 1.074068 0.560254 0.410760 0.119 Uiso 0.25 1 calc R U P E -1
C85 C 0.965(3) 0.4843(16) 0.4381(16) 0.102(7) Uani 0.25 1 d D U P E -1
H85A H 0.992494 0.458781 0.394695 0.123 Uiso 0.25 1 calc R U P E -1
H85B H 0.895502 0.489642 0.443858 0.123 Uiso 0.25 1 calc R U P E -1
C86 C 0.995(4) 0.4416(14) 0.5035(17) 0.098(6) Uani 0.25 1 d D U P E -1
H86A H 0.945795 0.406309 0.522902 0.118 Uiso 0.25 1 calc R U P E -1
H86B H 1.054943 0.412932 0.487198 0.118 Uiso 0.25 1 calc R U P E -1
C82A C 0.9545(17) 0.3382(8) 0.7292(8) 0.104(4) Uani 0.46 1 d D U P C 2
H82C H 0.896234 0.370849 0.736012 0.124 Uiso 0.46 1 calc R U P C 2
H82D H 1.010608 0.368143 0.715695 0.124 Uiso 0.46 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P4 2.2592(12) . ?
Co1 P3 2.2323(13) . ?
Co1 P2 2.2635(15) . ?
Co1 C5 2.082(5) . ?
Co1 C9 2.049(4) . ?
Co1 C8 2.077(4) . ?
Co1 C6 2.082(4) . ?
Co1 C7 2.061(4) . ?
Co2 P7 2.2344(13) . ?
Co2 P6 2.2579(12) . ?
Co2 P8 2.2738(16) . ?
Co2 C28 2.050(5) . ?
Co2 C29 2.087(4) . ?
Co2 C30 2.058(4) . ?
Co2 C27 2.080(5) . ?
Co2 C26 2.080(4) . ?
P7 P6 2.1914(16) . ?
P7 P8 2.1898(17) . ?
P4 P3 2.1895(16) . ?
P4 P1 2.2229(19) . ?
P6 P5 2.240(2) . ?
P3 P2 2.1877(17) . ?
P1 P2 2.2283(16) . ?
P1 C1 1.869(5) . ?
P8 P5 2.2286(16) . ?
P5 C22 1.877(5) . ?
Si2 C22 1.865(5) . ?
Si2 C25 1.860(4) . ?
Si2 C24 1.865(5) . ?
Si2 C23 1.858(5) . ?
Si1 C1 1.857(5) . ?
Si1 C3 1.872(5) . ?
Si1 C2 1.865(4) . ?
Si1 C4 1.876(5) . ?
O15 C71 1.373(6) . ?
O15 C70 1.449(6) . ?
O15 Li2 2.317(8) . ?
O16 C72 1.448(6) . ?
O16 C73 1.406(6) . ?
O16 Li2 2.396(9) . ?
O14 C68 1.455(6) . ?
O14 C69 1.397(6) . ?
O14 Li2 2.450(8) . ?
O11A Li2 2.34(3) . ?
O11A C63A 1.414(14) . ?
O11A C62A 1.428(14) . ?
O13 C74 1.462(6) . ?
O13 C67 1.398(6) . ?
O13 Li2 2.271(8) . ?
C5 C9 1.446(6) . ?
C5 C6 1.453(5) . ?
C5 C10 1.547(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(5) . ?
C8 C18 1.528(6) . ?
C8 C7 1.412(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(6) . ?
C28 C27 1.424(6) . ?
C18 C20 1.526(5) . ?
C18 C19 1.513(7) . ?
C18 C21 1.529(7) . ?
O10A Li2 2.42(3) . ?
O10A C60A 1.384(14) . ?
O10A C61A 1.411(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 C7 1.433(6) . ?
C6 C14 1.545(5) . ?
C7 H7 0.9500 . ?
O7A C54A 1.45(2) . ?
O7A C55A 1.390(13) . ?
O7A Li1 2.419(10) . ?
C10 C12 1.530(6) . ?
C10 C13 1.535(6) . ?
C10 C11 1.549(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O1A C43A 1.42(2) . ?
O1A C50A 1.432(10) . ?
O1A Li1 2.317(9) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.51(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C31 1.525(7) . ?
O3A C47A 1.434(18) . ?
O3A C46A 1.424(10) . ?
O3A Li1 2.359(9) . ?
O5A C58A 1.41(4) . ?
O5A C51A 1.408(12) . ?
O5A Li1 2.388(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C14 1.525(7) . ?
C29 C30 1.410(6) . ?
C29 C39 1.524(6) . ?
C30 H30 0.9500 . ?
C30 C26 1.417(6) . ?
C27 C26 1.460(6) . ?
C27 C35 1.547(6) . ?
C26 C31 1.553(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C35 1.545(6) . ?
O8A C56A 1.43(3) . ?
O8A C57A 1.415(11) . ?
O8A Li1 2.246(9) . ?
O2A C45A 1.434(19) . ?
O2A C44A 1.433(9) . ?
O2A Li1 2.338(10) . ?
C31 C32 1.524(6) . ?
C31 C33 1.563(7) . ?
C35 C36 1.554(7) . ?
C35 C38 1.539(6) . ?
C14 C16 1.519(6) . ?
C14 C15 1.536(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O6A C52A 1.428(19) . ?
O6A C53A 1.420(11) . ?
O6A Li1 2.315(9) . ?
O4A C48A 1.447(9) . ?
O4A C49A 1.410(15) . ?
O4A Li1 2.469(10) . ?
O12A Li2 2.412(13) . ?
O12A C65A 1.405(10) . ?
O12A C64A 1.397(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54A C53A 1.51(2) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C55A 1.50(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.487(7) . ?
C39 C41 1.531(7) . ?
C39 C40 1.517(8) . ?
C39 C42 1.516(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.472(7) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.479(19) . ?
O9A Li2 2.241(11) . ?
O9A C66A 1.398(15) . ?
O9A C59A 1.423(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.460(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.479(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C51A 1.465(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C58A C57A 1.52(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.488(17) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.484(17) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
O18 C79 1.431(7) . ?
O18 C82 1.438(13) . ?
O18 C82A 1.467(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.480(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.448(7) . ?
Li2 O11B 2.30(3) . ?
Li2 O10B 2.53(3) . ?
Li2 O12B 2.194(13) . ?
Li2 O9B 2.430(13) . ?
Li1 O5B 2.365(14) . ?
Li1 O6B 2.434(16) . ?
Li1 O7B 2.351(15) . ?
Li1 O8B 2.388(14) . ?
Li1 O4B 2.305(14) . ?
Li1 O2B 2.382(14) . ?
Li1 O1B 2.242(13) . ?
Li1 O3B 2.429(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C81 1.358(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C81 C82A 1.491(14) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C51B 1.51(7) . ?
C52B O6B 1.45(3) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B O5B 1.51(4) . ?
O5B C58B 1.41(3) . ?
O6B C53B 1.40(6) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.50(6) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C54B O7B 1.47(2) . ?
O7B C55B 1.37(7) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.55(9) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B O8B 1.47(3) . ?
O8B C57B 1.53(4) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.49(6) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
O4B C49B 1.42(2) . ?
O4B C48B 1.50(4) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.42(5) . ?
O2B C45B 1.41(3) . ?
O2B C44B 1.52(5) . ?
O1B C43B 1.41(2) . ?
O1B C50B 1.54(5) . ?
O3B C46B 1.45(4) . ?
O3B C47B 1.42(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.44(6) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.48(5) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.42(4) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.496(16) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C61A 1.483(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C59A 1.54(2) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.537(19) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
O11B C63B 1.402(15) . ?
O11B C62B 1.426(15) . ?
O10B C60B 1.398(15) . ?
O10B C61B 1.432(14) . ?
O12B C65B 1.401(15) . ?
O12B C64B 1.420(11) . ?
O9B C66B 1.454(12) . ?
O9B C59B 1.398(15) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.47(2) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C61B 1.51(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C59B 1.51(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.48(3) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
O17 C78 1.365(18) . ?
O17 C75 1.425(18) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.44(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.47(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.50(2) . ?
C75 H75B 0.9900 . ?
C75 H75A 0.9900 . ?
O19 C83 1.509(17) . ?
O19 C86 1.493(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.59(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.55(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.60(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?

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
P4 Co1 P2 78.63(5) . . ?
P3 Co1 P4 58.35(4) . . ?
P3 Co1 P2 58.23(5) . . ?
C5 Co1 P4 112.02(11) . . ?
C5 Co1 P3 119.27(12) . . ?
C5 Co1 P2 166.47(11) . . ?
C9 Co1 P4 103.76(11) . . ?
C9 Co1 P3 150.24(12) . . ?
C9 Co1 P2 147.18(13) . . ?
C9 Co1 C5 40.95(16) . . ?
C9 Co1 C8 39.66(16) . . ?
C9 Co1 C6 67.98(17) . . ?
C9 Co1 C7 66.25(16) . . ?
C8 Co1 P4 126.00(11) . . ?
C8 Co1 P3 170.10(13) . . ?
C8 Co1 P2 112.57(13) . . ?
C8 Co1 C5 68.68(17) . . ?
C8 Co1 C6 68.58(16) . . ?
C6 Co1 P4 147.32(12) . . ?
C6 Co1 P3 112.92(12) . . ?
C6 Co1 P2 126.08(12) . . ?
C6 Co1 C5 40.84(15) . . ?
C7 Co1 P4 165.74(12) . . ?
C7 Co1 P3 135.07(12) . . ?
C7 Co1 P2 104.08(14) . . ?
C7 Co1 C5 67.76(17) . . ?
C7 Co1 C8 39.89(15) . . ?
C7 Co1 C6 40.48(16) . . ?
P7 Co2 P6 58.39(4) . . ?
P7 Co2 P8 58.12(5) . . ?
P6 Co2 P8 77.96(5) . . ?
C28 Co2 P7 149.80(13) . . ?
C28 Co2 P6 105.60(11) . . ?
C28 Co2 P8 149.07(13) . . ?
C28 Co2 C29 39.42(17) . . ?
C28 Co2 C30 66.17(17) . . ?
C28 Co2 C27 40.32(16) . . ?
C28 Co2 C26 67.59(17) . . ?
C29 Co2 P7 170.46(13) . . ?
C29 Co2 P6 127.72(12) . . ?
C29 Co2 P8 114.10(14) . . ?
C30 Co2 P7 133.50(12) . . ?
C30 Co2 P6 167.17(12) . . ?
C30 Co2 P8 103.92(15) . . ?
C30 Co2 C29 39.77(15) . . ?
C30 Co2 C27 67.67(18) . . ?
C30 Co2 C26 40.06(16) . . ?
C27 Co2 P7 118.02(13) . . ?
C27 Co2 P6 113.07(12) . . ?
C27 Co2 P8 165.13(12) . . ?
C27 Co2 C29 67.90(18) . . ?
C26 Co2 P7 111.11(12) . . ?
C26 Co2 P6 147.91(13) . . ?
C26 Co2 P8 124.71(13) . . ?
C26 Co2 C29 67.83(17) . . ?
C26 Co2 C27 41.11(16) . . ?
P6 P7 Co2 61.34(5) . . ?
P8 P7 Co2 61.84(5) . . ?
P8 P7 P6 81.18(6) . . ?
P3 P4 Co1 60.21(4) . . ?
P3 P4 P1 91.06(7) . . ?
P1 P4 Co1 92.26(5) . . ?
P7 P6 Co2 60.27(4) . . ?
P7 P6 P5 90.48(7) . . ?
P5 P6 Co2 94.02(6) . . ?
P4 P3 Co1 61.44(5) . . ?
P2 P3 Co1 61.60(5) . . ?
P2 P3 P4 81.78(6) . . ?
P4 P1 P2 80.14(6) . . ?
C1 P1 P4 104.93(16) . . ?
C1 P1 P2 103.55(14) . . ?
P3 P2 Co1 60.17(5) . . ?
P3 P2 P1 90.97(6) . . ?
P1 P2 Co1 92.00(6) . . ?
P7 P8 Co2 60.04(5) . . ?
P7 P8 P5 90.83(6) . . ?
P5 P8 Co2 93.89(6) . . ?
P8 P5 P6 79.27(6) . . ?
C22 P5 P6 102.76(16) . . ?
C22 P5 P8 103.94(14) . . ?
C22 Si2 C24 108.9(2) . . ?
C25 Si2 C22 110.8(2) . . ?
C25 Si2 C24 108.7(3) . . ?
C23 Si2 C22 109.4(3) . . ?
C23 Si2 C25 110.1(3) . . ?
C23 Si2 C24 108.9(3) . . ?
C1 Si1 C3 108.4(2) . . ?
C1 Si1 C2 110.0(2) . . ?
C1 Si1 C4 110.4(2) . . ?
C3 Si1 C4 109.3(3) . . ?
C2 Si1 C3 109.1(3) . . ?
C2 Si1 C4 109.5(3) . . ?
C71 O15 C70 112.5(4) . . ?
C71 O15 Li2 118.5(4) . . ?
C70 O15 Li2 110.5(4) . . ?
C72 O16 Li2 108.6(3) . . ?
C73 O16 C72 115.3(4) . . ?
C73 O16 Li2 114.0(4) . . ?
C68 O14 Li2 104.8(3) . . ?
C69 O14 C68 115.5(4) . . ?
C69 O14 Li2 113.4(4) . . ?
C63A O11A Li2 117.0(14) . . ?
C63A O11A C62A 112.9(14) . . ?
C62A O11A Li2 113.3(14) . . ?
C74 O13 Li2 108.6(4) . . ?
C67 O13 C74 113.7(4) . . ?
C67 O13 Li2 117.7(3) . . ?
C9 C5 Co1 68.3(3) . . ?
C9 C5 C6 105.7(3) . . ?
C9 C5 C10 120.8(4) . . ?
C6 C5 Co1 69.6(3) . . ?
C6 C5 C10 133.4(4) . . ?
C10 C5 Co1 129.7(3) . . ?
Co1 C9 H9 125.1 . . ?
C5 C9 Co1 70.7(3) . . ?
C5 C9 H9 124.5 . . ?
C8 C9 Co1 71.2(3) . . ?
C8 C9 C5 111.1(3) . . ?
C8 C9 H9 124.5 . . ?
C9 C8 Co1 69.1(2) . . ?
C9 C8 C18 127.7(4) . . ?
C9 C8 C7 106.0(4) . . ?
C18 C8 Co1 130.3(3) . . ?
C7 C8 Co1 69.4(2) . . ?
C7 C8 C18 126.0(4) . . ?
Co2 C28 H28 124.5 . . ?
C29 C28 Co2 71.7(3) . . ?
C29 C28 H28 124.4 . . ?
C29 C28 C27 111.3(4) . . ?
C27 C28 Co2 71.0(3) . . ?
C27 C28 H28 124.4 . . ?
C8 C18 C21 107.7(4) . . ?
C20 C18 C8 110.9(3) . . ?
C20 C18 C21 109.1(4) . . ?
C19 C18 C8 111.9(4) . . ?
C19 C18 C20 108.8(4) . . ?
C19 C18 C21 108.4(4) . . ?
C60A O10A Li2 104.4(14) . . ?
C60A O10A C61A 116.9(16) . . ?
C61A O10A Li2 115.9(14) . . ?
P5 C22 H22A 108.2 . . ?
P5 C22 H22B 108.2 . . ?
Si2 C22 P5 116.2(2) . . ?
Si2 C22 H22A 108.2 . . ?
Si2 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
Si1 C1 P1 113.1(2) . . ?
Si1 C1 H1A 109.0 . . ?
Si1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C5 C6 Co1 69.6(2) . . ?
C5 C6 C14 133.9(4) . . ?
C7 C6 Co1 69.0(2) . . ?
C7 C6 C5 106.3(3) . . ?
C7 C6 C14 119.5(3) . . ?
C14 C6 Co1 129.8(3) . . ?
Co1 C7 H7 125.8 . . ?
C8 C7 Co1 70.7(2) . . ?
C8 C7 C6 110.9(4) . . ?
C8 C7 H7 124.6 . . ?
C6 C7 Co1 70.5(2) . . ?
C6 C7 H7 124.6 . . ?
C54A O7A Li1 106.9(8) . . ?
C55A O7A C54A 115.5(12) . . ?
C55A O7A Li1 112.7(7) . . ?
C5 C10 C11 109.2(3) . . ?
C12 C10 C5 113.4(4) . . ?
C12 C10 C13 111.2(4) . . ?
C12 C10 C11 106.5(3) . . ?
C13 C10 C5 110.6(3) . . ?
C13 C10 C11 105.4(4) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C43A O1A C50A 115.8(10) . . ?
C43A O1A Li1 106.7(8) . . ?
C50A O1A Li1 118.5(5) . . ?
O1A C43A H43A 109.3 . . ?
O1A C43A H43B 109.3 . . ?
O1A C43A C44A 111.4(16) . . ?
H43A C43A H43B 108.0 . . ?
C44A C43A H43A 109.3 . . ?
C44A C43A H43B 109.3 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
C47A O3A Li1 110.9(7) . . ?
C46A O3A C47A 114.1(10) . . ?
C46A O3A Li1 115.5(6) . . ?
C58A O5A C51A 115.1(15) . . ?
C58A O5A Li1 107.9(11) . . ?
C51A O5A Li1 113.1(7) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
C28 C29 Co2 68.9(2) . . ?
C28 C29 C30 106.1(4) . . ?
C28 C29 C39 126.5(4) . . ?
C30 C29 Co2 69.0(2) . . ?
C30 C29 C39 126.9(4) . . ?
C39 C29 Co2 132.9(4) . . ?
Co2 C30 H30 124.9 . . ?
C29 C30 Co2 71.2(2) . . ?
C29 C30 H30 124.7 . . ?
C29 C30 C26 110.6(4) . . ?
C26 C30 Co2 70.8(2) . . ?
C26 C30 H30 124.7 . . ?
C28 C27 Co2 68.7(3) . . ?
C28 C27 C26 105.6(4) . . ?
C28 C27 C35 121.1(4) . . ?
C26 C27 Co2 69.4(3) . . ?
C26 C27 C35 133.1(4) . . ?
C35 C27 Co2 130.1(3) . . ?
C30 C26 Co2 69.1(2) . . ?
C30 C26 C27 106.4(4) . . ?
C30 C26 C31 119.4(4) . . ?
C27 C26 Co2 69.5(2) . . ?
C27 C26 C31 134.0(4) . . ?
C31 C26 Co2 130.0(3) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C56A O8A Li1 111.3(11) . . ?
C57A O8A C56A 114.5(11) . . ?
C57A O8A Li1 115.6(6) . . ?
C45A O2A Li1 110.1(8) . . ?
C44A O2A C45A 113.6(11) . . ?
C44A O2A Li1 112.5(5) . . ?
C34 C31 C26 109.2(4) . . ?
C34 C31 C33 108.8(4) . . ?
C26 C31 C33 106.8(4) . . ?
C32 C31 C34 106.3(4) . . ?
C32 C31 C26 116.4(4) . . ?
C32 C31 C33 109.2(4) . . ?
C27 C35 C36 111.0(4) . . ?
C37 C35 C27 113.3(4) . . ?
C37 C35 C36 110.2(4) . . ?
C38 C35 C27 109.8(4) . . ?
C38 C35 C37 105.9(4) . . ?
C38 C35 C36 106.2(4) . . ?
C17 C14 C6 109.0(4) . . ?
C17 C14 C15 107.0(4) . . ?
C16 C14 C6 114.7(3) . . ?
C16 C14 C17 107.3(4) . . ?
C16 C14 C15 109.1(4) . . ?
C15 C14 C6 109.5(4) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C52A O6A Li1 109.4(7) . . ?
C53A O6A C52A 112.4(10) . . ?
C53A O6A Li1 116.1(6) . . ?
C48A O4A Li1 111.9(5) . . ?
C49A O4A C48A 116.3(8) . . ?
C49A O4A Li1 106.6(7) . . ?
C65A O12A Li2 112.2(7) . . ?
C64A O12A Li2 107.5(8) . . ?
C64A O12A C65A 117.4(10) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7A C54A H54A 109.1 . . ?
O7A C54A H54B 109.1 . . ?
O7A C54A C53A 112.4(19) . . ?
H54A C54A H54B 107.9 . . ?
C53A C54A H54A 109.1 . . ?
C53A C54A H54B 109.1 . . ?
O8A C56A H56A 109.4 . . ?
O8A C56A H56B 109.4 . . ?
O8A C56A C55A 111.0(19) . . ?
H56A C56A H56B 108.0 . . ?
C55A C56A H56A 109.4 . . ?
C55A C56A H56B 109.4 . . ?
O15 C71 H71A 110.5 . . ?
O15 C71 H71B 110.5 . . ?
O15 C71 C72 106.2(4) . . ?
H71A C71 H71B 108.7 . . ?
C72 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
C29 C39 C41 106.6(4) . . ?
C40 C39 C29 111.6(4) . . ?
C40 C39 C41 108.0(4) . . ?
C42 C39 C29 111.5(4) . . ?
C42 C39 C41 109.8(5) . . ?
C42 C39 C40 109.3(5) . . ?
O14 C68 H68A 109.1 . . ?
O14 C68 H68B 109.1 . . ?
O14 C68 C67 112.7(5) . . ?
H68A C68 H68B 107.8 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
O2A C45A H45A 109.3 . . ?
O2A C45A H45B 109.3 . . ?
O2A C45A C46A 111.8(16) . . ?
H45A C45A H45B 107.9 . . ?
C46A C45A H45A 109.3 . . ?
C46A C45A H45B 109.3 . . ?
C66A O9A Li2 112.8(10) . . ?
C66A O9A C59A 114.7(15) . . ?
C59A O9A Li2 116.5(8) . . ?
O13 C74 H74A 109.0 . . ?
O13 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C73 C74 O13 112.9(4) . . ?
C73 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C70 H70A 109.4 . . ?
O15 C70 H70B 109.4 . . ?
O15 C70 C69 111.2(4) . . ?
H70A C70 H70B 108.0 . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6A C52A H52A 109.0 . . ?
O6A C52A H52B 109.0 . . ?
O6A C52A C51A 113.0(14) . . ?
H52A C52A H52B 107.8 . . ?
C51A C52A H52A 109.0 . . ?
C51A C52A H52B 109.0 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O16 C72 C71 111.6(5) . . ?
O16 C72 H72A 109.3 . . ?
O16 C72 H72B 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
O5A C58A H58A 109.5 . . ?
O5A C58A H58B 109.5 . . ?
O5A C58A C57A 111(3) . . ?
H58A C58A H58B 108.1 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
O14 C69 C70 106.7(4) . . ?
O14 C69 H69A 110.4 . . ?
O14 C69 H69B 110.4 . . ?
C70 C69 H69A 110.4 . . ?
C70 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7A C55A C56A 106.7(14) . . ?
O7A C55A H55A 110.4 . . ?
O7A C55A H55B 110.4 . . ?
C56A C55A H55A 110.4 . . ?
C56A C55A H55B 110.4 . . ?
H55A C55A H55B 108.6 . . ?
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 . . ?
O3A C47A H47A 109.2 . . ?
O3A C47A H47B 109.2 . . ?
O3A C47A C48A 112.1(13) . . ?
H47A C47A H47B 107.9 . . ?
C48A C47A H47A 109.2 . . ?
C48A C47A H47B 109.2 . . ?
O5A C51A C52A 107.9(12) . . ?
O5A C51A H51A 110.1 . . ?
O5A C51A H51B 110.1 . . ?
C52A C51A H51A 110.1 . . ?
C52A C51A H51B 110.1 . . ?
H51A C51A H51B 108.4 . . ?
O13 C67 C68 106.2(4) . . ?
O13 C67 H67A 110.5 . . ?
O13 C67 H67B 110.5 . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
H67A C67 H67B 108.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O16 C73 C74 106.2(5) . . ?
O16 C73 H73A 110.5 . . ?
O16 C73 H73B 110.5 . . ?
C74 C73 H73A 110.5 . . ?
C74 C73 H73B 110.5 . . ?
H73A C73 H73B 108.7 . . ?
O4A C48A C47A 105.6(11) . . ?
O4A C48A H48A 110.6 . . ?
O4A C48A H48B 110.6 . . ?
C47A C48A H48A 110.6 . . ?
C47A C48A H48B 110.6 . . ?
H48A C48A H48B 108.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4A C49A H49A 108.9 . . ?
O4A C49A H49B 108.9 . . ?
O4A C49A C50A 113.2(12) . . ?
H49A C49A H49B 107.7 . . ?
C50A C49A H49A 108.9 . . ?
C50A C49A H49B 108.9 . . ?
C43A C44A H44A 110.8 . . ?
C43A C44A H44B 110.8 . . ?
O2A C44A C43A 104.5(10) . . ?
O2A C44A H44A 110.8 . . ?
O2A C44A H44B 110.8 . . ?
H44A C44A H44B 108.9 . . ?
C79 O18 C82 100.7(7) . . ?
C79 O18 C82A 111.7(7) . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8A C57A C58A 107.4(15) . . ?
O8A C57A H57A 110.2 . . ?
O8A C57A H57B 110.2 . . ?
C58A C57A H57A 110.2 . . ?
C58A C57A H57B 110.2 . . ?
H57A C57A H57B 108.5 . . ?
O6A C53A C54A 104.9(12) . . ?
O6A C53A H53A 110.8 . . ?
O6A C53A H53B 110.8 . . ?
C54A C53A H53A 110.8 . . ?
C54A C53A H53B 110.8 . . ?
H53A C53A H53B 108.8 . . ?
O1A C50A C49A 105.2(9) . . ?
O1A C50A H50A 110.7 . . ?
O1A C50A H50B 110.7 . . ?
C49A C50A H50A 110.7 . . ?
C49A C50A H50B 110.7 . . ?
H50A C50A H50B 108.8 . . ?
O3A C46A C45A 106.8(11) . . ?
O3A C46A H46A 110.4 . . ?
O3A C46A H46B 110.4 . . ?
C45A C46A H46A 110.4 . . ?
C45A C46A H46B 110.4 . . ?
H46A C46A H46B 108.6 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O18 C79 H79A 110.3 . . ?
O18 C79 H79B 110.3 . . ?
O18 C79 C80 107.2(5) . . ?
H79A C79 H79B 108.5 . . ?
C80 C79 H79A 110.3 . . ?
C80 C79 H79B 110.3 . . ?
C79 C80 H80A 111.1 . . ?
C79 C80 H80B 111.1 . . ?
H80A C80 H80B 109.0 . . ?
C81 C80 C79 103.4(6) . . ?
C81 C80 H80A 111.1 . . ?
C81 C80 H80B 111.1 . . ?
O15 Li2 O16 70.2(3) . . ?
O15 Li2 O14 70.3(2) . . ?
O15 Li2 O11A 83.8(6) . . ?
O15 Li2 O10A 143.2(5) . . ?
O15 Li2 O12A 78.6(3) . . ?
O15 Li2 O10B 134.2(5) . . ?
O15 Li2 O9B 158.8(5) . . ?
O16 Li2 O14 111.8(3) . . ?
O16 Li2 O10A 143.7(5) . . ?
O16 Li2 O12A 82.5(4) . . ?
O16 Li2 O10B 150.8(5) . . ?
O16 Li2 O9B 91.2(4) . . ?
O14 Li2 O10B 72.5(5) . . ?
O11A Li2 O16 145.8(6) . . ?
O11A Li2 O14 77.9(5) . . ?
O11A Li2 O10A 68.8(7) . . ?
O11A Li2 O12A 70.5(5) . . ?
O13 Li2 O15 109.0(3) . . ?
O13 Li2 O16 72.0(3) . . ?
O13 Li2 O14 71.6(3) . . ?
O13 Li2 O11A 139.8(5) . . ?
O13 Li2 O10A 80.5(5) . . ?
O13 Li2 O12A 148.2(4) . . ?
O13 Li2 O11B 148.8(6) . . ?
O13 Li2 O10B 83.0(6) . . ?
O13 Li2 O9B 73.0(3) . . ?
O10A Li2 O14 80.0(5) . . ?
O12A Li2 O14 137.5(4) . . ?
O12A Li2 O10A 112.5(6) . . ?
O9A Li2 O15 141.1(5) . . ?
O9A Li2 O16 81.3(4) . . ?
O9A Li2 O14 147.4(5) . . ?
O9A Li2 O11A 108.5(7) . . ?
O9A Li2 O13 85.6(4) . . ?
O9A Li2 O10A 73.3(5) . . ?
O9A Li2 O12A 71.8(4) . . ?
O11B Li2 O15 78.8(6) . . ?
O11B Li2 O16 136.9(5) . . ?
O11B Li2 O14 83.6(7) . . ?
O11B Li2 O10B 71.4(7) . . ?
O11B Li2 O9B 110.9(8) . . ?
O12B Li2 O15 91.9(4) . . ?
O12B Li2 O16 76.8(4) . . ?
O12B Li2 O14 154.6(4) . . ?
O12B Li2 O13 133.0(4) . . ?
O12B Li2 O11B 75.0(6) . . ?
O12B Li2 O10B 112.2(7) . . ?
O12B Li2 O9B 73.4(4) . . ?
O9B Li2 O14 128.2(4) . . ?
O9B Li2 O10B 66.8(5) . . ?
O7A Li1 O4A 78.1(3) . . ?
O1A Li1 O7A 139.8(4) . . ?
O1A Li1 O3A 110.1(3) . . ?
O1A Li1 O5A 81.0(3) . . ?
O1A Li1 O2A 73.4(3) . . ?
O1A Li1 O4A 69.9(3) . . ?
O3A Li1 O7A 80.1(3) . . ?
O3A Li1 O5A 143.9(4) . . ?
O3A Li1 O4A 70.5(3) . . ?
O5A Li1 O7A 114.2(3) . . ?
O5A Li1 O4A 142.8(4) . . ?
O8A Li1 O7A 71.7(3) . . ?
O8A Li1 O1A 146.6(4) . . ?
O8A Li1 O3A 81.7(3) . . ?
O8A Li1 O5A 72.9(3) . . ?
O8A Li1 O2A 81.8(3) . . ?
O8A Li1 O6A 110.8(3) . . ?
O8A Li1 O4A 141.8(4) . . ?
O2A Li1 O7A 143.2(4) . . ?
O2A Li1 O3A 71.1(3) . . ?
O2A Li1 O5A 80.2(3) . . ?
O2A Li1 O4A 111.6(3) . . ?
O6A Li1 O7A 71.8(3) . . ?
O6A Li1 O1A 79.2(3) . . ?
O6A Li1 O3A 142.8(4) . . ?
O6A Li1 O5A 71.8(3) . . ?
O6A Li1 O2A 143.4(4) . . ?
O6A Li1 O4A 80.2(3) . . ?
O5B Li1 O6B 71.3(5) . . ?
O5B Li1 O8B 71.3(5) . . ?
O5B Li1 O2B 141.8(6) . . ?
O5B Li1 O3B 81.5(5) . . ?
O7B Li1 O5B 109.0(5) . . ?
O7B Li1 O6B 71.1(5) . . ?
O7B Li1 O8B 70.4(6) . . ?
O7B Li1 O2B 80.9(5) . . ?
O7B Li1 O3B 141.9(6) . . ?
O8B Li1 O6B 111.9(5) . . ?
O8B Li1 O3B 144.8(6) . . ?
O4B Li1 O5B 79.8(5) . . ?
O4B Li1 O6B 141.2(6) . . ?
O4B Li1 O7B 144.9(6) . . ?
O4B Li1 O8B 81.4(5) . . ?
O4B Li1 O2B 113.7(5) . . ?
O4B Li1 O3B 71.9(5) . . ?
O2B Li1 O6B 77.9(5) . . ?
O2B Li1 O8B 143.4(7) . . ?
O2B Li1 O3B 70.5(5) . . ?
O1B Li1 O5B 144.3(6) . . ?
O1B Li1 O6B 141.9(6) . . ?
O1B Li1 O7B 80.7(5) . . ?
O1B Li1 O8B 80.7(5) . . ?
O1B Li1 O4B 74.4(5) . . ?
O1B Li1 O2B 72.5(5) . . ?
O1B Li1 O3B 112.5(5) . . ?
O3B Li1 O6B 78.5(5) . . ?
O18 C82 H82A 109.9 . . ?
O18 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C81 C82 O18 109.1(11) . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
C80 C81 H81A 110.2 . . ?
C80 C81 H81B 110.2 . . ?
C80 C81 H81C 109.6 . . ?
C80 C81 H81D 109.6 . . ?
C80 C81 C82A 110.3(8) . . ?
C82 C81 C80 107.6(8) . . ?
C82 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
H81C C81 H81D 108.1 . . ?
C82A C81 H81C 109.6 . . ?
C82A C81 H81D 109.6 . . ?
H52C C52B H52D 108.7 . . ?
C51B C52B H52C 110.5 . . ?
C51B C52B H52D 110.5 . . ?
O6B C52B H52C 110.5 . . ?
O6B C52B H52D 110.5 . . ?
O6B C52B C51B 106(3) . . ?
C52B C51B H51C 110.1 . . ?
C52B C51B H51D 110.1 . . ?
C52B C51B O5B 108(4) . . ?
H51C C51B H51D 108.4 . . ?
O5B C51B H51C 110.1 . . ?
O5B C51B H51D 110.1 . . ?
C51B O5B Li1 110(2) . . ?
C58B O5B Li1 115.4(14) . . ?
C58B O5B C51B 115(2) . . ?
C52B O6B Li1 113.1(14) . . ?
C53B O6B Li1 108(3) . . ?
C53B O6B C52B 113(3) . . ?
O6B C53B H53C 108.7 . . ?
O6B C53B H53D 108.7 . . ?
O6B C53B C54B 114(5) . . ?
H53C C53B H53D 107.6 . . ?
C54B C53B H53C 108.7 . . ?
C54B C53B H53D 108.7 . . ?
C53B C54B H54C 110.8 . . ?
C53B C54B H54D 110.8 . . ?
H54C C54B H54D 108.9 . . ?
O7B C54B C53B 105(3) . . ?
O7B C54B H54C 110.8 . . ?
O7B C54B H54D 110.8 . . ?
C54B O7B Li1 115.6(14) . . ?
C55B O7B Li1 115(4) . . ?
C55B O7B C54B 111(4) . . ?
O7B C55B H55C 109.6 . . ?
O7B C55B H55D 109.6 . . ?
O7B C55B C56B 110(6) . . ?
H55C C55B H55D 108.1 . . ?
C56B C55B H55C 109.6 . . ?
C56B C55B H55D 109.6 . . ?
C55B C56B H56C 110.4 . . ?
C55B C56B H56D 110.4 . . ?
H56C C56B H56D 108.6 . . ?
O8B C56B C55B 107(4) . . ?
O8B C56B H56C 110.4 . . ?
O8B C56B H56D 110.4 . . ?
C56B O8B Li1 114.5(13) . . ?
C56B O8B C57B 115(2) . . ?
C57B O8B Li1 108(2) . . ?
O8B C57B H57C 110.2 . . ?
O8B C57B H57D 110.2 . . ?
H57C C57B H57D 108.5 . . ?
C58B C57B O8B 108(4) . . ?
C58B C57B H57C 110.2 . . ?
C58B C57B H57D 110.2 . . ?
O5B C58B C57B 108(3) . . ?
O5B C58B H58C 110.2 . . ?
O5B C58B H58D 110.2 . . ?
C57B C58B H58C 110.2 . . ?
C57B C58B H58D 110.2 . . ?
H58C C58B H58D 108.5 . . ?
C49B O4B Li1 112.2(13) . . ?
C49B O4B C48B 111.8(19) . . ?
C48B O4B Li1 113.7(16) . . ?
O4B C49B H49C 109.1 . . ?
O4B C49B H49D 109.1 . . ?
H49C C49B H49D 107.8 . . ?
C50B C49B O4B 113(3) . . ?
C50B C49B H49C 109.1 . . ?
C50B C49B H49D 109.1 . . ?
C45B O2B Li1 113.5(15) . . ?
C45B O2B C44B 115(2) . . ?
C44B O2B Li1 106.3(19) . . ?
C43B O1B Li1 116.4(12) . . ?
C43B O1B C50B 112(2) . . ?
C50B O1B Li1 110(2) . . ?
C46B O3B Li1 110(2) . . ?
C47B O3B Li1 110.3(12) . . ?
C47B O3B C46B 117(2) . . ?
O1B C43B H43C 110.0 . . ?
O1B C43B H43D 110.0 . . ?
O1B C43B C44B 108(3) . . ?
H43C C43B H43D 108.4 . . ?
C44B C43B H43C 110.0 . . ?
C44B C43B H43D 110.0 . . ?
O2B C45B H45C 109.7 . . ?
O2B C45B H45D 109.7 . . ?
O2B C45B C46B 110(3) . . ?
H45C C45B H45D 108.2 . . ?
C46B C45B H45C 109.7 . . ?
C46B C45B H45D 109.7 . . ?
O3B C46B C45B 109(3) . . ?
O3B C46B H46C 109.8 . . ?
O3B C46B H46D 109.8 . . ?
C45B C46B H46C 109.8 . . ?
C45B C46B H46D 109.8 . . ?
H46C C46B H46D 108.3 . . ?
O3B C47B H47C 108.6 . . ?
O3B C47B H47D 108.6 . . ?
O3B C47B C48B 115(3) . . ?
H47C C47B H47D 107.5 . . ?
C48B C47B H47C 108.6 . . ?
C48B C47B H47D 108.6 . . ?
C49B C50B O1B 109(4) . . ?
C49B C50B H50C 110.0 . . ?
C49B C50B H50D 110.0 . . ?
O1B C50B H50C 110.0 . . ?
O1B C50B H50D 110.0 . . ?
H50C C50B H50D 108.4 . . ?
O4B C48B H48C 109.8 . . ?
O4B C48B H48D 109.8 . . ?
C47B C48B O4B 109(3) . . ?
C47B C48B H48C 109.8 . . ?
C47B C48B H48D 109.8 . . ?
H48C C48B H48D 108.2 . . ?
O2B C44B H44C 110.0 . . ?
O2B C44B H44D 110.0 . . ?
C43B C44B O2B 109(4) . . ?
C43B C44B H44C 110.0 . . ?
C43B C44B H44D 110.0 . . ?
H44C C44B H44D 108.4 . . ?
O11A C63A H63A 110.9 . . ?
O11A C63A H63B 110.9 . . ?
O11A C63A C64A 104.3(12) . . ?
H63A C63A H63B 108.9 . . ?
C64A C63A H63A 110.9 . . ?
C64A C63A H63B 110.9 . . ?
O11A C62A H62A 109.7 . . ?
O11A C62A H62B 109.7 . . ?
O11A C62A C61A 110.0(15) . . ?
H62A C62A H62B 108.2 . . ?
C61A C62A H62A 109.7 . . ?
C61A C62A H62B 109.7 . . ?
O10A C60A H60A 109.0 . . ?
O10A C60A H60B 109.0 . . ?
O10A C60A C59A 112.9(16) . . ?
H60A C60A H60B 107.8 . . ?
C59A C60A H60A 109.0 . . ?
C59A C60A H60B 109.0 . . ?
O12A C65A H65A 110.1 . . ?
O12A C65A H65B 110.1 . . ?
O12A C65A C66A 107.8(12) . . ?
H65A C65A H65B 108.5 . . ?
C66A C65A H65A 110.1 . . ?
C66A C65A H65B 110.1 . . ?
O9A C66A C65A 109.6(13) . . ?
O9A C66A H66A 109.8 . . ?
O9A C66A H66B 109.8 . . ?
C65A C66A H66A 109.8 . . ?
C65A C66A H66B 109.8 . . ?
H66A C66A H66B 108.2 . . ?
O10A C61A C62A 106.8(12) . . ?
O10A C61A H61A 110.4 . . ?
O10A C61A H61B 110.4 . . ?
C62A C61A H61A 110.4 . . ?
C62A C61A H61B 110.4 . . ?
H61A C61A H61B 108.6 . . ?
O9A C59A C60A 105.1(12) . . ?
O9A C59A H59A 110.7 . . ?
O9A C59A H59B 110.7 . . ?
C60A C59A H59A 110.7 . . ?
C60A C59A H59B 110.7 . . ?
H59A C59A H59B 108.8 . . ?
O12A C64A C63A 114.0(11) . . ?
O12A C64A H64A 108.8 . . ?
O12A C64A H64B 108.8 . . ?
C63A C64A H64A 108.8 . . ?
C63A C64A H64B 108.8 . . ?
H64A C64A H64B 107.7 . . ?
C63B O11B Li2 108.2(16) . . ?
C63B O11B C62B 109.6(16) . . ?
C62B O11B Li2 118.1(15) . . ?
C60B O10B Li2 112.0(16) . . ?
C60B O10B C61B 111.4(15) . . ?
C61B O10B Li2 105.3(16) . . ?
C65B O12B Li2 112.7(12) . . ?
C65B O12B C64B 111.8(16) . . ?
C64B O12B Li2 114.4(8) . . ?
C66B O9B Li2 109.1(8) . . ?
C59B O9B Li2 117.0(9) . . ?
C59B O9B C66B 113.1(13) . . ?
O11B C63B H63C 109.0 . . ?
O11B C63B H63D 109.0 . . ?
O11B C63B C64B 113.1(18) . . ?
H63C C63B H63D 107.8 . . ?
C64B C63B H63C 109.0 . . ?
C64B C63B H63D 109.0 . . ?
O11B C62B H62C 110.1 . . ?
O11B C62B H62D 110.1 . . ?
O11B C62B C61B 108.0(13) . . ?
H62C C62B H62D 108.4 . . ?
C61B C62B H62C 110.1 . . ?
C61B C62B H62D 110.1 . . ?
O10B C60B H60C 110.0 . . ?
O10B C60B H60D 110.0 . . ?
O10B C60B C59B 108.3(12) . . ?
H60C C60B H60D 108.4 . . ?
C59B C60B H60C 110.0 . . ?
C59B C60B H60D 110.0 . . ?
O12B C65B H65C 109.1 . . ?
O12B C65B H65D 109.1 . . ?
O12B C65B C66B 112.6(17) . . ?
H65C C65B H65D 107.8 . . ?
C66B C65B H65C 109.1 . . ?
C66B C65B H65D 109.1 . . ?
O9B C66B C65B 109.0(14) . . ?
O9B C66B H66C 109.9 . . ?
O9B C66B H66D 109.9 . . ?
C65B C66B H66C 109.9 . . ?
C65B C66B H66D 109.9 . . ?
H66C C66B H66D 108.3 . . ?
O10B C61B C62B 113.6(17) . . ?
O10B C61B H61C 108.8 . . ?
O10B C61B H61D 108.8 . . ?
C62B C61B H61C 108.8 . . ?
C62B C61B H61D 108.8 . . ?
H61C C61B H61D 107.7 . . ?
O9B C59B C60B 109.6(12) . . ?
O9B C59B H59C 109.8 . . ?
O9B C59B H59D 109.8 . . ?
C60B C59B H59C 109.8 . . ?
C60B C59B H59D 109.8 . . ?
H59C C59B H59D 108.2 . . ?
O12B C64B C63B 108.9(11) . . ?
O12B C64B H64C 109.9 . . ?
O12B C64B H64D 109.9 . . ?
C63B C64B H64C 109.9 . . ?
C63B C64B H64D 109.9 . . ?
H64C C64B H64D 108.3 . . ?
C78 O17 C75 105.3(15) . . ?
O17 C78 H78A 108.6 . . ?
O17 C78 H78B 108.6 . . ?
O17 C78 C77 114.4(14) . . ?
H78A C78 H78B 107.6 . . ?
C77 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
C78 C77 H77A 111.0 . . ?
C78 C77 H77B 111.0 . . ?
C78 C77 C76 103.8(13) . . ?
H77A C77 H77B 109.0 . . ?
C76 C77 H77A 111.0 . . ?
C76 C77 H77B 111.0 . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
C77 C76 C75 105.1(13) . . ?
H76A C76 H76B 108.8 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
O17 C75 C76 109.5(12) . . ?
O17 C75 H75B 109.8 . . ?
O17 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
C76 C75 H75A 109.8 . . ?
H75B C75 H75A 108.2 . . ?
C86 O19 C83 95.3(17) . . ?
O19 C83 H83A 107.4 . . ?
O19 C83 H83B 107.4 . . ?
O19 C83 C84 119.7(17) . . ?
H83A C83 H83B 106.9 . . ?
C84 C83 H83A 107.4 . . ?
C84 C83 H83B 107.4 . . ?
C83 C84 H84A 112.4 . . ?
C83 C84 H84B 112.4 . . ?
H84A C84 H84B 110.0 . . ?
C85 C84 C83 96.6(15) . . ?
C85 C84 H84A 112.4 . . ?
C85 C84 H84B 112.4 . . ?
C84 C85 H85A 111.2 . . ?
C84 C85 H85B 111.2 . . ?
C84 C85 C86 102.7(17) . . ?
H85A C85 H85B 109.1 . . ?
C86 C85 H85A 111.2 . . ?
C86 C85 H85B 111.2 . . ?
O19 C86 C85 115.8(17) . . ?
O19 C86 H86A 108.3 . . ?
O19 C86 H86B 108.3 . . ?
C85 C86 H86A 108.3 . . ?
C85 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
O18 C82A C81 100.8(9) . . ?
O18 C82A H82C 111.6 . . ?
O18 C82A H82D 111.6 . . ?
C81 C82A H82C 111.6 . . ?
C81 C82A H82D 111.6 . . ?
H82C C82A H82D 109.4 . . ?

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 C5 C9 C8 60.0(3) . . . . ?
Co1 C5 C6 C7 -59.5(3) . . . . ?
Co1 C5 C6 C14 126.2(5) . . . . ?
Co1 C5 C10 C12 -28.3(5) . . . . ?
Co1 C5 C10 C13 -154.1(3) . . . . ?
Co1 C5 C10 C11 90.4(4) . . . . ?
Co1 C9 C8 C18 -125.4(5) . . . . ?
Co1 C9 C8 C7 59.9(3) . . . . ?
Co1 C8 C18 C20 -66.5(5) . . . . ?
Co1 C8 C18 C19 55.1(5) . . . . ?
Co1 C8 C18 C21 174.2(3) . . . . ?
Co1 C8 C7 C6 59.2(3) . . . . ?
Co1 C6 C7 C8 -59.3(3) . . . . ?
Co1 C6 C14 C17 -58.0(5) . . . . ?
Co1 C6 C14 C16 62.3(6) . . . . ?
Co1 C6 C14 C15 -174.8(3) . . . . ?
Co2 C28 C29 C30 -59.2(3) . . . . ?
Co2 C28 C29 C39 128.5(5) . . . . ?
Co2 C28 C27 C26 60.0(3) . . . . ?
Co2 C28 C27 C35 -124.8(4) . . . . ?
Co2 C29 C30 C26 -60.1(3) . . . . ?
Co2 C29 C39 C41 -174.8(4) . . . . ?
Co2 C29 C39 C40 -57.2(6) . . . . ?
Co2 C29 C39 C42 65.3(6) . . . . ?
Co2 C30 C26 C27 -59.8(3) . . . . ?
Co2 C30 C26 C31 125.1(4) . . . . ?
Co2 C27 C26 C30 59.6(3) . . . . ?
Co2 C27 C26 C31 -126.3(5) . . . . ?
Co2 C27 C35 C37 29.7(6) . . . . ?
Co2 C27 C35 C36 154.4(3) . . . . ?
Co2 C27 C35 C38 -88.4(5) . . . . ?
Co2 C26 C31 C34 56.3(5) . . . . ?
Co2 C26 C31 C32 -63.9(6) . . . . ?
Co2 C26 C31 C33 173.9(4) . . . . ?
P4 P1 C1 Si1 177.92(17) . . . . ?
P6 P5 C22 Si2 -175.92(19) . . . . ?
P2 P1 C1 Si1 94.7(2) . . . . ?
P8 P5 C22 Si2 -94.0(2) . . . . ?
O15 C71 C72 O16 56.0(6) . . . . ?
O15 C70 C69 O14 59.3(6) . . . . ?
O14 C68 C67 O13 59.4(6) . . . . ?
O11A C63A C64A O12A -58.9(19) . . . . ?
O11A C62A C61A O10A -55.3(19) . . . . ?
O13 C74 C73 O16 57.2(6) . . . . ?
C5 C9 C8 Co1 -59.7(3) . . . . ?
C5 C9 C8 C18 174.9(4) . . . . ?
C5 C9 C8 C7 0.2(5) . . . . ?
C5 C6 C7 Co1 59.9(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C14 C17 -157.9(5) . . . . ?
C5 C6 C14 C16 -37.7(7) . . . . ?
C5 C6 C14 C15 85.3(6) . . . . ?
C9 C5 C6 Co1 59.1(3) . . . . ?
C9 C5 C6 C7 -0.4(5) . . . . ?
C9 C5 C6 C14 -174.8(5) . . . . ?
C9 C5 C10 C12 -114.6(4) . . . . ?
C9 C5 C10 C13 119.6(4) . . . . ?
C9 C5 C10 C11 4.1(6) . . . . ?
C9 C8 C18 C20 27.1(7) . . . . ?
C9 C8 C18 C19 148.7(5) . . . . ?
C9 C8 C18 C21 -92.2(5) . . . . ?
C9 C8 C7 Co1 -59.7(3) . . . . ?
C9 C8 C7 C6 -0.5(5) . . . . ?
C28 C29 C30 Co2 59.1(3) . . . . ?
C28 C29 C30 C26 -0.9(5) . . . . ?
C28 C29 C39 C41 90.8(6) . . . . ?
C28 C29 C39 C40 -151.5(5) . . . . ?
C28 C29 C39 C42 -29.0(8) . . . . ?
C28 C27 C26 Co2 -59.5(3) . . . . ?
C28 C27 C26 C30 0.1(5) . . . . ?
C28 C27 C26 C31 174.2(5) . . . . ?
C28 C27 C35 C37 117.1(5) . . . . ?
C28 C27 C35 C36 -118.3(5) . . . . ?
C28 C27 C35 C38 -1.1(6) . . . . ?
C18 C8 C7 Co1 125.5(5) . . . . ?
C18 C8 C7 C6 -175.3(4) . . . . ?
O10A C60A C59A O9A -60.0(18) . . . . ?
C6 C5 C9 Co1 -59.9(3) . . . . ?
C6 C5 C9 C8 0.1(5) . . . . ?
C6 C5 C10 C12 70.9(6) . . . . ?
C6 C5 C10 C13 -54.9(6) . . . . ?
C6 C5 C10 C11 -170.4(5) . . . . ?
C7 C8 C18 C20 -159.2(5) . . . . ?
C7 C8 C18 C19 -37.6(6) . . . . ?
C7 C8 C18 C21 81.5(6) . . . . ?
C7 C6 C14 C17 28.3(6) . . . . ?
C7 C6 C14 C16 148.6(5) . . . . ?
C7 C6 C14 C15 -88.4(5) . . . . ?
O7A C54A C53A O6A 60.0(18) . . . . ?
C10 C5 C9 Co1 124.3(4) . . . . ?
C10 C5 C9 C8 -175.7(4) . . . . ?
C10 C5 C6 Co1 -125.9(5) . . . . ?
C10 C5 C6 C7 174.6(4) . . . . ?
C10 C5 C6 C14 0.3(8) . . . . ?
O1A C43A C44A O2A -63.4(14) . . . . ?
C43A O1A C50A C49A 165.2(12) . . . . ?
O3A C47A C48A O4A -61.4(14) . . . . ?
O5A C58A C57A O8A 57(2) . . . . ?
C29 C28 C27 Co2 -60.6(3) . . . . ?
C29 C28 C27 C26 -0.7(5) . . . . ?
C29 C28 C27 C35 174.5(4) . . . . ?
C29 C30 C26 Co2 60.3(3) . . . . ?
C29 C30 C26 C27 0.5(5) . . . . ?
C29 C30 C26 C31 -174.6(4) . . . . ?
C30 C29 C39 C41 -79.9(7) . . . . ?
C30 C29 C39 C40 37.7(7) . . . . ?
C30 C29 C39 C42 160.3(5) . . . . ?
C30 C26 C31 C34 -30.2(6) . . . . ?
C30 C26 C31 C32 -150.4(5) . . . . ?
C30 C26 C31 C33 87.4(5) . . . . ?
C27 C28 C29 Co2 60.2(3) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C27 C28 C29 C39 -171.3(5) . . . . ?
C27 C26 C31 C34 156.3(5) . . . . ?
C27 C26 C31 C32 36.1(8) . . . . ?
C27 C26 C31 C33 -86.2(6) . . . . ?
C26 C27 C35 C37 -69.3(6) . . . . ?
C26 C27 C35 C36 55.3(7) . . . . ?
C26 C27 C35 C38 172.5(4) . . . . ?
O8A C56A C55A O7A 57.5(17) . . . . ?
O2A C45A C46A O3A -55.5(17) . . . . ?
C35 C27 C26 Co2 126.2(5) . . . . ?
C35 C27 C26 C30 -174.3(5) . . . . ?
C35 C27 C26 C31 -0.2(8) . . . . ?
C14 C6 C7 Co1 -124.8(4) . . . . ?
C14 C6 C7 C8 175.9(4) . . . . ?
O6A C52A C51A O5A 56.7(16) . . . . ?
O4A C49A C50A O1A -58.1(10) . . . . ?
O12A C65A C66A O9A -56(2) . . . . ?
C54A O7A C55A C56A -158.8(14) . . . . ?
C56A O8A C57A C58A -171(2) . . . . ?
C71 O15 C70 C69 83.7(6) . . . . ?
C39 C29 C30 Co2 -128.6(5) . . . . ?
C39 C29 C30 C26 171.3(5) . . . . ?
C68 O14 C69 C70 -158.6(4) . . . . ?
C45A O2A C44A C43A 165.7(12) . . . . ?
C74 O13 C67 C68 -169.2(4) . . . . ?
C70 O15 C71 C72 -170.2(4) . . . . ?
C52A O6A C53A C54A -169.6(14) . . . . ?
C25 Si2 C22 P5 64.5(3) . . . . ?
C72 O16 C73 C74 -160.2(5) . . . . ?
C24 Si2 C22 P5 -176.0(3) . . . . ?
C3 Si1 C1 P1 67.8(3) . . . . ?
C58A O5A C51A C52A -160.3(18) . . . . ?
C69 O14 C68 C67 78.6(6) . . . . ?
C2 Si1 C1 P1 -51.4(3) . . . . ?
C55A O7A C54A C53A 79.8(16) . . . . ?
C4 Si1 C1 P1 -172.4(2) . . . . ?
C47A O3A C46A C45A 165.3(12) . . . . ?
C51A O5A C58A C57A 82(2) . . . . ?
C67 O13 C74 C73 81.1(6) . . . . ?
C73 O16 C72 C71 83.8(6) . . . . ?
C48A O4A C49A C50A -75.7(12) . . . . ?
C49A O4A C48A C47A 164.2(11) . . . . ?
C44A O2A C45A C46A -78.6(15) . . . . ?
O18 C79 C80 C81 17.6(8) . . . . ?
O18 C82 C81 C80 -24.7(15) . . . . ?
C23 Si2 C22 P5 -57.1(3) . . . . ?
C57A O8A C56A C55A 82.7(17) . . . . ?
C53A O6A C52A C51A 82.4(14) . . . . ?
C50A O1A C43A C44A -81.7(13) . . . . ?
C46A O3A C47A C48A -82.7(13) . . . . ?
C79 O18 C82 C81 34.7(14) . . . . ?
C79 O18 C82A C81 -12.3(17) . . . . ?
C79 C80 C81 C82 4.2(12) . . . . ?
C79 C80 C81 C82A -26.4(13) . . . . ?
C80 C81 C82A O18 24.1(17) . . . . ?
Li2 O15 C71 C72 -39.2(6) . . . . ?
Li2 O15 C70 C69 -51.2(5) . . . . ?
Li2 O16 C72 C71 -45.5(5) . . . . ?
Li2 O16 C73 C74 -33.5(6) . . . . ?
Li2 O14 C68 C67 -46.9(5) . . . . ?
Li2 O14 C69 C70 -37.6(5) . . . . ?
Li2 O11A C63A C64A 38.3(17) . . . . ?
Li2 O11A C62A C61A 49.1(17) . . . . ?
Li2 O13 C74 C73 -52.0(5) . . . . ?
Li2 O13 C67 C68 -40.6(6) . . . . ?
Li2 O10A C60A C59A 50.0(17) . . . . ?
Li2 O10A C61A C62A 36.3(17) . . . . ?
Li2 O12A C65A C66A 32.7(14) . . . . ?
Li2 O12A C64A C63A 48.8(13) . . . . ?
Li2 O9A C66A C65A 51(2) . . . . ?
Li2 O9A C59A C60A 36.6(12) . . . . ?
Li2 O11B C63B C64B -40.9(18) . . . . ?
Li2 O11B C62B C61B -37(2) . . . . ?
Li2 O10B C60B C59B -47.2(16) . . . . ?
Li2 O10B C61B C62B -44.9(15) . . . . ?
Li2 O12B C65B C66B -50(2) . . . . ?
Li2 O12B C64B C63B -35.5(12) . . . . ?
Li2 O9B C66B C65B -30.3(13) . . . . ?
Li2 O9B C59B C60B -39.7(16) . . . . ?
Li1 O7A C54A C53A -46.4(17) . . . . ?
Li1 O7A C55A C56A -35.6(12) . . . . ?
Li1 O1A C43A C44A 52.7(14) . . . . ?
Li1 O1A C50A C49A 36.3(9) . . . . ?
Li1 O3A C47A C48A 49.7(15) . . . . ?
Li1 O3A C46A C45A 35.2(13) . . . . ?
Li1 O5A C58A C57A -45(2) . . . . ?
Li1 O5A C51A C52A -35.6(11) . . . . ?
Li1 O8A C56A C55A -50.7(18) . . . . ?
Li1 O8A C57A C58A -39.5(18) . . . . ?
Li1 O2A C45A C46A 48.5(17) . . . . ?
Li1 O2A C44A C43A 39.8(10) . . . . ?
Li1 O6A C52A C51A -48.1(16) . . . . ?
Li1 O6A C53A C54A -42.6(14) . . . . ?
Li1 O4A C48A C47A 41.4(11) . . . . ?
Li1 O4A C49A C50A 49.9(10) . . . . ?
Li1 O5B C58B C57B 42(3) . . . . ?
Li1 O6B C53B C54B 49(4) . . . . ?
Li1 O7B C55B C56B 46(6) . . . . ?
Li1 O8B C57B C58B 50(4) . . . . ?
Li1 O4B C49B C50B -36(3) . . . . ?
Li1 O4B C48B C47B -39(3) . . . . ?
Li1 O2B C45B C46B -43(2) . . . . ?
Li1 O2B C44B C43B -47(3) . . . . ?
Li1 O1B C43B C44B -42(3) . . . . ?
Li1 O1B C50B C49B -44(4) . . . . ?
Li1 O3B C46B C45B -45(3) . . . . ?
Li1 O3B C47B C48B -37(3) . . . . ?
C82 O18 C79 C80 -30.9(10) . . . . ?
C52B C51B O5B Li1 52(4) . . . . ?
C52B C51B O5B C58B -80(4) . . . . ?
C52B O6B C53B C54B -76(5) . . . . ?
C51B C52B O6B Li1 42(3) . . . . ?
C51B C52B O6B C53B 165(4) . . . . ?
C51B O5B C58B C57B 171(4) . . . . ?
O6B C52B C51B O5B -62(4) . . . . ?
O6B C53B C54B O7B -59(5) . . . . ?
C53B C54B O7B Li1 38(3) . . . . ?
C53B C54B O7B C55B 171(5) . . . . ?
C54B O7B C55B C56B -87(5) . . . . ?
O7B C55B C56B O8B -53(6) . . . . ?
C55B C56B O8B Li1 35(4) . . . . ?
C55B C56B O8B C57B 161(4) . . . . ?
C56B O8B C57B C58B -79(3) . . . . ?
O8B C57B C58B O5B -61(4) . . . . ?
O4B C49B C50B O1B 53(4) . . . . ?
C49B O4B C48B C47B 89(3) . . . . ?
O2B C45B C46B O3B 59(3) . . . . ?
O1B C43B C44B O2B 59(3) . . . . ?
O3B C47B C48B O4B 52(3) . . . . ?
C43B O1B C50B C49B 87(4) . . . . ?
C45B O2B C44B C43B 80(3) . . . . ?
C46B O3B C47B C48B -165(3) . . . . ?
C47B O3B C46B C45B 82(3) . . . . ?
C50B O1B C43B C44B -170(3) . . . . ?
C48B O4B C49B C50B -165(3) . . . . ?
C44B O2B C45B C46B -165(3) . . . . ?
C63A O11A C62A C61A -87(2) . . . . ?
C62A O11A C63A C64A 172.4(19) . . . . ?
C60A O10A C61A C62A 160(2) . . . . ?
C65A O12A C64A C63A -78.8(16) . . . . ?
C66A O9A C59A C60A 171.5(12) . . . . ?
C61A O10A C60A C59A -80(2) . . . . ?
C59A O9A C66A C65A -85.3(17) . . . . ?
C64A O12A C65A C66A 158.0(14) . . . . ?
O11B C63B C64B O12B 51.9(18) . . . . ?
O11B C62B C61B O10B 56(2) . . . . ?
O10B C60B C59B O9B 58(2) . . . . ?
O12B C65B C66B O9B 54(2) . . . . ?
C63B O11B C62B C61B -161.3(19) . . . . ?
C62B O11B C63B C64B 89(2) . . . . ?
C60B O10B C61B C62B 77(3) . . . . ?
C65B O12B C64B C63B -165.2(14) . . . . ?
C66B O9B C59B C60B 88.4(14) . . . . ?
C61B O10B C60B C59B -165(2) . . . . ?
C59B O9B C66B C65B -162.3(14) . . . . ?
C64B O12B C65B C66B 81(2) . . . . ?
O17 C78 C77 C76 14(4) . . . . ?
C78 O17 C75 C76 6(2) . . . . ?
C78 C77 C76 C75 -9(4) . . . . ?
C77 C76 C75 O17 2(3) . . . . ?
C75 O17 C78 C77 -13(3) . . . . ?
O19 C83 C84 C85 27(4) . . . . ?
C83 O19 C86 C85 -11(5) . . . . ?
C83 C84 C85 C86 -28(3) . . . . ?
C84 C85 C86 O19 29(5) . . . . ?
C86 O19 C83 C84 -11(5) . . . . ?
C82A O18 C79 C80 -3.0(13) . . . . ?

_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.805
_oxdiff_exptl_absorpt_spherical_max 0.943
_oxdiff_exptl_absorpt_spherical_min 0.943
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5174(5) 14420 17247 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4826(5) 14384 17247 nmt 1.0005 -0.0856 -0.3097 -0.0025 -1.0007 0.0004
-0.0003 -0.0002 -1.0003

_twin_special_details            
;
Component 2 rotated by -179.9894° 
 around [1.00 -0.00 -0.00] (reciprocal) or [0.99 -0.04 -0.15] (direct)
;
_vrf_PLAT910_pim_688_mo_ap_abs_twin_twin1_hklf4 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         44 Note  
RESPONSE: A dual source diffractometer was used. The missing reflections 
are hidden behind the beamstop of the second source.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ap_neu_gaus_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1984454'
loop_
_audit_author_name
_audit_author_address
'Dr. Michael Seidl'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_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)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C53H106Co2LiO6P8Si
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2675(3)
_cell_length_b                   15.0423(4)
_cell_length_c                   18.2337(5)
_cell_angle_alpha                102.047(2)
_cell_angle_beta                 94.044(2)
_cell_angle_gamma                114.602(2)
_cell_volume                     3424.69(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10597
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.1590
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1326
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

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.036
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10990
_reflns_number_total             13133
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.018
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 ?

_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
