# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_pro147_a
_database_code_depnum_ccdc_archive 'CCDC 2018035'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'tetraethyl (2,3-dihydroxy-1,4-phenylene)bis(phosphonate)'
_chemical_formula_moiety         'C18 H26 O8 P2'
_chemical_formula_sum            'C18 H26 O8 P2'
_chemical_formula_weight         432.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.8921(8)
_cell_length_b                   24.310(2)
_cell_length_c                   8.3864(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.344(2)
_cell_angle_gamma                90
_cell_volume                     2016.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5032
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.375
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0581 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.9351. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4298
_reflns_number_total             5018
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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         0.419
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0383
_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)+(0.0407P)²+1.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Others
 Sof(H17C)=Sof(H17D)=Sof(C18')=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C17(H17C,H17D)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7A), C8(H8A)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C18'(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
P1 P 0.09212(4) 0.32649(2) 0.41516(4) 0.01938(11) Uani 1 1 d . . . . .
P2 P 0.56425(4) 0.38454(2) 0.91893(4) 0.01619(10) Uani 1 1 d . . . . .
O1 O 0.11848(12) 0.27030(5) 0.35430(13) 0.0240(2) Uani 1 1 d . . . . .
O2 O -0.05037(11) 0.33551(4) 0.49056(13) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.08996(16) 0.37268(5) 0.28463(14) 0.0369(3) Uani 1 1 d . . . . .
O4 O 0.66377(11) 0.33910(5) 0.91273(14) 0.0248(3) Uani 1 1 d . . . . .
O5 O 0.50810(11) 0.39803(4) 1.08864(12) 0.0203(2) Uani 1 1 d . . . . .
O6 O 0.62261(11) 0.44295(4) 0.87731(13) 0.0199(2) Uani 1 1 d . . . . .
O7 O 0.33639(12) 0.25833(4) 0.51977(14) 0.0210(2) Uani 1 1 d . . . . .
O8 O 0.52270(11) 0.28164(4) 0.71605(14) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.32142(15) 0.30778(6) 0.59011(16) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.42738(14) 0.32079(6) 0.70290(17) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.42660(14) 0.37019(6) 0.78457(16) 0.0135(3) Uani 1 1 d . . . . .
C4 C 0.31883(14) 0.40932(6) 0.75702(16) 0.0131(3) Uani 1 1 d . . . . .
C5 C 0.31329(15) 0.46042(6) 0.83809(17) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.3814 0.4691 0.9144 0.019 Uiso 1 1 calc R . . . .
C6 C 0.21174(15) 0.49771(6) 0.80893(18) 0.0190(3) Uani 1 1 d . . . . .
H6 H 0.2108 0.5319 0.8638 0.023 Uiso 1 1 calc R . . . .
C7 C 0.10922(16) 0.48529(6) 0.69793(18) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.0388 0.5110 0.6781 0.025 Uiso 1 1 calc R . . . .
C8 C 0.11092(15) 0.43593(6) 0.61819(17) 0.0180(3) Uani 1 1 d . . . . .
H8A H 0.0408 0.4279 0.5439 0.022 Uiso 1 1 calc R . . . .
C9 C 0.21515(14) 0.39670(6) 0.64439(16) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.21844(14) 0.34472(6) 0.56027(16) 0.0145(3) Uani 1 1 d . . . . .
C11 C 0.11698(16) 0.36263(8) 0.11712(18) 0.0258(3) Uani 1 1 d . . . . .
H11A H 0.1173 0.3226 0.0956 0.031 Uiso 1 1 calc R . . . .
H11B H 0.2066 0.3777 0.0885 0.031 Uiso 1 1 calc R . . . .
C12 C 0.00889(17) 0.39004(7) 0.02030(19) 0.0251(3) Uani 1 1 d . . . . .
H12A H 0.0260 0.3839 -0.0933 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.0091 0.4296 0.0426 0.038 Uiso 1 1 calc GR . . . .
H12C H -0.0793 0.3745 0.0482 0.038 Uiso 1 1 calc GR . . . .
C13 C -0.08587(16) 0.30570(7) 0.63639(19) 0.0218(3) Uani 1 1 d . . . . .
H13A H -0.1436 0.3293 0.7041 0.026 Uiso 1 1 calc R . . . .
H13B H -0.0026 0.2969 0.6973 0.026 Uiso 1 1 calc R . . . .
C14 C -0.15996(17) 0.25338(7) 0.5966(2) 0.0274(4) Uani 1 1 d . . . . .
H14A H -0.1020 0.2298 0.5313 0.041 Uiso 1 1 calc GR . . . .
H14B H -0.2428 0.2622 0.5371 0.041 Uiso 1 1 calc GR . . . .
H14C H -0.1833 0.2341 0.6953 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.49393(17) 0.35427(7) 1.20787(19) 0.0245(3) Uani 1 1 d . . . . .
H15A H 0.4958 0.3179 1.1546 0.029 Uiso 1 1 calc R . . . .
H15B H 0.4062 0.3581 1.2629 0.029 Uiso 1 1 calc R . . . .
C16 C 0.60662(19) 0.35793(8) 1.3265(2) 0.0325(4) Uani 1 1 d . . . . .
H16A H 0.6929 0.3514 1.2728 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.5936 0.3302 1.4097 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.6074 0.3946 1.3747 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.68166(19) 0.45219(7) 0.7207(2) 0.0305(4) Uani 1 1 d . . . . .
H17A H 0.6723 0.4182 0.6565 0.037 Uiso 0.426(16) 1 calc R . P A 1
H17B H 0.7794 0.4598 0.7339 0.037 Uiso 0.426(16) 1 calc R . P A 1
H17C H 0.7741 0.4367 0.7168 0.037 Uiso 0.574(16) 1 calc R . P A 2
H17D H 0.6261 0.4342 0.6371 0.037 Uiso 0.574(16) 1 calc R . P A 2
C18 C 0.6175(11) 0.4989(4) 0.6318(13) 0.050(3) Uani 0.426(16) 1 d . . P A 1
H18A H 0.5225 0.4903 0.6099 0.075 Uiso 0.426(16) 1 calc GR . P A 1
H18B H 0.6650 0.5047 0.5309 0.075 Uiso 0.426(16) 1 calc GR . P A 1
H18C H 0.6232 0.5325 0.6964 0.075 Uiso 0.426(16) 1 calc GR . P A 1
C18' C 0.6854(13) 0.5109(2) 0.6952(10) 0.062(3) Uani 0.574(16) 1 d . . P A 2
H18D H 0.5933 0.5257 0.6984 0.093 Uiso 0.574(16) 1 calc GR . P A 2
H18E H 0.7253 0.5187 0.5909 0.093 Uiso 0.574(16) 1 calc GR . P A 2
H18F H 0.7402 0.5282 0.7790 0.093 Uiso 0.574(16) 1 calc GR . P A 2
H8 H 0.581(3) 0.2945(11) 0.781(3) 0.061(8) Uiso 1 1 d . . . . .
H7 H 0.271(2) 0.2548(10) 0.452(3) 0.042(6) Uiso 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
P1 O1 1.4819(12) . ?
P1 O2 1.5638(13) . ?
P1 O3 1.5682(12) . ?
P1 C10 1.7946(14) . ?
P2 O4 1.4807(11) . ?
P2 O5 1.5657(11) . ?
P2 O6 1.5728(11) . ?
P2 C3 1.7965(14) . ?
O2 C13 1.4661(19) . ?
O3 C11 1.4523(19) . ?
O5 C15 1.4672(18) . ?
O6 C17 1.458(2) . ?
O7 C1 1.3475(17) . ?
O7 H7 0.86(2) . ?
O8 C2 1.3439(17) . ?
O8 H8 0.85(3) . ?
C1 C2 1.443(2) . ?
C1 C10 1.380(2) . ?
C2 C3 1.3824(19) . ?
C3 C4 1.4463(19) . ?
C4 C5 1.4173(19) . ?
C4 C9 1.4235(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(2) . ?
C7 H7A 0.9500 . ?
C7 C8 1.374(2) . ?
C8 H8A 0.9500 . ?
C8 C9 1.4205(19) . ?
C9 C10 1.4477(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.495(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.504(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.492(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.498(7) . ?
C17 C18' 1.444(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 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
O1 P1 O2 115.43(7) . . ?
O1 P1 O3 114.92(7) . . ?
O1 P1 C10 109.75(7) . . ?
O2 P1 O3 99.98(7) . . ?
O2 P1 C10 108.47(6) . . ?
O3 P1 C10 107.64(7) . . ?
O4 P2 O5 115.33(6) . . ?
O4 P2 O6 114.88(7) . . ?
O4 P2 C3 109.56(7) . . ?
O5 P2 O6 98.35(6) . . ?
O5 P2 C3 109.82(6) . . ?
O6 P2 C3 108.30(6) . . ?
C13 O2 P1 119.28(9) . . ?
C11 O3 P1 123.57(11) . . ?
C15 O5 P2 120.23(10) . . ?
C17 O6 P2 119.25(10) . . ?
C1 O7 H7 107.3(16) . . ?
C2 O8 H8 105.4(18) . . ?
O7 C1 C2 113.66(13) . . ?
O7 C1 C10 125.75(13) . . ?
C10 C1 C2 120.58(13) . . ?
O8 C2 C1 113.89(12) . . ?
O8 C2 C3 125.49(13) . . ?
C3 C2 C1 120.61(13) . . ?
C2 C3 P2 118.23(11) . . ?
C2 C3 C4 119.90(12) . . ?
C4 C3 P2 121.85(10) . . ?
C5 C4 C3 122.03(12) . . ?
C5 C4 C9 118.51(12) . . ?
C9 C4 C3 119.45(12) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.55(13) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.00(13) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 C6 119.95(14) . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 H8A 119.3 . . ?
C7 C8 C9 121.47(13) . . ?
C9 C8 H8A 119.3 . . ?
C4 C9 C10 119.55(12) . . ?
C8 C9 C4 118.51(12) . . ?
C8 C9 C10 121.94(13) . . ?
C1 C10 P1 118.20(11) . . ?
C1 C10 C9 119.90(12) . . ?
C9 C10 P1 121.90(11) . . ?
O3 C11 H11A 110.0 . . ?
O3 C11 H11B 110.0 . . ?
O3 C11 C12 108.38(14) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 C14 110.58(13) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 H15A 109.7 . . ?
O5 C15 H15B 109.7 . . ?
O5 C15 C16 109.69(14) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 H17A 108.9 . . ?
O6 C17 H17B 108.9 . . ?
O6 C17 H17C 110.3 . . ?
O6 C17 H17D 110.3 . . ?
O6 C17 C18 113.2(3) . . ?
H17A C17 H17B 107.7 . . ?
H17C C17 H17D 108.5 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C18' C17 O6 107.2(2) . . ?
C18' C17 H17C 110.3 . . ?
C18' C17 H17D 110.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p_a
_database_code_depnum_ccdc_archive 'CCDC 2018036'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
"lithium octaethyl (2λ4-2,2'-spirobi[naphtho[2,3-d][1,3,2]dioxaborole]-4,4',9,9'-tetrayl)tetrakis(phosphonate)"
_chemical_formula_moiety         'C72 H96 B2 Li2 O32 P8'
_chemical_formula_sum            'C72 H96 B2 Li2 O32 P8'
_chemical_formula_weight         1756.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   9.3498(18)
_cell_length_b                   19.335(3)
_cell_length_c                   23.900(4)
_cell_angle_alpha                73.891(5)
_cell_angle_beta                 83.711(4)
_cell_angle_gamma                78.620(4)
_cell_volume                     4062.5(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4483
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.111
_cell_measurement_theta_min      2.232
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0557 before and 0.0487 after correction. The Ratio of minimum to maximum transmission is 0.8704. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         0.888
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8870
_reflns_number_total             16584
_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       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         16584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.016
_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)+(0.0567P)²+1.4053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1597
_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), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C19(H19A,H19B), C21(H21A,
 H21B), C23(H23A,H23B), C25(H25A,H25B), C38(H38A,H38B), C40(H40A,H40B),
 C49(H49A,H49B), C51(H51A,H51B), C54(H54A,H54B), C65(H65A,H65B), C67(H67A,H67B),
  C70(H70A,H70B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C32(H32), C34(H34), C35(H35),
 C36(H36), C43(H43), C44(H44), C45(H45), C46(H46), C58(H58), C59(H59), C60(H60),
  C61(H61)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C),
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C)
;
_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
P1 P 0.32563(13) 0.60825(6) 0.23219(5) 0.0165(3) Uani 1 1 d . . . . .
P2 P 1.07106(12) 0.40410(6) 0.38097(5) 0.0137(3) Uani 1 1 d . . . . .
P3 P 0.51883(12) 0.25907(6) 0.51917(5) 0.0153(3) Uani 1 1 d . . . . .
P4 P 0.64294(13) 0.31598(6) 0.16300(5) 0.0169(3) Uani 1 1 d . . . . .
P5 P 0.45561(12) 0.24806(6) -0.00962(5) 0.0148(3) Uani 1 1 d . . . . .
P6 P 0.69588(12) -0.11836(6) 0.25824(5) 0.0163(3) Uani 1 1 d . . . . .
P7 P 0.33975(12) 0.16423(6) 0.33985(5) 0.0153(3) Uani 1 1 d . . . . .
P8 P -0.07962(12) 0.08349(6) 0.11843(5) 0.0136(3) Uani 1 1 d . . . . .
O1 O 0.3005(3) 0.66852(15) 0.17878(13) 0.0212(7) Uani 1 1 d . . . . .
O2 O 0.1903(3) 0.60023(15) 0.27726(14) 0.0216(8) Uani 1 1 d . . . . .
O3 O 0.4472(3) 0.61597(16) 0.27005(13) 0.0201(7) Uani 1 1 d . . . . .
O4 O 1.0185(3) 0.45650(15) 0.32150(13) 0.0157(7) Uani 1 1 d . . . . .
O5 O 1.2071(3) 0.35203(15) 0.37471(13) 0.0155(7) Uani 1 1 d . . . . .
O6 O 1.0824(3) 0.45792(15) 0.41797(13) 0.0174(7) Uani 1 1 d . . . . .
O7 O 0.7543(3) 0.40801(15) 0.33966(13) 0.0156(7) Uani 1 1 d . . . . .
O8 O 0.5057(3) 0.46275(15) 0.30970(12) 0.0141(7) Uani 1 1 d . . . . .
O9 O 0.6205(3) 0.35600(15) 0.28472(13) 0.0156(7) Uani 1 1 d . . . . .
O10 O 0.5617(3) 0.34941(15) 0.38828(12) 0.0153(7) Uani 1 1 d . . . . .
O11 O 0.4614(3) 0.30136(17) 0.56729(13) 0.0220(7) Uani 1 1 d . . . . .
O12 O 0.4113(3) 0.26185(16) 0.47765(12) 0.0176(7) Uani 1 1 d . . . . .
O13 O 0.5672(3) 0.18191(15) 0.56205(13) 0.0181(7) Uani 1 1 d . . . . .
O14 O 0.4205(3) 0.21147(15) 0.35825(13) 0.0195(7) Uani 1 1 d . . . . .
O15 O 0.2375(3) 0.12256(16) 0.38965(13) 0.0186(7) Uani 1 1 d . . . . .
O16 O 0.2296(3) 0.20665(15) 0.29172(13) 0.0170(7) Uani 1 1 d . . . . .
O17 O 0.7570(3) 0.27426(15) 0.20966(13) 0.0171(7) Uani 1 1 d . . . . .
O18 O 0.7368(3) 0.36219(16) 0.11339(14) 0.0229(8) Uani 1 1 d . . . . .
O19 O 0.5638(3) 0.26752(16) 0.14503(13) 0.0202(7) Uani 1 1 d . . . . .
O20 O 0.5845(3) 0.22582(16) 0.02581(13) 0.0171(7) Uani 1 1 d . . . . .
O21 O 0.3806(3) 0.32988(15) -0.02078(13) 0.0180(7) Uani 1 1 d . . . . .
O22 O 0.4919(3) 0.23885(15) -0.07313(13) 0.0174(7) Uani 1 1 d . . . . .
O23 O -0.2131(3) 0.13530(15) 0.12783(13) 0.0154(7) Uani 1 1 d . . . . .
O24 O -0.0973(3) 0.03408(15) 0.07835(13) 0.0174(7) Uani 1 1 d . . . . .
O25 O -0.0240(3) 0.02710(15) 0.17556(12) 0.0147(7) Uani 1 1 d . . . . .
O26 O 0.2433(3) 0.07051(15) 0.15853(12) 0.0133(7) Uani 1 1 d . . . . .
O27 O 0.7724(3) -0.09143(16) 0.19615(14) 0.0202(7) Uani 1 1 d . . . . .
O28 O 0.4912(3) 0.01990(15) 0.19089(13) 0.0150(7) Uani 1 1 d . . . . .
O29 O 0.3620(3) 0.12270(15) 0.21862(12) 0.0139(7) Uani 1 1 d . . . . .
O30 O 0.7878(3) -0.17558(16) 0.29990(14) 0.0249(8) Uani 1 1 d . . . . .
O31 O 0.4296(3) 0.13567(15) 0.11487(12) 0.0128(7) Uani 1 1 d . . . . .
O32 O 0.5591(3) -0.14465(16) 0.24263(13) 0.0183(7) Uani 1 1 d . . . . .
C1 C 1.1913(5) 0.5384(3) 0.4535(2) 0.0297(13) Uani 1 1 d . . . . .
H1A H 1.109131 0.577941 0.440531 0.045 Uiso 1 1 calc GR . . . .
H1B H 1.279618 0.559067 0.452072 0.045 Uiso 1 1 calc GR . . . .
H1C H 1.169227 0.510793 0.493526 0.045 Uiso 1 1 calc GR . . . .
C2 C 1.2158(5) 0.4881(3) 0.4140(2) 0.0222(11) Uani 1 1 d . . . . .
H2A H 1.237274 0.515464 0.373250 0.027 Uiso 1 1 calc R . . . .
H2B H 1.299540 0.448250 0.426251 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0474(5) 0.6444(3) 0.3155(2) 0.0282(12) Uani 1 1 d . . . . .
H3A H -0.087627 0.623525 0.288993 0.042 Uiso 1 1 calc GR . . . .
H3B H -0.114255 0.688519 0.320349 0.042 Uiso 1 1 calc GR . . . .
H3C H -0.035415 0.608536 0.353510 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.0972(5) 0.6636(3) 0.2907(2) 0.0347(14) Uani 1 1 d . . . . .
H4A H 0.084183 0.704285 0.254829 0.042 Uiso 1 1 calc R . . . .
H4B H 0.143218 0.679684 0.319201 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5990(4) 0.6091(2) 0.2460(2) 0.0205(11) Uani 1 1 d . . . . .
H5A H 0.611276 0.580344 0.216901 0.025 Uiso 1 1 calc R . . . .
H5B H 0.664556 0.582138 0.277805 0.025 Uiso 1 1 calc R . . . .
C6 C 0.6423(5) 0.6817(3) 0.2179(2) 0.0305(13) Uani 1 1 d . . . . .
H6A H 0.578378 0.708415 0.186109 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.743847 0.674574 0.202216 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.633013 0.709869 0.246865 0.046 Uiso 1 1 calc GR . . . .
C7 C 1.0372(5) 0.4299(3) 0.2691(2) 0.0210(11) Uani 1 1 d . . . . .
H7A H 1.007244 0.381469 0.278110 0.025 Uiso 1 1 calc R . . . .
H7B H 1.141156 0.424666 0.254668 0.025 Uiso 1 1 calc R . . . .
C8 C 0.9440(5) 0.4841(3) 0.2233(2) 0.0303(12) Uani 1 1 d . . . . .
H8A H 0.959401 0.468575 0.187110 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.971127 0.532438 0.216087 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.840862 0.486714 0.236978 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.3787(4) 0.5189(2) 0.2193(2) 0.0156(10) Uani 1 1 d . . . . .
C10 C 0.4656(4) 0.4642(2) 0.25637(19) 0.0141(10) Uani 1 1 d . . . . .
C11 C 0.5363(4) 0.3985(2) 0.24135(19) 0.0143(10) Uani 1 1 d . . . . .
C12 C 0.5244(4) 0.3873(2) 0.18798(19) 0.0139(10) Uani 1 1 d . . . . .
C13 C 0.4160(5) 0.4395(2) 0.1507(2) 0.0175(10) Uani 1 1 d . . . . .
C14 C 0.3453(4) 0.5038(2) 0.16643(19) 0.0157(10) Uani 1 1 d . . . . .
C15 C 0.2375(5) 0.5520(3) 0.1293(2) 0.0194(11) Uani 1 1 d . . . . .
H15 H 0.188095 0.595330 0.139192 0.023 Uiso 1 1 calc R . . . .
C16 C 0.2038(5) 0.5377(3) 0.0806(2) 0.0229(11) Uani 1 1 d . . . . .
H16 H 0.129751 0.570337 0.057362 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2762(5) 0.4760(3) 0.0640(2) 0.0277(12) Uani 1 1 d . . . . .
H17 H 0.253259 0.467099 0.029141 0.033 Uiso 1 1 calc R . . . .
C18 C 0.3820(5) 0.4275(3) 0.0983(2) 0.0224(11) Uani 1 1 d . . . . .
H18 H 0.432269 0.385625 0.086537 0.027 Uiso 1 1 calc R . . . .
C19 C 0.8428(5) 0.3260(3) 0.0762(2) 0.0341(14) Uani 1 1 d . . . . .
H19A H 0.796512 0.325388 0.041085 0.041 Uiso 1 1 calc R . . . .
H19B H 0.879108 0.274834 0.097729 0.041 Uiso 1 1 calc R . . . .
C20 C 0.9676(5) 0.3682(3) 0.0590(2) 0.0309(13) Uani 1 1 d . . . . .
H20A H 1.038919 0.346104 0.032877 0.046 Uiso 1 1 calc GR . . . .
H20B H 1.014872 0.366843 0.093975 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.929944 0.419065 0.038838 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.4352(5) 0.3906(2) -0.0637(2) 0.0275(12) Uani 1 1 d . . . . .
H21A H 0.508217 0.371672 -0.091559 0.033 Uiso 1 1 calc R . . . .
H21B H 0.482640 0.417935 -0.043856 0.033 Uiso 1 1 calc R . . . .
C22 C 0.3076(5) 0.4401(3) -0.0956(2) 0.0275(12) Uani 1 1 d . . . . .
H22A H 0.341025 0.482625 -0.123023 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.233607 0.456425 -0.067518 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.265230 0.413418 -0.117174 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.7180(5) 0.2130(2) 0.2575(2) 0.0229(11) Uani 1 1 d . . . . .
H23A H 0.715957 0.170563 0.242232 0.027 Uiso 1 1 calc R . . . .
H23B H 0.619831 0.227521 0.275188 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8285(5) 0.1928(3) 0.3021(2) 0.0308(12) Uani 1 1 d . . . . .
H24A H 0.925973 0.180927 0.283807 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.806902 0.150233 0.333008 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.825402 0.233999 0.318826 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.2722(5) 0.2658(2) 0.2434(2) 0.0201(11) Uani 1 1 d . . . . .
H25A H 0.369994 0.249498 0.226243 0.024 Uiso 1 1 calc R . . . .
H25B H 0.276542 0.308675 0.257732 0.024 Uiso 1 1 calc R . . . .
C26 C 0.1615(5) 0.2860(3) 0.1985(2) 0.0278(12) Uani 1 1 d . . . . .
H26A H 0.185023 0.327483 0.166917 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.064245 0.299453 0.216405 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.162441 0.244172 0.182736 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.7908(4) 0.3690(2) 0.39405(18) 0.0128(10) Uani 1 1 d . . . . .
C28 C 0.6720(4) 0.3347(2) 0.42490(19) 0.0117(9) Uani 1 1 d . . . . .
C29 C 0.6772(4) 0.2946(2) 0.48205(19) 0.0140(10) Uani 1 1 d . . . . .
C30 C 0.8124(4) 0.2866(2) 0.51115(19) 0.0128(10) Uani 1 1 d . . . . .
C31 C 0.9334(4) 0.3169(2) 0.4788(2) 0.0148(10) Uani 1 1 d . . . . .
C32 C 1.0657(4) 0.3030(2) 0.5070(2) 0.0157(10) Uani 1 1 d . . . . .
H32 H 1.148025 0.321567 0.485703 0.019 Uiso 1 1 calc R . . . .
C33 C 0.9219(4) 0.3609(2) 0.41873(19) 0.0113(9) Uani 1 1 d . . . . .
C34 C 1.0785(4) 0.2637(2) 0.56417(19) 0.0162(10) Uani 1 1 d . . . . .
H34 H 1.169239 0.253997 0.581706 0.019 Uiso 1 1 calc R . . . .
C35 C 0.9564(4) 0.2379(2) 0.5965(2) 0.0169(10) Uani 1 1 d . . . . .
H35 H 0.963502 0.212025 0.636451 0.020 Uiso 1 1 calc R . . . .
C36 C 0.8266(4) 0.2497(2) 0.57061(19) 0.0145(10) Uani 1 1 d . . . . .
H36 H 0.744411 0.232712 0.593303 0.017 Uiso 1 1 calc R . . . .
C37 C 0.3929(6) 0.4099(3) 0.6005(2) 0.0369(14) Uani 1 1 d . . . . .
H37A H 0.349132 0.461827 0.589671 0.055 Uiso 1 1 calc GR . . . .
H37B H 0.491989 0.404360 0.612886 0.055 Uiso 1 1 calc GR . . . .
H37C H 0.333393 0.383521 0.632656 0.055 Uiso 1 1 calc GR . . . .
C38 C 0.3994(5) 0.3791(2) 0.5489(2) 0.0247(11) Uani 1 1 d . . . . .
H38A H 0.300131 0.385713 0.535261 0.030 Uiso 1 1 calc R . . . .
H38B H 0.461277 0.404501 0.516457 0.030 Uiso 1 1 calc R . . . .
C39 C 0.7299(5) 0.0673(2) 0.5836(2) 0.0262(12) Uani 1 1 d . . . . .
H39A H 0.771042 0.023772 0.569825 0.039 Uiso 1 1 calc GR . . . .
H39B H 0.679106 0.052567 0.621930 0.039 Uiso 1 1 calc GR . . . .
H39C H 0.808860 0.092424 0.586644 0.039 Uiso 1 1 calc GR . . . .
C40 C 0.6232(5) 0.1181(2) 0.5409(2) 0.0249(12) Uani 1 1 d . . . . .
H40A H 0.672949 0.132476 0.501713 0.030 Uiso 1 1 calc R . . . .
H40B H 0.542160 0.093467 0.537835 0.030 Uiso 1 1 calc R . . . .
C41 C 0.6218(4) -0.0361(2) 0.27990(19) 0.0135(10) Uani 1 1 d . . . . .
C42 C 0.6425(4) -0.0242(2) 0.33567(19) 0.0122(9) Uani 1 1 d . . . . .
C43 C 0.7441(5) -0.0732(3) 0.3742(2) 0.0218(11) Uani 1 1 d . . . . .
H43 H 0.800417 -0.114213 0.362865 0.026 Uiso 1 1 calc R . . . .
C44 C 0.7643(5) -0.0637(3) 0.4275(2) 0.0293(13) Uani 1 1 d . . . . .
H44 H 0.833163 -0.097890 0.452364 0.035 Uiso 1 1 calc R . . . .
C45 C 0.6837(5) -0.0040(3) 0.4450(2) 0.0271(12) Uani 1 1 d . . . . .
H45 H 0.697370 0.002476 0.481899 0.033 Uiso 1 1 calc R . . . .
C46 C 0.5841(5) 0.0459(3) 0.4090(2) 0.0200(11) Uani 1 1 d . . . . .
H46 H 0.529973 0.086662 0.421318 0.024 Uiso 1 1 calc R . . . .
C47 C 0.5612(5) 0.0375(2) 0.3540(2) 0.0161(10) Uani 1 1 d . . . . .
C48 C 0.4562(4) 0.0910(2) 0.31574(19) 0.0148(10) Uani 1 1 d . . . . .
C49 C 0.1300(5) 0.1665(2) 0.4210(2) 0.0276(12) Uani 1 1 d . . . . .
H49A H 0.089871 0.213590 0.393987 0.033 Uiso 1 1 calc R . . . .
H49B H 0.176603 0.176847 0.452392 0.033 Uiso 1 1 calc R . . . .
C50 C 0.0102(5) 0.1236(3) 0.4466(2) 0.0273(12) Uani 1 1 d . . . . .
H50A H -0.035110 0.113658 0.415264 0.041 Uiso 1 1 calc GR . . . .
H50B H -0.063650 0.151859 0.467862 0.041 Uiso 1 1 calc GR . . . .
H50C H 0.051019 0.077268 0.473529 0.041 Uiso 1 1 calc GR . . . .
C51 C 0.5931(5) 0.1780(2) -0.0874(2) 0.0236(11) Uani 1 1 d . . . . .
H51A H 0.659605 0.154698 -0.055311 0.028 Uiso 1 1 calc R . . . .
H51B H 0.653177 0.196413 -0.123240 0.028 Uiso 1 1 calc R . . . .
C52 C 0.5138(5) 0.1222(3) -0.0967(2) 0.0324(13) Uani 1 1 d . . . . .
H52A H 0.445028 0.145590 -0.127395 0.049 Uiso 1 1 calc GR . . . .
H52B H 0.460138 0.101208 -0.060374 0.049 Uiso 1 1 calc GR . . . .
H52C H 0.584476 0.083339 -0.108466 0.049 Uiso 1 1 calc GR . . . .
C53 C 1.0212(5) -0.1496(3) 0.1767(2) 0.0309(13) Uani 1 1 d . . . . .
H53A H 1.048963 -0.102696 0.155216 0.046 Uiso 1 1 calc GR . . . .
H53B H 1.079872 -0.188748 0.161093 0.046 Uiso 1 1 calc GR . . . .
H53C H 1.038721 -0.159219 0.218108 0.046 Uiso 1 1 calc GR . . . .
C54 C 0.8626(5) -0.1470(2) 0.1703(2) 0.0235(11) Uani 1 1 d . . . . .
H54A H 0.844144 -0.135494 0.128457 0.028 Uiso 1 1 calc R . . . .
H54B H 0.836007 -0.195418 0.189874 0.028 Uiso 1 1 calc R . . . .
C55 C 0.3190(4) 0.1539(2) 0.07854(18) 0.0105(9) Uani 1 1 d . . . . .
C56 C 0.3096(4) 0.2008(2) 0.02399(19) 0.0148(10) Uani 1 1 d . . . . .
C57 C 0.1734(4) 0.2131(2) -0.00463(19) 0.0122(9) Uani 1 1 d . . . . .
C58 C 0.1555(5) 0.2595(2) -0.0619(2) 0.0170(10) Uani 1 1 d . . . . .
H58 H 0.235762 0.280426 -0.082810 0.020 Uiso 1 1 calc R . . . .
C59 C 0.0248(5) 0.2748(2) -0.0877(2) 0.0183(10) Uani 1 1 d . . . . .
H59 H 0.015100 0.306375 -0.125880 0.022 Uiso 1 1 calc R . . . .
C60 C -0.0942(4) 0.2439(2) -0.05767(19) 0.0169(10) Uani 1 1 d . . . . .
H60 H -0.185795 0.256024 -0.074891 0.020 Uiso 1 1 calc R . . . .
C61 C -0.0786(5) 0.1963(2) -0.00371(19) 0.0163(10) Uani 1 1 d . . . . .
H61 H -0.159387 0.174662 0.015712 0.020 Uiso 1 1 calc R . . . .
C62 C 0.0559(4) 0.1783(2) 0.02431(19) 0.0128(10) Uani 1 1 d . . . . .
C63 C 0.0691(4) 0.1278(2) 0.08253(19) 0.0124(10) Uani 1 1 d . . . . .
C64 C 0.2026(4) 0.1155(2) 0.10634(19) 0.0134(10) Uani 1 1 d . . . . .
C65 C -0.0339(5) 0.0492(3) 0.22988(19) 0.0220(11) Uani 1 1 d . . . . .
H65A H -0.137167 0.057739 0.244707 0.026 Uiso 1 1 calc R . . . .
H65B H 0.004864 0.095179 0.222843 0.026 Uiso 1 1 calc R . . . .
C66 C 0.0542(5) -0.0109(3) 0.2740(2) 0.0306(12) Uani 1 1 d . . . . .
H66A H 0.155515 -0.020142 0.258435 0.046 Uiso 1 1 calc GR . . . .
H66B H 0.012410 -0.055621 0.282028 0.046 Uiso 1 1 calc GR . . . .
H66C H 0.051868 0.003844 0.310164 0.046 Uiso 1 1 calc GR . . . .
C67 C -0.2414(5) 0.0268(2) 0.0640(2) 0.0189(11) Uani 1 1 d . . . . .
H67A H -0.305380 0.075224 0.053632 0.023 Uiso 1 1 calc R . . . .
H67B H -0.288544 -0.005169 0.097812 0.023 Uiso 1 1 calc R . . . .
C68 C -0.2165(5) -0.0065(3) 0.0129(2) 0.0294(12) Uani 1 1 d . . . . .
H68A H -0.166267 0.024610 -0.019638 0.044 Uiso 1 1 calc GR . . . .
H68B H -0.310770 -0.010566 0.000908 0.044 Uiso 1 1 calc GR . . . .
H68C H -0.156321 -0.055255 0.024307 0.044 Uiso 1 1 calc GR . . . .
C69 C 0.3262(5) -0.1823(3) 0.2624(2) 0.0316(13) Uani 1 1 d . . . . .
H69A H 0.289811 -0.136940 0.233447 0.047 Uiso 1 1 calc GR . . . .
H69B H 0.248558 -0.194670 0.292460 0.047 Uiso 1 1 calc GR . . . .
H69C H 0.356635 -0.221957 0.243168 0.047 Uiso 1 1 calc GR . . . .
C70 C 0.4544(5) -0.1721(3) 0.2900(2) 0.0288(12) Uani 1 1 d . . . . .
H70A H 0.422624 -0.136577 0.313776 0.035 Uiso 1 1 calc R . . . .
H70B H 0.499925 -0.219130 0.315704 0.035 Uiso 1 1 calc R . . . .
C71 C 0.5264(4) 0.0180(2) 0.24446(18) 0.0131(10) Uani 1 1 d . . . . .
C72 C 0.4465(4) 0.0803(2) 0.26194(19) 0.0117(9) Uani 1 1 d . . . . .
B1 B 0.6112(5) 0.3943(3) 0.3304(2) 0.0135(11) Uani 1 1 d . . . . .
B2 B 0.3830(5) 0.0861(3) 0.1712(2) 0.0138(11) Uani 1 1 d . . . . .
Li1 Li 0.3916(8) 0.2894(4) 0.3956(3) 0.0173(17) Uani 1 1 d . . . . .
Li2 Li 0.5999(8) 0.1916(4) 0.1076(3) 0.0178(17) 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
P1 O1 1.475(3) . ?
P1 O2 1.572(3) . ?
P1 O3 1.581(3) . ?
P1 C9 1.804(4) . ?
P2 O4 1.564(3) . ?
P2 O5 1.480(3) . ?
P2 O6 1.565(3) . ?
P2 C33 1.795(4) . ?
P3 O11 1.579(3) . ?
P3 O12 1.472(3) . ?
P3 O13 1.571(3) . ?
P3 C29 1.796(4) . ?
P4 O17 1.566(3) . ?
P4 O18 1.571(3) . ?
P4 O19 1.475(3) . ?
P4 C12 1.787(4) . ?
P5 O20 1.474(3) . ?
P5 O21 1.560(3) . ?
P5 O22 1.570(3) . ?
P5 C56 1.786(4) . ?
P5 Li2 3.067(8) . ?
P6 O27 1.572(3) . ?
P6 O30 1.468(3) . ?
P6 O32 1.581(3) . ?
P6 C41 1.794(4) . ?
P7 O14 1.472(3) . ?
P7 O15 1.582(3) . ?
P7 O16 1.568(3) . ?
P7 C48 1.796(4) . ?
P8 O23 1.477(3) . ?
P8 O24 1.569(3) . ?
P8 O25 1.558(3) . ?
P8 C63 1.790(4) . ?
O2 C4 1.448(5) . ?
O3 C5 1.466(5) . ?
O4 C7 1.462(5) . ?
O5 Li1 1.929(8) 1_655 ?
O6 C2 1.461(5) . ?
O7 C27 1.352(5) . ?
O7 B1 1.464(5) . ?
O8 C10 1.359(5) . ?
O8 B1 1.483(6) . ?
O9 C11 1.349(5) . ?
O9 B1 1.466(5) . ?
O10 C28 1.362(5) . ?
O10 B1 1.494(6) . ?
O10 Li1 2.112(7) . ?
O11 C38 1.460(5) . ?
O12 Li1 1.903(8) . ?
O13 C40 1.444(5) . ?
O14 Li1 1.917(7) . ?
O15 C49 1.465(5) . ?
O16 C25 1.465(5) . ?
O17 C23 1.473(5) . ?
O18 C19 1.463(5) . ?
O19 Li2 1.881(7) . ?
O20 Li2 1.893(8) . ?
O21 C21 1.464(5) . ?
O22 C51 1.453(5) . ?
O23 Li2 1.902(8) 1_455 ?
O24 C67 1.468(5) . ?
O25 C65 1.464(5) . ?
O26 C64 1.352(5) . ?
O26 B2 1.477(5) . ?
O27 C54 1.464(5) . ?
O28 C71 1.345(5) . ?
O28 B2 1.464(6) . ?
O29 C72 1.349(5) . ?
O29 B2 1.472(5) . ?
O31 C55 1.353(5) . ?
O31 B2 1.497(6) . ?
O31 Li2 2.061(7) . ?
O32 C70 1.466(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.504(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.489(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.493(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.365(6) . ?
C9 C14 1.451(6) . ?
C10 C11 1.430(6) . ?
C11 C12 1.372(6) . ?
C12 C13 1.461(6) . ?
C13 C14 1.416(6) . ?
C13 C18 1.416(6) . ?
C14 C15 1.427(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.352(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.505(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.485(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.492(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.433(5) . ?
C27 C33 1.381(5) . ?
C28 C29 1.371(6) . ?
C29 C30 1.470(5) . ?
C30 C31 1.429(6) . ?
C30 C36 1.410(6) . ?
C31 C32 1.417(6) . ?
C31 C33 1.454(6) . ?
C32 H32 0.9500 . ?
C32 C34 1.372(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.503(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.511(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.454(6) . ?
C41 C71 1.383(6) . ?
C42 C43 1.415(6) . ?
C42 C47 1.431(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.412(6) . ?
C47 C48 1.464(6) . ?
C48 C72 1.373(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.499(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.497(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.366(6) . ?
C55 C64 1.437(5) . ?
C56 C57 1.458(6) . ?
C57 C58 1.420(6) . ?
C57 C62 1.416(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.371(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.364(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.426(6) . ?
C62 C63 1.464(6) . ?
C63 C64 1.379(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.508(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.508(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.501(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.428(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 115.26(18) . . ?
O1 P1 O3 113.67(17) . . ?
O1 P1 C9 114.2(2) . . ?
O2 P1 O3 102.65(17) . . ?
O2 P1 C9 103.84(17) . . ?
O3 P1 C9 105.92(19) . . ?
O4 P2 O6 103.23(16) . . ?
O4 P2 C33 108.49(18) . . ?
O5 P2 O4 113.29(17) . . ?
O5 P2 O6 114.86(16) . . ?
O5 P2 C33 113.74(18) . . ?
O6 P2 C33 102.14(17) . . ?
O11 P3 C29 107.03(17) . . ?
O12 P3 O11 115.51(17) . . ?
O12 P3 O13 115.26(17) . . ?
O12 P3 C29 111.24(19) . . ?
O13 P3 O11 96.96(17) . . ?
O13 P3 C29 109.80(18) . . ?
O17 P4 O18 102.89(17) . . ?
O17 P4 C12 109.49(18) . . ?
O18 P4 C12 100.45(18) . . ?
O19 P4 O17 113.63(17) . . ?
O19 P4 O18 115.94(17) . . ?
O19 P4 C12 113.21(18) . . ?
O20 P5 O21 116.11(16) . . ?
O20 P5 O22 112.92(16) . . ?
O20 P5 C56 112.44(19) . . ?
O20 P5 Li2 27.82(17) . . ?
O21 P5 O22 102.51(17) . . ?
O21 P5 C56 102.53(18) . . ?
O21 P5 Li2 111.99(18) . . ?
O22 P5 C56 109.39(17) . . ?
O22 P5 Li2 136.96(18) . . ?
C56 P5 Li2 87.9(2) . . ?
O27 P6 O32 101.49(16) . . ?
O27 P6 C41 104.57(18) . . ?
O30 P6 O27 114.82(18) . . ?
O30 P6 O32 113.25(18) . . ?
O30 P6 C41 116.3(2) . . ?
O32 P6 C41 104.88(17) . . ?
O14 P7 O15 114.65(17) . . ?
O14 P7 O16 113.87(17) . . ?
O14 P7 C48 113.46(18) . . ?
O15 P7 C48 102.78(18) . . ?
O16 P7 O15 102.16(16) . . ?
O16 P7 C48 108.78(19) . . ?
O23 P8 O24 114.51(16) . . ?
O23 P8 O25 113.71(17) . . ?
O23 P8 C63 113.18(18) . . ?
O24 P8 C63 103.31(17) . . ?
O25 P8 O24 103.39(16) . . ?
O25 P8 C63 107.73(18) . . ?
C4 O2 P1 121.3(3) . . ?
C5 O3 P1 118.3(3) . . ?
C7 O4 P2 120.2(3) . . ?
P2 O5 Li1 157.8(3) . 1_655 ?
C2 O6 P2 120.4(3) . . ?
C27 O7 B1 108.0(3) . . ?
C10 O8 B1 107.9(3) . . ?
C11 O9 B1 108.6(3) . . ?
C28 O10 B1 107.8(3) . . ?
C28 O10 Li1 127.0(3) . . ?
B1 O10 Li1 121.0(3) . . ?
C38 O11 P3 118.9(3) . . ?
P3 O12 Li1 138.9(3) . . ?
C40 O13 P3 121.5(3) . . ?
P7 O14 Li1 141.6(3) . . ?
C49 O15 P7 117.6(3) . . ?
C25 O16 P7 119.8(3) . . ?
C23 O17 P4 119.0(3) . . ?
C19 O18 P4 119.9(3) . . ?
P4 O19 Li2 140.0(3) . . ?
P5 O20 Li2 130.9(3) . . ?
C21 O21 P5 124.6(3) . . ?
C51 O22 P5 124.1(3) . . ?
P8 O23 Li2 153.1(3) . 1_455 ?
C67 O24 P8 122.0(2) . . ?
C65 O25 P8 120.3(3) . . ?
C64 O26 B2 108.5(3) . . ?
C54 O27 P6 117.5(3) . . ?
C71 O28 B2 107.5(3) . . ?
C72 O29 B2 107.6(3) . . ?
C55 O31 B2 108.4(3) . . ?
C55 O31 Li2 125.8(3) . . ?
B2 O31 Li2 122.7(3) . . ?
C70 O32 P6 118.5(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O6 C2 C1 107.5(3) . . ?
O6 C2 H2A 110.2 . . ?
O6 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
O2 C4 C3 109.3(4) . . ?
O2 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O3 C5 H5A 109.2 . . ?
O3 C5 H5B 109.2 . . ?
O3 C5 C6 112.2(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 H7A 110.0 . . ?
O4 C7 H7B 110.0 . . ?
O4 C7 C8 108.3(4) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 120.9(3) . . ?
C10 C9 C14 116.8(4) . . ?
C14 C9 P1 122.0(4) . . ?
O8 C10 C9 128.3(4) . . ?
O8 C10 C11 109.3(4) . . ?
C9 C10 C11 122.4(4) . . ?
O9 C11 C10 109.6(4) . . ?
O9 C11 C12 128.1(4) . . ?
C12 C11 C10 122.1(4) . . ?
C11 C12 P4 122.0(3) . . ?
C11 C12 C13 116.6(4) . . ?
C13 C12 P4 121.3(3) . . ?
C14 C13 C12 120.0(4) . . ?
C18 C13 C12 120.9(4) . . ?
C18 C13 C14 119.1(4) . . ?
C13 C14 C9 120.9(4) . . ?
C13 C14 C15 117.7(4) . . ?
C15 C14 C9 121.4(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
O18 C19 H19A 110.2 . . ?
O18 C19 H19B 110.2 . . ?
O18 C19 C20 107.7(4) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O21 C21 H21A 110.1 . . ?
O21 C21 H21B 110.1 . . ?
O21 C21 C22 108.2(4) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O17 C23 H23A 109.9 . . ?
O17 C23 H23B 109.9 . . ?
O17 C23 C24 108.8(4) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O16 C25 H25A 110.0 . . ?
O16 C25 H25B 110.0 . . ?
O16 C25 C26 108.4(4) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 C28 110.4(3) . . ?
O7 C27 C33 127.1(4) . . ?
C33 C27 C28 122.4(4) . . ?
O10 C28 C27 108.7(4) . . ?
O10 C28 C29 128.7(4) . . ?
C29 C28 C27 122.6(4) . . ?
C28 C29 P3 119.8(3) . . ?
C28 C29 C30 117.2(4) . . ?
C30 C29 P3 122.9(3) . . ?
C31 C30 C29 119.6(4) . . ?
C36 C30 C29 121.9(4) . . ?
C36 C30 C31 118.5(4) . . ?
C30 C31 C33 121.3(4) . . ?
C32 C31 C30 117.9(4) . . ?
C32 C31 C33 120.7(4) . . ?
C31 C32 H32 119.0 . . ?
C34 C32 C31 122.1(4) . . ?
C34 C32 H32 119.0 . . ?
C27 C33 P2 123.0(3) . . ?
C27 C33 C31 116.6(4) . . ?
C31 C33 P2 120.3(3) . . ?
C32 C34 H34 120.3 . . ?
C32 C34 C35 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C30 C36 H36 119.2 . . ?
C35 C36 C30 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O11 C38 C37 107.7(4) . . ?
O11 C38 H38A 110.2 . . ?
O11 C38 H38B 110.2 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O13 C40 C39 107.8(4) . . ?
O13 C40 H40A 110.2 . . ?
O13 C40 H40B 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C42 C41 P6 124.7(3) . . ?
C71 C41 P6 119.2(3) . . ?
C71 C41 C42 115.8(4) . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 C47 117.2(4) . . ?
C47 C42 C41 121.6(4) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.4(4) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C48 120.0(4) . . ?
C46 C47 C42 119.3(4) . . ?
C46 C47 C48 120.7(4) . . ?
C47 C48 P7 121.3(3) . . ?
C72 C48 P7 122.0(4) . . ?
C72 C48 C47 116.6(4) . . ?
O15 C49 H49A 110.2 . . ?
O15 C49 H49B 110.2 . . ?
O15 C49 C50 107.7(3) . . ?
H49A C49 H49B 108.5 . . ?
C50 C49 H49A 110.2 . . ?
C50 C49 H49B 110.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 H51A 109.4 . . ?
O22 C51 H51B 109.4 . . ?
O22 C51 C52 111.4(4) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O27 C54 C53 110.4(3) . . ?
O27 C54 H54A 109.6 . . ?
O27 C54 H54B 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
O31 C55 C56 129.0(4) . . ?
O31 C55 C64 109.0(4) . . ?
C56 C55 C64 122.0(4) . . ?
C55 C56 P5 121.2(3) . . ?
C55 C56 C57 117.5(4) . . ?
C57 C56 P5 121.3(3) . . ?
C58 C57 C56 121.2(4) . . ?
C62 C57 C56 120.3(4) . . ?
C62 C57 C58 118.5(4) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(4) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.7(4) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 C61 118.2(4) . . ?
C57 C62 C63 121.2(4) . . ?
C61 C62 C63 120.6(4) . . ?
C62 C63 P8 120.8(3) . . ?
C64 C63 P8 123.2(3) . . ?
C64 C63 C62 116.0(4) . . ?
O26 C64 C55 109.7(3) . . ?
O26 C64 C63 127.5(4) . . ?
C63 C64 C55 122.8(4) . . ?
O25 C65 H65A 110.0 . . ?
O25 C65 H65B 110.0 . . ?
O25 C65 C66 108.4(4) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O24 C67 H67A 110.4 . . ?
O24 C67 H67B 110.4 . . ?
O24 C67 C68 106.8(3) . . ?
H67A C67 H67B 108.6 . . ?
C68 C67 H67A 110.4 . . ?
C68 C67 H67B 110.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
O32 C70 C69 107.2(4) . . ?
O32 C70 H70A 110.3 . . ?
O32 C70 H70B 110.3 . . ?
C69 C70 H70A 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.5 . . ?
O28 C71 C41 126.9(4) . . ?
O28 C71 C72 110.2(4) . . ?
C41 C71 C72 122.9(4) . . ?
O29 C72 C48 127.9(4) . . ?
O29 C72 C71 109.2(3) . . ?
C48 C72 C71 122.9(4) . . ?
O7 B1 O8 112.5(3) . . ?
O7 B1 O9 111.8(3) . . ?
O7 B1 O10 104.7(3) . . ?
O8 B1 O10 111.9(3) . . ?
O9 B1 O8 104.5(3) . . ?
O9 B1 O10 111.6(3) . . ?
O26 B2 O31 103.4(4) . . ?
O28 B2 O26 112.9(3) . . ?
O28 B2 O29 105.5(4) . . ?
O28 B2 O31 113.1(4) . . ?
O29 B2 O26 111.1(3) . . ?
O29 B2 O31 111.0(3) . . ?
O5 Li1 O10 112.2(4) 1_455 . ?
O12 Li1 O5 111.8(4) . 1_455 ?
O12 Li1 O10 87.2(3) . . ?
O12 Li1 O14 116.5(4) . . ?
O14 Li1 O5 109.0(4) . 1_455 ?
O14 Li1 O10 118.7(4) . . ?
O19 Li2 P5 108.3(3) . . ?
O19 Li2 O20 112.9(4) . . ?
O19 Li2 O23 107.8(4) . 1_655 ?
O19 Li2 O31 115.1(4) . . ?
O20 Li2 P5 21.30(13) . . ?
O20 Li2 O23 112.2(4) . 1_655 ?
O20 Li2 O31 90.7(3) . . ?
O23 Li2 P5 131.3(3) 1_655 . ?
O23 Li2 O31 117.4(4) 1_655 . ?
O31 Li2 P5 73.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
