# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 1575190'
_audit_update_record             
;
2017-09-18 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 B2 Cl Cu O P2'
_chemical_formula_sum            'C38 H44 B2 Cl Cu O P2'
_chemical_formula_weight         699.28

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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'

_cell_length_a                   10.7014(4)
_cell_length_b                   17.5374(7)
_cell_length_c                   18.6212(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3494.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.64

_exptl_crystal_description       none
_exptl_crystal_colour            'Bruker APEX-II CCD'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.823
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-APEX'
_diffrn_detector                 'CCD area detector (Apex1)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            53710
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7157
_reflns_number_gt                6708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+3.5752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.476(12)
_chemical_absolute_configuration difmap
_refine_ls_number_reflns         7157
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_restrained_S_all      0.831
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.5116(3) 0.3399(2) 0.66953(18) 0.0136(7) Uani 1 1 d . . . . .
O1 O 0.8589(3) 0.49899(17) 0.80695(17) 0.0390(7) Uani 1 1 d . . . . .
B2 B 0.5211(3) 0.43150(19) 0.65757(19) 0.0134(7) Uani 1 1 d . . . . .
Cu3 Cu 0.69752(3) 0.37665(2) 0.64438(2) 0.01498(10) Uani 1 1 d . . . . .
Cl4 Cl 0.88232(7) 0.34205(5) 0.60812(5) 0.02192(18) Uani 1 1 d . . . . .
P5 P 0.51050(8) 0.49302(4) 0.74342(4) 0.01378(16) Uani 1 1 d . . . . .
P6 P 0.49260(8) 0.27606(4) 0.58573(5) 0.01685(18) Uani 1 1 d . . . . .
C7 C 0.7114(3) 0.25294(17) 0.75908(19) 0.0193(7) Uani 1 1 d . . . . .
H7 H 0.7289 0.2692 0.7126 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5872(3) 0.26170(17) 0.78574(17) 0.0156(7) Uani 1 1 d . . . . .
C9 C 0.4895(3) 0.29456(16) 0.74431(17) 0.0144(6) Uani 1 1 d . . . . .
C10 C 0.3665(3) 0.29098(16) 0.77383(17) 0.0161(7) Uani 1 1 d . . . . .
C11 C 0.2582(3) 0.31349(18) 0.73450(19) 0.0196(7) Uani 1 1 d . . . . .
H11 H 0.2686 0.3333 0.6886 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1403(3) 0.30722(18) 0.7612(2) 0.0231(8) Uani 1 1 d . . . . .
H12 H 0.0722 0.3206 0.7329 0.028 Uiso 1 1 calc R U . . .
C013 C 0.8825(4) 0.5665(2) 0.8485(2) 0.0354(9) Uani 1 1 d . . . . .
H01A H 0.8958 0.5532 0.8985 0.042 Uiso 1 1 calc R U . . .
H01B H 0.8116 0.6009 0.8457 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1215(3) 0.28028(19) 0.8321(2) 0.0251(8) Uani 1 1 d . . . . .
H13 H 0.0410 0.2768 0.8506 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3452(3) 0.26289(17) 0.84589(18) 0.0184(7) Uani 1 1 d . . . . .
C14 C 0.2201(3) 0.25965(18) 0.87290(18) 0.0229(8) Uani 1 1 d . . . . .
H14 H 0.2064 0.2429 0.9196 0.027 Uiso 1 1 calc R U . . .
C017 C 0.9578(4) 0.4914(2) 0.7569(2) 0.0359(10) Uani 1 1 d . . . . .
H017 H 0.9883 0.4464 0.7371 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5655(3) 0.23465(16) 0.85812(18) 0.0168(6) Uani 1 1 d . . . . .
C16 C 0.4455(3) 0.23793(18) 0.88662(18) 0.0196(7) Uani 1 1 d . . . . .
H16 H 0.4323 0.2231 0.9340 0.024 Uiso 1 1 calc R U . . .
C018 C 1.0030(5) 0.5705(2) 0.7424(2) 0.0388(10) Uani 1 1 d . . . . .
H01C H 0.9484 0.5974 0.7094 0.047 Uiso 1 1 calc R U . . .
H01D H 1.0877 0.5708 0.7238 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6663(3) 0.20318(18) 0.89833(19) 0.0225(8) Uani 1 1 d . . . . .
H18 H 0.6520 0.1866 0.9450 0.027 Uiso 1 1 calc R U . . .
C019 C 0.9962(6) 0.6037(3) 0.8184(3) 0.0637(17) Uani 1 1 d . . . . .
H01E H 1.0700 0.5907 0.8461 0.076 Uiso 1 1 calc R U . . .
H01F H 0.9872 0.6587 0.8173 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7822(3) 0.19691(19) 0.87021(19) 0.0251(8) Uani 1 1 d . . . . .
H19 H 0.8467 0.1764 0.8975 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8054(3) 0.22182(18) 0.7986(2) 0.0238(7) Uani 1 1 d . . . . .
H20 H 0.8849 0.2168 0.7789 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5951(4) 0.19394(19) 0.5858(2) 0.0296(9) Uani 1 1 d . . . . .
H21A H 0.5727 0.1606 0.5470 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5868 0.1672 0.6305 0.044 Uiso 1 1 calc R U . . .
H21C H 0.6800 0.2105 0.5799 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3389(3) 0.2344(2) 0.5759(2) 0.0307(9) Uani 1 1 d . . . . .
H22A H 0.3385 0.2005 0.5354 0.046 Uiso 1 1 calc R U . . .
H22B H 0.2785 0.2741 0.5685 0.046 Uiso 1 1 calc R U . . .
H22C H 0.3181 0.2064 0.6186 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5212(4) 0.32152(19) 0.50071(18) 0.0231(7) Uani 1 1 d . . . . .
H23A H 0.5154 0.2844 0.4629 0.035 Uiso 1 1 calc R U . . .
H23B H 0.6033 0.3436 0.5008 0.035 Uiso 1 1 calc R U . . .
H23C H 0.4602 0.3608 0.4930 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5623(3) 0.45119(19) 0.82641(18) 0.0195(7) Uani 1 1 d . . . . .
H24A H 0.5570 0.4884 0.8641 0.029 Uiso 1 1 calc R U . . .
H24B H 0.6474 0.4346 0.8214 0.029 Uiso 1 1 calc R U . . .
H24C H 0.5103 0.4083 0.8380 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5935(3) 0.58274(18) 0.7391(2) 0.0208(7) Uani 1 1 d . . . . .
H25A H 0.5676 0.6148 0.7782 0.031 Uiso 1 1 calc R U . . .
H25B H 0.5752 0.6076 0.6944 0.031 Uiso 1 1 calc R U . . .
H25C H 0.6817 0.5735 0.7425 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3504(3) 0.5215(2) 0.7594(2) 0.0258(8) Uani 1 1 d . . . . .
H26A H 0.3460 0.5509 0.8027 0.039 Uiso 1 1 calc R U . . .
H26B H 0.2990 0.4769 0.7641 0.039 Uiso 1 1 calc R U . . .
H26C H 0.3213 0.5516 0.7197 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5028(3) 0.48563(17) 0.58808(17) 0.0147(6) Uani 1 1 d . . . . .
C28 C 0.6029(3) 0.52635(17) 0.55587(17) 0.0152(6) Uani 1 1 d . . . . .
C30 C 0.4684(3) 0.57143(19) 0.45892(19) 0.0226(7) Uani 1 1 d . . . . .
H30 H 0.4581 0.5974 0.4158 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3658(3) 0.53646(18) 0.49039(18) 0.0187(7) Uani 1 1 d . . . . .
C32 C 0.3828(3) 0.49398(17) 0.55579(17) 0.0162(6) Uani 1 1 d . . . . .
C33 C 0.2735(3) 0.46078(18) 0.58682(19) 0.0198(7) Uani 1 1 d . . . . .
H33 H 0.2814 0.4328 0.6290 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1576(3) 0.46860(19) 0.5567(2) 0.0230(8) Uani 1 1 d . . . . .
H34 H 0.0886 0.4463 0.5787 0.028 Uiso 1 1 calc R U . . .
C35 C 0.1425(4) 0.5105(2) 0.4924(2) 0.0285(8) Uani 1 1 d . . . . .
H35 H 0.0636 0.5155 0.4719 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2432(4) 0.5434(2) 0.4605(2) 0.0256(8) Uani 1 1 d . . . . .
H36 H 0.2322 0.5710 0.4183 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5854(3) 0.56855(18) 0.49025(18) 0.0193(7) Uani 1 1 d . . . . .
C38 C 0.6900(4) 0.60738(18) 0.45869(18) 0.0231(7) Uani 1 1 d . . . . .
H38 H 0.6787 0.6341 0.4160 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8044(4) 0.60619(19) 0.48933(19) 0.0266(8) Uani 1 1 d . . . . .
H39 H 0.8709 0.6314 0.4676 0.032 Uiso 1 1 calc R U . . .
C40 C 0.8228(3) 0.56615(18) 0.5552(2) 0.0221(7) Uani 1 1 d . . . . .
H40 H 0.9011 0.5657 0.5768 0.027 Uiso 1 1 calc R U . . .
C41 C 0.7254(3) 0.52846(18) 0.58641(19) 0.0183(7) Uani 1 1 d . . . . .
H41 H 0.7393 0.5030 0.6295 0.022 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
B1 C9 1.621(5) . ?
B1 B2 1.624(5) . ?
B1 P6 1.932(4) . ?
B1 Cu3 2.143(4) . ?
O1 C017 1.416(5) . ?
O1 C013 1.437(5) . ?
B2 C27 1.617(5) . ?
B2 P5 1.932(4) . ?
B2 Cu3 2.133(3) . ?
Cu3 Cl4 2.1761(9) . ?
P5 C24 1.798(3) . ?
P5 C26 1.808(4) . ?
P5 C25 1.809(3) . ?
P6 C23 1.799(3) . ?
P6 C21 1.810(4) . ?
P6 C22 1.810(4) . ?
C7 C20 1.361(5) . ?
C7 C8 1.427(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.422(5) . ?
C8 C17 1.448(5) . ?
C9 C10 1.427(5) . ?
C10 C11 1.427(5) . ?
C10 C15 1.448(5) . ?
C11 C12 1.360(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(5) . ?
C12 H12 0.9300 . ?
C013 C019 1.491(7) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C13 C14 1.350(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C14 1.431(5) . ?
C14 H14 0.9300 . ?
C017 C018 1.494(6) . ?
C017 H017 0.9300 . ?
C17 C16 1.390(5) . ?
C17 C18 1.425(5) . ?
C16 H16 0.9300 . ?
C018 C019 1.533(6) . ?
C018 H01C 0.9700 . ?
C018 H01D 0.9700 . ?
C18 C19 1.351(5) . ?
C18 H18 0.9300 . ?
C019 H01E 0.9700 . ?
C019 H01F 0.9700 . ?
C19 C20 1.425(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.420(4) . ?
C27 C32 1.426(5) . ?
C28 C41 1.430(5) . ?
C28 C37 1.441(5) . ?
C30 C37 1.383(5) . ?
C30 C31 1.387(5) . ?
C30 H30 0.9300 . ?
C31 C36 1.430(5) . ?
C31 C32 1.439(5) . ?
C32 C33 1.429(5) . ?
C33 C34 1.367(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.415(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.436(5) . ?
C38 C39 1.351(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.427(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.364(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

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
C9 B1 B2 127.8(3) . . ?
C9 B1 P6 113.2(2) . . ?
B2 B1 P6 118.0(2) . . ?
C9 B1 Cu3 118.1(2) . . ?
B2 B1 Cu3 67.36(18) . . ?
P6 B1 Cu3 95.48(15) . . ?
C017 O1 C013 107.5(3) . . ?
C27 B2 B1 133.0(3) . . ?
C27 B2 P5 109.1(2) . . ?
B1 B2 P5 115.8(2) . . ?
C27 B2 Cu3 106.2(2) . . ?
B1 B2 Cu3 68.00(18) . . ?
P5 B2 Cu3 113.52(17) . . ?
B2 Cu3 B1 44.65(13) . . ?
B2 Cu3 Cl4 164.99(10) . . ?
B1 Cu3 Cl4 145.88(10) . . ?
C24 P5 C26 105.28(18) . . ?
C24 P5 C25 103.98(16) . . ?
C26 P5 C25 103.44(17) . . ?
C24 P5 B2 117.72(15) . . ?
C26 P5 B2 110.21(16) . . ?
C25 P5 B2 114.85(16) . . ?
C23 P6 C21 104.50(18) . . ?
C23 P6 C22 104.17(18) . . ?
C21 P6 C22 103.26(19) . . ?
C23 P6 B1 115.85(15) . . ?
C21 P6 B1 113.39(17) . . ?
C22 P6 B1 114.32(17) . . ?
C20 C7 C8 122.9(3) . . ?
C20 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 122.7(3) . . ?
C9 C8 C17 121.3(3) . . ?
C7 C8 C17 116.0(3) . . ?
C8 C9 C10 116.8(3) . . ?
C8 C9 B1 123.9(3) . . ?
C10 C9 B1 119.1(3) . . ?
C9 C10 C11 122.6(3) . . ?
C9 C10 C15 121.1(3) . . ?
C11 C10 C15 116.2(3) . . ?
C12 C11 C10 122.9(3) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
O1 C013 C019 107.5(3) . . ?
O1 C013 H01A 110.2 . . ?
C019 C013 H01A 110.2 . . ?
O1 C013 H01B 110.2 . . ?
C019 C013 H01B 110.2 . . ?
H01A C013 H01B 108.5 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 C10 119.5(3) . . ?
C14 C15 C10 119.1(3) . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
O1 C017 C018 105.9(3) . . ?
O1 C017 H017 127.1 . . ?
C018 C017 H017 127.1 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 C8 119.3(3) . . ?
C18 C17 C8 119.6(3) . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C017 C018 C019 99.8(4) . . ?
C017 C018 H01C 111.8 . . ?
C019 C018 H01C 111.8 . . ?
C017 C018 H01D 111.8 . . ?
C019 C018 H01D 111.8 . . ?
H01C C018 H01D 109.5 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C013 C019 C018 102.7(4) . . ?
C013 C019 H01E 111.2 . . ?
C018 C019 H01E 111.2 . . ?
C013 C019 H01F 111.2 . . ?
C018 C019 H01F 111.2 . . ?
H01E C019 H01F 109.1 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C7 C20 C19 120.0(3) . . ?
C7 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
P6 C21 H21A 109.5 . . ?
P6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P6 C22 H22A 109.5 . . ?
P6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P6 C23 H23A 109.5 . . ?
P6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P5 C24 H24A 109.5 . . ?
P5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P5 C25 H25A 109.5 . . ?
P5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P5 C26 H26A 109.5 . . ?
P5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 116.7(3) . . ?
C28 C27 B2 122.8(3) . . ?
C32 C27 B2 120.5(3) . . ?
C27 C28 C41 122.5(3) . . ?
C27 C28 C37 121.3(3) . . ?
C41 C28 C37 116.3(3) . . ?
C37 C30 C31 121.5(3) . . ?
C37 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C36 121.6(3) . . ?
C30 C31 C32 119.1(3) . . ?
C36 C31 C32 119.3(3) . . ?
C27 C32 C33 121.7(3) . . ?
C27 C32 C31 121.6(3) . . ?
C33 C32 C31 116.8(3) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C30 C37 C38 121.1(3) . . ?
C30 C37 C28 119.6(3) . . ?
C38 C37 C28 119.3(3) . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C28 122.9(3) . . ?
C40 C41 H41 118.5 . . ?
C28 C41 H41 118.5 . . ?

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
C9 B1 B2 C27 -159.2(3) . . . . ?
P6 B1 B2 C27 8.0(5) . . . . ?
Cu3 B1 B2 C27 92.0(4) . . . . ?
C9 B1 B2 P5 2.4(4) . . . . ?
P6 B1 B2 P5 169.57(17) . . . . ?
Cu3 B1 B2 P5 -106.4(2) . . . . ?
C9 B1 B2 Cu3 108.8(3) . . . . ?
P6 B1 B2 Cu3 -84.0(2) . . . . ?
C20 C7 C8 C9 179.7(3) . . . . ?
C20 C7 C8 C17 -0.6(5) . . . . ?
C7 C8 C9 C10 172.2(3) . . . . ?
C17 C8 C9 C10 -7.5(4) . . . . ?
C7 C8 C9 B1 -12.1(5) . . . . ?
C17 C8 C9 B1 168.2(3) . . . . ?
B2 B1 C9 C8 -97.7(4) . . . . ?
P6 B1 C9 C8 94.6(3) . . . . ?
Cu3 B1 C9 C8 -15.7(4) . . . . ?
B2 B1 C9 C10 78.0(4) . . . . ?
P6 B1 C9 C10 -89.8(3) . . . . ?
Cu3 B1 C9 C10 160.0(2) . . . . ?
C8 C9 C10 C11 -172.4(3) . . . . ?
B1 C9 C10 C11 11.6(4) . . . . ?
C8 C9 C10 C15 6.7(4) . . . . ?
B1 C9 C10 C15 -169.2(3) . . . . ?
C9 C10 C11 C12 177.2(3) . . . . ?
C15 C10 C11 C12 -2.0(5) . . . . ?
C10 C11 C12 C13 2.7(5) . . . . ?
C017 O1 C013 C019 4.0(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C9 C10 C15 C16 -1.0(4) . . . . ?
C11 C10 C15 C16 178.2(3) . . . . ?
C9 C10 C15 C14 -179.4(3) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C16 C15 C14 C13 -176.6(3) . . . . ?
C10 C15 C14 C13 1.7(5) . . . . ?
C013 O1 C017 C018 -28.4(4) . . . . ?
C9 C8 C17 C16 2.7(4) . . . . ?
C7 C8 C17 C16 -177.0(3) . . . . ?
C9 C8 C17 C18 -179.0(3) . . . . ?
C7 C8 C17 C18 1.3(4) . . . . ?
C14 C15 C16 C17 174.1(3) . . . . ?
C10 C15 C16 C17 -4.2(5) . . . . ?
C18 C17 C16 C15 -174.9(3) . . . . ?
C8 C17 C16 C15 3.4(5) . . . . ?
O1 C017 C018 C019 40.1(5) . . . . ?
C16 C17 C18 C19 177.3(3) . . . . ?
C8 C17 C18 C19 -0.9(5) . . . . ?
O1 C013 C019 C018 21.0(5) . . . . ?
C017 C018 C019 C013 -36.1(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C8 C7 C20 C19 -0.6(5) . . . . ?
C18 C19 C20 C7 1.0(5) . . . . ?
B1 B2 C27 C28 -112.2(4) . . . . ?
P5 B2 C27 C28 85.3(3) . . . . ?
Cu3 B2 C27 C28 -37.4(3) . . . . ?
B1 B2 C27 C32 67.3(5) . . . . ?
P5 B2 C27 C32 -95.1(3) . . . . ?
Cu3 B2 C27 C32 142.1(2) . . . . ?
C32 C27 C28 C41 174.3(3) . . . . ?
B2 C27 C28 C41 -6.1(5) . . . . ?
C32 C27 C28 C37 -5.2(4) . . . . ?
B2 C27 C28 C37 174.3(3) . . . . ?
C37 C30 C31 C36 176.0(3) . . . . ?
C37 C30 C31 C32 -2.2(5) . . . . ?
C28 C27 C32 C33 -174.9(3) . . . . ?
B2 C27 C32 C33 5.6(4) . . . . ?
C28 C27 C32 C31 5.0(4) . . . . ?
B2 C27 C32 C31 -174.6(3) . . . . ?
C30 C31 C32 C27 -1.4(5) . . . . ?
C36 C31 C32 C27 -179.7(3) . . . . ?
C30 C31 C32 C33 178.5(3) . . . . ?
C36 C31 C32 C33 0.2(4) . . . . ?
C27 C32 C33 C34 179.6(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C30 C31 C36 C35 -178.5(3) . . . . ?
C32 C31 C36 C35 -0.2(5) . . . . ?
C31 C30 C37 C38 -177.6(3) . . . . ?
C31 C30 C37 C28 2.0(5) . . . . ?
C27 C28 C37 C30 1.9(5) . . . . ?
C41 C28 C37 C30 -177.7(3) . . . . ?
C27 C28 C37 C38 -178.5(3) . . . . ?
C41 C28 C37 C38 1.9(4) . . . . ?
C30 C37 C38 C39 178.8(3) . . . . ?
C28 C37 C38 C39 -0.8(5) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C39 C40 C41 C28 0.4(5) . . . . ?
C27 C28 C41 C40 178.7(3) . . . . ?
C37 C28 C41 C40 -1.8(5) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1575191'
_audit_update_record             
;
2017-09-18 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H47 B2 F3 O3 P2 S'
_chemical_formula_sum            'C47 H47 B2 F3 O3 P2 S'
_chemical_formula_weight         832.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.0551(4)
_cell_length_b                   13.8648(6)
_cell_length_c                   28.6834(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.6580(10)
_cell_angle_gamma                90
_cell_volume                     4334.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.29


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            94559
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8535
_reflns_number_gt                6424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+17.6326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8535
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_restrained_S_all      0.658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S001 S 0.50864(5) 0.28575(4) 0.55444(2) 0.02094(13) Uani 1 1 d . . . . .
B1 B 0.6503(2) 0.20643(18) 0.86624(8) 0.0168(5) Uani 1 1 d . . . . .
P002 P 0.65561(5) 0.09077(4) 0.90583(2) 0.01689(13) Uani 1 1 d . . . . .
B2 B 0.7963(2) 0.24748(17) 0.85594(9) 0.0181(5) Uani 1 1 d . . . . .
P003 P 0.57635(5) 0.31637(4) 0.89303(2) 0.01698(13) Uani 1 1 d . . . . .
F004 F 0.45975(16) 0.11179(11) 0.52003(6) 0.0444(4) Uani 1 1 d . . . . .
O005 O 0.39682(15) 0.31790(13) 0.52572(6) 0.0301(4) Uani 1 1 d . . . . .
F006 F 0.38812(16) 0.14008(12) 0.58349(6) 0.0498(5) Uani 1 1 d . . . . .
F007 F 0.58037(17) 0.11485(13) 0.58725(7) 0.0551(5) Uani 1 1 d . . . . .
O008 O 0.61408(15) 0.28880(13) 0.53147(7) 0.0359(4) Uani 1 1 d . . . . .
O009 O 0.5273(2) 0.32086(14) 0.60212(6) 0.0457(5) Uani 1 1 d . . . . .
C00A C 0.65507(19) 0.23985(15) 0.78095(7) 0.0173(4) Uani 1 1 d . . . . .
C00B C 0.58136(19) 0.19695(15) 0.81069(7) 0.0176(4) Uani 1 1 d . . . . .
C00C C 0.92826(19) 0.25663(16) 0.88660(7) 0.0175(4) Uani 1 1 d . . . . .
C00D C 0.97494(19) 0.34321(16) 0.90854(7) 0.0179(4) Uani 1 1 d . . . . .
C00E C 0.4673(2) 0.15790(16) 0.78952(7) 0.0184(4) Uani 1 1 d . . . . .
C00F C 1.11822(19) 0.17430(16) 0.92516(8) 0.0199(5) Uani 1 1 d . . . . .
C00G C 0.4313(2) 0.16172(16) 0.73859(7) 0.0196(5) Uani 1 1 d . . . . .
C00H C 1.00448(19) 0.17375(16) 0.89229(8) 0.0188(5) Uani 1 1 d . . . . .
C00I C 0.6165(2) 0.24987(16) 0.73084(7) 0.0201(5) Uani 1 1 d . . . . .
C00J C 0.7736(2) 0.27271(16) 0.80293(8) 0.0189(4) Uani 1 1 d . . . . .
C00K C 0.6975(2) 0.29791(17) 0.70511(8) 0.0240(5) Uani 1 1 d . . . . .
H00K H 0.6728 0.3082 0.6721 0.029 Uiso 1 1 calc R U . . .
C00L C 1.1566(2) 0.25875(17) 0.94927(8) 0.0209(5) Uani 1 1 d . . . . .
H00L H 1.2298 0.2584 0.9720 0.025 Uiso 1 1 calc R U . . .
C00M C 0.8499(2) 0.31640(16) 0.77560(8) 0.0219(5) Uani 1 1 d . . . . .
H00M H 0.9293 0.3375 0.7899 0.026 Uiso 1 1 calc R U . . .
C00N C 0.9133(2) 0.43377(16) 0.89923(8) 0.0209(5) Uani 1 1 d . . . . .
H00N H 0.8387 0.4359 0.8774 0.025 Uiso 1 1 calc R U . . .
C00O C 0.3843(2) 0.11339(16) 0.81582(8) 0.0226(5) Uani 1 1 d . . . . .
H00O H 0.4043 0.1118 0.8493 0.027 Uiso 1 1 calc R U . . .
C00P C 0.5048(2) 0.20933(17) 0.71060(8) 0.0221(5) Uani 1 1 d . . . . .
H00P H 0.4782 0.2140 0.6774 0.026 Uiso 1 1 calc R U . . .
C00Q C 1.0696(2) 0.51561(18) 0.95356(8) 0.0264(5) Uani 1 1 d . . . . .
H00Q H 1.0997 0.5736 0.9690 0.032 Uiso 1 1 calc R U . . .
C00R C 1.08982(19) 0.34383(17) 0.94080(7) 0.0193(5) Uani 1 1 d . . . . .
C00S C 0.5565(2) 0.41371(16) 0.85067(8) 0.0234(5) Uani 1 1 d . . . . .
H00A H 0.6344 0.4264 0.8398 0.035 Uiso 1 1 calc R U . . .
H00B H 0.5300 0.4719 0.8656 0.035 Uiso 1 1 calc R U . . .
H00C H 0.4942 0.3957 0.8236 0.035 Uiso 1 1 calc R U . . .
C00T C 0.5301(2) 0.06220(17) 0.93683(8) 0.0227(5) Uani 1 1 d . . . . .
H00D H 0.4549 0.0523 0.9138 0.034 Uiso 1 1 calc R U . . .
H00E H 0.5180 0.1156 0.9579 0.034 Uiso 1 1 calc R U . . .
H00F H 0.5496 0.0033 0.9554 0.034 Uiso 1 1 calc R U . . .
C00U C 1.1330(2) 0.43256(17) 0.96304(8) 0.0247(5) Uani 1 1 d . . . . .
H00U H 1.2078 0.4331 0.9849 0.030 Uiso 1 1 calc R U . . .
C00V C 0.9714(2) 0.08704(17) 0.86635(8) 0.0232(5) Uani 1 1 d . . . . .
H00V H 0.8987 0.0860 0.8434 0.028 Uiso 1 1 calc R U . . .
C00W C 0.3191(2) 0.11672(17) 0.71771(8) 0.0250(5) Uani 1 1 d . . . . .
H00W H 0.2963 0.1172 0.6843 0.030 Uiso 1 1 calc R U . . .
C00X C 0.6673(2) -0.01379(16) 0.86963(8) 0.0244(5) Uani 1 1 d . . . . .
H00G H 0.5987 -0.0143 0.8431 0.037 Uiso 1 1 calc R U . . .
H00H H 0.6645 -0.0722 0.8886 0.037 Uiso 1 1 calc R U . . .
H00I H 0.7450 -0.0117 0.8575 0.037 Uiso 1 1 calc R U . . .
C00Y C 1.1885(2) 0.08734(17) 0.93201(9) 0.0253(5) Uani 1 1 d . . . . .
H00Y H 1.2627 0.0866 0.9542 0.030 Uiso 1 1 calc R U . . .
C00Z C 0.4240(2) 0.29879(18) 0.90655(9) 0.0258(5) Uani 1 1 d . . . . .
H00J H 0.3910 0.3608 0.9150 0.039 Uiso 1 1 calc R U . . .
H00R H 0.4278 0.2539 0.9332 0.039 Uiso 1 1 calc R U . . .
H00S H 0.3706 0.2721 0.8788 0.039 Uiso 1 1 calc R U . . .
C010 C 0.7837(2) 0.08928(18) 0.95407(8) 0.0254(5) Uani 1 1 d . . . . .
H01A H 0.8601 0.0996 0.9417 0.038 Uiso 1 1 calc R U . . .
H01B H 0.7870 0.0267 0.9702 0.038 Uiso 1 1 calc R U . . .
H01C H 0.7735 0.1407 0.9765 0.038 Uiso 1 1 calc R U . . .
C011 C 0.2765(2) 0.07288(18) 0.79427(9) 0.0281(5) Uani 1 1 d . . . . .
H011 H 0.2229 0.0442 0.8129 0.034 Uiso 1 1 calc R U . . .
C012 C 0.9583(2) 0.51664(17) 0.92071(8) 0.0251(5) Uani 1 1 d . . . . .
H012 H 0.9151 0.5755 0.9137 0.030 Uiso 1 1 calc R U . . .
C013 C 1.1276(2) 0.28746(18) 0.57750(9) 0.0293(5) Uani 1 1 d . . . . .
H013 H 1.1939 0.3034 0.5617 0.035 Uiso 1 1 calc R U . . .
C014 C 0.6638(2) 0.36149(17) 0.94744(8) 0.0224(5) Uani 1 1 d . . . . .
H01D H 0.7484 0.3737 0.9430 0.034 Uiso 1 1 calc R U . . .
H01E H 0.6635 0.3136 0.9725 0.034 Uiso 1 1 calc R U . . .
H01F H 0.6269 0.4216 0.9563 0.034 Uiso 1 1 calc R U . . .
C015 C 0.1760(2) 0.37206(19) 0.81858(9) 0.0288(5) Uani 1 1 d . . . . .
H015 H 0.1425 0.3282 0.8384 0.035 Uiso 1 1 calc R U . . .
C016 C 0.8106(2) 0.32984(17) 0.72668(8) 0.0252(5) Uani 1 1 d . . . . .
H016 H 0.8630 0.3614 0.7084 0.030 Uiso 1 1 calc R U . . .
C017 C 1.1491(2) 0.26925(18) 0.62553(9) 0.0306(6) Uani 1 1 d . . . . .
H017 H 1.2300 0.2737 0.6429 0.037 Uiso 1 1 calc R U . . .
C018 C 1.0414(2) 0.00578(18) 0.87375(9) 0.0285(5) Uani 1 1 d . . . . .
H018 H 1.0166 -0.0512 0.8563 0.034 Uiso 1 1 calc R U . . .
C019 C 0.2440(2) 0.07334(17) 0.74418(9) 0.0282(5) Uani 1 1 d . . . . .
H019 H 0.1702 0.0434 0.7294 0.034 Uiso 1 1 calc R U . . .
C01A C 1.0527(3) 0.24454(18) 0.64850(9) 0.0328(6) Uani 1 1 d . . . . .
H01G H 1.0675 0.2312 0.6815 0.039 Uiso 1 1 calc R U . . .
C01B C 1.1516(2) 0.00604(18) 0.90760(9) 0.0294(6) Uani 1 1 d . . . . .
H01H H 1.1994 -0.0511 0.9130 0.035 Uiso 1 1 calc R U . . .
C01C C 1.0095(2) 0.28242(18) 0.55251(9) 0.0298(5) Uani 1 1 d . . . . .
H01I H 0.9947 0.2954 0.5195 0.036 Uiso 1 1 calc R U . . .
C01D C 0.9130(2) 0.25874(18) 0.57511(9) 0.0299(6) Uani 1 1 d . . . . .
H01J H 0.8320 0.2557 0.5578 0.036 Uiso 1 1 calc R U . . .
C01E C 0.2205(2) 0.33861(18) 0.77933(9) 0.0283(5) Uani 1 1 d . . . . .
H01K H 0.2174 0.2717 0.7721 0.034 Uiso 1 1 calc R U . . .
C01F C 0.4841(2) 0.15690(19) 0.56175(9) 0.0311(6) Uani 1 1 d . . . . .
C01G C 0.2696(2) 0.40253(18) 0.75053(8) 0.0303(6) Uani 1 1 d . . . . .
H01L H 0.3005 0.3793 0.7237 0.036 Uiso 1 1 calc R U . . .
C01H C 0.2739(3) 0.49940(19) 0.76058(9) 0.0345(6) Uani 1 1 d . . . . .
H01M H 0.3077 0.5432 0.7408 0.041 Uiso 1 1 calc R U . . .
C01I C 0.9346(2) 0.23941(18) 0.62309(10) 0.0323(6) Uani 1 1 d . . . . .
H01N H 0.8683 0.2225 0.6387 0.039 Uiso 1 1 calc R U . . .
C01K C 0.1802(3) 0.4690(2) 0.82879(10) 0.0412(7) Uani 1 1 d . . . . .
H01O H 0.1498 0.4922 0.8558 0.049 Uiso 1 1 calc R U . . .
C01M C 0.2286(3) 0.5327(2) 0.79975(11) 0.0469(8) Uani 1 1 d . . . . .
H01P H 0.2308 0.5997 0.8067 0.056 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
S001 O008 1.4326(17) . ?
S001 O009 1.4335(18) . ?
S001 O005 1.4367(17) . ?
S001 C01F 1.824(3) . ?
B1 C00B 1.652(3) . ?
B1 B2 1.783(3) . ?
B1 P003 1.948(2) . ?
B1 P002 1.960(2) . ?
P002 C00X 1.800(2) . ?
P002 C010 1.806(2) . ?
P002 C00T 1.813(2) . ?
B2 C00J 1.539(3) . ?
B2 C00C 1.577(3) . ?
P003 C014 1.804(2) . ?
P003 C00S 1.805(2) . ?
P003 C00Z 1.807(2) . ?
F004 C01F 1.337(3) . ?
F006 C01F 1.339(3) . ?
F007 C01F 1.321(3) . ?
C00A C00B 1.407(3) . ?
C00A C00J 1.430(3) . ?
C00A C00I 1.436(3) . ?
C00B C00E 1.412(3) . ?
C00C C00D 1.412(3) . ?
C00C C00H 1.418(3) . ?
C00D C00N 1.432(3) . ?
C00D C00R 1.440(3) . ?
C00E C00O 1.423(3) . ?
C00E C00G 1.449(3) . ?
C00F C00L 1.390(3) . ?
C00F C00Y 1.430(3) . ?
C00F C00H 1.440(3) . ?
C00G C00P 1.400(3) . ?
C00G C00W 1.427(3) . ?
C00H C00V 1.429(3) . ?
C00I C00P 1.392(3) . ?
C00I C00K 1.418(3) . ?
C00J C00M 1.384(3) . ?
C00K C016 1.372(3) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.391(3) . ?
C00L H00L 0.9500 . ?
C00M C016 1.410(3) . ?
C00M H00M 0.9500 . ?
C00N C012 1.358(3) . ?
C00N H00N 0.9500 . ?
C00O C011 1.367(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C00U 1.352(3) . ?
C00Q C012 1.419(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00U 1.430(3) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00U H00U 0.9500 . ?
C00V C018 1.363(3) . ?
C00V H00V 0.9500 . ?
C00W C019 1.356(3) . ?
C00W H00W 0.9500 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00Y C01B 1.353(4) . ?
C00Y H00Y 0.9500 . ?
C00Z H00J 0.9800 . ?
C00Z H00R 0.9800 . ?
C00Z H00S 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C019 1.421(3) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 C017 1.381(4) . ?
C013 C01C 1.382(4) . ?
C013 H013 0.9500 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 C01K 1.375(4) . ?
C015 C01E 1.382(3) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 C01A 1.386(4) . ?
C017 H017 0.9500 . ?
C018 C01B 1.425(4) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A C01I 1.386(4) . ?
C01A H01G 0.9500 . ?
C01B H01H 0.9500 . ?
C01C C01D 1.377(4) . ?
C01C H01I 0.9500 . ?
C01D C01I 1.383(4) . ?
C01D H01J 0.9500 . ?
C01E C01G 1.383(3) . ?
C01E H01K 0.9500 . ?
C01G C01H 1.373(4) . ?
C01G H01L 0.9500 . ?
C01H C01M 1.384(4) . ?
C01H H01M 0.9500 . ?
C01I H01N 0.9500 . ?
C01K C01M 1.382(4) . ?
C01K H01O 0.9500 . ?
C01M H01P 0.9500 . ?

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
O008 S001 O009 115.51(13) . . ?
O008 S001 O005 114.54(11) . . ?
O009 S001 O005 114.45(12) . . ?
O008 S001 C01F 103.29(11) . . ?
O009 S001 C01F 102.90(12) . . ?
O005 S001 C01F 103.87(12) . . ?
C00B B1 B2 98.60(16) . . ?
C00B B1 P003 106.65(14) . . ?
B2 B1 P003 105.50(14) . . ?
C00B B1 P002 117.24(15) . . ?
B2 B1 P002 114.66(15) . . ?
P003 B1 P002 112.68(12) . . ?
C00X P002 C010 108.04(12) . . ?
C00X P002 C00T 103.99(11) . . ?
C010 P002 C00T 100.83(11) . . ?
C00X P002 B1 108.83(11) . . ?
C010 P002 B1 113.36(11) . . ?
C00T P002 B1 120.79(11) . . ?
C00J B2 C00C 121.00(19) . . ?
C00J B2 B1 103.53(18) . . ?
C00C B2 B1 135.39(19) . . ?
C014 P003 C00S 108.07(11) . . ?
C014 P003 C00Z 104.16(11) . . ?
C00S P003 C00Z 103.46(11) . . ?
C014 P003 B1 114.41(11) . . ?
C00S P003 B1 109.36(10) . . ?
C00Z P003 B1 116.55(11) . . ?
C00B C00A C00J 116.64(19) . . ?
C00B C00A C00I 122.9(2) . . ?
C00J C00A C00I 120.46(19) . . ?
C00A C00B C00E 117.88(19) . . ?
C00A C00B B1 109.32(18) . . ?
C00E C00B B1 132.78(19) . . ?
C00D C00C C00H 118.2(2) . . ?
C00D C00C B2 123.48(19) . . ?
C00H C00C B2 118.36(19) . . ?
C00C C00D C00N 122.4(2) . . ?
C00C C00D C00R 120.5(2) . . ?
C00N C00D C00R 117.1(2) . . ?
C00B C00E C00O 123.2(2) . . ?
C00B C00E C00G 119.6(2) . . ?
C00O C00E C00G 117.2(2) . . ?
C00L C00F C00Y 121.9(2) . . ?
C00L C00F C00H 119.4(2) . . ?
C00Y C00F C00H 118.7(2) . . ?
C00P C00G C00W 120.9(2) . . ?
C00P C00G C00E 120.5(2) . . ?
C00W C00G C00E 118.7(2) . . ?
C00C C00H C00V 121.8(2) . . ?
C00C C00H C00F 120.5(2) . . ?
C00V C00H C00F 117.7(2) . . ?
C00P C00I C00K 124.5(2) . . ?
C00P C00I C00A 118.2(2) . . ?
C00K C00I C00A 117.3(2) . . ?
C00M C00J C00A 119.4(2) . . ?
C00M C00J B2 130.2(2) . . ?
C00A C00J B2 110.42(19) . . ?
C016 C00K C00I 121.6(2) . . ?
C016 C00K H00K 119.2 . . ?
C00I C00K H00K 119.2 . . ?
C00F C00L C00R 121.2(2) . . ?
C00F C00L H00L 119.4 . . ?
C00R C00L H00L 119.4 . . ?
C00J C00M C016 120.4(2) . . ?
C00J C00M H00M 119.8 . . ?
C016 C00M H00M 119.8 . . ?
C012 C00N C00D 122.1(2) . . ?
C012 C00N H00N 119.0 . . ?
C00D C00N H00N 119.0 . . ?
C011 C00O C00E 121.9(2) . . ?
C011 C00O H00O 119.0 . . ?
C00E C00O H00O 119.0 . . ?
C00I C00P C00G 120.8(2) . . ?
C00I C00P H00P 119.6 . . ?
C00G C00P H00P 119.6 . . ?
C00U C00Q C012 120.3(2) . . ?
C00U C00Q H00Q 119.8 . . ?
C012 C00Q H00Q 119.8 . . ?
C00L C00R C00U 121.6(2) . . ?
C00L C00R C00D 119.5(2) . . ?
C00U C00R C00D 118.9(2) . . ?
P003 C00S H00A 109.5 . . ?
P003 C00S H00B 109.5 . . ?
H00A C00S H00B 109.5 . . ?
P003 C00S H00C 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
P002 C00T H00D 109.5 . . ?
P002 C00T H00E 109.5 . . ?
H00D C00T H00E 109.5 . . ?
P002 C00T H00F 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00Q C00U C00R 121.3(2) . . ?
C00Q C00U H00U 119.3 . . ?
C00R C00U H00U 119.3 . . ?
C018 C00V C00H 121.7(2) . . ?
C018 C00V H00V 119.2 . . ?
C00H C00V H00V 119.2 . . ?
C019 C00W C00G 122.0(2) . . ?
C019 C00W H00W 119.0 . . ?
C00G C00W H00W 119.0 . . ?
P002 C00X H00G 109.5 . . ?
P002 C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
P002 C00X H00I 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
C01B C00Y C00F 121.4(2) . . ?
C01B C00Y H00Y 119.3 . . ?
C00F C00Y H00Y 119.3 . . ?
P003 C00Z H00J 109.5 . . ?
P003 C00Z H00R 109.5 . . ?
H00J C00Z H00R 109.5 . . ?
P003 C00Z H00S 109.5 . . ?
H00J C00Z H00S 109.5 . . ?
H00R C00Z H00S 109.5 . . ?
P002 C010 H01A 109.5 . . ?
P002 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
P002 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00O C011 C019 120.6(2) . . ?
C00O C011 H011 119.7 . . ?
C019 C011 H011 119.7 . . ?
C00N C012 C00Q 120.2(2) . . ?
C00N C012 H012 119.9 . . ?
C00Q C012 H012 119.9 . . ?
C017 C013 C01C 119.8(2) . . ?
C017 C013 H013 120.1 . . ?
C01C C013 H013 120.1 . . ?
P003 C014 H01D 109.5 . . ?
P003 C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
P003 C014 H01F 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C01K C015 C01E 119.8(2) . . ?
C01K C015 H015 120.1 . . ?
C01E C015 H015 120.1 . . ?
C00K C016 C00M 120.8(2) . . ?
C00K C016 H016 119.6 . . ?
C00M C016 H016 119.6 . . ?
C013 C017 C01A 120.1(2) . . ?
C013 C017 H017 119.9 . . ?
C01A C017 H017 119.9 . . ?
C00V C018 C01B 120.2(2) . . ?
C00V C018 H018 119.9 . . ?
C01B C018 H018 119.9 . . ?
C00W C019 C011 119.6(2) . . ?
C00W C019 H019 120.2 . . ?
C011 C019 H019 120.2 . . ?
C01I C01A C017 119.6(2) . . ?
C01I C01A H01G 120.2 . . ?
C017 C01A H01G 120.2 . . ?
C00Y C01B C018 120.2(2) . . ?
C00Y C01B H01H 119.9 . . ?
C018 C01B H01H 119.9 . . ?
C01D C01C C013 120.5(2) . . ?
C01D C01C H01I 119.8 . . ?
C013 C01C H01I 119.8 . . ?
C01C C01D C01I 119.8(2) . . ?
C01C C01D H01J 120.1 . . ?
C01I C01D H01J 120.1 . . ?
C015 C01E C01G 120.0(2) . . ?
C015 C01E H01K 120.0 . . ?
C01G C01E H01K 120.0 . . ?
F007 C01F F004 108.2(2) . . ?
F007 C01F F006 107.0(2) . . ?
F004 C01F F006 106.2(2) . . ?
F007 C01F S001 111.99(19) . . ?
F004 C01F S001 111.52(17) . . ?
F006 C01F S001 111.64(18) . . ?
C01H C01G C01E 120.3(2) . . ?
C01H C01G H01L 119.8 . . ?
C01E C01G H01L 119.8 . . ?
C01G C01H C01M 119.5(2) . . ?
C01G C01H H01M 120.3 . . ?
C01M C01H H01M 120.3 . . ?
C01D C01I C01A 120.2(2) . . ?
C01D C01I H01N 119.9 . . ?
C01A C01I H01N 119.9 . . ?
C015 C01K C01M 119.9(2) . . ?
C015 C01K H01O 120.0 . . ?
C01M C01K H01O 120.0 . . ?
C01K C01M C01H 120.4(3) . . ?
C01K C01M H01P 119.8 . . ?
C01H C01M H01P 119.8 . . ?

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
C00B B1 B2 C00J 11.5(2) . . . . ?
P003 B1 B2 C00J -98.57(17) . . . . ?
P002 B1 B2 C00J 136.85(16) . . . . ?
C00B B1 B2 C00C -165.3(2) . . . . ?
P003 B1 B2 C00C 84.7(3) . . . . ?
P002 B1 B2 C00C -39.9(3) . . . . ?
C00J C00A C00B C00E -175.76(19) . . . . ?
C00I C00A C00B C00E 3.3(3) . . . . ?
C00J C00A C00B B1 5.7(3) . . . . ?
C00I C00A C00B B1 -175.19(19) . . . . ?
B2 B1 C00B C00A -10.4(2) . . . . ?
P003 B1 C00B C00A 98.76(18) . . . . ?
P002 B1 C00B C00A -133.90(17) . . . . ?
B2 B1 C00B C00E 171.4(2) . . . . ?
P003 B1 C00B C00E -79.5(3) . . . . ?
P002 B1 C00B C00E 47.9(3) . . . . ?
C00J B2 C00C C00D 86.0(3) . . . . ?
B1 B2 C00C C00D -97.7(3) . . . . ?
C00J B2 C00C C00H -93.7(2) . . . . ?
B1 B2 C00C C00H 82.7(3) . . . . ?
C00H C00C C00D C00N 170.36(19) . . . . ?
B2 C00C C00D C00N -9.3(3) . . . . ?
C00H C00C C00D C00R -8.1(3) . . . . ?
B2 C00C C00D C00R 172.23(19) . . . . ?
C00A C00B C00E C00O -179.5(2) . . . . ?
B1 C00B C00E C00O -1.4(4) . . . . ?
C00A C00B C00E C00G 1.0(3) . . . . ?
B1 C00B C00E C00G 179.1(2) . . . . ?
C00B C00E C00G C00P -4.2(3) . . . . ?
C00O C00E C00G C00P 176.3(2) . . . . ?
C00B C00E C00G C00W 176.3(2) . . . . ?
C00O C00E C00G C00W -3.2(3) . . . . ?
C00D C00C C00H C00V -171.51(19) . . . . ?
B2 C00C C00H C00V 8.2(3) . . . . ?
C00D C00C C00H C00F 9.2(3) . . . . ?
B2 C00C C00H C00F -171.16(19) . . . . ?
C00L C00F C00H C00C -3.9(3) . . . . ?
C00Y C00F C00H C00C 176.09(19) . . . . ?
C00L C00F C00H C00V 176.75(19) . . . . ?
C00Y C00F C00H C00V -3.3(3) . . . . ?
C00B C00A C00I C00P -4.5(3) . . . . ?
C00J C00A C00I C00P 174.5(2) . . . . ?
C00B C00A C00I C00K 177.6(2) . . . . ?
C00J C00A C00I C00K -3.4(3) . . . . ?
C00B C00A C00J C00M -179.4(2) . . . . ?
C00I C00A C00J C00M 1.5(3) . . . . ?
C00B C00A C00J B2 3.1(3) . . . . ?
C00I C00A C00J B2 -176.03(19) . . . . ?
C00C B2 C00J C00M -9.3(4) . . . . ?
B1 B2 C00J C00M 173.3(2) . . . . ?
C00C B2 C00J C00A 167.85(19) . . . . ?
B1 B2 C00J C00A -9.5(2) . . . . ?
C00P C00I C00K C016 -174.9(2) . . . . ?
C00A C00I C00K C016 2.9(3) . . . . ?
C00Y C00F C00L C00R 177.3(2) . . . . ?
C00H C00F C00L C00R -2.7(3) . . . . ?
C00A C00J C00M C016 1.0(3) . . . . ?
B2 C00J C00M C016 178.0(2) . . . . ?
C00C C00D C00N C012 179.5(2) . . . . ?
C00R C00D C00N C012 -1.9(3) . . . . ?
C00B C00E C00O C011 -177.5(2) . . . . ?
C00G C00E C00O C011 2.0(3) . . . . ?
C00K C00I C00P C00G 179.0(2) . . . . ?
C00A C00I C00P C00G 1.2(3) . . . . ?
C00W C00G C00P C00I -177.4(2) . . . . ?
C00E C00G C00P C00I 3.0(3) . . . . ?
C00F C00L C00R C00U -175.6(2) . . . . ?
C00F C00L C00R C00D 3.8(3) . . . . ?
C00C C00D C00R C00L 1.8(3) . . . . ?
C00N C00D C00R C00L -176.77(19) . . . . ?
C00C C00D C00R C00U -178.82(19) . . . . ?
C00N C00D C00R C00U 2.6(3) . . . . ?
C012 C00Q C00U C00R -0.6(3) . . . . ?
C00L C00R C00U C00Q 177.9(2) . . . . ?
C00D C00R C00U C00Q -1.5(3) . . . . ?
C00C C00H C00V C018 -176.3(2) . . . . ?
C00F C00H C00V C018 3.0(3) . . . . ?
C00P C00G C00W C019 -177.5(2) . . . . ?
C00E C00G C00W C019 2.0(3) . . . . ?
C00L C00F C00Y C01B -178.6(2) . . . . ?
C00H C00F C00Y C01B 1.5(3) . . . . ?
C00E C00O C011 C019 0.5(4) . . . . ?
C00D C00N C012 C00Q 0.0(3) . . . . ?
C00U C00Q C012 C00N 1.3(3) . . . . ?
C00I C00K C016 C00M -0.5(4) . . . . ?
C00J C00M C016 C00K -1.6(4) . . . . ?
C01C C013 C017 C01A 1.0(4) . . . . ?
C00H C00V C018 C01B -0.9(3) . . . . ?
C00G C00W C019 C011 0.5(4) . . . . ?
C00O C011 C019 C00W -1.8(4) . . . . ?
C013 C017 C01A C01I -0.8(4) . . . . ?
C00F C00Y C01B C018 0.8(4) . . . . ?
C00V C018 C01B C00Y -1.1(4) . . . . ?
C017 C013 C01C C01D -0.4(4) . . . . ?
C013 C01C C01D C01I -0.3(4) . . . . ?
C01K C015 C01E C01G 0.2(4) . . . . ?
O008 S001 C01F F007 59.4(2) . . . . ?
O009 S001 C01F F007 -61.2(2) . . . . ?
O005 S001 C01F F007 179.21(17) . . . . ?
O008 S001 C01F F004 -62.0(2) . . . . ?
O009 S001 C01F F004 177.43(18) . . . . ?
O005 S001 C01F F004 57.8(2) . . . . ?
O008 S001 C01F F006 179.36(18) . . . . ?
O009 S001 C01F F006 58.8(2) . . . . ?
O005 S001 C01F F006 -60.8(2) . . . . ?
C015 C01E C01G C01H -0.3(4) . . . . ?
C01E C01G C01H C01M -0.1(4) . . . . ?
C01C C01D C01I C01A 0.5(4) . . . . ?
C017 C01A C01I C01D 0.0(4) . . . . ?
C01E C015 C01K C01M 0.2(4) . . . . ?
C015 C01K C01M C01H -0.5(5) . . . . ?
C01G C01H C01M C01K 0.5(5) . . . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.049

