# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_yxq_jyx_7_0428_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2172218'
loop_
_audit_author_name
_audit_author_address
'Jiang Yixuan'
;Sichuan University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H20 O8 P), C2 H6 O, 5(H2 O)'
_chemical_formula_sum            'C70 H56 O22 P2'
_chemical_formula_weight         1311.08
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6884(7)
_cell_length_b                   17.0653(10)
_cell_length_c                   28.5141(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6660.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      23.892
_cell_measurement_theta_min      2.383
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.9276.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61453
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9276
_reflns_number_total             15249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_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     862
_refine_ls_number_reflns         15249
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.3957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1480
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O024-H02O
 0.85 with sigma of 0.01
 O024-H02N
 0.85 with sigma of 0.01
3. Rigid bond restraints
 O00G, C01W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O00G \\sim C01W: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5.a Riding coordinates:
 O00Q(H00A,H00C), O024(H02N,H02O)
5.b Free rotating group:
 O01J(H01C,H01D), O02L(H02P,H02Q), O1(H1A,H1B)
5.c Secondary CH2 refined with riding coordinates:
 C02K(H02B,H02F)
5.d Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00V(H00V), C00Z(H00Z), C016(H016), C018(H018), C01A(H01A),
 C01B(H01B), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01K(H01K),
 C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Z(H01Z), C022(H022), C023(H023),
 C025(H025), C026(H026), C028(H028), C029(H029), C02A(H02A), C02C(H02C),
 C02D(H02D), C02E(H02E), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J)
5.e Idealised Me refined as rotating group:
 C02N(H02K,H02L,H02M)
5.f Idealised tetrahedral OH refined as rotating group:
 O00B(H00B), O00D(H00D), O00E(H00E), O00G(H00G), O01U(H01U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.46840(9) 0.59402(7) 0.35514(4) 0.0375(3) Uani 1 1 d . . . . .
P002 P 0.11351(8) 0.42309(8) 0.35696(4) 0.0404(3) Uani 1 1 d . . . . .
O003 O 0.4908(2) 0.66421(18) 0.39080(9) 0.0366(7) Uani 1 1 d . . . . .
O004 O 0.0843(2) 0.34847(18) 0.38775(9) 0.0363(7) Uani 1 1 d . . . . .
O005 O 0.4078(2) 0.53410(18) 0.38718(9) 0.0375(7) Uani 1 1 d . . . . .
O006 O 0.1736(2) 0.4749(2) 0.39351(11) 0.0442(8) Uani 1 1 d . . . . .
O007 O 0.5668(2) 0.5634(2) 0.34324(10) 0.0457(8) Uani 1 1 d . . . . .
O008 O 0.4010(2) 0.6173(2) 0.31706(10) 0.0485(8) Uani 1 1 d . . . . .
O009 O 0.1859(2) 0.4030(2) 0.32010(11) 0.0546(9) Uani 1 1 d . . . . .
O00A O 0.0196(2) 0.4598(2) 0.34269(11) 0.0519(9) Uani 1 1 d . . . . .
O00B O 0.5838(3) 0.2032(3) 0.26132(14) 0.0770(13) Uani 1 1 d . . . . .
H00B H 0.5792 0.1773 0.2372 0.115 Uiso 1 1 calc R U . . .
O00C O 0.4239(3) 0.2087(3) 0.25421(14) 0.0764(13) Uani 1 1 d . . . . .
O00D O -0.0037(3) 0.0560(3) 0.23161(13) 0.0784(13) Uani 1 1 d . . . . .
H00D H -0.0124 0.0290 0.2082 0.118 Uiso 1 1 calc R U . . .
O00E O 0.8551(3) 0.5194(3) 0.39002(16) 0.0851(14) Uani 1 1 d . . . . .
H00E H 0.8036 0.5236 0.3756 0.128 Uiso 1 1 calc R U . . .
C00F C 0.4996(3) 0.5472(3) 0.50820(13) 0.0368(10) Uani 1 1 d . . . . .
O00G O 0.3794(3) 0.9806(3) 0.23037(16) 0.0938(15) Uani 1 1 d . U . . .
H00G H 0.3924 0.9953 0.2037 0.141 Uiso 1 1 calc R U . . .
C00H C 0.4504(3) 0.5130(3) 0.43029(14) 0.0350(10) Uani 1 1 d . . . . .
C00I C 0.4988(4) 0.2798(3) 0.31582(16) 0.0452(12) Uani 1 1 d . . . . .
C00J C 0.1298(3) 0.4900(3) 0.43688(16) 0.0395(11) Uani 1 1 d . . . . .
C00K C 0.3229(3) 0.6678(3) 0.49130(14) 0.0385(11) Uani 1 1 d . . . . .
C00L C 0.1315(3) 0.4300(3) 0.46895(14) 0.0378(10) Uani 1 1 d . . . . .
C00M C 0.4935(3) 0.4380(3) 0.43319(14) 0.0386(10) Uani 1 1 d . . . . .
C00N C 0.1550(3) 0.3154(3) 0.41687(13) 0.0323(10) Uani 1 1 d . . . . .
C00O C 0.4489(3) 0.5661(3) 0.46566(13) 0.0361(10) Uani 1 1 d . . . . .
C00P C 0.2971(3) 0.2489(3) 0.47364(15) 0.0416(11) Uani 1 1 d . . . . .
O00Q O 0.7287(3) 0.6212(3) 0.36815(15) 0.0840(14) Uani 1 1 d . . . . .
H00A H 0.7522 0.6623 0.3557 0.126 Uiso 1 1 d R U . . .
H00C H 0.6948 0.5982 0.3443 0.126 Uiso 1 1 d R U . . .
C00R C 0.1954(3) 0.2423(3) 0.40350(14) 0.0349(10) Uani 1 1 d . . . . .
C00S C 0.1653(3) 0.1995(3) 0.36023(14) 0.0365(10) Uani 1 1 d . . . . .
C00T C 0.4949(3) 0.3818(3) 0.39236(15) 0.0394(10) Uani 1 1 d . . . . .
C00U C 0.2644(3) 0.2108(3) 0.43271(15) 0.0420(11) Uani 1 1 d . . . . .
H00U H 0.2909 0.1622 0.4252 0.050 Uiso 1 1 calc R U . . .
C00V C 0.3068(3) 0.7882(3) 0.44498(15) 0.0422(11) Uani 1 1 d . . . . .
H00V H 0.2785 0.8373 0.4410 0.051 Uiso 1 1 calc R U . . .
C00W C 0.4185(3) 0.6896(3) 0.42173(13) 0.0342(10) Uani 1 1 d . . . . .
C00X C 0.2568(3) 0.3231(3) 0.48583(15) 0.0384(11) Uani 1 1 d . . . . .
C00Y C 0.3740(3) 0.7628(3) 0.41283(14) 0.0367(10) Uani 1 1 d . . . . .
C00Z C 0.2881(4) 0.6221(3) 0.52885(15) 0.0474(12) Uani 1 1 d . . . . .
H00Z H 0.3130 0.5719 0.5334 0.057 Uiso 1 1 calc R U . . .
C010 C 0.3976(3) 0.6427(3) 0.45945(13) 0.0342(10) Uani 1 1 d . . . . .
C011 C 0.1801(3) 0.3549(3) 0.45716(13) 0.0339(10) Uani 1 1 d . . . . .
C012 C 0.3957(4) 0.8103(3) 0.37042(14) 0.0411(11) Uani 1 1 d . . . . .
C013 C 0.0803(3) 0.4404(3) 0.51266(15) 0.0445(12) Uani 1 1 d . . . . .
C014 C 0.2792(3) 0.7423(3) 0.48398(16) 0.0423(11) Uani 1 1 d . . . . .
O015 O 0.1511(3) 0.0395(4) 0.21247(17) 0.111(2) Uani 1 1 d . . . . .
C016 C 0.5133(3) 0.6008(3) 0.54544(14) 0.0461(12) Uani 1 1 d . . . . .
H016 H 0.4888 0.6514 0.5426 0.055 Uiso 1 1 calc R U . . .
O017 O 0.5383(4) 0.9690(3) 0.23797(17) 0.1078(19) Uani 1 1 d . . . . .
C018 C 0.0430(4) 0.1524(3) 0.30641(16) 0.0495(12) Uani 1 1 d . . . . .
H018 H -0.0220 0.1498 0.2972 0.059 Uiso 1 1 calc R U . . .
C019 C 0.4976(4) 0.2271(3) 0.27405(17) 0.0508(13) Uani 1 1 d . . . . .
C01A C 0.5366(4) 0.4185(3) 0.47501(15) 0.0473(12) Uani 1 1 d . . . . .
H01A H 0.5634 0.3688 0.4785 0.057 Uiso 1 1 calc R U . . .
C01B C 0.0687(3) 0.1956(3) 0.34552(15) 0.0436(12) Uani 1 1 d . . . . .
H01B H 0.0208 0.2223 0.3622 0.052 Uiso 1 1 calc R U . . .
C01C C 0.5416(3) 0.4714(3) 0.51288(15) 0.0440(11) Uani 1 1 d . . . . .
C01D C 0.0901(4) 0.0652(4) 0.23853(19) 0.0632(16) Uani 1 1 d . . . . .
C01E C 0.4901(4) 0.8190(3) 0.35193(16) 0.0479(12) Uani 1 1 d . . . . .
H01E H 0.5417 0.7921 0.3657 0.057 Uiso 1 1 calc R U . . .
C01F C 0.4099(3) 0.3643(3) 0.36807(15) 0.0447(12) Uani 1 1 d . . . . .
H01F H 0.3512 0.3867 0.3775 0.054 Uiso 1 1 calc R U . . .
C01G C 0.4113(4) 0.3143(3) 0.33012(16) 0.0472(12) Uani 1 1 d . . . . .
H01G H 0.3538 0.3034 0.3140 0.057 Uiso 1 1 calc R U . . .
C01H C 0.5807(4) 0.3470(3) 0.37839(18) 0.0558(14) Uani 1 1 d . . . . .
H01H H 0.6380 0.3575 0.3947 0.067 Uiso 1 1 calc R U . . .
O01J O 0.7259(5) 0.7278(4) 0.3094(2) 0.120(2) Uani 1 1 d G . . . .
H01C H 0.7595 0.7688 0.3042 0.180 Uiso 1 1 d G U . . .
H01D H 0.7286 0.7023 0.2838 0.180 Uiso 1 1 d G U . . .
C01K C 0.2357(4) 0.1601(3) 0.33412(16) 0.0469(12) Uani 1 1 d . . . . .
H01K H 0.3008 0.1631 0.3433 0.056 Uiso 1 1 calc R U . . .
C01L C 0.4338(4) 0.9063(3) 0.29293(17) 0.0560(14) Uani 1 1 d . . . . .
C01M C 0.5614(4) 0.5802(4) 0.58546(17) 0.0582(14) Uani 1 1 d . . . . .
H01M H 0.5693 0.6166 0.6094 0.070 Uiso 1 1 calc R U . . .
C01N C 0.0692(4) 0.3815(4) 0.54643(16) 0.0547(14) Uani 1 1 d . . . . .
H01N H 0.0971 0.3325 0.5413 0.066 Uiso 1 1 calc R U . . .
C01O C 0.1149(4) 0.1126(3) 0.28063(16) 0.0498(12) Uani 1 1 d . . . . .
C01P C 0.2962(3) 0.3621(3) 0.52498(15) 0.0486(13) Uani 1 1 d . . . . .
H01P H 0.2733 0.4118 0.5326 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.2179(4) 0.6500(4) 0.55886(18) 0.0618(16) Uani 1 1 d . . . . .
H01Q H 0.1958 0.6187 0.5833 0.074 Uiso 1 1 calc R U . . .
C01R C 0.5079(4) 0.8665(3) 0.31396(17) 0.0551(13) Uani 1 1 d . . . . .
H01R H 0.5713 0.8714 0.3025 0.066 Uiso 1 1 calc R U . . .
C01S C 0.3686(4) 0.2155(4) 0.50260(17) 0.0573(14) Uani 1 1 d . . . . .
H01S H 0.3932 0.1661 0.4956 0.069 Uiso 1 1 calc R U . . .
C01T C 0.0416(4) 0.5748(3) 0.4866(2) 0.0623(15) Uani 1 1 d . . . . .
H01T H 0.0134 0.6232 0.4930 0.075 Uiso 1 1 calc R U . . .
O01U O 0.1570(5) 0.7736(3) 0.2609(2) 0.1097(18) Uani 1 1 d . . . . .
H01U H 0.1476 0.8001 0.2373 0.165 Uiso 1 1 calc R U . . .
C01V C 0.3200(4) 0.8510(3) 0.34845(16) 0.0510(12) Uani 1 1 d . . . . .
H01V H 0.2565 0.8468 0.3598 0.061 Uiso 1 1 calc R U . . .
C01W C 0.4588(5) 0.9564(4) 0.2509(2) 0.0654(16) Uani 1 1 d . U . . .
C01X C 0.3392(4) 0.8983(3) 0.30941(17) 0.0567(14) Uani 1 1 d . . . . .
H01X H 0.2883 0.9243 0.2945 0.068 Uiso 1 1 calc R U . . .
C01Y C 0.0873(4) 0.5639(3) 0.44454(19) 0.0516(13) Uani 1 1 d . . . . .
C01Z C 0.5830(4) 0.2968(3) 0.34039(18) 0.0592(15) Uani 1 1 d . . . . .
H01Z H 0.6419 0.2743 0.3313 0.071 Uiso 1 1 calc R U . . .
C020 C 0.0357(4) 0.5148(3) 0.52054(18) 0.0555(14) Uani 1 1 d . . . . .
C021 C 0.0897(4) 0.6256(3) 0.4070(2) 0.0574(14) Uani 1 1 d . . . . .
C022 C 0.2080(4) 0.7707(4) 0.51599(17) 0.0591(15) Uani 1 1 d . . . . .
H022 H 0.1810 0.8201 0.5116 0.071 Uiso 1 1 calc R U . . .
C023 C 0.2115(4) 0.1167(3) 0.29504(17) 0.0548(14) Uani 1 1 d . . . . .
H023 H 0.2598 0.0904 0.2784 0.066 Uiso 1 1 calc R U . . .
O024 O 0.1687(5) 0.8721(3) 0.19182(17) 0.134(2) Uani 1 1 d D . . . .
H02N H 0.1231 0.9124 0.1968 0.200 Uiso 1 1 d DR U . . .
H02O H 0.1360 0.8683 0.1638 0.200 Uiso 1 1 d DR U . . .
C025 C 0.3661(4) 0.3294(4) 0.55161(17) 0.0611(16) Uani 1 1 d . . . . .
H025 H 0.3903 0.3566 0.5774 0.073 Uiso 1 1 calc R U . . .
C026 C 0.5891(4) 0.4510(3) 0.55481(17) 0.0595(15) Uani 1 1 d . . . . .
H026 H 0.6143 0.4008 0.5585 0.071 Uiso 1 1 calc R U . . .
C027 C 0.0905(5) 0.7302(4) 0.3315(2) 0.0730(18) Uani 1 1 d . . . . .
C028 C 0.4029(4) 0.2550(4) 0.54116(18) 0.0674(17) Uani 1 1 d . . . . .
H028 H 0.4503 0.2324 0.5602 0.081 Uiso 1 1 calc R U . . .
C029 C 0.5987(5) 0.5048(4) 0.59057(18) 0.0679(17) Uani 1 1 d . . . . .
H029 H 0.6302 0.4906 0.6182 0.082 Uiso 1 1 calc R U . . .
C02A C 0.0064(5) 0.6717(3) 0.3982(2) 0.0719(17) Uani 1 1 d . . . . .
H02A H -0.0491 0.6671 0.4168 0.086 Uiso 1 1 calc R U . . .
C02B C 0.0883(6) 0.7869(4) 0.2909(3) 0.0760(19) Uani 1 1 d . . . . .
C02C C 0.1714(4) 0.6366(3) 0.3796(2) 0.0629(15) Uani 1 1 d . . . . .
H02C H 0.2283 0.6093 0.3867 0.075 Uiso 1 1 calc R U . . .
C02D C 0.1710(5) 0.6879(4) 0.3414(2) 0.0731(18) Uani 1 1 d . . . . .
H02D H 0.2263 0.6928 0.3227 0.088 Uiso 1 1 calc R U . . .
C02E C 0.1790(4) 0.7261(4) 0.5530(2) 0.0706(18) Uani 1 1 d . . . . .
H02E H 0.1337 0.7456 0.5743 0.085 Uiso 1 1 calc R U . . .
O02F O 0.0306(5) 0.8373(4) 0.2875(2) 0.143(3) Uani 1 1 d . . . . .
C02G C 0.0174(4) 0.3949(4) 0.58724(18) 0.0732(18) Uani 1 1 d . . . . .
H02G H 0.0106 0.3555 0.6095 0.088 Uiso 1 1 calc R U . . .
C02H C -0.0247(5) 0.4685(5) 0.5947(2) 0.089(2) Uani 1 1 d . . . . .
H02H H -0.0589 0.4779 0.6223 0.106 Uiso 1 1 calc R U . . .
C02I C 0.0089(5) 0.7248(4) 0.3606(2) 0.0723(17) Uani 1 1 d . . . . .
H02I H -0.0447 0.7569 0.3550 0.087 Uiso 1 1 calc R U . . .
C02J C -0.0168(5) 0.5259(4) 0.5628(2) 0.0758(19) Uani 1 1 d . . . . .
H02J H -0.0463 0.5740 0.5685 0.091 Uiso 1 1 calc R U . . .
C02K C 0.8427(5) 0.4653(4) 0.4279(2) 0.0808(19) Uani 1 1 d . . . . .
H02B H 0.9058 0.4513 0.4409 0.097 Uiso 1 1 calc R U . . .
H02F H 0.8115 0.4178 0.4166 0.097 Uiso 1 1 calc R U . . .
O02L O 0.8343(5) 0.8388(6) 0.2696(2) 0.156(3) Uani 1 1 d G . . . .
H02P H 0.8898 0.8317 0.2822 0.234 Uiso 1 1 d G U . . .
H02Q H 0.8473 0.8511 0.2414 0.234 Uiso 1 1 d G U . . .
C02N C 0.7825(6) 0.5019(6) 0.4637(3) 0.121(4) Uani 1 1 d . . . . .
H02K H 0.7227 0.5201 0.4499 0.182 Uiso 1 1 calc R U . . .
H02L H 0.8170 0.5454 0.4772 0.182 Uiso 1 1 calc R U . . .
H02M H 0.7680 0.4643 0.4878 0.182 Uiso 1 1 calc R U . . .
O1 O 0.2706(4) 0.5195(4) 0.28125(17) 0.1093(19) Uani 1 1 d G . . . .
H1A H 0.2480 0.4794 0.2952 0.164 Uiso 1 1 d G U . . .
H1B H 0.2651 0.5087 0.2523 0.164 Uiso 1 1 d G 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
P001 O003 1.601(3) . ?
P001 O005 1.603(3) . ?
P001 O007 1.484(3) . ?
P001 O008 1.479(3) . ?
P002 O004 1.597(3) . ?
P002 O006 1.594(3) . ?
P002 O009 1.485(3) . ?
P002 O00A 1.487(3) . ?
O003 C00W 1.395(5) . ?
O004 C00N 1.394(5) . ?
O005 C00H 1.408(5) . ?
O006 C00J 1.398(5) . ?
O00B H00B 0.8200 . ?
O00B C019 1.300(6) . ?
O00C C019 1.198(6) . ?
O00D H00D 0.8200 . ?
O00D C01D 1.308(6) . ?
O00E H00E 0.8200 . ?
O00E C02K 1.432(7) . ?
C00F C00O 1.435(5) . ?
C00F C016 1.413(6) . ?
C00F C01C 1.422(7) . ?
O00G H00G 0.8200 . ?
O00G C01W 1.303(7) . ?
C00H C00M 1.412(6) . ?
C00H C00O 1.356(6) . ?
C00I C019 1.493(7) . ?
C00I C01G 1.395(7) . ?
C00I C01Z 1.380(7) . ?
C00J C00L 1.372(6) . ?
C00J C01Y 1.406(7) . ?
C00K C00Z 1.409(6) . ?
C00K C010 1.433(6) . ?
C00K C014 1.420(7) . ?
C00L C011 1.483(6) . ?
C00L C013 1.441(6) . ?
C00M C00T 1.509(6) . ?
C00M C01A 1.372(6) . ?
C00N C00R 1.417(6) . ?
C00N C011 1.376(6) . ?
C00O C010 1.493(6) . ?
C00P C00U 1.408(6) . ?
C00P C00X 1.425(7) . ?
C00P C01S 1.401(6) . ?
O00Q H00A 0.8502 . ?
O00Q H00C 0.9120 . ?
C00R C00S 1.492(6) . ?
C00R C00U 1.369(6) . ?
C00S C01B 1.389(6) . ?
C00S C01K 1.391(6) . ?
C00T C01F 1.386(6) . ?
C00T C01H 1.375(6) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.369(6) . ?
C00V C014 1.412(7) . ?
C00W C00Y 1.412(6) . ?
C00W C010 1.371(6) . ?
C00X C011 1.437(6) . ?
C00X C01P 1.407(6) . ?
C00Y C012 1.486(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C01Q 1.372(7) . ?
C012 C01E 1.404(7) . ?
C012 C01V 1.396(7) . ?
C013 C01N 1.400(7) . ?
C013 C020 1.427(7) . ?
C014 C022 1.420(6) . ?
O015 C01D 1.201(6) . ?
C016 H016 0.9300 . ?
C016 C01M 1.363(6) . ?
O017 C01W 1.169(7) . ?
C018 H018 0.9300 . ?
C018 C01B 1.382(6) . ?
C018 C01O 1.403(7) . ?
C01A H01A 0.9300 . ?
C01A C01C 1.409(7) . ?
C01B H01B 0.9300 . ?
C01C C026 1.404(6) . ?
C01D C01O 1.486(7) . ?
C01E H01E 0.9300 . ?
C01E C01R 1.373(7) . ?
C01F H01F 0.9300 . ?
C01F C01G 1.379(6) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01Z 1.382(7) . ?
O01J H01C 0.8499 . ?
O01J H01D 0.8499 . ?
C01K H01K 0.9300 . ?
C01K C023 1.377(7) . ?
C01L C01R 1.360(7) . ?
C01L C01W 1.510(8) . ?
C01L C01X 1.384(8) . ?
C01M H01M 0.9300 . ?
C01M C029 1.392(8) . ?
C01N H01N 0.9300 . ?
C01N C02G 1.382(7) . ?
C01O C023 1.387(7) . ?
C01P H01P 0.9300 . ?
C01P C025 1.343(7) . ?
C01Q H01Q 0.9300 . ?
C01Q C02E 1.413(8) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C028 1.372(7) . ?
C01T H01T 0.9300 . ?
C01T C01Y 1.364(7) . ?
C01T C020 1.411(8) . ?
O01U H01U 0.8200 . ?
O01U C02B 1.293(8) . ?
C01V H01V 0.9300 . ?
C01V C01X 1.399(7) . ?
C01X H01X 0.9300 . ?
C01Y C021 1.501(8) . ?
C01Z H01Z 0.9300 . ?
C020 C02J 1.415(8) . ?
C021 C02A 1.409(8) . ?
C021 C02C 1.378(8) . ?
C022 H022 0.9300 . ?
C022 C02E 1.359(8) . ?
C023 H023 0.9300 . ?
O024 H02N 0.9394 . ?
O024 H02O 0.9179 . ?
C025 H025 0.9300 . ?
C025 C028 1.399(8) . ?
C026 H026 0.9300 . ?
C026 C029 1.377(8) . ?
C027 C02B 1.510(9) . ?
C027 C02D 1.347(8) . ?
C027 C02I 1.392(9) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02A H02A 0.9300 . ?
C02A C02I 1.404(8) . ?
C02B O02F 1.172(8) . ?
C02C H02C 0.9300 . ?
C02C C02D 1.397(8) . ?
C02D H02D 0.9300 . ?
C02E H02E 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02H 1.398(10) . ?
C02H H02H 0.9300 . ?
C02H C02J 1.341(10) . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C02K H02B 0.9700 . ?
C02K H02F 0.9700 . ?
C02K C02N 1.454(9) . ?
O02L H02P 0.8500 . ?
O02L H02Q 0.8502 . ?
C02N H02K 0.9600 . ?
C02N H02L 0.9600 . ?
C02N H02M 0.9600 . ?
O1 H1A 0.8509 . ?
O1 H1B 0.8499 . ?

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
O003 P001 O005 102.39(15) . . ?
O007 P001 O003 103.56(17) . . ?
O007 P001 O005 112.07(18) . . ?
O008 P001 O003 112.64(18) . . ?
O008 P001 O005 105.46(17) . . ?
O008 P001 O007 119.55(18) . . ?
O006 P002 O004 102.20(16) . . ?
O009 P002 O004 111.8(2) . . ?
O009 P002 O006 104.28(19) . . ?
O009 P002 O00A 118.71(19) . . ?
O00A P002 O004 105.69(18) . . ?
O00A P002 O006 113.0(2) . . ?
C00W O003 P001 119.9(3) . . ?
C00N O004 P002 118.5(3) . . ?
C00H O005 P001 116.5(3) . . ?
C00J O006 P002 117.4(3) . . ?
C019 O00B H00B 109.5 . . ?
C01D O00D H00D 109.5 . . ?
C02K O00E H00E 109.5 . . ?
C016 C00F C00O 123.6(4) . . ?
C016 C00F C01C 117.7(4) . . ?
C01C C00F C00O 118.7(4) . . ?
C01W O00G H00G 109.5 . . ?
O005 C00H C00M 117.1(4) . . ?
C00O C00H O005 118.2(4) . . ?
C00O C00H C00M 124.7(4) . . ?
C01G C00I C019 118.5(4) . . ?
C01Z C00I C019 122.8(5) . . ?
C01Z C00I C01G 118.7(4) . . ?
O006 C00J C01Y 118.7(4) . . ?
C00L C00J O006 116.4(4) . . ?
C00L C00J C01Y 124.9(4) . . ?
C00Z C00K C010 123.9(4) . . ?
C00Z C00K C014 117.7(4) . . ?
C014 C00K C010 118.4(4) . . ?
C00J C00L C011 120.0(4) . . ?
C00J C00L C013 118.5(4) . . ?
C013 C00L C011 121.4(4) . . ?
C00H C00M C00T 122.5(4) . . ?
C01A C00M C00H 116.8(4) . . ?
C01A C00M C00T 120.7(4) . . ?
O004 C00N C00R 117.8(4) . . ?
C011 C00N O004 118.2(4) . . ?
C011 C00N C00R 123.9(4) . . ?
C00F C00O C010 121.7(4) . . ?
C00H C00O C00F 118.1(4) . . ?
C00H C00O C010 120.3(4) . . ?
C00U C00P C00X 119.3(4) . . ?
C01S C00P C00U 121.6(5) . . ?
C01S C00P C00X 119.2(4) . . ?
H00A O00Q H00C 103.6 . . ?
C00N C00R C00S 123.1(4) . . ?
C00U C00R C00N 116.8(4) . . ?
C00U C00R C00S 120.1(4) . . ?
C01B C00S C00R 122.4(4) . . ?
C01B C00S C01K 118.3(4) . . ?
C01K C00S C00R 119.2(4) . . ?
C01F C00T C00M 120.8(4) . . ?
C01H C00T C00M 120.6(4) . . ?
C01H C00T C01F 118.6(4) . . ?
C00P C00U H00U 118.6 . . ?
C00R C00U C00P 122.9(4) . . ?
C00R C00U H00U 118.6 . . ?
C00Y C00V H00V 118.9 . . ?
C00Y C00V C014 122.1(4) . . ?
C014 C00V H00V 118.9 . . ?
O003 C00W C00Y 117.9(4) . . ?
C010 C00W O003 117.5(4) . . ?
C010 C00W C00Y 124.6(4) . . ?
C00P C00X C011 118.7(4) . . ?
C01P C00X C00P 117.8(4) . . ?
C01P C00X C011 123.5(4) . . ?
C00V C00Y C00W 116.7(4) . . ?
C00V C00Y C012 120.4(4) . . ?
C00W C00Y C012 122.9(4) . . ?
C00K C00Z H00Z 119.4 . . ?
C01Q C00Z C00K 121.2(5) . . ?
C01Q C00Z H00Z 119.4 . . ?
C00K C010 C00O 121.4(4) . . ?
C00W C010 C00K 118.1(4) . . ?
C00W C010 C00O 120.4(4) . . ?
C00N C011 C00L 120.0(4) . . ?
C00N C011 C00X 118.2(4) . . ?
C00X C011 C00L 121.7(4) . . ?
C01E C012 C00Y 123.2(4) . . ?
C01V C012 C00Y 119.3(4) . . ?
C01V C012 C01E 117.5(4) . . ?
C01N C013 C00L 124.0(5) . . ?
C01N C013 C020 119.0(4) . . ?
C020 C013 C00L 117.0(5) . . ?
C00K C014 C022 120.0(4) . . ?
C00V C014 C00K 119.9(4) . . ?
C00V C014 C022 120.1(5) . . ?
C00F C016 H016 119.1 . . ?
C01M C016 C00F 121.7(5) . . ?
C01M C016 H016 119.1 . . ?
C01B C018 H018 119.9 . . ?
C01B C018 C01O 120.2(4) . . ?
C01O C018 H018 119.9 . . ?
O00B C019 C00I 113.7(5) . . ?
O00C C019 O00B 123.4(5) . . ?
O00C C019 C00I 123.0(5) . . ?
C00M C01A H01A 119.0 . . ?
C00M C01A C01C 122.1(4) . . ?
C01C C01A H01A 119.0 . . ?
C00S C01B H01B 119.6 . . ?
C018 C01B C00S 120.8(4) . . ?
C018 C01B H01B 119.6 . . ?
C01A C01C C00F 119.4(4) . . ?
C026 C01C C00F 119.5(4) . . ?
C026 C01C C01A 121.1(5) . . ?
O00D C01D C01O 114.2(5) . . ?
O015 C01D O00D 123.1(5) . . ?
O015 C01D C01O 122.7(5) . . ?
C012 C01E H01E 119.3 . . ?
C01R C01E C012 121.5(5) . . ?
C01R C01E H01E 119.3 . . ?
C00T C01F H01F 119.5 . . ?
C01G C01F C00T 120.9(4) . . ?
C01G C01F H01F 119.5 . . ?
C00I C01G H01G 119.9 . . ?
C01F C01G C00I 120.2(4) . . ?
C01F C01G H01G 119.9 . . ?
C00T C01H H01H 119.5 . . ?
C00T C01H C01Z 120.9(5) . . ?
C01Z C01H H01H 119.5 . . ?
H01C O01J H01D 104.5 . . ?
C00S C01K H01K 119.1 . . ?
C023 C01K C00S 121.8(4) . . ?
C023 C01K H01K 119.1 . . ?
C01R C01L C01W 117.6(5) . . ?
C01R C01L C01X 119.9(5) . . ?
C01X C01L C01W 122.5(5) . . ?
C016 C01M H01M 119.9 . . ?
C016 C01M C029 120.2(5) . . ?
C029 C01M H01M 119.9 . . ?
C013 C01N H01N 119.5 . . ?
C02G C01N C013 121.0(6) . . ?
C02G C01N H01N 119.5 . . ?
C018 C01O C01D 121.8(5) . . ?
C023 C01O C018 119.2(4) . . ?
C023 C01O C01D 119.0(5) . . ?
C00X C01P H01P 119.2 . . ?
C025 C01P C00X 121.6(5) . . ?
C025 C01P H01P 119.2 . . ?
C00Z C01Q H01Q 119.7 . . ?
C00Z C01Q C02E 120.6(5) . . ?
C02E C01Q H01Q 119.7 . . ?
C01E C01R H01R 119.7 . . ?
C01L C01R C01E 120.6(5) . . ?
C01L C01R H01R 119.7 . . ?
C00P C01S H01S 119.6 . . ?
C028 C01S C00P 120.8(5) . . ?
C028 C01S H01S 119.6 . . ?
C01Y C01T H01T 119.0 . . ?
C01Y C01T C020 122.0(5) . . ?
C020 C01T H01T 119.0 . . ?
C02B O01U H01U 109.5 . . ?
C012 C01V H01V 119.9 . . ?
C012 C01V C01X 120.2(5) . . ?
C01X C01V H01V 119.9 . . ?
O00G C01W C01L 110.4(5) . . ?
O017 C01W O00G 125.1(6) . . ?
O017 C01W C01L 124.4(6) . . ?
C01L C01X C01V 120.2(5) . . ?
C01L C01X H01X 119.9 . . ?
C01V C01X H01X 119.9 . . ?
C00J C01Y C021 120.6(5) . . ?
C01T C01Y C00J 116.6(5) . . ?
C01T C01Y C021 122.7(5) . . ?
C00I C01Z C01H 120.6(5) . . ?
C00I C01Z H01Z 119.7 . . ?
C01H C01Z H01Z 119.7 . . ?
C01T C020 C013 120.8(5) . . ?
C01T C020 C02J 121.1(5) . . ?
C02J C020 C013 118.0(6) . . ?
C02A C021 C01Y 120.1(6) . . ?
C02C C021 C01Y 121.3(5) . . ?
C02C C021 C02A 118.6(5) . . ?
C014 C022 H022 119.7 . . ?
C02E C022 C014 120.6(5) . . ?
C02E C022 H022 119.7 . . ?
C01K C023 C01O 119.7(5) . . ?
C01K C023 H023 120.1 . . ?
C01O C023 H023 120.1 . . ?
H02N O024 H02O 81.9 . . ?
C01P C025 H025 119.5 . . ?
C01P C025 C028 120.9(5) . . ?
C028 C025 H025 119.5 . . ?
C01C C026 H026 119.7 . . ?
C029 C026 C01C 120.7(5) . . ?
C029 C026 H026 119.7 . . ?
C02D C027 C02B 121.3(7) . . ?
C02D C027 C02I 119.8(6) . . ?
C02I C027 C02B 118.8(6) . . ?
C01S C028 C025 119.5(5) . . ?
C01S C028 H028 120.2 . . ?
C025 C028 H028 120.2 . . ?
C01M C029 H029 119.9 . . ?
C026 C029 C01M 120.2(5) . . ?
C026 C029 H029 119.9 . . ?
C021 C02A H02A 120.7 . . ?
C02I C02A C021 118.6(6) . . ?
C02I C02A H02A 120.7 . . ?
O01U C02B C027 112.5(6) . . ?
O02F C02B O01U 124.3(7) . . ?
O02F C02B C027 123.2(8) . . ?
C021 C02C H02C 119.2 . . ?
C021 C02C C02D 121.7(6) . . ?
C02D C02C H02C 119.2 . . ?
C027 C02D C02C 120.1(7) . . ?
C027 C02D H02D 119.9 . . ?
C02C C02D H02D 119.9 . . ?
C01Q C02E H02E 120.1 . . ?
C022 C02E C01Q 119.7(5) . . ?
C022 C02E H02E 120.1 . . ?
C01N C02G H02G 120.4 . . ?
C01N C02G C02H 119.3(6) . . ?
C02H C02G H02G 120.4 . . ?
C02G C02H H02H 119.4 . . ?
C02J C02H C02G 121.3(6) . . ?
C02J C02H H02H 119.4 . . ?
C027 C02I C02A 121.0(6) . . ?
C027 C02I H02I 119.5 . . ?
C02A C02I H02I 119.5 . . ?
C020 C02J H02J 119.3 . . ?
C02H C02J C020 121.4(6) . . ?
C02H C02J H02J 119.3 . . ?
O00E C02K H02B 110.0 . . ?
O00E C02K H02F 110.0 . . ?
O00E C02K C02N 108.7(6) . . ?
H02B C02K H02F 108.3 . . ?
C02N C02K H02B 110.0 . . ?
C02N C02K H02F 110.0 . . ?
H02P O02L H02Q 104.5 . . ?
C02K C02N H02K 109.5 . . ?
C02K C02N H02L 109.5 . . ?
C02K C02N H02M 109.5 . . ?
H02K C02N H02L 109.5 . . ?
H02K C02N H02M 109.5 . . ?
H02L C02N H02M 109.5 . . ?
H1A O1 H1B 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 O003 C00W C00Y -107.6(4) . . . . ?
P001 O003 C00W C010 74.3(4) . . . . ?
P001 O005 C00H C00M -104.0(4) . . . . ?
P001 O005 C00H C00O 75.0(4) . . . . ?
P002 O004 C00N C00R -107.5(4) . . . . ?
P002 O004 C00N C011 73.6(4) . . . . ?
P002 O006 C00J C00L 77.4(4) . . . . ?
P002 O006 C00J C01Y -102.1(4) . . . . ?
O003 P001 O005 C00H -51.9(3) . . . . ?
O003 C00W C00Y C00V -176.8(4) . . . . ?
O003 C00W C00Y C012 4.7(6) . . . . ?
O003 C00W C010 C00K -179.5(3) . . . . ?
O003 C00W C010 C00O -2.0(6) . . . . ?
O004 P002 O006 C00J -51.3(3) . . . . ?
O004 C00N C00R C00S -0.4(6) . . . . ?
O004 C00N C00R C00U -179.8(4) . . . . ?
O004 C00N C011 C00L 0.8(6) . . . . ?
O004 C00N C011 C00X -176.6(3) . . . . ?
O005 P001 O003 C00W -41.3(3) . . . . ?
O005 C00H C00M C00T 0.1(6) . . . . ?
O005 C00H C00M C01A 178.7(4) . . . . ?
O005 C00H C00O C00F -174.8(4) . . . . ?
O005 C00H C00O C010 3.7(6) . . . . ?
O006 P002 O004 C00N -43.5(3) . . . . ?
O006 C00J C00L C011 1.5(6) . . . . ?
O006 C00J C00L C013 -174.9(4) . . . . ?
O006 C00J C01Y C01T 177.1(4) . . . . ?
O006 C00J C01Y C021 -0.6(7) . . . . ?
O007 P001 O003 C00W -158.0(3) . . . . ?
O007 P001 O005 C00H 58.4(3) . . . . ?
O008 P001 O003 C00W 71.5(3) . . . . ?
O008 P001 O005 C00H -170.0(3) . . . . ?
O009 P002 O004 C00N 67.5(3) . . . . ?
O009 P002 O006 C00J -167.8(3) . . . . ?
O00A P002 O004 C00N -161.9(3) . . . . ?
O00A P002 O006 C00J 61.8(4) . . . . ?
O00D C01D C01O C018 -8.3(9) . . . . ?
O00D C01D C01O C023 171.0(6) . . . . ?
C00F C00O C010 C00K -56.9(6) . . . . ?
C00F C00O C010 C00W 125.7(5) . . . . ?
C00F C016 C01M C029 0.1(8) . . . . ?
C00F C01C C026 C029 -2.6(8) . . . . ?
C00H C00M C00T C01F -50.7(6) . . . . ?
C00H C00M C00T C01H 129.1(5) . . . . ?
C00H C00M C01A C01C -2.5(7) . . . . ?
C00H C00O C010 C00K 124.7(5) . . . . ?
C00H C00O C010 C00W -52.7(6) . . . . ?
C00J C00L C011 C00N -53.5(6) . . . . ?
C00J C00L C011 C00X 123.8(5) . . . . ?
C00J C00L C013 C01N 174.2(4) . . . . ?
C00J C00L C013 C020 -3.4(6) . . . . ?
C00J C01Y C021 C02A 138.0(5) . . . . ?
C00J C01Y C021 C02C -39.8(7) . . . . ?
C00K C00Z C01Q C02E -0.3(8) . . . . ?
C00K C014 C022 C02E -2.0(8) . . . . ?
C00L C00J C01Y C01T -2.4(7) . . . . ?
C00L C00J C01Y C021 179.9(4) . . . . ?
C00L C013 C01N C02G -178.6(5) . . . . ?
C00L C013 C020 C01T 0.4(7) . . . . ?
C00L C013 C020 C02J 178.7(5) . . . . ?
C00M C00H C00O C00F 4.1(7) . . . . ?
C00M C00H C00O C010 -177.5(4) . . . . ?
C00M C00T C01F C01G 178.6(4) . . . . ?
C00M C00T C01H C01Z -178.6(5) . . . . ?
C00M C01A C01C C00F 0.9(7) . . . . ?
C00M C01A C01C C026 -177.8(5) . . . . ?
C00N C00R C00S C01B -40.1(7) . . . . ?
C00N C00R C00S C01K 141.6(5) . . . . ?
C00N C00R C00U C00P -1.7(7) . . . . ?
C00O C00F C016 C01M 179.5(5) . . . . ?
C00O C00F C01C C01A 3.1(7) . . . . ?
C00O C00F C01C C026 -178.2(5) . . . . ?
C00O C00H C00M C00T -178.7(4) . . . . ?
C00O C00H C00M C01A -0.1(7) . . . . ?
C00P C00X C011 C00L 177.1(4) . . . . ?
C00P C00X C011 C00N -5.6(6) . . . . ?
C00P C00X C01P C025 -3.2(7) . . . . ?
C00P C01S C028 C025 -0.1(9) . . . . ?
C00R C00N C011 C00L -178.0(4) . . . . ?
C00R C00N C011 C00X 4.6(6) . . . . ?
C00R C00S C01B C018 -177.1(4) . . . . ?
C00R C00S C01K C023 177.1(5) . . . . ?
C00S C00R C00U C00P 178.9(4) . . . . ?
C00S C01K C023 C01O 0.8(8) . . . . ?
C00T C00M C01A C01C 176.2(4) . . . . ?
C00T C01F C01G C00I 0.5(8) . . . . ?
C00T C01H C01Z C00I -0.6(9) . . . . ?
C00U C00P C00X C011 3.3(6) . . . . ?
C00U C00P C00X C01P -175.4(4) . . . . ?
C00U C00P C01S C028 177.0(5) . . . . ?
C00U C00R C00S C01B 139.2(5) . . . . ?
C00U C00R C00S C01K -39.0(6) . . . . ?
C00V C00Y C012 C01E 140.8(5) . . . . ?
C00V C00Y C012 C01V -36.8(6) . . . . ?
C00V C014 C022 C02E 178.3(6) . . . . ?
C00W C00Y C012 C01E -40.7(7) . . . . ?
C00W C00Y C012 C01V 141.8(5) . . . . ?
C00X C00P C00U C00R 0.4(7) . . . . ?
C00X C00P C01S C028 -2.8(8) . . . . ?
C00X C01P C025 C028 0.4(8) . . . . ?
C00Y C00V C014 C00K 1.3(7) . . . . ?
C00Y C00V C014 C022 -179.0(5) . . . . ?
C00Y C00W C010 C00K 2.5(6) . . . . ?
C00Y C00W C010 C00O 179.9(4) . . . . ?
C00Y C012 C01E C01R -176.9(4) . . . . ?
C00Y C012 C01V C01X 177.9(4) . . . . ?
C00Z C00K C010 C00O -3.6(6) . . . . ?
C00Z C00K C010 C00W 173.9(4) . . . . ?
C00Z C00K C014 C00V -175.7(4) . . . . ?
C00Z C00K C014 C022 4.5(7) . . . . ?
C00Z C01Q C02E C022 3.0(10) . . . . ?
C010 C00K C00Z C01Q 178.5(5) . . . . ?
C010 C00K C014 C00V 2.5(6) . . . . ?
C010 C00K C014 C022 -177.2(4) . . . . ?
C010 C00W C00Y C00V 1.2(7) . . . . ?
C010 C00W C00Y C012 -177.3(4) . . . . ?
C011 C00L C013 C01N -2.2(7) . . . . ?
C011 C00L C013 C020 -179.8(4) . . . . ?
C011 C00N C00R C00S 178.4(4) . . . . ?
C011 C00N C00R C00U -0.9(6) . . . . ?
C011 C00X C01P C025 178.2(5) . . . . ?
C012 C01E C01R C01L -0.3(8) . . . . ?
C012 C01V C01X C01L -1.4(8) . . . . ?
C013 C00L C011 C00N 122.8(5) . . . . ?
C013 C00L C011 C00X -59.9(6) . . . . ?
C013 C01N C02G C02H 0.2(8) . . . . ?
C013 C020 C02J C02H 0.0(9) . . . . ?
C014 C00K C00Z C01Q -3.4(7) . . . . ?
C014 C00K C010 C00O 178.3(4) . . . . ?
C014 C00K C010 C00W -4.2(6) . . . . ?
C014 C00V C00Y C00W -3.1(7) . . . . ?
C014 C00V C00Y C012 175.5(4) . . . . ?
C014 C022 C02E C01Q -1.8(9) . . . . ?
O015 C01D C01O C018 169.7(7) . . . . ?
O015 C01D C01O C023 -11.0(10) . . . . ?
C016 C00F C00O C00H 172.3(4) . . . . ?
C016 C00F C00O C010 -6.1(7) . . . . ?
C016 C00F C01C C01A -174.8(4) . . . . ?
C016 C00F C01C C026 3.9(7) . . . . ?
C016 C01M C029 C026 1.4(9) . . . . ?
C018 C01O C023 C01K -0.4(9) . . . . ?
C019 C00I C01G C01F -178.9(5) . . . . ?
C019 C00I C01Z C01H 178.9(5) . . . . ?
C01A C00M C00T C01F 130.7(5) . . . . ?
C01A C00M C00T C01H -49.5(7) . . . . ?
C01A C01C C026 C029 176.1(6) . . . . ?
C01B C00S C01K C023 -1.2(8) . . . . ?
C01B C018 C01O C01D 179.7(5) . . . . ?
C01B C018 C01O C023 0.4(8) . . . . ?
C01C C00F C00O C00H -5.4(6) . . . . ?
C01C C00F C00O C010 176.1(4) . . . . ?
C01C C00F C016 C01M -2.7(7) . . . . ?
C01C C026 C029 C01M -0.1(9) . . . . ?
C01D C01O C023 C01K -179.7(5) . . . . ?
C01E C012 C01V C01X 0.2(7) . . . . ?
C01F C00T C01H C01Z 1.2(8) . . . . ?
C01G C00I C019 O00B 174.6(5) . . . . ?
C01G C00I C019 O00C -5.3(8) . . . . ?
C01G C00I C01Z C01H -0.1(8) . . . . ?
C01H C00T C01F C01G -1.2(7) . . . . ?
C01K C00S C01B C018 1.2(7) . . . . ?
C01N C013 C020 C01T -177.3(5) . . . . ?
C01N C013 C020 C02J 1.0(7) . . . . ?
C01N C02G C02H C02J 0.8(10) . . . . ?
C01O C018 C01B C00S -0.8(8) . . . . ?
C01P C00X C011 C00L -4.4(7) . . . . ?
C01P C00X C011 C00N 172.9(4) . . . . ?
C01P C025 C028 C01S 1.4(9) . . . . ?
C01R C01L C01W O00G 170.1(6) . . . . ?
C01R C01L C01W O017 -7.4(10) . . . . ?
C01R C01L C01X C01V 1.8(9) . . . . ?
C01S C00P C00U C00R -179.3(5) . . . . ?
C01S C00P C00X C011 -177.0(4) . . . . ?
C01S C00P C00X C01P 4.4(7) . . . . ?
C01T C01Y C021 C02A -39.6(7) . . . . ?
C01T C01Y C021 C02C 142.6(5) . . . . ?
C01T C020 C02J C02H 178.3(6) . . . . ?
C01V C012 C01E C01R 0.7(7) . . . . ?
C01W C01L C01R C01E -179.1(5) . . . . ?
C01W C01L C01X C01V 179.9(5) . . . . ?
C01X C01L C01R C01E -0.9(9) . . . . ?
C01X C01L C01W O00G -8.1(9) . . . . ?
C01X C01L C01W O017 174.4(7) . . . . ?
C01Y C00J C00L C011 -179.0(4) . . . . ?
C01Y C00J C00L C013 4.6(7) . . . . ?
C01Y C01T C020 C013 1.8(8) . . . . ?
C01Y C01T C020 C02J -176.4(5) . . . . ?
C01Y C021 C02A C02I -175.4(5) . . . . ?
C01Y C021 C02C C02D 173.0(5) . . . . ?
C01Z C00I C019 O00B -4.3(8) . . . . ?
C01Z C00I C019 O00C 175.7(6) . . . . ?
C01Z C00I C01G C01F 0.1(8) . . . . ?
C020 C013 C01N C02G -1.1(7) . . . . ?
C020 C01T C01Y C00J -0.9(7) . . . . ?
C020 C01T C01Y C021 176.8(5) . . . . ?
C021 C02A C02I C027 2.2(9) . . . . ?
C021 C02C C02D C027 2.5(9) . . . . ?
C02A C021 C02C C02D -4.8(8) . . . . ?
C02B C027 C02D C02C 179.1(6) . . . . ?
C02B C027 C02I C02A 178.5(6) . . . . ?
C02C C021 C02A C02I 2.5(8) . . . . ?
C02D C027 C02B O01U 18.2(9) . . . . ?
C02D C027 C02B O02F -161.4(8) . . . . ?
C02D C027 C02I C02A -4.6(10) . . . . ?
C02G C02H C02J C020 -0.9(11) . . . . ?
C02I C027 C02B O01U -164.9(6) . . . . ?
C02I C027 C02B O02F 15.5(11) . . . . ?
C02I C027 C02D C02C 2.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.217 0.048 0.343 136.1 25.7 '1 1ethanol'
2 0.283 0.452 0.657 136.1 25.7 '1 1ethanol'
3 0.217 0.548 0.157 136.1 25.8 '1 1ethanol'
4 -0.283 0.952 0.843 136.1 25.7 '1 1ethanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
