# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_yxq-sl-13
_database_code_depnum_ccdc_archive 'CCDC 1588882'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H22 O6), C4 H8 O2, H2 O'
_chemical_formula_sum            'C84 H54 O15'
_chemical_formula_weight         1303.27
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.7124(4)
_cell_length_b                   22.5365(7)
_cell_length_c                   24.3520(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6427.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6404
_cell_measurement_temperature    293.7(4)
_cell_measurement_theta_max      72.5430
_cell_measurement_theta_min      4.1910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20075
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.792
_diffrn_reflns_theta_min         4.254
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.7(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   63.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   90.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   74.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   14.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00  104.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   87.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega  101.00  170.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  8 omega  113.00  178.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   69.00  106.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00   86.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   59.00   85.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00   71.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00   90.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1294422000
_diffrn_orient_matrix_UB_12      0.0033998000
_diffrn_orient_matrix_UB_13      -0.0106936000
_diffrn_orient_matrix_UB_21      -0.0064210000
_diffrn_orient_matrix_UB_22      -0.0682798000
_diffrn_orient_matrix_UB_23      -0.0008826000
_diffrn_orient_matrix_UB_31      -0.0222742000
_diffrn_orient_matrix_UB_32      -0.0003636000
_diffrn_orient_matrix_UB_33      0.0623557000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.769
_reflns_number_gt                9370
_reflns_number_total             11300
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.188
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 3259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.022
_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)+(0.0942P)²+0.1746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1481
_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,H) groups
2.a Free rotating group:
 O01Q(H01C,H01D)
2.b Secondary CH2 refined with riding coordinates:
 C02Q(H02S,H02T)
2.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C010(H010), C014(H014), C015(H015), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01F(H01F), C01G(H01G), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01T(H01T), C01V(H01V),
 C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022), C023(H023),
 C024(H024), C025(H025), C026(H026), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02O(H02O)
2.d Idealised Me refined as rotating group:
 C02P(H02P,H02Q,H02R), C02R(H02U,H02V,H02W)
;
_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
O001 O 0.2828(2) 0.43085(10) 0.64088(8) 0.0455(5) Uani 1 1 d . . . . .
O002 O 0.2868(2) 0.60282(10) 0.57468(9) 0.0489(6) Uani 1 1 d . . . . .
O003 O 0.3600(2) 0.40805(10) 0.32601(9) 0.0474(5) Uani 1 1 d . . . . .
O004 O 0.1400(2) 0.41830(10) 0.39067(9) 0.0498(6) Uani 1 1 d . . . . .
O005 O 0.1802(3) 0.68244(12) 0.57782(10) 0.0634(7) Uani 1 1 d . . . . .
O006 O 0.4563(3) 0.49131(12) 0.32539(11) 0.0694(8) Uani 1 1 d . . . . .
O007 O 0.1776(3) 0.35036(13) 0.63959(11) 0.0714(8) Uani 1 1 d . . . . .
O008 O 0.2674(3) 0.28038(13) 0.73850(14) 0.0739(8) Uani 1 1 d . . . . .
O009 O 0.0452(3) 0.50149(13) 0.38294(11) 0.0765(9) Uani 1 1 d . . . . .
O00A O 0.4330(3) 0.51341(15) 0.16564(12) 0.0777(9) Uani 1 1 d . . . . .
O00B O 0.0813(3) 0.57432(12) 0.48099(14) 0.0751(9) Uani 1 1 d . . . . .
O00C O 0.1910(3) 0.11785(16) 0.63841(15) 0.0852(9) Uani 1 1 d . . . . .
O00D O 0.1814(4) 0.71852(17) 0.42300(13) 0.0944(12) Uani 1 1 d . . . . .
C00E C 0.4516(3) 0.56619(14) 0.72404(13) 0.0433(7) Uani 1 1 d . . . . .
C00F C 0.3941(3) 0.51495(13) 0.57591(12) 0.0411(7) Uani 1 1 d . . . . .
C00G C 0.3385(3) 0.47604(14) 0.66828(12) 0.0408(6) Uani 1 1 d . . . . .
C00H C 0.3461(3) 0.55993(14) 0.54605(13) 0.0424(7) Uani 1 1 d . . . . .
C00I C 0.4177(3) 0.45145(15) 0.29819(14) 0.0497(8) Uani 1 1 d . . . . .
C00J C 0.2397(3) 0.32514(14) 0.33182(12) 0.0435(7) Uani 1 1 d . . . . .
C00K C 0.2420(3) 0.38163(15) 0.72715(13) 0.0467(7) Uani 1 1 d . . . . .
C00L C 0.2417(3) 0.32879(14) 0.39313(13) 0.0425(7) Uani 1 1 d . . . . .
C00M C 0.4526(3) 0.56435(13) 0.66571(13) 0.0417(6) Uani 1 1 d . . . . .
C00N C 0.1724(3) 0.28094(15) 0.30460(14) 0.0484(7) Uani 1 1 d . . . . .
C00O C 0.3015(3) 0.36313(14) 0.29972(12) 0.0429(7) Uani 1 1 d . . . . .
C00P C 0.2970(3) 0.28327(14) 0.42413(13) 0.0463(7) Uani 1 1 d . . . . .
C00Q C 0.3935(3) 0.51799(13) 0.63763(12) 0.0404(6) Uani 1 1 d . . . . .
C00R C 0.3386(3) 0.47654(14) 0.72623(12) 0.0421(7) Uani 1 1 d . . . . .
C00S C 0.4479(3) 0.46801(14) 0.54684(13) 0.0433(7) Uani 1 1 d . . . . .
C00T C 0.2410(3) 0.65185(15) 0.54990(14) 0.0490(8) Uani 1 1 d . . . . .
C00U C 0.4488(3) 0.46864(15) 0.48856(14) 0.0480(7) Uani 1 1 d . . . . .
C00V C 0.3559(3) 0.56478(15) 0.48822(13) 0.0471(7) Uani 1 1 d . . . . .
C00W C 0.3941(3) 0.52166(15) 0.75314(13) 0.0466(7) Uani 1 1 d . . . . .
H00W H 0.3935 0.5227 0.7913 0.056 Uiso 1 1 calc R . . . .
C00X C 0.0888(4) 0.46655(16) 0.41383(14) 0.0537(8) Uani 1 1 d . . . . .
C00Y C 0.1916(3) 0.37834(15) 0.47918(13) 0.0449(7) Uani 1 1 d . . . . .
C00Z C 0.2969(3) 0.28637(15) 0.48244(14) 0.0513(8) Uani 1 1 d . . . . .
C010 C 0.0935(4) 0.24515(16) 0.33346(16) 0.0573(9) Uani 1 1 d . . . . .
H010 H 0.0867 0.2489 0.3713 0.069 Uiso 1 1 calc R . . . .
C011 C 0.0890(3) 0.47101(16) 0.47377(14) 0.0500(8) Uani 1 1 d . . . . .
C012 C 0.1916(3) 0.37441(14) 0.42116(13) 0.0422(6) Uani 1 1 d . . . . .
C013 C 0.2298(3) 0.38485(15) 0.66742(13) 0.0492(7) Uani 1 1 d . . . . .
C014 C 0.2882(3) 0.42720(15) 0.75475(13) 0.0473(7) Uani 1 1 d . . . . .
H014 H 0.2876 0.4269 0.7929 0.057 Uiso 1 1 calc R . . . .
C015 C 0.5149(3) 0.60905(15) 0.63795(14) 0.0494(7) Uani 1 1 d . . . . .
H015 H 0.5178 0.6087 0.5998 0.059 Uiso 1 1 calc R . . . .
C016 C 0.4251(3) 0.44616(15) 0.23863(14) 0.0502(8) Uani 1 1 d . . . . .
C017 C 0.2681(3) 0.66180(16) 0.49202(14) 0.0521(8) Uani 1 1 d . . . . .
C018 C 0.5115(3) 0.61189(16) 0.75183(15) 0.0526(8) Uani 1 1 d . . . . .
H018 H 0.5112 0.6129 0.7900 0.063 Uiso 1 1 calc R . . . .
C019 C 0.4058(3) 0.51825(17) 0.46032(13) 0.0517(8) Uani 1 1 d . . . . .
H019 H 0.4110 0.5197 0.4222 0.062 Uiso 1 1 calc R . . . .
C01A C 0.5693(4) 0.65410(16) 0.72352(17) 0.0586(9) Uani 1 1 d . . . . .
H01A H 0.6080 0.6840 0.7422 0.070 Uiso 1 1 calc R . . . .
C01B C 0.5008(3) 0.41979(15) 0.57386(14) 0.0500(8) Uani 1 1 d . . . . .
H01B H 0.5035 0.4192 0.6120 0.060 Uiso 1 1 calc R . . . .
C01C C 0.1246(3) 0.31831(15) 0.79620(14) 0.0501(8) Uani 1 1 d . . . . .
C01D C 0.3080(3) 0.35787(16) 0.24198(13) 0.0487(7) Uani 1 1 d . . . . .
C01E C 0.2143(3) 0.32312(15) 0.75382(15) 0.0510(8) Uani 1 1 d . . . . .
C01F C 0.2429(3) 0.33365(15) 0.50904(13) 0.0494(8) Uani 1 1 d . . . . .
H01F H 0.2414 0.3350 0.5472 0.059 Uiso 1 1 calc R . . . .
C01G C 0.1369(3) 0.42833(15) 0.50419(13) 0.0479(7) Uani 1 1 d . . . . .
H01G H 0.1346 0.4312 0.5423 0.057 Uiso 1 1 calc R . . . .
C01H C 0.1806(3) 0.27351(16) 0.24673(14) 0.0536(8) Uani 1 1 d . . . . .
C01I C 0.4810(4) 0.49497(16) 0.20612(14) 0.0558(9) Uani 1 1 d . . . . .
C01J C 0.4970(4) 0.41986(18) 0.45984(15) 0.0587(9) Uani 1 1 d . . . . .
H01J H 0.4964 0.4196 0.4217 0.070 Uiso 1 1 calc R . . . .
C01K C 0.5705(4) 0.65244(16) 0.66587(17) 0.0585(9) Uani 1 1 d . . . . .
H01K H 0.6101 0.6815 0.6465 0.070 Uiso 1 1 calc R . . . .
C01L C 0.3719(3) 0.40175(16) 0.21275(13) 0.0524(8) Uani 1 1 d . . . . .
H01L H 0.3766 0.3993 0.1747 0.063 Uiso 1 1 calc R . . . .
C01M C 0.0509(4) 0.36344(18) 0.80773(16) 0.0614(9) Uani 1 1 d . . . . .
H01M H 0.0599 0.3999 0.7904 0.074 Uiso 1 1 calc R . . . .
C01N C 0.3564(4) 0.23573(17) 0.39911(16) 0.0585(9) Uani 1 1 d . . . . .
H01N H 0.3575 0.2329 0.3610 0.070 Uiso 1 1 calc R . . . .
C01O C -0.0489(3) 0.52562(17) 0.53893(14) 0.0536(8) Uani 1 1 d . . . . .
C01P C 0.3179(4) 0.61827(18) 0.46292(13) 0.0543(8) Uani 1 1 d . . . . .
H01P H 0.3277 0.6232 0.4253 0.065 Uiso 1 1 calc R . . . .
O01Q O 0.0935(6) 0.6249(2) 0.35818(16) 0.1208(18) Uani 1 1 d . . . . .
H01C H 0.0886 0.5937 0.3776 0.181 Uiso 1 1 d G . . . .
H01D H 0.1127 0.6540 0.3785 0.181 Uiso 1 1 d G . . . .
C01R C 0.0429(3) 0.52772(16) 0.49769(15) 0.0528(8) Uani 1 1 d . . . . .
C01S C 0.2510(4) 0.77498(18) 0.49630(17) 0.0658(11) Uani 1 1 d . . . . .
C01T C 0.2504(4) 0.31249(17) 0.21643(14) 0.0548(9) Uani 1 1 d . . . . .
H01T H 0.2576 0.3074 0.1787 0.066 Uiso 1 1 calc R . . . .
O01U O 0.3652(4) 0.1226(2) 0.6030(2) 0.1256(17) Uani 1 1 d . . . . .
C01V C 0.5478(4) 0.37420(17) 0.54491(17) 0.0625(10) Uani 1 1 d . . . . .
H01V H 0.5829 0.3431 0.5635 0.075 Uiso 1 1 calc R . . . .
C01W C 0.1124(4) 0.22986(18) 0.22072(17) 0.0637(10) Uani 1 1 d . . . . .
H01W H 0.1194 0.2239 0.1831 0.076 Uiso 1 1 calc R . . . .
C01X C 0.2293(4) 0.71891(19) 0.46682(15) 0.0630(10) Uani 1 1 d . . . . .
C01Y C 0.0272(4) 0.20506(18) 0.3060(2) 0.0682(11) Uani 1 1 d . . . . .
H01Y H -0.0260 0.1828 0.3255 0.082 Uiso 1 1 calc R . . . .
C01Z C -0.1170(4) 0.4768(2) 0.54518(17) 0.0646(10) Uani 1 1 d . . . . .
H01Z H -0.1013 0.4423 0.5256 0.078 Uiso 1 1 calc R . . . .
C020 C 0.5436(4) 0.37382(17) 0.48728(18) 0.0658(10) Uani 1 1 d . . . . .
H020 H 0.5732 0.3417 0.4679 0.079 Uiso 1 1 calc R . . . .
C021 C 0.5948(4) 0.51898(18) 0.22254(16) 0.0612(10) Uani 1 1 d . . . . .
C022 C 0.0376(4) 0.19679(18) 0.2496(2) 0.0692(11) Uani 1 1 d . . . . .
H022 H -0.0070 0.1685 0.2318 0.083 Uiso 1 1 calc R . . . .
C023 C 0.3537(4) 0.24161(18) 0.51289(16) 0.0641(10) Uani 1 1 d . . . . .
H023 H 0.3525 0.2429 0.5511 0.077 Uiso 1 1 calc R . . . .
C024 C 0.6720(4) 0.4852(2) 0.25158(19) 0.0703(11) Uani 1 1 d . . . . .
H024 H 0.6510 0.4479 0.2643 0.084 Uiso 1 1 calc R . . . .
C025 C -0.0703(4) 0.5759(2) 0.56986(16) 0.0688(11) Uani 1 1 d . . . . .
H025 H -0.0231 0.6089 0.5664 0.083 Uiso 1 1 calc R . . . .
C026 C 0.4119(5) 0.1940(2) 0.42948(19) 0.0746(12) Uani 1 1 d . . . . .
H026 H 0.4514 0.1635 0.4121 0.090 Uiso 1 1 calc R . . . .
C027 C 0.2798(6) 0.0953(3) 0.6126(2) 0.0867(15) Uani 1 1 d . . . . .
C028 C 0.1133(5) 0.26497(19) 0.82425(19) 0.0729(12) Uani 1 1 d . . . . .
H028 H 0.1651 0.2344 0.8181 0.087 Uiso 1 1 calc R . . . .
C029 C 0.4096(5) 0.1970(2) 0.48728(19) 0.0765(13) Uani 1 1 d . . . . .
H029 H 0.4468 0.1682 0.5079 0.092 Uiso 1 1 calc R . . . .
C02A C -0.0370(5) 0.3555(2) 0.8449(2) 0.0828(14) Uani 1 1 d . . . . .
H02A H -0.0872 0.3865 0.8522 0.099 Uiso 1 1 calc R . . . .
C02B C -0.1609(6) 0.5773(3) 0.6055(2) 0.0901(17) Uani 1 1 d . . . . .
H02B H -0.1753 0.6111 0.6263 0.108 Uiso 1 1 calc R . . . .
C02C C -0.2297(5) 0.5288(3) 0.6103(2) 0.0939(18) Uani 1 1 d . . . . .
H02C H -0.2917 0.5298 0.6341 0.113 Uiso 1 1 calc R . . . .
C02D C 0.3424(6) 0.7805(2) 0.5315(2) 0.0893(15) Uani 1 1 d . . . . .
H02D H 0.3912 0.7486 0.5374 0.107 Uiso 1 1 calc R . . . .
C02E C 0.1787(6) 0.8228(2) 0.4883(2) 0.0881(16) Uani 1 1 d . . . . .
H02E H 0.1172 0.8197 0.4643 0.106 Uiso 1 1 calc R . . . .
C02F C 0.6251(5) 0.5749(2) 0.2050(2) 0.0765(12) Uani 1 1 d . . . . .
H02F H 0.5732 0.5978 0.1854 0.092 Uiso 1 1 calc R . . . .
C02G C 0.7802(5) 0.5064(3) 0.2618(3) 0.0918(16) Uani 1 1 d . . . . .
H02G H 0.8334 0.4829 0.2800 0.110 Uiso 1 1 calc R . . . .
C02H C -0.0500(5) 0.3023(2) 0.8707(2) 0.0870(15) Uani 1 1 d . . . . .
H02H H -0.1105 0.2966 0.8948 0.104 Uiso 1 1 calc R . . . .
C02I C -0.2090(4) 0.4787(3) 0.5805(2) 0.0852(14) Uani 1 1 d . . . . .
H02I H -0.2567 0.4459 0.5840 0.102 Uiso 1 1 calc R . . . .
C02J C 0.0255(6) 0.2573(2) 0.8611(2) 0.0899(16) Uani 1 1 d . . . . .
H02J H 0.0176 0.2214 0.8796 0.108 Uiso 1 1 calc R . . . .
C02K C 0.8089(6) 0.5627(3) 0.2449(3) 0.109(2) Uani 1 1 d . . . . .
H02K H 0.8811 0.5776 0.2527 0.131 Uiso 1 1 calc R . . . .
C02L C 0.7320(6) 0.5969(3) 0.2166(3) 0.1030(19) Uani 1 1 d . . . . .
H02L H 0.7521 0.6349 0.2053 0.124 Uiso 1 1 calc R . . . .
C02M C 0.1985(10) 0.8745(3) 0.5161(3) 0.129(3) Uani 1 1 d . . . . .
H02M H 0.1491 0.9064 0.5114 0.155 Uiso 1 1 calc R . . . .
C02N C 0.3612(9) 0.8333(3) 0.5579(3) 0.128(3) Uani 1 1 d . . . . .
H02N H 0.4239 0.8372 0.5811 0.154 Uiso 1 1 calc R . . . .
C02O C 0.2894(11) 0.8800(3) 0.5505(4) 0.141(4) Uani 1 1 d . . . . .
H02O H 0.3023 0.9155 0.5690 0.170 Uiso 1 1 calc R . . . .
C02P C 0.2592(7) 0.0324(3) 0.5969(3) 0.109(2) Uani 1 1 d . . . . .
H02P H 0.1898 0.0188 0.6137 0.164 Uiso 1 1 calc GR . . . .
H02Q H 0.3219 0.0084 0.6092 0.164 Uiso 1 1 calc GR . . . .
H02R H 0.2526 0.0295 0.5577 0.164 Uiso 1 1 calc GR . . . .
C02Q C 0.1952(6) 0.1797(3) 0.6525(3) 0.0967(17) Uani 1 1 d . . . . .
H02S H 0.2083 0.2034 0.6198 0.116 Uiso 1 1 calc R . . . .
H02T H 0.2569 0.1870 0.6782 0.116 Uiso 1 1 calc R . . . .
C02R C 0.0857(6) 0.1955(3) 0.6774(4) 0.128(3) Uani 1 1 d . . . . .
H02U H 0.0256 0.1894 0.6512 0.191 Uiso 1 1 calc GR . . . .
H02V H 0.0872 0.2365 0.6882 0.191 Uiso 1 1 calc GR . . . .
H02W H 0.0726 0.1711 0.7091 0.191 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00G 1.382(4) . ?
O001 C013 1.370(4) . ?
O002 C00H 1.379(4) . ?
O002 C00T 1.369(4) . ?
O003 C00I 1.369(4) . ?
O003 C00O 1.380(4) . ?
O004 C00X 1.364(4) . ?
O004 C012 1.376(4) . ?
O005 C00T 1.202(4) . ?
O006 C00I 1.204(4) . ?
O007 C013 1.199(4) . ?
O008 C01E 1.206(5) . ?
O009 C00X 1.203(4) . ?
O00A C01I 1.208(5) . ?
O00B C01R 1.213(5) . ?
O00C C027 1.318(7) . ?
O00C C02Q 1.436(6) . ?
O00D C01X 1.206(5) . ?
C00E C00M 1.421(4) . ?
C00E C00W 1.401(5) . ?
C00E C018 1.418(5) . ?
C00F C00H 1.368(4) . ?
C00F C00Q 1.505(4) . ?
C00F C00S 1.421(4) . ?
C00G C00Q 1.366(4) . ?
C00G C00R 1.411(4) . ?
C00H C00V 1.417(4) . ?
C00I C016 1.458(5) . ?
C00J C00L 1.495(4) . ?
C00J C00N 1.433(5) . ?
C00J C00O 1.367(5) . ?
C00K C013 1.463(5) . ?
C00K C014 1.341(5) . ?
C00K C01E 1.505(5) . ?
C00L C00P 1.429(5) . ?
C00L C012 1.366(4) . ?
C00M C00Q 1.428(4) . ?
C00M C015 1.415(5) . ?
C00N C010 1.413(5) . ?
C00N C01H 1.422(5) . ?
C00O C01D 1.413(4) . ?
C00P C00Z 1.422(5) . ?
C00P C01N 1.415(5) . ?
C00R C00W 1.374(5) . ?
C00R C014 1.438(5) . ?
C00S C00U 1.419(5) . ?
C00S C01B 1.413(5) . ?
C00T C017 1.462(5) . ?
C00U C019 1.406(5) . ?
C00U C01J 1.420(5) . ?
C00V C019 1.379(5) . ?
C00V C01P 1.425(5) . ?
C00W H00W 0.9300 . ?
C00X C011 1.463(5) . ?
C00Y C012 1.416(4) . ?
C00Y C01F 1.380(5) . ?
C00Y C01G 1.432(5) . ?
C00Z C01F 1.399(5) . ?
C00Z C023 1.418(5) . ?
C010 H010 0.9300 . ?
C010 C01Y 1.366(6) . ?
C011 C01G 1.337(5) . ?
C011 C01R 1.505(5) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01K 1.358(5) . ?
C016 C01I 1.505(5) . ?
C016 C01L 1.336(5) . ?
C017 C01P 1.343(5) . ?
C017 C01X 1.496(5) . ?
C018 H018 0.9300 . ?
C018 C01A 1.356(6) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01K 1.405(6) . ?
C01B H01B 0.9300 . ?
C01B C01V 1.362(5) . ?
C01C C01E 1.477(5) . ?
C01C C01M 1.363(6) . ?
C01C C028 1.389(5) . ?
C01D C01L 1.430(5) . ?
C01D C01T 1.374(5) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H C01T 1.409(6) . ?
C01H C01W 1.417(5) . ?
C01I C021 1.493(6) . ?
C01J H01J 0.9300 . ?
C01J C020 1.349(6) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C02A 1.382(6) . ?
C01N H01N 0.9300 . ?
C01N C026 1.362(6) . ?
C01O C01R 1.471(5) . ?
C01O C01Z 1.368(6) . ?
C01O C025 1.383(5) . ?
C01P H01P 0.9300 . ?
O01Q H01C 0.8511 . ?
O01Q H01D 0.8505 . ?
C01S C01X 1.475(6) . ?
C01S C02D 1.378(8) . ?
C01S C02E 1.384(7) . ?
C01T H01T 0.9300 . ?
O01U C027 1.197(8) . ?
C01V H01V 0.9300 . ?
C01V C020 1.404(6) . ?
C01W H01W 0.9300 . ?
C01W C022 1.348(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C022 1.393(7) . ?
C01Z H01Z 0.9300 . ?
C01Z C02I 1.378(7) . ?
C020 H020 0.9300 . ?
C021 C024 1.378(6) . ?
C021 C02F 1.377(6) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C029 1.352(6) . ?
C024 H024 0.9300 . ?
C024 C02G 1.378(8) . ?
C025 H025 0.9300 . ?
C025 C02B 1.372(7) . ?
C026 H026 0.9300 . ?
C026 C029 1.410(7) . ?
C027 C02P 1.488(9) . ?
C028 H028 0.9300 . ?
C028 C02J 1.376(7) . ?
C029 H029 0.9300 . ?
C02A H02A 0.9300 . ?
C02A C02H 1.363(7) . ?
C02B H02B 0.9300 . ?
C02B C02C 1.363(9) . ?
C02C H02C 0.9300 . ?
C02C C02I 1.363(9) . ?
C02D H02D 0.9300 . ?
C02D C02N 1.368(8) . ?
C02E H02E 0.9300 . ?
C02E C02M 1.369(10) . ?
C02F H02F 0.9300 . ?
C02F C02L 1.376(9) . ?
C02G H02G 0.9300 . ?
C02G C02K 1.374(8) . ?
C02H H02H 0.9300 . ?
C02H C02J 1.365(8) . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C02K H02K 0.9300 . ?
C02K C02L 1.372(9) . ?
C02L H02L 0.9300 . ?
C02M H02M 0.9300 . ?
C02M C02O 1.361(14) . ?
C02N H02N 0.9300 . ?
C02N C02O 1.359(14) . ?
C02O H02O 0.9300 . ?
C02P H02P 0.9600 . ?
C02P H02Q 0.9600 . ?
C02P H02R 0.9600 . ?
C02Q H02S 0.9700 . ?
C02Q H02T 0.9700 . ?
C02Q C02R 1.462(10) . ?
C02R H02U 0.9600 . ?
C02R H02V 0.9600 . ?
C02R H02W 0.9600 . ?

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
C013 O001 C00G 122.9(2) . . ?
C00T O002 C00H 122.7(2) . . ?
C00I O003 C00O 122.7(2) . . ?
C00X O004 C012 122.9(2) . . ?
C027 O00C C02Q 117.5(5) . . ?
C00W C00E C00M 119.3(3) . . ?
C00W C00E C018 121.1(3) . . ?
C018 C00E C00M 119.6(3) . . ?
C00H C00F C00Q 119.7(3) . . ?
C00H C00F C00S 118.0(3) . . ?
C00S C00F C00Q 122.3(3) . . ?
O001 C00G C00R 119.3(3) . . ?
C00Q C00G O001 118.0(3) . . ?
C00Q C00G C00R 122.7(3) . . ?
O002 C00H C00V 119.3(3) . . ?
C00F C00H O002 117.2(3) . . ?
C00F C00H C00V 123.5(3) . . ?
O003 C00I C016 117.6(3) . . ?
O006 C00I O003 116.5(3) . . ?
O006 C00I C016 125.9(3) . . ?
C00N C00J C00L 120.6(3) . . ?
C00O C00J C00L 121.9(3) . . ?
C00O C00J C00N 117.5(3) . . ?
C013 C00K C01E 116.8(3) . . ?
C014 C00K C013 120.0(3) . . ?
C014 C00K C01E 122.8(3) . . ?
C00P C00L C00J 119.6(3) . . ?
C012 C00L C00J 122.2(3) . . ?
C012 C00L C00P 118.1(3) . . ?
C00E C00M C00Q 119.7(3) . . ?
C015 C00M C00E 117.4(3) . . ?
C015 C00M C00Q 122.8(3) . . ?
C010 C00N C00J 121.8(3) . . ?
C010 C00N C01H 118.0(3) . . ?
C01H C00N C00J 120.2(3) . . ?
O003 C00O C01D 119.8(3) . . ?
C00J C00O O003 117.2(3) . . ?
C00J C00O C01D 123.0(3) . . ?
C00Z C00P C00L 119.5(3) . . ?
C01N C00P C00L 122.6(3) . . ?
C01N C00P C00Z 117.9(3) . . ?
C00G C00Q C00F 121.1(3) . . ?
C00G C00Q C00M 118.3(3) . . ?
C00M C00Q C00F 120.6(3) . . ?
C00G C00R C014 118.5(3) . . ?
C00W C00R C00G 118.9(3) . . ?
C00W C00R C014 122.4(3) . . ?
C00U C00S C00F 119.6(3) . . ?
C01B C00S C00F 122.4(3) . . ?
C01B C00S C00U 118.0(3) . . ?
O002 C00T C017 117.6(3) . . ?
O005 C00T O002 116.5(3) . . ?
O005 C00T C017 125.9(3) . . ?
C00S C00U C01J 119.2(3) . . ?
C019 C00U C00S 119.6(3) . . ?
C019 C00U C01J 121.1(3) . . ?
C00H C00V C01P 118.0(3) . . ?
C019 C00V C00H 117.7(3) . . ?
C019 C00V C01P 124.2(3) . . ?
C00E C00W H00W 119.5 . . ?
C00R C00W C00E 121.1(3) . . ?
C00R C00W H00W 119.5 . . ?
O004 C00X C011 117.8(3) . . ?
O009 C00X O004 116.7(3) . . ?
O009 C00X C011 125.4(3) . . ?
C012 C00Y C01G 118.3(3) . . ?
C01F C00Y C012 118.7(3) . . ?
C01F C00Y C01G 123.0(3) . . ?
C01F C00Z C00P 120.0(3) . . ?
C01F C00Z C023 120.8(3) . . ?
C023 C00Z C00P 119.1(3) . . ?
C00N C010 H010 119.8 . . ?
C01Y C010 C00N 120.4(4) . . ?
C01Y C010 H010 119.8 . . ?
C00X C011 C01R 116.3(3) . . ?
C01G C011 C00X 120.3(3) . . ?
C01G C011 C01R 123.2(3) . . ?
O004 C012 C00Y 119.6(3) . . ?
C00L C012 O004 117.4(3) . . ?
C00L C012 C00Y 123.1(3) . . ?
O001 C013 C00K 117.5(3) . . ?
O007 C013 O001 117.0(3) . . ?
O007 C013 C00K 125.4(3) . . ?
C00K C014 C00R 121.0(3) . . ?
C00K C014 H014 119.5 . . ?
C00R C014 H014 119.5 . . ?
C00M C015 H015 119.3 . . ?
C01K C015 C00M 121.4(3) . . ?
C01K C015 H015 119.3 . . ?
C00I C016 C01I 119.3(3) . . ?
C01L C016 C00I 120.2(3) . . ?
C01L C016 C01I 120.1(3) . . ?
C00T C017 C01X 117.5(3) . . ?
C01P C017 C00T 119.4(3) . . ?
C01P C017 C01X 122.9(3) . . ?
C00E C018 H018 119.5 . . ?
C01A C018 C00E 120.9(3) . . ?
C01A C018 H018 119.5 . . ?
C00U C019 H019 119.5 . . ?
C00V C019 C00U 121.0(3) . . ?
C00V C019 H019 119.5 . . ?
C018 C01A H01A 120.2 . . ?
C018 C01A C01K 119.6(3) . . ?
C01K C01A H01A 120.2 . . ?
C00S C01B H01B 119.5 . . ?
C01V C01B C00S 121.1(3) . . ?
C01V C01B H01B 119.5 . . ?
C01M C01C C01E 122.7(3) . . ?
C01M C01C C028 118.9(4) . . ?
C028 C01C C01E 118.4(4) . . ?
C00O C01D C01L 117.7(3) . . ?
C01T C01D C00O 119.1(3) . . ?
C01T C01D C01L 123.1(3) . . ?
O008 C01E C00K 117.1(3) . . ?
O008 C01E C01C 121.6(3) . . ?
C01C C01E C00K 121.3(3) . . ?
C00Y C01F C00Z 120.6(3) . . ?
C00Y C01F H01F 119.7 . . ?
C00Z C01F H01F 119.7 . . ?
C00Y C01G H01G 119.4 . . ?
C011 C01G C00Y 121.2(3) . . ?
C011 C01G H01G 119.4 . . ?
C01T C01H C00N 119.0(3) . . ?
C01T C01H C01W 121.7(3) . . ?
C01W C01H C00N 119.1(4) . . ?
O00A C01I C016 118.6(4) . . ?
O00A C01I C021 120.6(4) . . ?
C021 C01I C016 120.8(3) . . ?
C00U C01J H01J 119.6 . . ?
C020 C01J C00U 120.8(3) . . ?
C020 C01J H01J 119.6 . . ?
C015 C01K C01A 121.0(3) . . ?
C015 C01K H01K 119.5 . . ?
C01A C01K H01K 119.5 . . ?
C016 C01L C01D 121.8(3) . . ?
C016 C01L H01L 119.1 . . ?
C01D C01L H01L 119.1 . . ?
C01C C01M H01M 119.7 . . ?
C01C C01M C02A 120.7(4) . . ?
C02A C01M H01M 119.7 . . ?
C00P C01N H01N 119.2 . . ?
C026 C01N C00P 121.6(4) . . ?
C026 C01N H01N 119.2 . . ?
C01Z C01O C01R 121.9(3) . . ?
C01Z C01O C025 119.5(4) . . ?
C025 C01O C01R 118.5(4) . . ?
C00V C01P H01P 119.2 . . ?
C017 C01P C00V 121.7(3) . . ?
C017 C01P H01P 119.2 . . ?
H01C O01Q H01D 109.5 . . ?
O00B C01R C011 118.2(3) . . ?
O00B C01R C01O 121.9(3) . . ?
C01O C01R C011 119.9(3) . . ?
C02D C01S C01X 121.0(4) . . ?
C02D C01S C02E 119.5(5) . . ?
C02E C01S C01X 119.5(5) . . ?
C01D C01T C01H 120.8(3) . . ?
C01D C01T H01T 119.6 . . ?
C01H C01T H01T 119.6 . . ?
C01B C01V H01V 119.7 . . ?
C01B C01V C020 120.5(4) . . ?
C020 C01V H01V 119.7 . . ?
C01H C01W H01W 119.4 . . ?
C022 C01W C01H 121.2(4) . . ?
C022 C01W H01W 119.4 . . ?
O00D C01X C017 119.9(4) . . ?
O00D C01X C01S 121.1(4) . . ?
C01S C01X C017 119.0(3) . . ?
C010 C01Y H01Y 119.3 . . ?
C010 C01Y C022 121.4(4) . . ?
C022 C01Y H01Y 119.3 . . ?
C01O C01Z H01Z 120.0 . . ?
C01O C01Z C02I 120.0(5) . . ?
C02I C01Z H01Z 120.0 . . ?
C01J C020 C01V 120.3(3) . . ?
C01J C020 H020 119.9 . . ?
C01V C020 H020 119.9 . . ?
C024 C021 C01I 121.5(4) . . ?
C02F C021 C01I 118.6(4) . . ?
C02F C021 C024 119.7(5) . . ?
C01W C022 C01Y 119.8(4) . . ?
C01W C022 H022 120.1 . . ?
C01Y C022 H022 120.1 . . ?
C00Z C023 H023 119.5 . . ?
C029 C023 C00Z 121.0(4) . . ?
C029 C023 H023 119.5 . . ?
C021 C024 H024 119.8 . . ?
C021 C024 C02G 120.3(5) . . ?
C02G C024 H024 119.8 . . ?
C01O C025 H025 119.9 . . ?
C02B C025 C01O 120.3(5) . . ?
C02B C025 H025 119.9 . . ?
C01N C026 H026 120.0 . . ?
C01N C026 C029 120.0(4) . . ?
C029 C026 H026 120.0 . . ?
O00C C027 C02P 111.2(6) . . ?
O01U C027 O00C 123.7(6) . . ?
O01U C027 C02P 125.1(7) . . ?
C01C C028 H028 119.9 . . ?
C02J C028 C01C 120.1(5) . . ?
C02J C028 H028 119.9 . . ?
C023 C029 C026 120.4(4) . . ?
C023 C029 H029 119.8 . . ?
C026 C029 H029 119.8 . . ?
C01M C02A H02A 120.0 . . ?
C02H C02A C01M 119.9(5) . . ?
C02H C02A H02A 120.0 . . ?
C025 C02B H02B 120.3 . . ?
C02C C02B C025 119.5(5) . . ?
C02C C02B H02B 120.3 . . ?
C02B C02C H02C 119.5 . . ?
C02B C02C C02I 120.9(5) . . ?
C02I C02C H02C 119.5 . . ?
C01S C02D H02D 120.1 . . ?
C02N C02D C01S 119.7(7) . . ?
C02N C02D H02D 120.1 . . ?
C01S C02E H02E 120.3 . . ?
C02M C02E C01S 119.3(7) . . ?
C02M C02E H02E 120.3 . . ?
C021 C02F H02F 120.0 . . ?
C02L C02F C021 120.1(5) . . ?
C02L C02F H02F 120.0 . . ?
C024 C02G H02G 120.3 . . ?
C02K C02G C024 119.4(6) . . ?
C02K C02G H02G 120.3 . . ?
C02A C02H H02H 119.9 . . ?
C02A C02H C02J 120.2(4) . . ?
C02J C02H H02H 119.9 . . ?
C01Z C02I H02I 120.1 . . ?
C02C C02I C01Z 119.8(6) . . ?
C02C C02I H02I 120.1 . . ?
C028 C02J H02J 119.9 . . ?
C02H C02J C028 120.1(4) . . ?
C02H C02J H02J 119.9 . . ?
C02G C02K H02K 119.7 . . ?
C02L C02K C02G 120.6(6) . . ?
C02L C02K H02K 119.7 . . ?
C02F C02L H02L 120.1 . . ?
C02K C02L C02F 119.8(5) . . ?
C02K C02L H02L 120.1 . . ?
C02E C02M H02M 119.5 . . ?
C02O C02M C02E 121.0(8) . . ?
C02O C02M H02M 119.5 . . ?
C02D C02N H02N 119.6 . . ?
C02O C02N C02D 120.8(8) . . ?
C02O C02N H02N 119.6 . . ?
C02M C02O H02O 120.2 . . ?
C02N C02O C02M 119.7(7) . . ?
C02N C02O H02O 120.2 . . ?
C027 C02P H02P 109.5 . . ?
C027 C02P H02Q 109.5 . . ?
C027 C02P H02R 109.5 . . ?
H02P C02P H02Q 109.5 . . ?
H02P C02P H02R 109.5 . . ?
H02Q C02P H02R 109.5 . . ?
O00C C02Q H02S 110.1 . . ?
O00C C02Q H02T 110.1 . . ?
O00C C02Q C02R 107.8(5) . . ?
H02S C02Q H02T 108.5 . . ?
C02R C02Q H02S 110.1 . . ?
C02R C02Q H02T 110.1 . . ?
C02Q C02R H02U 109.5 . . ?
C02Q C02R H02V 109.5 . . ?
C02Q C02R H02W 109.5 . . ?
H02U C02R H02V 109.5 . . ?
H02U C02R H02W 109.5 . . ?
H02V C02R H02W 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-10-11
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_171017_s5_sl
_database_code_depnum_ccdc_archive 'CCDC 1588883'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2017-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H22 O8'
_chemical_formula_sum            'C32 H22 O8'
_chemical_formula_weight         534.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
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'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.7039(6)
_cell_length_b                   13.6838(11)
_cell_length_c                   20.0466(13)
_cell_angle_alpha                71.882(7)
_cell_angle_beta                 78.624(5)
_cell_angle_gamma                75.444(6)
_cell_volume                     3178.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    129.9(4)
_cell_measurement_theta_max      28.6370
_cell_measurement_theta_min      3.7260
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25698
_diffrn_reflns_point_group_measured_fraction_full 0.706
_diffrn_reflns_point_group_measured_fraction_max 0.692
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419    0.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419  -57.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419  -57.0000   60.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0508084000
_diffrn_orient_matrix_UB_12      0.0249372000
_diffrn_orient_matrix_UB_13      -0.0131570000
_diffrn_orient_matrix_UB_21      -0.0037788000
_diffrn_orient_matrix_UB_22      0.0417321000
_diffrn_orient_matrix_UB_23      0.0148374000
_diffrn_orient_matrix_UB_31      0.0280792000
_diffrn_orient_matrix_UB_32      0.0272056000
_diffrn_orient_matrix_UB_33      -0.0318798000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.387
_reflns_Friedel_fraction_full    0.413
_reflns_Friedel_fraction_max     0.386
_reflns_number_gt                10819
_reflns_number_total             17982
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2738 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         17982
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      0.918
_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)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1626
_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. Restrained distances
 C31C-C32C
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32A) = Uanis(C32B) = Uanis(C32C) = Uanis(C32D)
4.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C31A(H31A,H31B), C15B(H15C,H15D), C31B(H31C,H31D), C15C(H15E,
 H15F), C31C(H31E,H31F), C15D(H15G,H15H), C31D(H31G,H31H)
4.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C7A(H7A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C21A(H21A),
 C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C5B(H5B), C7B(H7B),
  C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C21B(H21B), C23B(H23B),
 C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C5C(H5C), C7C(H7C), C9C(H9C),
 C10C(H10C), C11C(H11C), C12C(H12C), C21C(H21C), C23C(H23C), C25C(H25C),
 C26C(H26C), C27C(H27C), C28C(H28C), C5D(H5D), C7D(H7D), C9D(H9D), C10D(H10D),
 C11D(H11D), C12D(H12D), C21D(H21D), C23D(H23D), C25D(H25D), C26D(H26D),
 C27D(H27D), C28D(H28D)
4.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C32A(H32A,H32B,H32C), C16B(H16D,H16E,H16F), C32B(H32D,
 H32E,H32F), C16C(H16G,H16H,H16I), C32C(H32G,H32H,H32I), C16D(H16J,H16K,H16L),
 C32D(H32J,H32K,H32L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1A O 1.0887(3) 0.8213(2) 0.11354(14) 0.0642(9) Uani 1 1 d . . . . .
O2A O 0.9291(4) 0.9296(3) 0.1090(2) 0.1091(15) Uani 1 1 d . . . . .
O3A O 0.9065(6) 1.1026(5) -0.0102(3) 0.178(3) Uani 1 1 d . . . . .
O4A O 1.0245(5) 1.0850(4) -0.0986(2) 0.158(3) Uani 1 1 d . . . . .
O5A O 1.1690(3) 0.5143(2) 0.14855(14) 0.0599(8) Uani 1 1 d . . . . .
O6A O 1.1443(3) 0.4049(3) 0.09714(18) 0.0883(12) Uani 1 1 d . . . . .
O7A O 0.9681(4) 0.2519(4) 0.2814(2) 0.1128(15) Uani 1 1 d . . . . .
O8A O 1.0653(5) 0.2310(4) 0.1809(3) 0.1203(18) Uani 1 1 d . . . . .
C1A C 1.2533(4) 0.6932(3) 0.1234(2) 0.0533(11) Uani 1 1 d . . . . .
C2A C 1.1916(4) 0.7838(3) 0.0850(2) 0.0563(12) Uani 1 1 d . . . . .
C3A C 1.0187(5) 0.9082(4) 0.0777(3) 0.0712(14) Uani 1 1 d . . . . .
C4A C 1.0621(5) 0.9641(4) 0.0069(3) 0.0702(14) Uani 1 1 d . . . . .
C5A C 1.1642(4) 0.9325(4) -0.0211(2) 0.0636(13) Uani 1 1 d . . . . .
H5A H 1.1907 0.9710 -0.0670 0.076 Uiso 1 1 calc R . . . .
C6A C 1.2359(4) 0.8404(3) 0.0170(2) 0.0545(11) Uani 1 1 d . . . . .
C7A C 1.3418(4) 0.8039(4) -0.0104(2) 0.0606(13) Uani 1 1 d . . . . .
H7A H 1.3716 0.8412 -0.0558 0.073 Uiso 1 1 calc R . . . .
C8A C 1.4052(4) 0.7134(4) 0.0276(2) 0.0603(12) Uani 1 1 d . . . . .
C9A C 1.5141(4) 0.6718(4) 0.0010(2) 0.0703(14) Uani 1 1 d . . . . .
H9A H 1.5453 0.7085 -0.0441 0.084 Uiso 1 1 calc R . . . .
C10A C 1.5735(5) 0.5838(5) 0.0368(3) 0.0894(18) Uani 1 1 d . . . . .
H10A H 1.6461 0.5587 0.0173 0.107 Uiso 1 1 calc R . . . .
C11A C 1.5299(5) 0.5276(5) 0.1032(3) 0.096(2) Uani 1 1 d . . . . .
H11A H 1.5722 0.4638 0.1284 0.115 Uiso 1 1 calc R . . . .
C12A C 1.4276(5) 0.5642(4) 0.1313(2) 0.0768(16) Uani 1 1 d . . . . .
H12A H 1.4001 0.5263 0.1771 0.092 Uiso 1 1 calc R . . . .
C13A C 1.3604(4) 0.6560(4) 0.0955(2) 0.0594(12) Uani 1 1 d . . . . .
C14A C 0.9884(5) 1.0555(4) -0.0341(3) 0.0851(17) Uani 1 1 d . . . . .
C15A C 0.9639(7) 1.1715(6) -0.1465(4) 0.140(3) Uani 1 1 d . . . . .
H15A H 0.9773 1.2392 -0.1455 0.168 Uiso 1 1 calc R . . . .
H15B H 0.8842 1.1726 -0.1352 0.168 Uiso 1 1 calc R . . . .
C16A C 1.0077(12) 1.1507(14) -0.2166(6) 0.291(10) Uani 1 1 d . . . . .
H16A H 1.0727 1.1815 -0.2368 0.436 Uiso 1 1 calc GR . . . .
H16B H 0.9515 1.1821 -0.2486 0.436 Uiso 1 1 calc GR . . . .
H16C H 1.0278 1.0747 -0.2104 0.436 Uiso 1 1 calc GR . . . .
C17A C 1.2032(4) 0.6392(4) 0.1960(2) 0.0547(12) Uani 1 1 d . . . . .
C18A C 1.1638(3) 0.5501(3) 0.2058(2) 0.0503(11) Uani 1 1 d . . . . .
C19A C 1.1310(4) 0.4272(4) 0.1508(3) 0.0623(13) Uani 1 1 d . . . . .
C20A C 1.0807(4) 0.3717(4) 0.2196(2) 0.0607(13) Uani 1 1 d . . . . .
C21A C 1.0718(4) 0.4099(4) 0.2765(2) 0.0599(13) Uani 1 1 d . . . . .
H21A H 1.0362 0.3752 0.3207 0.072 Uiso 1 1 calc R . . . .
C22A C 1.1124(3) 0.4974(3) 0.2728(2) 0.0536(12) Uani 1 1 d . . . . .
C23A C 1.1053(4) 0.5373(4) 0.3288(2) 0.0659(14) Uani 1 1 d . . . . .
H23A H 1.0716 0.5030 0.3739 0.079 Uiso 1 1 calc R . . . .
C24A C 1.1451(4) 0.6256(4) 0.3223(2) 0.0614(13) Uani 1 1 d . . . . .
C25A C 1.1366(5) 0.6668(5) 0.3801(2) 0.0776(16) Uani 1 1 d . . . . .
H25A H 1.1032 0.6324 0.4251 0.093 Uiso 1 1 calc R . . . .
C26A C 1.1742(5) 0.7530(5) 0.3730(3) 0.0865(17) Uani 1 1 d . . . . .
H26A H 1.1675 0.7803 0.4121 0.104 Uiso 1 1 calc R . . . .
C27A C 1.2244(6) 0.8022(5) 0.3052(3) 0.0893(18) Uani 1 1 d . . . . .
H27A H 1.2530 0.8623 0.3001 0.107 Uiso 1 1 calc R . . . .
C28A C 1.2334(5) 0.7685(4) 0.2484(3) 0.0753(15) Uani 1 1 d . . . . .
H28A H 1.2665 0.8056 0.2041 0.090 Uiso 1 1 calc R . . . .
C29A C 1.1943(4) 0.6783(3) 0.2533(2) 0.0582(12) Uani 1 1 d . . . . .
C30A C 1.0346(5) 0.2780(5) 0.2297(3) 0.0809(18) Uani 1 1 d . . . . .
C31A C 1.0066(13) 0.1509(9) 0.1837(6) 0.219(6) Uani 1 1 d . . . . .
H31A H 0.9317 0.1666 0.2087 0.263 Uiso 1 1 calc R . . . .
H31B H 0.9999 0.1529 0.1349 0.263 Uiso 1 1 calc R . . . .
C32A C 1.0515(9) 0.0653(10) 0.2131(6) 0.187(2) Uani 1 1 d . . . . .
H32A H 1.1245 0.0481 0.1873 0.281 Uiso 1 1 calc GR . . . .
H32B H 1.0083 0.0142 0.2148 0.281 Uiso 1 1 calc GR . . . .
H32C H 1.0586 0.0630 0.2614 0.281 Uiso 1 1 calc GR . . . .
O1B O 0.7719(3) 0.4491(2) 0.26186(14) 0.0607(8) Uani 1 1 d . . . . .
O2B O 0.7471(3) 0.3598(3) 0.19546(16) 0.0794(10) Uani 1 1 d . . . . .
O3B O 0.8899(5) 0.5437(4) 0.01291(19) 0.1310(19) Uani 1 1 d . . . . .
O4B O 0.8823(4) 0.3798(4) 0.0693(2) 0.1117(15) Uani 1 1 d . . . . .
O5B O 0.9106(2) 0.3712(2) 0.43108(14) 0.0597(8) Uani 1 1 d . . . . .
O6B O 1.0784(3) 0.2904(3) 0.45276(18) 0.0938(13) Uani 1 1 d . . . . .
O7B O 1.1023(4) 0.1272(4) 0.5767(2) 0.1181(17) Uani 1 1 d . . . . .
O8B O 0.9590(3) 0.0553(3) 0.6130(2) 0.1009(14) Uani 1 1 d . . . . .
C1B C 0.7882(3) 0.5402(3) 0.3388(2) 0.0488(10) Uani 1 1 d . . . . .
C2B C 0.8048(3) 0.5318(3) 0.2717(2) 0.0499(10) Uani 1 1 d . . . . .
C3B C 0.7864(4) 0.4301(4) 0.1971(2) 0.0597(12) Uani 1 1 d . . . . .
C4B C 0.8432(4) 0.4990(4) 0.1374(2) 0.0647(13) Uani 1 1 d . . . . .
C5B C 0.8684(4) 0.5822(4) 0.1459(2) 0.0637(13) Uani 1 1 d . . . . .
H5B H 0.9007 0.6289 0.1059 0.076 Uiso 1 1 calc R . . . .
C6B C 0.8486(4) 0.6042(3) 0.2130(2) 0.0563(12) Uani 1 1 d . . . . .
C7B C 0.8760(4) 0.6886(4) 0.2237(2) 0.0623(13) Uani 1 1 d . . . . .
H7B H 0.9061 0.7385 0.1847 0.075 Uiso 1 1 calc R . . . .
C8B C 0.8598(4) 0.7012(3) 0.2911(2) 0.0608(12) Uani 1 1 d . . . . .
C9B C 0.8853(5) 0.7913(4) 0.3035(3) 0.0788(15) Uani 1 1 d . . . . .
H9B H 0.9136 0.8424 0.2646 0.095 Uiso 1 1 calc R . . . .
C10B C 0.8699(6) 0.8038(5) 0.3681(4) 0.101(2) Uani 1 1 d . . . . .
H10B H 0.8863 0.8641 0.3745 0.121 Uiso 1 1 calc R . . . .
C11B C 0.8295(5) 0.7287(5) 0.4274(3) 0.0927(19) Uani 1 1 d . . . . .
H11B H 0.8207 0.7372 0.4736 0.111 Uiso 1 1 calc R . . . .
C12B C 0.8030(5) 0.6435(4) 0.4176(3) 0.0788(15) Uani 1 1 d . . . . .
H12B H 0.7742 0.5938 0.4572 0.095 Uiso 1 1 calc R . . . .
C13B C 0.8178(4) 0.6281(3) 0.3493(2) 0.0558(11) Uani 1 1 d . . . . .
C14B C 0.8722(5) 0.4775(6) 0.0674(3) 0.0827(17) Uani 1 1 d . . . . .
C15B C 0.9145(7) 0.3531(8) 0.0029(4) 0.134(3) Uani 1 1 d . . . . .
H15C H 0.8773 0.4102 -0.0343 0.161 Uiso 1 1 calc R . . . .
H15D H 0.8890 0.2884 0.0073 0.161 Uiso 1 1 calc R . . . .
C16B C 1.0351(9) 0.3360(10) -0.0201(5) 0.181(4) Uani 1 1 d . . . . .
H16D H 1.0539 0.2959 -0.0552 0.271 Uiso 1 1 calc GR . . . .
H16E H 1.0739 0.2968 0.0210 0.271 Uiso 1 1 calc GR . . . .
H16F H 1.0569 0.4040 -0.0412 0.271 Uiso 1 1 calc GR . . . .
C17B C 0.7371(3) 0.4628(3) 0.39903(19) 0.0477(10) Uani 1 1 d . . . . .
C18B C 0.7993(4) 0.3811(3) 0.44280(19) 0.0507(11) Uani 1 1 d . . . . .
C19B C 0.9819(4) 0.2920(4) 0.4716(2) 0.0630(13) Uani 1 1 d . . . . .
C20B C 0.9337(4) 0.2157(4) 0.5305(2) 0.0605(12) Uani 1 1 d . . . . .
C21B C 0.8258(4) 0.2247(3) 0.5424(2) 0.0568(12) Uani 1 1 d . . . . .
H21B H 0.7956 0.1744 0.5809 0.068 Uiso 1 1 calc R . . . .
C22B C 0.7529(4) 0.3063(3) 0.49982(19) 0.0472(10) Uani 1 1 d . . . . .
C23B C 0.6404(4) 0.3162(4) 0.5111(2) 0.0579(12) Uani 1 1 d . . . . .
H23B H 0.6083 0.2657 0.5483 0.069 Uiso 1 1 calc R . . . .
C24B C 0.5737(3) 0.3988(3) 0.4689(2) 0.0509(11) Uani 1 1 d . . . . .
C25B C 0.4573(4) 0.4111(4) 0.4824(2) 0.0719(14) Uani 1 1 d . . . . .
H25B H 0.4244 0.3621 0.5203 0.086 Uiso 1 1 calc R . . . .
C26B C 0.3929(5) 0.4947(5) 0.4400(3) 0.0844(17) Uani 1 1 d . . . . .
H26B H 0.3153 0.5038 0.4492 0.101 Uiso 1 1 calc R . . . .
C27B C 0.4406(5) 0.5654(4) 0.3842(3) 0.0809(16) Uani 1 1 d . . . . .
H27B H 0.3952 0.6218 0.3548 0.097 Uiso 1 1 calc R . . . .
C28B C 0.5508(4) 0.5556(4) 0.3705(2) 0.0662(13) Uani 1 1 d . . . . .
H28B H 0.5811 0.6062 0.3323 0.079 Uiso 1 1 calc R . . . .
C29B C 0.6213(4) 0.4730(3) 0.4112(2) 0.0534(11) Uani 1 1 d . . . . .
C30B C 1.0076(5) 0.1301(4) 0.5753(3) 0.0740(15) Uani 1 1 d . . . . .
C31B C 1.0243(5) -0.0343(5) 0.6609(4) 0.114(2) Uani 1 1 d . . . . .
H31C H 1.0823 -0.0749 0.6334 0.137 Uiso 1 1 calc R . . . .
H31D H 1.0592 -0.0093 0.6907 0.137 Uiso 1 1 calc R . . . .
C32B C 0.9469(8) -0.0991(9) 0.7047(6) 0.187(2) Uani 1 1 d . . . . .
H32D H 0.9507 -0.1575 0.6852 0.281 Uiso 1 1 calc GR . . . .
H32E H 0.8723 -0.0563 0.7051 0.281 Uiso 1 1 calc GR . . . .
H32F H 0.9657 -0.1268 0.7531 0.281 Uiso 1 1 calc GR . . . .
O1C O 0.5237(3) 0.7939(2) 0.81561(14) 0.0633(9) Uani 1 1 d . . . . .
O2C O 0.5352(4) 0.9135(3) 0.8635(2) 0.1123(16) Uani 1 1 d . . . . .
O3C O 0.6870(4) 1.0803(4) 0.6727(3) 0.1227(17) Uani 1 1 d . . . . .
O4C O 0.6226(5) 1.0764(4) 0.7816(3) 0.132(2) Uani 1 1 d . . . . .
O5C O 0.2910(3) 0.7303(2) 0.82943(14) 0.0637(9) Uani 1 1 d . . . . .
O6C O 0.1456(3) 0.8552(3) 0.81390(19) 0.0955(13) Uani 1 1 d . . . . .
O7C O -0.0058(4) 0.7439(4) 1.0123(2) 0.1131(15) Uani 1 1 d . . . . .
O8C O -0.0451(4) 0.8091(5) 0.9031(3) 0.1273(18) Uani 1 1 d . . . . .
C1C C 0.5024(4) 0.6605(4) 0.7711(2) 0.0575(12) Uani 1 1 d . . . . .
C2C C 0.5399(4) 0.7514(4) 0.7603(2) 0.0516(11) Uani 1 1 d . . . . .
C3C C 0.5553(4) 0.8855(4) 0.8106(2) 0.0645(13) Uani 1 1 d . . . . .
C4C C 0.6081(4) 0.9385(3) 0.7418(2) 0.0573(12) Uani 1 1 d . . . . .
C5C C 0.6276(4) 0.8952(4) 0.6895(2) 0.0627(13) Uani 1 1 d . . . . .
H5C H 0.6666 0.9282 0.6461 0.075 Uiso 1 1 calc R . . . .
C6C C 0.5932(4) 0.8005(4) 0.6941(2) 0.0541(11) Uani 1 1 d . . . . .
C7C C 0.6108(4) 0.7588(4) 0.6392(2) 0.0656(13) Uani 1 1 d . . . . .
H7C H 0.6488 0.7913 0.5952 0.079 Uiso 1 1 calc R . . . .
C8C C 0.5736(4) 0.6686(4) 0.6468(3) 0.0697(14) Uani 1 1 d . . . . .
C9C C 0.5872(6) 0.6250(6) 0.5885(3) 0.0934(18) Uani 1 1 d . . . . .
H9C H 0.6248 0.6565 0.5441 0.112 Uiso 1 1 calc R . . . .
C10C C 0.5472(8) 0.5405(7) 0.5962(4) 0.124(3) Uani 1 1 d . . . . .
H10C H 0.5553 0.5145 0.5563 0.149 Uiso 1 1 calc R . . . .
C11C C 0.4940(6) 0.4885(6) 0.6601(4) 0.107(2) Uani 1 1 d . . . . .
H11C H 0.4676 0.4275 0.6641 0.129 Uiso 1 1 calc R . . . .
C12C C 0.4807(5) 0.5281(5) 0.7180(3) 0.0883(17) Uani 1 1 d . . . . .
H12C H 0.4450 0.4935 0.7621 0.106 Uiso 1 1 calc R . . . .
C13C C 0.5185(4) 0.6173(4) 0.7124(2) 0.0605(12) Uani 1 1 d . . . . .
C14C C 0.6442(5) 1.0376(4) 0.7289(3) 0.0762(16) Uani 1 1 d . . . . .
C15C C 0.6536(11) 1.1806(7) 0.7699(6) 0.191(5) Uani 1 1 d . . . . .
H15E H 0.7340 1.1726 0.7569 0.229 Uiso 1 1 calc R . . . .
H15F H 0.6184 1.2327 0.7298 0.229 Uiso 1 1 calc R . . . .
C16C C 0.6252(16) 1.2152(10) 0.8242(8) 0.289(10) Uani 1 1 d . . . . .
H16G H 0.6545 1.2784 0.8157 0.434 Uiso 1 1 calc GR . . . .
H16H H 0.6543 1.1614 0.8652 0.434 Uiso 1 1 calc GR . . . .
H16I H 0.5450 1.2325 0.8336 0.434 Uiso 1 1 calc GR . . . .
C17C C 0.4546(4) 0.6053(4) 0.8416(2) 0.0594(12) Uani 1 1 d . . . . .
C18C C 0.3503(4) 0.6386(3) 0.8688(2) 0.0558(12) Uani 1 1 d . . . . .
C19C C 0.1849(4) 0.7743(4) 0.8520(2) 0.0646(13) Uani 1 1 d . . . . .
C20C C 0.1328(4) 0.7170(4) 0.9210(2) 0.0647(13) Uani 1 1 d . . . . .
C21C C 0.1908(4) 0.6280(4) 0.9581(2) 0.0713(15) Uani 1 1 d . . . . .
H21C H 0.1567 0.5919 1.0024 0.086 Uiso 1 1 calc R . . . .
C22C C 0.3014(4) 0.5839(4) 0.9349(2) 0.0674(14) Uani 1 1 d . . . . .
C23C C 0.3608(5) 0.4936(4) 0.9720(3) 0.0801(17) Uani 1 1 d . . . . .
H23C H 0.3268 0.4553 1.0155 0.096 Uiso 1 1 calc R . . . .
C24C C 0.4693(5) 0.4545(4) 0.9492(3) 0.0796(16) Uani 1 1 d . . . . .
C25C C 0.5347(7) 0.3615(5) 0.9869(3) 0.103(2) Uani 1 1 d . . . . .
H25C H 0.5027 0.3206 1.0301 0.124 Uiso 1 1 calc R . . . .
C26C C 0.6382(7) 0.3296(6) 0.9642(4) 0.120(3) Uani 1 1 d . . . . .
H26C H 0.6800 0.2677 0.9916 0.144 Uiso 1 1 calc R . . . .
C27C C 0.6862(7) 0.3852(5) 0.9009(3) 0.114(2) Uani 1 1 d . . . . .
H27C H 0.7611 0.3610 0.8850 0.137 Uiso 1 1 calc R . . . .
C28C C 0.6282(5) 0.4745(5) 0.8605(3) 0.0862(17) Uani 1 1 d . . . . .
H28C H 0.6629 0.5116 0.8169 0.103 Uiso 1 1 calc R . . . .
C29C C 0.5176(5) 0.5123(4) 0.8829(3) 0.0693(14) Uani 1 1 d . . . . .
C30C C 0.0229(5) 0.7572(5) 0.9496(3) 0.0857(17) Uani 1 1 d . . . . .
C31C C -0.1651(12) 0.8289(11) 0.9312(7) 0.294(11) Uani 1 1 d D . . . .
H31E H -0.2021 0.7786 0.9232 0.353 Uiso 1 1 calc R . . . .
H31F H -0.1758 0.8229 0.9825 0.353 Uiso 1 1 calc R . . . .
C32C C -0.1990(9) 0.9149(9) 0.8988(6) 0.187(2) Uani 1 1 d D . . . .
H32G H -0.1392 0.9432 0.8655 0.281 Uiso 1 1 calc GR . . . .
H32H H -0.2297 0.9587 0.9313 0.281 Uiso 1 1 calc GR . . . .
H32I H -0.2563 0.9147 0.8726 0.281 Uiso 1 1 calc GR . . . .
O1D O 0.4502(2) 0.1358(2) 0.59730(14) 0.0614(8) Uani 1 1 d . . . . .
O2D O 0.4402(3) 0.2454(3) 0.65842(17) 0.0869(12) Uani 1 1 d . . . . .
O3D O 0.2895(6) 0.0568(5) 0.8350(2) 0.184(3) Uani 1 1 d . . . . .
O4D O 0.3191(6) 0.2126(6) 0.7863(3) 0.164(3) Uani 1 1 d . . . . .
O5D O 0.6951(2) -0.0220(2) 0.51088(14) 0.0593(8) Uani 1 1 d . . . . .
O6D O 0.8347(3) -0.1347(3) 0.55521(19) 0.0874(12) Uani 1 1 d . . . . .
O7D O 1.0446(4) -0.1065(4) 0.4922(3) 0.1299(18) Uani 1 1 d . . . . .
O8D O 1.0492(3) 0.0523(4) 0.4281(2) 0.1183(16) Uani 1 1 d . . . . .
C1D C 0.4672(4) 0.0267(3) 0.5243(2) 0.0521(11) Uani 1 1 d . . . . .
C2D C 0.4268(4) 0.0489(3) 0.5873(2) 0.0553(12) Uani 1 1 d . . . . .
C3D C 0.4167(4) 0.1669(4) 0.6580(2) 0.0676(14) Uani 1 1 d . . . . .
C4D C 0.3511(4) 0.1013(5) 0.7148(2) 0.0710(15) Uani 1 1 d . . . . .
C5D C 0.3271(4) 0.0170(5) 0.7065(3) 0.0759(16) Uani 1 1 d . . . . .
H5D H 0.2870 -0.0251 0.7450 0.091 Uiso 1 1 calc R . . . .
C6D C 0.3592(3) -0.0133(4) 0.6414(2) 0.0584(12) Uani 1 1 d . . . . .
C7D C 0.3353(4) -0.0949(4) 0.6302(3) 0.0704(15) Uani 1 1 d . . . . .
H7D H 0.2933 -0.1372 0.6672 0.085 Uiso 1 1 calc R . . . .
C8D C 0.3695(4) -0.1222(4) 0.5652(3) 0.0690(14) Uani 1 1 d . . . . .
C9D C 0.3422(5) -0.2050(4) 0.5517(4) 0.0878(18) Uani 1 1 d . . . . .
H9D H 0.2967 -0.2459 0.5870 0.105 Uiso 1 1 calc R . . . .
C10D C 0.3785(6) -0.2294(5) 0.4897(4) 0.102(2) Uani 1 1 d . . . . .
H10D H 0.3551 -0.2847 0.4813 0.123 Uiso 1 1 calc R . . . .
C11D C 0.4503(6) -0.1745(5) 0.4376(3) 0.0945(19) Uani 1 1 d . . . . .
H11D H 0.4793 -0.1943 0.3952 0.113 Uiso 1 1 calc R . . . .
C12D C 0.4778(5) -0.0899(4) 0.4501(3) 0.0791(16) Uani 1 1 d . . . . .
H12D H 0.5242 -0.0505 0.4145 0.095 Uiso 1 1 calc R . . . .
C13D C 0.4404(4) -0.0615(4) 0.5116(3) 0.0635(13) Uani 1 1 d . . . . .
C14D C 0.3153(6) 0.1218(7) 0.7854(3) 0.101(2) Uani 1 1 d . . . . .
C15D C 0.2880(12) 0.2292(10) 0.8590(6) 0.230(7) Uani 1 1 d . . . . .
H15G H 0.2113 0.2217 0.8773 0.276 Uiso 1 1 calc R . . . .
H15H H 0.3368 0.1775 0.8922 0.276 Uiso 1 1 calc R . . . .
C16D C 0.2997(15) 0.3313(14) 0.8510(8) 0.313(11) Uani 1 1 d . . . . .
H16J H 0.3777 0.3342 0.8408 0.470 Uiso 1 1 calc GR . . . .
H16K H 0.2683 0.3512 0.8949 0.470 Uiso 1 1 calc GR . . . .
H16L H 0.2613 0.3801 0.8119 0.470 Uiso 1 1 calc GR . . . .
C17D C 0.5366(4) 0.0935(3) 0.4681(2) 0.0509(11) Uani 1 1 d . . . . .
C18D C 0.6473(4) 0.0681(3) 0.46298(19) 0.0501(11) Uani 1 1 d . . . . .
C19D C 0.8079(4) -0.0560(4) 0.5116(2) 0.0623(13) Uani 1 1 d . . . . .
C20D C 0.8762(4) 0.0107(4) 0.4607(2) 0.0537(11) Uani 1 1 d . . . . .
C21D C 0.8308(4) 0.0973(4) 0.4129(2) 0.0586(12) Uani 1 1 d . . . . .
H21D H 0.8774 0.1391 0.3795 0.070 Uiso 1 1 calc R . . . .
C22D C 0.7167(3) 0.1276(3) 0.41082(19) 0.0493(11) Uani 1 1 d . . . . .
C23D C 0.6683(4) 0.2151(3) 0.3625(2) 0.0556(12) Uani 1 1 d . . . . .
H23D H 0.7130 0.2563 0.3268 0.067 Uiso 1 1 calc R . . . .
C24D C 0.5537(4) 0.2443(4) 0.3654(2) 0.0569(11) Uani 1 1 d . . . . .
C25D C 0.5033(4) 0.3355(4) 0.3171(2) 0.0763(15) Uani 1 1 d . . . . .
H25D H 0.5473 0.3769 0.2809 0.092 Uiso 1 1 calc R . . . .
C26D C 0.3946(5) 0.3637(5) 0.3223(3) 0.098(2) Uani 1 1 d . . . . .
H26D H 0.3621 0.4251 0.2892 0.118 Uiso 1 1 calc R . . . .
C27D C 0.3258(5) 0.3049(5) 0.3756(3) 0.0870(17) Uani 1 1 d . . . . .
H27D H 0.2483 0.3265 0.3781 0.104 Uiso 1 1 calc R . . . .
C28D C 0.3713(4) 0.2182(4) 0.4227(2) 0.0676(14) Uani 1 1 d . . . . .
H28D H 0.3251 0.1796 0.4590 0.081 Uiso 1 1 calc R . . . .
C29D C 0.4874(4) 0.1829(4) 0.4196(2) 0.0537(11) Uani 1 1 d . . . . .
C30D C 0.9977(4) -0.0218(5) 0.4627(2) 0.0696(14) Uani 1 1 d . . . . .
C31D C 1.1663(5) 0.0303(6) 0.4257(4) 0.125(3) Uani 1 1 d . . . . .
H31G H 1.1951 -0.0464 0.4354 0.150 Uiso 1 1 calc R . . . .
H31H H 1.1859 0.0545 0.4625 0.150 Uiso 1 1 calc R . . . .
C32D C 1.2146(9) 0.0837(9) 0.3565(5) 0.187(2) Uani 1 1 d . . . . .
H32J H 1.1824 0.0715 0.3199 0.281 Uiso 1 1 calc GR . . . .
H32K H 1.2940 0.0566 0.3510 0.281 Uiso 1 1 calc GR . . . .
H32L H 1.2001 0.1593 0.3516 0.281 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.361(6) . ?
O1A C3A 1.383(6) . ?
O2A C3A 1.199(6) . ?
O3A C14A 1.177(7) . ?
O4A C14A 1.257(7) . ?
O4A C15A 1.430(7) . ?
O5A C18A 1.365(5) . ?
O5A C19A 1.381(6) . ?
O6A C19A 1.177(6) . ?
O7A C30A 1.222(7) . ?
O8A C30A 1.279(7) . ?
O8A C31A 1.455(10) . ?
C1A C2A 1.379(6) . ?
C1A C13A 1.396(6) . ?
C1A C17A 1.506(5) . ?
C2A C6A 1.425(5) . ?
C3A C4A 1.460(6) . ?
C4A C5A 1.329(7) . ?
C4A C14A 1.481(7) . ?
C5A C6A 1.449(6) . ?
C6A C7A 1.380(6) . ?
C7A C8A 1.385(6) . ?
C8A C9A 1.423(7) . ?
C8A C13A 1.430(5) . ?
C9A C10A 1.325(7) . ?
C10A C11A 1.399(7) . ?
C11A C12A 1.348(8) . ?
C12A C13A 1.402(6) . ?
C15A C16A 1.491(13) . ?
C17A C18A 1.376(6) . ?
C17A C29A 1.386(6) . ?
C18A C22A 1.428(5) . ?
C19A C20A 1.461(6) . ?
C20A C21A 1.371(7) . ?
C20A C30A 1.481(7) . ?
C21A C22A 1.395(7) . ?
C22A C23A 1.373(6) . ?
C23A C24A 1.384(7) . ?
C24A C25A 1.413(7) . ?
C24A C29A 1.445(6) . ?
C25A C26A 1.338(8) . ?
C26A C27A 1.418(8) . ?
C27A C28A 1.330(7) . ?
C28A C29A 1.413(7) . ?
C31A C32A 1.188(13) . ?
O1B C2B 1.380(5) . ?
O1B C3B 1.370(5) . ?
O2B C3B 1.201(5) . ?
O3B C14B 1.207(6) . ?
O4B C14B 1.300(7) . ?
O4B C15B 1.444(8) . ?
O5B C18B 1.366(5) . ?
O5B C19B 1.380(5) . ?
O6B C19B 1.206(5) . ?
O7B C30B 1.198(6) . ?
O8B C30B 1.286(6) . ?
O8B C31B 1.477(6) . ?
C1B C2B 1.357(6) . ?
C1B C13B 1.431(6) . ?
C1B C17B 1.497(5) . ?
C2B C6B 1.404(5) . ?
C3B C4B 1.463(6) . ?
C4B C5B 1.324(7) . ?
C4B C14B 1.479(7) . ?
C5B C6B 1.431(6) . ?
C6B C7B 1.373(6) . ?
C7B C8B 1.384(6) . ?
C8B C9B 1.453(7) . ?
C8B C13B 1.394(6) . ?
C9B C10B 1.328(8) . ?
C10B C11B 1.414(8) . ?
C11B C12B 1.371(7) . ?
C12B C13B 1.417(6) . ?
C15B C16B 1.491(11) . ?
C17B C18B 1.365(6) . ?
C17B C29B 1.420(6) . ?
C18B C22B 1.418(5) . ?
C19B C20B 1.459(6) . ?
C20B C21B 1.325(6) . ?
C20B C30B 1.478(7) . ?
C21B C22B 1.426(6) . ?
C22B C23B 1.381(6) . ?
C23B C24B 1.385(6) . ?
C24B C25B 1.426(6) . ?
C24B C29B 1.427(5) . ?
C25B C26B 1.378(7) . ?
C26B C27B 1.382(7) . ?
C27B C28B 1.353(7) . ?
C28B C29B 1.397(6) . ?
C31B C32B 1.462(10) . ?
O1C C2C 1.363(5) . ?
O1C C3C 1.379(5) . ?
O2C C3C 1.198(6) . ?
O3C C14C 1.190(6) . ?
O4C C14C 1.279(7) . ?
O4C C15C 1.511(8) . ?
O5C C18C 1.381(5) . ?
O5C C19C 1.380(6) . ?
O6C C19C 1.186(5) . ?
O7C C30C 1.207(7) . ?
O8C C30C 1.310(7) . ?
O8C C31C 1.505(13) . ?
C1C C2C 1.382(6) . ?
C1C C13C 1.433(6) . ?
C1C C17C 1.472(6) . ?
C2C C6C 1.411(5) . ?
C3C C4C 1.461(6) . ?
C4C C5C 1.313(6) . ?
C4C C14C 1.472(7) . ?
C5C C6C 1.440(7) . ?
C6C C7C 1.349(6) . ?
C7C C8C 1.385(7) . ?
C8C C9C 1.433(7) . ?
C8C C13C 1.422(7) . ?
C9C C10C 1.331(9) . ?
C10C C11C 1.392(10) . ?
C11C C12C 1.392(8) . ?
C12C C13C 1.386(7) . ?
C15C C16C 1.272(14) . ?
C17C C18C 1.351(7) . ?
C17C C29C 1.427(7) . ?
C18C C22C 1.413(5) . ?
C19C C20C 1.480(6) . ?
C20C C21C 1.335(7) . ?
C20C C30C 1.440(8) . ?
C21C C22C 1.431(7) . ?
C22C C23C 1.353(7) . ?
C23C C24C 1.388(8) . ?
C24C C25C 1.414(8) . ?
C24C C29C 1.428(6) . ?
C25C C26C 1.313(9) . ?
C26C C27C 1.374(9) . ?
C27C C28C 1.364(8) . ?
C28C C29C 1.404(8) . ?
C31C C32C 1.171(11) . ?
O1D C2D 1.376(5) . ?
O1D C3D 1.368(6) . ?
O2D C3D 1.187(6) . ?
O3D C14D 1.164(7) . ?
O4D C14D 1.261(8) . ?
O4D C15D 1.504(10) . ?
O5D C18D 1.389(5) . ?
O5D C19D 1.392(5) . ?
O6D C19D 1.178(5) . ?
O7D C30D 1.189(6) . ?
O8D C30D 1.285(6) . ?
O8D C31D 1.436(7) . ?
C1D C2D 1.362(6) . ?
C1D C13D 1.437(7) . ?
C1D C17D 1.502(5) . ?
C2D C6D 1.437(5) . ?
C3D C4D 1.471(6) . ?
C4D C5D 1.330(8) . ?
C4D C14D 1.490(8) . ?
C5D C6D 1.442(7) . ?
C6D C7D 1.320(7) . ?
C7D C8D 1.423(7) . ?
C8D C9D 1.379(8) . ?
C8D C13D 1.448(6) . ?
C9D C10D 1.351(9) . ?
C10D C11D 1.403(9) . ?
C11D C12D 1.392(8) . ?
C12D C13D 1.368(7) . ?
C15D C16D 1.399(14) . ?
C17D C18D 1.352(6) . ?
C17D C29D 1.395(6) . ?
C18D C22D 1.416(5) . ?
C19D C20D 1.448(6) . ?
C20D C21D 1.351(6) . ?
C20D C30D 1.500(7) . ?
C21D C22D 1.409(6) . ?
C22D C23D 1.375(6) . ?
C23D C24D 1.404(6) . ?
C24D C25D 1.413(6) . ?
C24D C29D 1.422(5) . ?
C25D C26D 1.330(7) . ?
C26D C27D 1.416(7) . ?
C27D C28D 1.345(6) . ?
C28D C29D 1.427(6) . ?
C31D C32D 1.449(10) . ?

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
C2A O1A C3A 123.5(3) . . ?
C14A O4A C15A 121.5(6) . . ?
C18A O5A C19A 124.6(3) . . ?
C30A O8A C31A 116.9(7) . . ?
C2A C1A C13A 119.7(3) . . ?
C2A C1A C17A 118.2(4) . . ?
C13A C1A C17A 122.1(4) . . ?
O1A C2A C1A 119.3(3) . . ?
O1A C2A C6A 119.8(4) . . ?
C1A C2A C6A 120.8(4) . . ?
O1A C3A C4A 116.7(5) . . ?
O2A C3A O1A 115.8(4) . . ?
O2A C3A C4A 127.5(5) . . ?
C3A C4A C14A 118.3(5) . . ?
C5A C4A C3A 121.2(5) . . ?
C5A C4A C14A 120.5(4) . . ?
C4A C5A C6A 121.2(4) . . ?
C2A C6A C5A 117.3(4) . . ?
C7A C6A C2A 119.4(4) . . ?
C7A C6A C5A 123.2(4) . . ?
C6A C7A C8A 120.5(4) . . ?
C7A C8A C9A 122.5(4) . . ?
C7A C8A C13A 120.0(4) . . ?
C9A C8A C13A 117.5(4) . . ?
C10A C9A C8A 122.3(4) . . ?
C9A C10A C11A 120.3(6) . . ?
C12A C11A C10A 119.7(5) . . ?
C11A C12A C13A 122.5(4) . . ?
C1A C13A C8A 119.5(4) . . ?
C1A C13A C12A 122.9(4) . . ?
C12A C13A C8A 117.6(4) . . ?
O3A C14A O4A 120.8(6) . . ?
O3A C14A C4A 125.4(6) . . ?
O4A C14A C4A 113.6(6) . . ?
O4A C15A C16A 103.0(7) . . ?
C18A C17A C1A 119.7(4) . . ?
C18A C17A C29A 119.0(3) . . ?
C29A C17A C1A 121.3(4) . . ?
O5A C18A C17A 118.7(3) . . ?
O5A C18A C22A 119.0(4) . . ?
C17A C18A C22A 122.2(4) . . ?
O5A C19A C20A 116.5(5) . . ?
O6A C19A O5A 116.3(4) . . ?
O6A C19A C20A 127.2(5) . . ?
C19A C20A C30A 122.4(5) . . ?
C21A C20A C19A 118.9(4) . . ?
C21A C20A C30A 118.7(4) . . ?
C20A C21A C22A 123.2(4) . . ?
C21A C22A C18A 117.7(4) . . ?
C23A C22A C18A 117.6(4) . . ?
C23A C22A C21A 124.6(4) . . ?
C22A C23A C24A 122.6(4) . . ?
C23A C24A C25A 122.3(4) . . ?
C23A C24A C29A 118.3(4) . . ?
C25A C24A C29A 119.5(5) . . ?
C26A C25A C24A 121.8(5) . . ?
C25A C26A C27A 117.9(6) . . ?
C28A C27A C26A 123.3(6) . . ?
C27A C28A C29A 120.7(5) . . ?
C17A C29A C24A 120.3(4) . . ?
C17A C29A C28A 122.9(4) . . ?
C28A C29A C24A 116.8(4) . . ?
O7A C30A O8A 123.8(6) . . ?
O7A C30A C20A 119.7(7) . . ?
O8A C30A C20A 116.5(5) . . ?
C32A C31A O8A 112.3(14) . . ?
C3B O1B C2B 122.7(3) . . ?
C14B O4B C15B 117.3(5) . . ?
C18B O5B C19B 123.8(3) . . ?
C30B O8B C31B 116.9(4) . . ?
C2B C1B C13B 117.3(3) . . ?
C2B C1B C17B 121.2(4) . . ?
C13B C1B C17B 121.4(4) . . ?
O1B C2B C6B 119.5(4) . . ?
C1B C2B O1B 116.8(3) . . ?
C1B C2B C6B 123.6(4) . . ?
O1B C3B C4B 117.5(4) . . ?
O2B C3B O1B 115.4(4) . . ?
O2B C3B C4B 127.0(5) . . ?
C3B C4B C14B 121.0(5) . . ?
C5B C4B C3B 119.6(4) . . ?
C5B C4B C14B 119.4(4) . . ?
C4B C5B C6B 122.3(4) . . ?
C2B C6B C5B 117.8(4) . . ?
C7B C6B C2B 118.6(4) . . ?
C7B C6B C5B 123.6(4) . . ?
C6B C7B C8B 120.0(4) . . ?
C7B C8B C9B 121.1(4) . . ?
C7B C8B C13B 121.1(4) . . ?
C13B C8B C9B 117.7(5) . . ?
C10B C9B C8B 121.4(5) . . ?
C9B C10B C11B 120.9(5) . . ?
C12B C11B C10B 119.2(6) . . ?
C11B C12B C13B 121.3(4) . . ?
C8B C13B C1B 119.3(4) . . ?
C8B C13B C12B 119.4(4) . . ?
C12B C13B C1B 121.2(4) . . ?
O3B C14B O4B 122.0(6) . . ?
O3B C14B C4B 123.3(6) . . ?
O4B C14B C4B 114.7(5) . . ?
O4B C15B C16B 113.8(6) . . ?
C18B C17B C1B 121.5(4) . . ?
C18B C17B C29B 118.6(3) . . ?
C29B C17B C1B 119.9(4) . . ?
O5B C18B C17B 118.6(3) . . ?
O5B C18B C22B 118.9(4) . . ?
C17B C18B C22B 122.5(4) . . ?
O5B C19B C20B 117.1(4) . . ?
O6B C19B O5B 116.3(3) . . ?
O6B C19B C20B 126.5(4) . . ?
C19B C20B C30B 118.5(4) . . ?
C21B C20B C19B 119.5(4) . . ?
C21B C20B C30B 121.9(4) . . ?
C20B C21B C22B 123.0(4) . . ?
C18B C22B C21B 117.7(4) . . ?
C23B C22B C18B 118.6(4) . . ?
C23B C22B C21B 123.7(3) . . ?
C22B C23B C24B 120.9(3) . . ?
C23B C24B C25B 120.8(4) . . ?
C23B C24B C29B 120.0(4) . . ?
C25B C24B C29B 119.2(4) . . ?
C26B C25B C24B 119.6(4) . . ?
C25B C26B C27B 120.3(5) . . ?
C28B C27B C26B 121.2(5) . . ?
C27B C28B C29B 121.7(4) . . ?
C17B C29B C24B 119.3(4) . . ?
C28B C29B C17B 122.6(3) . . ?
C28B C29B C24B 118.0(4) . . ?
O7B C30B O8B 122.4(5) . . ?
O7B C30B C20B 125.7(5) . . ?
O8B C30B C20B 111.9(5) . . ?
C32B C31B O8B 105.9(6) . . ?
C2C O1C C3C 123.3(3) . . ?
C14C O4C C15C 117.1(6) . . ?
C19C O5C C18C 123.3(3) . . ?
C30C O8C C31C 116.7(6) . . ?
C2C C1C C13C 117.8(4) . . ?
C2C C1C C17C 121.3(4) . . ?
C13C C1C C17C 120.7(4) . . ?
O1C C2C C1C 118.3(3) . . ?
O1C C2C C6C 120.0(4) . . ?
C1C C2C C6C 121.7(4) . . ?
O1C C3C C4C 117.2(4) . . ?
O2C C3C O1C 115.8(4) . . ?
O2C C3C C4C 127.0(4) . . ?
C3C C4C C14C 122.7(5) . . ?
C5C C4C C3C 119.3(4) . . ?
C5C C4C C14C 117.9(4) . . ?
C4C C5C C6C 123.6(4) . . ?
C2C C6C C5C 116.4(4) . . ?
C7C C6C C2C 120.7(4) . . ?
C7C C6C C5C 122.9(4) . . ?
C6C C7C C8C 120.0(4) . . ?
C7C C8C C9C 121.2(5) . . ?
C7C C8C C13C 121.0(4) . . ?
C13C C8C C9C 117.7(5) . . ?
C10C C9C C8C 120.3(6) . . ?
C9C C10C C11C 123.0(6) . . ?
C12C C11C C10C 118.2(6) . . ?
C13C C12C C11C 121.2(6) . . ?
C8C C13C C1C 118.7(4) . . ?
C12C C13C C1C 121.6(4) . . ?
C12C C13C C8C 119.7(5) . . ?
O3C C14C O4C 122.5(6) . . ?
O3C C14C C4C 122.2(6) . . ?
O4C C14C C4C 115.2(4) . . ?
C16C C15C O4C 112.8(9) . . ?
C18C C17C C1C 121.9(4) . . ?
C18C C17C C29C 117.9(4) . . ?
C29C C17C C1C 120.2(5) . . ?
O5C C18C C22C 119.8(4) . . ?
C17C C18C O5C 117.6(3) . . ?
C17C C18C C22C 122.6(4) . . ?
O5C C19C C20C 117.2(4) . . ?
O6C C19C O5C 115.9(4) . . ?
O6C C19C C20C 126.9(5) . . ?
C21C C20C C19C 118.8(5) . . ?
C21C C20C C30C 119.8(4) . . ?
C30C C20C C19C 121.4(5) . . ?
C20C C21C C22C 123.6(4) . . ?
C18C C22C C21C 117.2(4) . . ?
C23C C22C C18C 118.7(5) . . ?
C23C C22C C21C 124.1(4) . . ?
C22C C23C C24C 122.8(4) . . ?
C23C C24C C25C 124.6(5) . . ?
C23C C24C C29C 117.5(5) . . ?
C25C C24C C29C 118.0(6) . . ?
C26C C25C C24C 122.3(6) . . ?
C25C C26C C27C 120.4(6) . . ?
C28C C27C C26C 121.0(7) . . ?
C27C C28C C29C 120.7(6) . . ?
C17C C29C C24C 120.4(5) . . ?
C28C C29C C17C 122.0(4) . . ?
C28C C29C C24C 117.6(5) . . ?
O7C C30C O8C 121.6(6) . . ?
O7C C30C C20C 122.7(7) . . ?
O8C C30C C20C 115.7(5) . . ?
C32C C31C O8C 104.0(11) . . ?
C3D O1D C2D 124.3(3) . . ?
C14D O4D C15D 113.1(6) . . ?
C18D O5D C19D 123.7(3) . . ?
C30D O8D C31D 118.2(5) . . ?
C2D C1D C13D 118.7(4) . . ?
C2D C1D C17D 121.2(4) . . ?
C13D C1D C17D 120.0(4) . . ?
O1D C2D C6D 120.1(4) . . ?
C1D C2D O1D 117.7(3) . . ?
C1D C2D C6D 122.2(4) . . ?
O1D C3D C4D 115.9(5) . . ?
O2D C3D O1D 116.9(4) . . ?
O2D C3D C4D 127.1(5) . . ?
C3D C4D C14D 121.7(5) . . ?
C5D C4D C3D 121.0(5) . . ?
C5D C4D C14D 117.2(4) . . ?
C4D C5D C6D 122.8(4) . . ?
C2D C6D C5D 115.7(4) . . ?
C7D C6D C2D 119.3(5) . . ?
C7D C6D C5D 124.9(4) . . ?
C6D C7D C8D 122.9(4) . . ?
C7D C8D C13D 117.6(4) . . ?
C9D C8D C7D 123.7(5) . . ?
C9D C8D C13D 118.7(6) . . ?
C10D C9D C8D 121.7(6) . . ?
C9D C10D C11D 121.0(6) . . ?
C12D C11D C10D 117.9(6) . . ?
C13D C12D C11D 122.5(5) . . ?
C1D C13D C8D 119.2(5) . . ?
C12D C13D C1D 122.7(4) . . ?
C12D C13D C8D 118.1(5) . . ?
O3D C14D O4D 124.4(7) . . ?
O3D C14D C4D 121.2(8) . . ?
O4D C14D C4D 114.3(5) . . ?
C16D C15D O4D 105.8(9) . . ?
C18D C17D C1D 120.9(4) . . ?
C18D C17D C29D 118.8(3) . . ?
C29D C17D C1D 120.2(4) . . ?
O5D C18D C22D 118.4(4) . . ?
C17D C18D O5D 118.2(3) . . ?
C17D C18D C22D 123.4(4) . . ?
O5D C19D C20D 116.4(4) . . ?
O6D C19D O5D 114.9(4) . . ?
O6D C19D C20D 128.6(5) . . ?
C19D C20D C30D 117.4(4) . . ?
C21D C20D C19D 120.4(4) . . ?
C21D C20D C30D 122.2(4) . . ?
C20D C21D C22D 122.3(4) . . ?
C21D C22D C18D 118.6(4) . . ?
C23D C22D C18D 117.8(4) . . ?
C23D C22D C21D 123.5(3) . . ?
C22D C23D C24D 120.8(3) . . ?
C23D C24D C25D 121.2(4) . . ?
C23D C24D C29D 119.2(4) . . ?
C25D C24D C29D 119.6(4) . . ?
C26D C25D C24D 120.2(4) . . ?
C25D C26D C27D 121.9(5) . . ?
C28D C27D C26D 119.3(5) . . ?
C27D C28D C29D 121.6(4) . . ?
C17D C29D C24D 119.9(4) . . ?
C17D C29D C28D 122.7(3) . . ?
C24D C29D C28D 117.4(4) . . ?
O7D C30D O8D 121.7(5) . . ?
O7D C30D C20D 125.3(5) . . ?
O8D C30D C20D 113.1(5) . . ?
O8D C31D C32D 109.4(6) . . ?

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
O1A C2A C6A C5A -4.7(6) . . . . ?
O1A C2A C6A C7A 177.6(4) . . . . ?
O1A C3A C4A C5A -0.1(8) . . . . ?
O1A C3A C4A C14A 178.0(5) . . . . ?
O2A C3A C4A C5A 178.9(6) . . . . ?
O2A C3A C4A C14A -2.9(9) . . . . ?
O5A C18A C22A C21A 1.3(6) . . . . ?
O5A C18A C22A C23A -177.9(4) . . . . ?
O5A C19A C20A C21A 1.6(6) . . . . ?
O5A C19A C20A C30A 178.9(4) . . . . ?
O6A C19A C20A C21A -179.8(5) . . . . ?
O6A C19A C20A C30A -2.4(8) . . . . ?
C1A C2A C6A C5A 177.6(4) . . . . ?
C1A C2A C6A C7A -0.1(7) . . . . ?
C1A C17A C18A O5A -1.6(6) . . . . ?
C1A C17A C18A C22A -178.0(4) . . . . ?
C1A C17A C29A C24A 179.5(4) . . . . ?
C1A C17A C29A C28A -1.6(7) . . . . ?
C2A O1A C3A O2A 177.5(5) . . . . ?
C2A O1A C3A C4A -3.3(7) . . . . ?
C2A C1A C13A C8A 0.8(7) . . . . ?
C2A C1A C13A C12A -179.5(5) . . . . ?
C2A C1A C17A C18A 103.1(5) . . . . ?
C2A C1A C17A C29A -76.0(6) . . . . ?
C2A C6A C7A C8A -0.2(7) . . . . ?
C3A O1A C2A C1A -176.5(4) . . . . ?
C3A O1A C2A C6A 5.8(7) . . . . ?
C3A C4A C5A C6A 0.9(8) . . . . ?
C3A C4A C14A O3A 18.4(11) . . . . ?
C3A C4A C14A O4A -166.2(6) . . . . ?
C4A C5A C6A C2A 1.4(7) . . . . ?
C4A C5A C6A C7A 179.1(5) . . . . ?
C5A C4A C14A O3A -163.5(8) . . . . ?
C5A C4A C14A O4A 12.0(9) . . . . ?
C5A C6A C7A C8A -177.8(4) . . . . ?
C6A C7A C8A C9A 178.9(5) . . . . ?
C6A C7A C8A C13A 0.8(7) . . . . ?
C7A C8A C9A C10A -178.3(5) . . . . ?
C7A C8A C13A C1A -1.1(7) . . . . ?
C7A C8A C13A C12A 179.2(5) . . . . ?
C8A C9A C10A C11A 0.2(10) . . . . ?
C9A C8A C13A C1A -179.3(5) . . . . ?
C9A C8A C13A C12A 1.0(7) . . . . ?
C9A C10A C11A C12A -1.1(10) . . . . ?
C10A C11A C12A C13A 2.0(10) . . . . ?
C11A C12A C13A C1A 178.4(6) . . . . ?
C11A C12A C13A C8A -2.0(9) . . . . ?
C13A C1A C2A O1A -177.9(4) . . . . ?
C13A C1A C2A C6A -0.2(7) . . . . ?
C13A C1A C17A C18A -78.9(6) . . . . ?
C13A C1A C17A C29A 102.0(6) . . . . ?
C13A C8A C9A C10A -0.2(8) . . . . ?
C14A O4A C15A C16A -156.5(11) . . . . ?
C14A C4A C5A C6A -177.2(5) . . . . ?
C15A O4A C14A O3A -4.9(13) . . . . ?
C15A O4A C14A C4A 179.4(7) . . . . ?
C17A C1A C2A O1A 0.2(6) . . . . ?
C17A C1A C2A C6A 177.9(4) . . . . ?
C17A C1A C13A C8A -177.2(4) . . . . ?
C17A C1A C13A C12A 2.5(8) . . . . ?
C17A C18A C22A C21A 177.7(4) . . . . ?
C17A C18A C22A C23A -1.4(6) . . . . ?
C18A O5A C19A O6A -177.9(4) . . . . ?
C18A O5A C19A C20A 0.9(6) . . . . ?
C18A C17A C29A C24A 0.4(7) . . . . ?
C18A C17A C29A C28A 179.3(4) . . . . ?
C18A C22A C23A C24A 0.3(7) . . . . ?
C19A O5A C18A C17A -178.9(4) . . . . ?
C19A O5A C18A C22A -2.3(6) . . . . ?
C19A C20A C21A C22A -2.6(7) . . . . ?
C19A C20A C30A O7A -159.8(5) . . . . ?
C19A C20A C30A O8A 17.8(8) . . . . ?
C20A C21A C22A C18A 1.2(6) . . . . ?
C20A C21A C22A C23A -179.7(4) . . . . ?
C21A C20A C30A O7A 17.5(7) . . . . ?
C21A C20A C30A O8A -164.8(5) . . . . ?
C21A C22A C23A C24A -178.8(4) . . . . ?
C22A C23A C24A C25A 179.4(4) . . . . ?
C22A C23A C24A C29A 1.1(7) . . . . ?
C23A C24A C25A C26A -179.2(5) . . . . ?
C23A C24A C29A C17A -1.5(7) . . . . ?
C23A C24A C29A C28A 179.6(4) . . . . ?
C24A C25A C26A C27A -0.5(9) . . . . ?
C25A C24A C29A C17A -179.8(4) . . . . ?
C25A C24A C29A C28A 1.2(7) . . . . ?
C25A C26A C27A C28A 1.6(9) . . . . ?
C26A C27A C28A C29A -1.3(9) . . . . ?
C27A C28A C29A C17A -179.1(5) . . . . ?
C27A C28A C29A C24A -0.1(8) . . . . ?
C29A C17A C18A O5A 177.5(4) . . . . ?
C29A C17A C18A C22A 1.1(6) . . . . ?
C29A C24A C25A C26A -0.9(8) . . . . ?
C30A O8A C31A C32A -94.9(13) . . . . ?
C30A C20A C21A C22A 179.9(4) . . . . ?
C31A O8A C30A O7A 8.0(11) . . . . ?
C31A O8A C30A C20A -169.5(7) . . . . ?
O1B C2B C6B C5B -6.7(6) . . . . ?
O1B C2B C6B C7B 177.0(4) . . . . ?
O1B C3B C4B C5B -6.7(7) . . . . ?
O1B C3B C4B C14B 173.7(4) . . . . ?
O2B C3B C4B C5B 170.5(5) . . . . ?
O2B C3B C4B C14B -9.1(8) . . . . ?
O5B C18B C22B C21B 0.4(6) . . . . ?
O5B C18B C22B C23B -179.5(4) . . . . ?
O5B C19B C20B C21B 0.4(7) . . . . ?
O5B C19B C20B C30B -179.7(4) . . . . ?
O6B C19B C20B C21B -176.1(5) . . . . ?
O6B C19B C20B C30B 3.8(9) . . . . ?
C1B C2B C6B C5B 176.0(4) . . . . ?
C1B C2B C6B C7B -0.3(7) . . . . ?
C1B C17B C18B O5B 0.5(6) . . . . ?
C1B C17B C18B C22B -179.5(4) . . . . ?
C1B C17B C29B C24B -179.9(4) . . . . ?
C1B C17B C29B C28B -2.3(7) . . . . ?
C2B O1B C3B O2B -175.1(4) . . . . ?
C2B O1B C3B C4B 2.5(6) . . . . ?
C2B C1B C13B C8B 1.2(6) . . . . ?
C2B C1B C13B C12B 179.7(4) . . . . ?
C2B C1B C17B C18B 98.6(5) . . . . ?
C2B C1B C17B C29B -80.9(5) . . . . ?
C2B C6B C7B C8B -0.3(7) . . . . ?
C3B O1B C2B C1B -178.4(4) . . . . ?
C3B O1B C2B C6B 4.2(6) . . . . ?
C3B C4B C5B C6B 4.2(8) . . . . ?
C3B C4B C14B O3B 158.4(6) . . . . ?
C3B C4B C14B O4B -24.5(7) . . . . ?
C4B C5B C6B C2B 2.5(7) . . . . ?
C4B C5B C6B C7B 178.6(5) . . . . ?
C5B C4B C14B O3B -21.1(9) . . . . ?
C5B C4B C14B O4B 155.9(5) . . . . ?
C5B C6B C7B C8B -176.3(4) . . . . ?
C6B C7B C8B C9B -178.3(5) . . . . ?
C6B C7B C8B C13B 1.3(7) . . . . ?
C7B C8B C9B C10B 180.0(5) . . . . ?
C7B C8B C13B C1B -1.8(7) . . . . ?
C7B C8B C13B C12B 179.7(5) . . . . ?
C8B C9B C10B C11B 0.9(10) . . . . ?
C9B C8B C13B C1B 177.9(4) . . . . ?
C9B C8B C13B C12B -0.7(7) . . . . ?
C9B C10B C11B C12B -1.9(10) . . . . ?
C10B C11B C12B C13B 1.5(10) . . . . ?
C11B C12B C13B C1B -178.8(5) . . . . ?
C11B C12B C13B C8B -0.2(8) . . . . ?
C13B C1B C2B O1B -177.5(4) . . . . ?
C13B C1B C2B C6B -0.2(6) . . . . ?
C13B C1B C17B C18B -83.7(5) . . . . ?
C13B C1B C17B C29B 96.8(5) . . . . ?
C13B C8B C9B C10B 0.4(8) . . . . ?
C14B O4B C15B C16B 82.7(10) . . . . ?
C14B C4B C5B C6B -176.2(4) . . . . ?
C15B O4B C14B O3B -0.7(10) . . . . ?
C15B O4B C14B C4B -177.8(5) . . . . ?
C17B C1B C2B O1B 0.3(6) . . . . ?
C17B C1B C2B C6B 177.6(4) . . . . ?
C17B C1B C13B C8B -176.6(4) . . . . ?
C17B C1B C13B C12B 2.0(7) . . . . ?
C17B C18B C22B C21B -179.6(4) . . . . ?
C17B C18B C22B C23B 0.5(6) . . . . ?
C18B O5B C19B O6B 176.4(4) . . . . ?
C18B O5B C19B C20B -0.5(7) . . . . ?
C18B C17B C29B C24B 0.6(6) . . . . ?
C18B C17B C29B C28B 178.2(4) . . . . ?
C18B C22B C23B C24B -1.6(6) . . . . ?
C19B O5B C18B C17B -179.9(4) . . . . ?
C19B O5B C18B C22B 0.1(6) . . . . ?
C19B C20B C21B C22B 0.0(7) . . . . ?
C19B C20B C30B O7B 14.8(9) . . . . ?
C19B C20B C30B O8B -163.8(5) . . . . ?
C20B C21B C22B C18B -0.4(7) . . . . ?
C20B C21B C22B C23B 179.4(5) . . . . ?
C21B C20B C30B O7B -165.4(6) . . . . ?
C21B C20B C30B O8B 16.1(8) . . . . ?
C21B C22B C23B C24B 178.5(4) . . . . ?
C22B C23B C24B C25B -177.5(4) . . . . ?
C22B C23B C24B C29B 2.2(7) . . . . ?
C23B C24B C25B C26B 179.2(5) . . . . ?
C23B C24B C29B C17B -1.6(6) . . . . ?
C23B C24B C29B C28B -179.4(4) . . . . ?
C24B C25B C26B C27B 0.9(9) . . . . ?
C25B C24B C29B C17B 178.0(4) . . . . ?
C25B C24B C29B C28B 0.3(7) . . . . ?
C25B C26B C27B C28B -1.3(9) . . . . ?
C26B C27B C28B C29B 1.1(9) . . . . ?
C27B C28B C29B C17B -178.3(5) . . . . ?
C27B C28B C29B C24B -0.7(8) . . . . ?
C29B C17B C18B O5B -180.0(4) . . . . ?
C29B C17B C18B C22B 0.0(6) . . . . ?
C29B C24B C25B C26B -0.4(7) . . . . ?
C30B O8B C31B C32B 171.4(7) . . . . ?
C30B C20B C21B C22B -179.8(5) . . . . ?
C31B O8B C30B O7B 2.3(9) . . . . ?
C31B O8B C30B C20B -179.1(5) . . . . ?
O1C C2C C6C C5C -0.2(6) . . . . ?
O1C C2C C6C C7C 179.3(4) . . . . ?
O1C C3C C4C C5C -3.1(7) . . . . ?
O1C C3C C4C C14C 179.0(4) . . . . ?
O2C C3C C4C C5C 177.7(6) . . . . ?
O2C C3C C4C C14C -0.3(9) . . . . ?
O5C C18C C22C C21C -0.4(7) . . . . ?
O5C C18C C22C C23C 179.2(4) . . . . ?
O5C C19C C20C C21C 1.4(7) . . . . ?
O5C C19C C20C C30C 179.2(5) . . . . ?
O6C C19C C20C C21C -177.9(6) . . . . ?
O6C C19C C20C C30C -0.1(9) . . . . ?
C1C C2C C6C C5C 179.6(4) . . . . ?
C1C C2C C6C C7C -1.0(7) . . . . ?
C1C C17C C18C O5C -3.4(7) . . . . ?
C1C C17C C18C C22C 176.9(4) . . . . ?
C1C C17C C29C C24C -175.7(5) . . . . ?
C1C C17C C29C C28C 4.6(8) . . . . ?
C2C O1C C3C O2C 179.7(5) . . . . ?
C2C O1C C3C C4C 0.3(7) . . . . ?
C2C C1C C13C C8C 1.2(7) . . . . ?
C2C C1C C13C C12C -178.1(5) . . . . ?
C2C C1C C17C C18C 79.0(6) . . . . ?
C2C C1C C17C C29C -102.7(6) . . . . ?
C2C C6C C7C C8C 1.9(7) . . . . ?
C3C O1C C2C C1C -178.5(4) . . . . ?
C3C O1C C2C C6C 1.2(6) . . . . ?
C3C C4C C5C C6C 4.3(7) . . . . ?
C3C C4C C14C O3C -179.9(6) . . . . ?
C3C C4C C14C O4C -2.4(8) . . . . ?
C4C C5C C6C C2C -2.7(7) . . . . ?
C4C C5C C6C C7C 177.8(4) . . . . ?
C5C C4C C14C O3C 2.2(8) . . . . ?
C5C C4C C14C O4C 179.7(5) . . . . ?
C5C C6C C7C C8C -178.7(4) . . . . ?
C6C C7C C8C C9C 177.4(5) . . . . ?
C6C C7C C8C C13C -1.3(7) . . . . ?
C7C C8C C9C C10C -177.5(6) . . . . ?
C7C C8C C13C C1C -0.3(7) . . . . ?
C7C C8C C13C C12C 178.9(5) . . . . ?
C8C C9C C10C C11C -2.0(12) . . . . ?
C9C C8C C13C C1C -179.0(5) . . . . ?
C9C C8C C13C C12C 0.3(7) . . . . ?
C9C C10C C11C C12C 1.2(12) . . . . ?
C10C C11C C12C C13C 0.4(10) . . . . ?
C11C C12C C13C C1C 178.2(5) . . . . ?
C11C C12C C13C C8C -1.0(9) . . . . ?
C13C C1C C2C O1C 179.2(4) . . . . ?
C13C C1C C2C C6C -0.5(7) . . . . ?
C13C C1C C17C C18C -105.4(6) . . . . ?
C13C C1C C17C C29C 73.0(6) . . . . ?
C13C C8C C9C C10C 1.2(9) . . . . ?
C14C O4C C15C C16C 177.4(13) . . . . ?
C14C C4C C5C C6C -177.6(4) . . . . ?
C15C O4C C14C O3C 0.1(11) . . . . ?
C15C O4C C14C C4C -177.4(7) . . . . ?
C17C C1C C2C O1C -5.1(7) . . . . ?
C17C C1C C2C C6C 175.2(4) . . . . ?
C17C C1C C13C C8C -174.6(5) . . . . ?
C17C C1C C13C C12C 6.2(7) . . . . ?
C17C C18C C22C C21C 179.3(5) . . . . ?
C17C C18C C22C C23C -1.2(7) . . . . ?
C18C O5C C19C O6C 177.3(4) . . . . ?
C18C O5C C19C C20C -2.1(7) . . . . ?
C18C C17C C29C C24C 2.7(7) . . . . ?
C18C C17C C29C C28C -177.0(5) . . . . ?
C18C C22C C23C C24C 2.7(9) . . . . ?
C19C O5C C18C C17C -178.1(4) . . . . ?
C19C O5C C18C C22C 1.6(6) . . . . ?
C19C C20C C21C C22C -0.2(8) . . . . ?
C19C C20C C30C O7C -146.8(6) . . . . ?
C19C C20C C30C O8C 33.6(8) . . . . ?
C20C C21C C22C C18C -0.2(8) . . . . ?
C20C C21C C22C C23C -179.8(5) . . . . ?
C21C C20C C30C O7C 31.0(8) . . . . ?
C21C C20C C30C O8C -148.6(6) . . . . ?
C21C C22C C23C C24C -177.8(5) . . . . ?
C22C C23C C24C C25C 178.9(6) . . . . ?
C22C C23C C24C C29C -1.4(9) . . . . ?
C23C C24C C25C C26C -177.7(7) . . . . ?
C23C C24C C29C C17C -1.3(8) . . . . ?
C23C C24C C29C C28C 178.4(5) . . . . ?
C24C C25C C26C C27C -1.8(13) . . . . ?
C25C C24C C29C C17C 178.3(5) . . . . ?
C25C C24C C29C C28C -2.0(8) . . . . ?
C25C C26C C27C C28C 0.3(13) . . . . ?
C26C C27C C28C C29C 0.3(11) . . . . ?
C27C C28C C29C C17C -179.7(5) . . . . ?
C27C C28C C29C C24C 0.6(9) . . . . ?
C29C C17C C18C O5C 178.2(4) . . . . ?
C29C C17C C18C C22C -1.5(7) . . . . ?
C29C C24C C25C C26C 2.7(11) . . . . ?
C30C O8C C31C C32C 140.0(12) . . . . ?
C30C C20C C21C C22C -178.1(5) . . . . ?
C31C O8C C30C O7C -14.1(12) . . . . ?
C31C O8C C30C C20C 165.6(9) . . . . ?
O1D C2D C6D C5D -4.7(6) . . . . ?
O1D C2D C6D C7D 178.3(4) . . . . ?
O1D C3D C4D C5D 0.1(7) . . . . ?
O1D C3D C4D C14D 175.9(5) . . . . ?
O2D C3D C4D C5D 177.4(6) . . . . ?
O2D C3D C4D C14D -6.8(9) . . . . ?
O5D C18D C22D C21D -4.4(6) . . . . ?
O5D C18D C22D C23D 178.3(4) . . . . ?
O5D C19D C20D C21D -4.0(7) . . . . ?
O5D C19D C20D C30D 177.3(4) . . . . ?
O6D C19D C20D C21D 178.1(5) . . . . ?
O6D C19D C20D C30D -0.6(8) . . . . ?
C1D C2D C6D C5D 177.1(4) . . . . ?
C1D C2D C6D C7D 0.2(6) . . . . ?
C1D C17D C18D O5D 0.4(6) . . . . ?
C1D C17D C18D C22D 179.5(4) . . . . ?
C1D C17D C29D C24D -178.4(4) . . . . ?
C1D C17D C29D C28D 3.3(7) . . . . ?
C2D O1D C3D O2D -177.8(4) . . . . ?
C2D O1D C3D C4D -0.2(6) . . . . ?
C2D C1D C13D C8D 1.5(6) . . . . ?
C2D C1D C13D C12D -179.6(4) . . . . ?
C2D C1D C17D C18D 94.2(5) . . . . ?
C2D C1D C17D C29D -86.4(5) . . . . ?
C2D C6D C7D C8D -2.8(7) . . . . ?
C3D O1D C2D C1D -179.1(4) . . . . ?
C3D O1D C2D C6D 2.7(6) . . . . ?
C3D C4D C5D C6D -2.5(8) . . . . ?
C3D C4D C14D O3D -159.8(7) . . . . ?
C3D C4D C14D O4D 18.3(9) . . . . ?
C4D C5D C6D C2D 4.7(7) . . . . ?
C4D C5D C6D C7D -178.5(5) . . . . ?
C5D C4D C14D O3D 16.2(10) . . . . ?
C5D C4D C14D O4D -165.8(7) . . . . ?
C5D C6D C7D C8D -179.5(4) . . . . ?
C6D C7D C8D C9D -177.7(5) . . . . ?
C6D C7D C8D C13D 4.7(7) . . . . ?
C7D C8D C9D C10D -178.6(5) . . . . ?
C7D C8D C13D C1D -3.8(6) . . . . ?
C7D C8D C13D C12D 177.2(5) . . . . ?
C8D C9D C10D C11D 3.2(10) . . . . ?
C9D C8D C13D C1D 178.4(5) . . . . ?
C9D C8D C13D C12D -0.5(7) . . . . ?
C9D C10D C11D C12D -3.8(10) . . . . ?
C10D C11D C12D C13D 2.2(9) . . . . ?
C11D C12D C13D C1D -179.0(5) . . . . ?
C11D C12D C13D C8D -0.1(8) . . . . ?
C13D C1D C2D O1D -177.8(4) . . . . ?
C13D C1D C2D C6D 0.4(6) . . . . ?
C13D C1D C17D C18D -87.1(5) . . . . ?
C13D C1D C17D C29D 92.3(5) . . . . ?
C13D C8D C9D C10D -1.0(8) . . . . ?
C14D O4D C15D C16D 178.1(12) . . . . ?
C14D C4D C5D C6D -178.5(5) . . . . ?
C15D O4D C14D O3D 0.9(14) . . . . ?
C15D O4D C14D C4D -177.1(8) . . . . ?
C17D C1D C2D O1D 1.0(6) . . . . ?
C17D C1D C2D C6D 179.2(4) . . . . ?
C17D C1D C13D C8D -177.3(4) . . . . ?
C17D C1D C13D C12D 1.6(7) . . . . ?
C17D C18D C22D C21D 176.4(4) . . . . ?
C17D C18D C22D C23D -0.8(6) . . . . ?
C18D O5D C19D O6D -179.1(4) . . . . ?
C18D O5D C19D C20D 2.7(6) . . . . ?
C18D C17D C29D C24D 1.0(7) . . . . ?
C18D C17D C29D C28D -177.3(4) . . . . ?
C18D C22D C23D C24D 0.4(6) . . . . ?
C19D O5D C18D C17D -179.4(4) . . . . ?
C19D O5D C18D C22D 1.5(6) . . . . ?
C19D C20D C21D C22D 1.1(7) . . . . ?
C19D C20D C30D O7D 15.7(8) . . . . ?
C19D C20D C30D O8D -164.7(5) . . . . ?
C20D C21D C22D C18D 3.2(7) . . . . ?
C20D C21D C22D C23D -179.7(4) . . . . ?
C21D C20D C30D O7D -163.0(6) . . . . ?
C21D C20D C30D O8D 16.6(7) . . . . ?
C21D C22D C23D C24D -176.7(4) . . . . ?
C22D C23D C24D C25D 178.4(5) . . . . ?
C22D C23D C24D C29D 0.7(7) . . . . ?
C23D C24D C25D C26D -177.8(5) . . . . ?
C23D C24D C29D C17D -1.4(7) . . . . ?
C23D C24D C29D C28D 177.0(4) . . . . ?
C24D C25D C26D C27D 0.3(10) . . . . ?
C25D C24D C29D C17D -179.1(4) . . . . ?
C25D C24D C29D C28D -0.8(7) . . . . ?
C25D C26D C27D C28D 0.2(10) . . . . ?
C26D C27D C28D C29D -1.1(9) . . . . ?
C27D C28D C29D C17D 179.7(5) . . . . ?
C27D C28D C29D C24D 1.4(7) . . . . ?
C29D C17D C18D O5D -179.0(4) . . . . ?
C29D C17D C18D C22D 0.1(6) . . . . ?
C29D C24D C25D C26D 0.0(8) . . . . ?
C30D O8D C31D C32D 142.6(8) . . . . ?
C30D C20D C21D C22D 179.8(4) . . . . ?
C31D O8D C30D O7D 0.1(9) . . . . ?
C31D O8D C30D C20D -179.5(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
