# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1-I
_database_code_depnum_ccdc_archive 'CCDC 1042079'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'C-methyl tetramethoxy resorcinarene bis-crown-5'
_chemical_name_common            
;
C-methyl tetramethoxy resorcinarene bis-crown-5
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 O14'
_chemical_formula_sum            'C52 H68 O14'
_chemical_formula_weight         917.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.02090(10)
_cell_length_b                   16.0930(2)
_cell_length_c                   26.6261(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0740(10)
_cell_angle_gamma                90.00
_cell_volume                     4722.38(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10519
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.2974
_cell_measurement_theta_min      3.2061

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123.00(10)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   -2.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6959  125.0000 -180.0000 188

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   30.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6959   37.0000  120.0000 158

#__ type_ start__ end____ width___ exp.time_
  3 omega -124.00  -80.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega -114.00  -19.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -45.0000  -30.0000 190

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  176.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406   45.0000  -90.0000 172

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   91.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000    0.0000 118

#__ type_ start__ end____ width___ exp.time_
  7 omega   87.00  178.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406   30.0000 -180.0000 182

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00  122.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406 -125.0000  -30.0000 174

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   91.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000  150.0000 118

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  109.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -94.0000   30.0000 168

#__ type_ start__ end____ width___ exp.time_
 11 omega   95.00  176.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  125.0000   90.0000 162

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00  135.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -77.0000  120.0000 200
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28596
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         74.47
_reflns_number_total             9459
_reflns_number_gt                7976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0818P)²+2.1758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9459
_refine_ls_number_parameters     603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.77999(11) 0.26462(8) 0.85428(5) 0.0275(3) Uani 1 1 d . . .
O6 O 0.49091(12) 0.24251(8) 0.71815(5) 0.0325(3) Uani 1 1 d . . .
O11 O 1.29968(10) 0.11288(8) 0.83198(4) 0.0242(3) Uani 1 1 d . . .
O13 O 0.95761(10) 0.09467(8) 0.94620(4) 0.0247(3) Uani 1 1 d . . .
O18 O 0.84182(12) 0.31065(8) 0.61917(5) 0.0292(3) Uani 1 1 d . . .
O20 O 1.12606(12) 0.28996(8) 0.75836(5) 0.0308(3) Uani 1 1 d . . .
O25 O 0.36712(10) 0.06043(8) 0.62885(5) 0.0270(3) Uani 1 1 d . . .
O27 O 0.69917(11) 0.14136(9) 0.51941(4) 0.0295(3) Uani 1 1 d . . .
O39 O 0.90352(12) 0.37874(9) 0.91988(5) 0.0347(3) Uani 1 1 d . . .
O42 O 1.16870(12) 0.35263(9) 0.92741(5) 0.0330(3) Uani 1 1 d . . .
O45 O 1.41467(12) 0.30257(9) 0.88853(6) 0.0387(3) Uani 1 1 d . . .
O50 O 0.74067(13) 0.43500(9) 0.54756(5) 0.0366(3) Uani 1 1 d . . .
O53 O 0.49918(12) 0.34711(9) 0.53565(5) 0.0344(3) Uani 1 1 d . . .
O56 O 0.31960(11) 0.22374(8) 0.56234(5) 0.0317(3) Uani 1 1 d . . .
C1 C 0.57778(14) 0.12139(11) 0.75381(6) 0.0212(3) Uani 1 1 d . . .
C2 C 0.64868(14) 0.08613(11) 0.79192(6) 0.0204(3) Uani 1 1 d . . .
H2 H 0.6522 0.0285 0.7944 0.025 Uiso 1 1 calc R . .
C3 C 0.71442(14) 0.13372(10) 0.82637(6) 0.0200(3) Uani 1 1 d . . .
C4 C 0.71010(14) 0.22004(11) 0.82120(6) 0.0220(3) Uani 1 1 d . . .
C5 C 0.63686(15) 0.25726(11) 0.78498(6) 0.0249(3) Uani 1 1 d . . .
H5 H 0.6321 0.3148 0.7828 0.030 Uiso 1 1 calc R . .
C6 C 0.57086(14) 0.20755(11) 0.75213(6) 0.0234(3) Uani 1 1 d . . .
C7 C 0.78969(14) 0.09671(10) 0.86862(6) 0.0211(3) Uani 1 1 d . . .
H7 H 0.7732 0.1302 0.8986 0.025 Uiso 1 1 calc R . .
C8 C 0.92575(14) 0.10285(10) 0.85888(6) 0.0201(3) Uani 1 1 d . . .
C9 C 0.97384(14) 0.10979(10) 0.81091(6) 0.0214(3) Uani 1 1 d . . .
H9 H 0.9206 0.1104 0.7838 0.026 Uiso 1 1 calc R . .
C10 C 1.09786(14) 0.11586(10) 0.80129(6) 0.0209(3) Uani 1 1 d . . .
C11 C 1.17645(14) 0.11338(10) 0.84223(6) 0.0213(3) Uani 1 1 d . . .
C12 C 1.13242(15) 0.10701(10) 0.89119(6) 0.0224(3) Uani 1 1 d . . .
H12 H 1.1858 0.1063 0.9183 0.027 Uiso 1 1 calc R . .
C13 C 1.00813(15) 0.10169(10) 0.89914(6) 0.0209(3) Uani 1 1 d . . .
C14 C 1.14840(14) 0.12121(11) 0.74830(6) 0.0219(3) Uani 1 1 d . . .
H14 H 1.2262 0.1505 0.7504 0.026 Uiso 1 1 calc R . .
C15 C 1.06674(14) 0.17116(11) 0.71362(6) 0.0218(3) Uani 1 1 d . . .
C16 C 1.00059(14) 0.13600(11) 0.67413(6) 0.0210(3) Uani 1 1 d . . .
H16 H 1.0056 0.0789 0.6692 0.025 Uiso 1 1 calc R . .
C17 C 0.92737(14) 0.18241(11) 0.64174(6) 0.0216(3) Uani 1 1 d . . .
C18 C 0.91847(15) 0.26754(11) 0.65063(6) 0.0238(3) Uani 1 1 d . . .
C19 C 0.98466(16) 0.30547(11) 0.68887(7) 0.0262(4) Uani 1 1 d . . .
H19 H 0.9799 0.3626 0.6937 0.031 Uiso 1 1 calc R . .
C20 C 1.05797(15) 0.25692(11) 0.71977(6) 0.0238(3) Uani 1 1 d . . .
C21 C 0.86291(14) 0.14450(11) 0.59687(6) 0.0218(3) Uani 1 1 d . . .
H21 H 0.8657 0.1859 0.5699 0.026 Uiso 1 1 calc R . .
C22 C 0.72946(14) 0.12555(10) 0.60626(6) 0.0205(3) Uani 1 1 d . . .
C23 C 0.68316(14) 0.10760(10) 0.65348(6) 0.0207(3) Uani 1 1 d . . .
H23 H 0.7357 0.1087 0.6808 0.025 Uiso 1 1 calc R . .
C24 C 0.56142(14) 0.08801(10) 0.66194(6) 0.0206(3) Uani 1 1 d . . .
C25 C 0.48550(14) 0.08469(10) 0.61996(6) 0.0218(3) Uani 1 1 d . . .
C26 C 0.52833(15) 0.10196(11) 0.57196(6) 0.0237(3) Uani 1 1 d . . .
H26 H 0.4762 0.0996 0.5445 0.028 Uiso 1 1 calc R . .
C27 C 0.64943(15) 0.12270(11) 0.56541(6) 0.0229(3) Uani 1 1 d . . .
C28 C 0.51051(14) 0.07147(11) 0.71415(6) 0.0229(3) Uani 1 1 d . . .
H28 H 0.4265 0.0913 0.7141 0.027 Uiso 1 1 calc R . .
C29 C 0.75462(16) 0.00696(11) 0.88173(7) 0.0284(4) Uani 1 1 d . . .
H29A H 0.7969 -0.0100 0.9116 0.043 Uiso 1 1 calc R . .
H29B H 0.7763 -0.0291 0.8544 0.043 Uiso 1 1 calc R . .
H29C H 0.6687 0.0039 0.8874 0.043 Uiso 1 1 calc R . .
C30 C 1.17514(15) 0.03268(11) 0.72992(6) 0.0255(3) Uani 1 1 d . . .
H30A H 1.2098 0.0350 0.6969 0.038 Uiso 1 1 calc R . .
H30B H 1.1011 0.0013 0.7289 0.038 Uiso 1 1 calc R . .
H30C H 1.2313 0.0064 0.7525 0.038 Uiso 1 1 calc R . .
C31 C 0.92504(15) 0.06612(11) 0.57667(6) 0.0256(4) Uani 1 1 d . . .
H31A H 0.9135 0.0212 0.5999 0.038 Uiso 1 1 calc R . .
H31B H 1.0102 0.0765 0.5726 0.038 Uiso 1 1 calc R . .
H31C H 0.8903 0.0515 0.5448 0.038 Uiso 1 1 calc R . .
C32 C 0.50596(17) -0.02191(12) 0.72485(7) 0.0305(4) Uani 1 1 d . . .
H32A H 0.4689 -0.0312 0.7570 0.046 Uiso 1 1 calc R . .
H32B H 0.5869 -0.0439 0.7251 0.046 Uiso 1 1 calc R . .
H32C H 0.4593 -0.0491 0.6992 0.046 Uiso 1 1 calc R . .
C33 C 0.5423(2) 0.29729(13) 0.68211(8) 0.0374(4) Uani 1 1 d . . .
H33A H 0.5964 0.2669 0.6607 0.056 Uiso 1 1 calc R . .
H33B H 0.5864 0.3404 0.6991 0.056 Uiso 1 1 calc R . .
H33C H 0.4788 0.3216 0.6622 0.056 Uiso 1 1 calc R . .
C34 C 1.03643(17) 0.10242(13) 0.98839(7) 0.0312(4) Uani 1 1 d . . .
H34A H 1.0773 0.1551 0.9870 0.047 Uiso 1 1 calc R . .
H34B H 1.0953 0.0584 0.9878 0.047 Uiso 1 1 calc R . .
H34C H 0.9899 0.0990 1.0188 0.047 Uiso 1 1 calc R . .
C35 C 1.1402(2) 0.37696(13) 0.76061(8) 0.0406(5) Uani 1 1 d . . .
H35A H 1.1751 0.3965 0.7298 0.061 Uiso 1 1 calc R . .
H35B H 1.1927 0.3910 0.7881 0.061 Uiso 1 1 calc R . .
H35C H 1.0624 0.4026 0.7655 0.061 Uiso 1 1 calc R . .
C36 C 0.62120(18) 0.14090(16) 0.47703(7) 0.0405(5) Uani 1 1 d . . .
H36A H 0.6662 0.1566 0.4477 0.061 Uiso 1 1 calc R . .
H36B H 0.5562 0.1797 0.4822 0.061 Uiso 1 1 calc R . .
H36C H 0.5884 0.0862 0.4725 0.061 Uiso 1 1 calc R . .
C37 C 0.81185(19) 0.34744(12) 0.84002(8) 0.0351(4) Uani 1 1 d . . .
H37A H 0.7473 0.3857 0.8490 0.042 Uiso 1 1 calc R . .
H37B H 0.8246 0.3505 0.8040 0.042 Uiso 1 1 calc R . .
C38 C 0.92665(19) 0.36984(14) 0.86749(7) 0.0370(4) Uani 1 1 d . . .
H38A H 0.9869 0.3268 0.8623 0.044 Uiso 1 1 calc R . .
H38B H 0.9587 0.4215 0.8542 0.044 Uiso 1 1 calc R . .
C40 C 0.96407(18) 0.32056(12) 0.95108(7) 0.0325(4) Uani 1 1 d . . .
H40A H 0.9742 0.2689 0.9328 0.039 Uiso 1 1 calc R . .
H40B H 0.9140 0.3092 0.9802 0.039 Uiso 1 1 calc R . .
C41 C 1.08677(18) 0.35075(13) 0.96844(7) 0.0333(4) Uani 1 1 d . . .
H41A H 1.0791 0.4060 0.9827 0.040 Uiso 1 1 calc R . .
H41B H 1.1178 0.3140 0.9943 0.040 Uiso 1 1 calc R . .
C43 C 1.28298(17) 0.38652(12) 0.94169(7) 0.0324(4) Uani 1 1 d . . .
H43A H 1.3164 0.3550 0.9695 0.039 Uiso 1 1 calc R . .
H43B H 1.2726 0.4436 0.9526 0.039 Uiso 1 1 calc R . .
C44 C 1.36907(18) 0.38339(12) 0.89754(8) 0.0335(4) Uani 1 1 d . . .
H44A H 1.3271 0.4028 0.8677 0.040 Uiso 1 1 calc R . .
H44B H 1.4365 0.4207 0.9038 0.040 Uiso 1 1 calc R . .
C46 C 1.34311(16) 0.25524(13) 0.85424(7) 0.0316(4) Uani 1 1 d . . .
H46A H 1.3613 0.2711 0.8199 0.038 Uiso 1 1 calc R . .
H46B H 1.2574 0.2646 0.8603 0.038 Uiso 1 1 calc R . .
C47 C 1.37485(15) 0.16448(12) 0.86289(7) 0.0287(4) Uani 1 1 d . . .
H47A H 1.4595 0.1551 0.8548 0.034 Uiso 1 1 calc R . .
H47B H 1.3627 0.1505 0.8980 0.034 Uiso 1 1 calc R . .
C48 C 0.81647(17) 0.39626(11) 0.63052(7) 0.0310(4) Uani 1 1 d . . .
H48A H 0.8867 0.4304 0.6229 0.037 Uiso 1 1 calc R . .
H48B H 0.7978 0.4024 0.6659 0.037 Uiso 1 1 calc R . .
C49 C 0.70942(17) 0.42346(12) 0.59906(7) 0.0314(4) Uani 1 1 d . . .
H49A H 0.6459 0.3819 0.6014 0.038 Uiso 1 1 calc R . .
H49B H 0.6777 0.4752 0.6124 0.038 Uiso 1 1 calc R . .
C51 C 0.70804(18) 0.36776(14) 0.51529(7) 0.0353(4) Uani 1 1 d . . .
H51A H 0.7195 0.3159 0.5332 0.042 Uiso 1 1 calc R . .
H51B H 0.7622 0.3675 0.4866 0.042 Uiso 1 1 calc R . .
C52 C 0.57879(18) 0.37207(14) 0.49669(7) 0.0356(4) Uani 1 1 d . . .
H52A H 0.5598 0.4284 0.4864 0.043 Uiso 1 1 calc R . .
H52B H 0.5687 0.3359 0.4679 0.043 Uiso 1 1 calc R . .
C54 C 0.37539(16) 0.34863(12) 0.52149(7) 0.0308(4) Uani 1 1 d . . .
H54A H 0.3640 0.3178 0.4906 0.037 Uiso 1 1 calc R . .
H54B H 0.3494 0.4055 0.5159 0.037 Uiso 1 1 calc R . .
C55 C 0.30166(16) 0.31003(12) 0.56295(7) 0.0316(4) Uani 1 1 d . . .
H55A H 0.3266 0.3326 0.5951 0.038 Uiso 1 1 calc R . .
H55B H 0.2163 0.3225 0.5581 0.038 Uiso 1 1 calc R . .
C57 C 0.25142(17) 0.18215(13) 0.59998(7) 0.0333(4) Uani 1 1 d . . .
H57A H 0.1658 0.1941 0.5956 0.040 Uiso 1 1 calc R . .
H57B H 0.2758 0.2019 0.6329 0.040 Uiso 1 1 calc R . .
C58 C 0.27258(15) 0.08892(12) 0.59647(7) 0.0284(4) Uani 1 1 d . . .
H58A H 0.1980 0.0602 0.6050 0.034 Uiso 1 1 calc R . .
H58B H 0.2929 0.0748 0.5621 0.034 Uiso 1 1 calc R . .


_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
O4 C4 1.372(2) . ?
O4 C37 1.430(2) . ?
O6 C6 1.382(2) . ?
O6 C33 1.421(2) . ?
O11 C11 1.3857(19) . ?
O11 C47 1.432(2) . ?
O13 C13 1.3765(19) . ?
O13 C34 1.425(2) . ?
O18 C18 1.376(2) . ?
O18 C48 1.438(2) . ?
O20 C20 1.378(2) . ?
O20 C35 1.410(2) . ?
O25 C25 1.3825(19) . ?
O25 C58 1.4271(19) . ?
O27 C27 1.376(2) . ?
O27 C36 1.417(2) . ?
O39 C40 1.418(2) . ?
O39 C38 1.426(2) . ?
O42 C41 1.419(2) . ?
O42 C43 1.424(2) . ?
O45 C44 1.415(2) . ?
O45 C46 1.426(2) . ?
O50 C49 1.426(2) . ?
O50 C51 1.427(2) . ?
O53 C54 1.415(2) . ?
O53 C52 1.418(2) . ?
O56 C55 1.403(2) . ?
O56 C57 1.421(2) . ?
C1 C6 1.389(2) . ?
C1 C2 1.400(2) . ?
C1 C28 1.519(2) . ?
C2 C3 1.397(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(2) . ?
C3 C7 1.519(2) . ?
C4 C5 1.392(2) . ?
C5 C6 1.390(2) . ?
C5 H5 0.9300 . ?
C7 C8 1.525(2) . ?
C7 C29 1.535(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.388(2) . ?
C8 C13 1.404(2) . ?
C9 C10 1.394(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(2) . ?
C10 C14 1.520(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9300 . ?
C14 C15 1.519(2) . ?
C14 C30 1.535(2) . ?
C14 H14 0.9800 . ?
C15 C20 1.393(3) . ?
C15 C16 1.398(2) . ?
C16 C17 1.397(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(2) . ?
C17 C21 1.517(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.392(2) . ?
C19 H19 0.9300 . ?
C21 C22 1.523(2) . ?
C21 C31 1.533(2) . ?
C21 H21 0.9800 . ?
C22 C23 1.388(2) . ?
C22 C27 1.400(2) . ?
C23 C24 1.397(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(2) . ?
C24 C28 1.523(2) . ?
C25 C26 1.391(2) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9300 . ?
C28 C32 1.530(2) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.504(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C41 1.509(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 C44 1.512(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 C47 1.519(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.511(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 C52 1.509(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C54 C55 1.506(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 C58 1.521(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O4 C37 117.05(13) . . ?
C6 O6 C33 116.11(14) . . ?
C11 O11 C47 116.73(13) . . ?
C13 O13 C34 117.63(13) . . ?
C18 O18 C48 118.32(13) . . ?
C20 O20 C35 118.35(14) . . ?
C25 O25 C58 119.62(13) . . ?
C27 O27 C36 117.76(14) . . ?
C40 O39 C38 114.98(15) . . ?
C41 O42 C43 111.48(14) . . ?
C44 O45 C46 113.78(14) . . ?
C49 O50 C51 114.77(15) . . ?
C54 O53 C52 113.42(14) . . ?
C55 O56 C57 112.55(14) . . ?
C6 C1 C2 117.29(15) . . ?
C6 C1 C28 118.59(14) . . ?
C2 C1 C28 124.10(15) . . ?
C3 C2 C1 122.83(16) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 117.57(15) . . ?
C4 C3 C7 118.79(14) . . ?
C2 C3 C7 123.63(15) . . ?
O4 C4 C5 122.97(16) . . ?
O4 C4 C3 115.95(14) . . ?
C5 C4 C3 121.06(15) . . ?
C6 C5 C4 119.38(16) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
O6 C6 C1 117.54(15) . . ?
O6 C6 C5 120.69(16) . . ?
C1 C6 C5 121.69(15) . . ?
C3 C7 C8 112.63(13) . . ?
C3 C7 C29 113.57(14) . . ?
C8 C7 C29 110.33(14) . . ?
C3 C7 H7 106.6 . . ?
C8 C7 H7 106.6 . . ?
C29 C7 H7 106.6 . . ?
C9 C8 C13 117.15(14) . . ?
C9 C8 C7 122.57(14) . . ?
C13 C8 C7 120.28(14) . . ?
C8 C9 C10 123.38(15) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 117.60(15) . . ?
C11 C10 C14 120.01(14) . . ?
C9 C10 C14 122.34(14) . . ?
O11 C11 C10 117.07(14) . . ?
O11 C11 C12 121.72(14) . . ?
C10 C11 C12 121.12(15) . . ?
C13 C12 C11 119.42(15) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O13 C13 C12 122.96(14) . . ?
O13 C13 C8 115.73(14) . . ?
C12 C13 C8 121.31(15) . . ?
C15 C14 C10 112.13(13) . . ?
C15 C14 C30 114.29(14) . . ?
C10 C14 C30 108.31(14) . . ?
C15 C14 H14 107.3 . . ?
C10 C14 H14 107.3 . . ?
C30 C14 H14 107.3 . . ?
C20 C15 C16 116.94(15) . . ?
C20 C15 C14 119.61(14) . . ?
C16 C15 C14 123.43(15) . . ?
C17 C16 C15 123.24(16) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18 C17 C16 117.49(15) . . ?
C18 C17 C21 119.74(15) . . ?
C16 C17 C21 122.72(15) . . ?
O18 C18 C19 122.99(16) . . ?
O18 C18 C17 115.81(14) . . ?
C19 C18 C17 121.20(15) . . ?
C20 C19 C18 119.28(17) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
O20 C20 C19 122.62(16) . . ?
O20 C20 C15 115.59(15) . . ?
C19 C20 C15 121.80(15) . . ?
C17 C21 C22 113.73(13) . . ?
C17 C21 C31 113.47(13) . . ?
C22 C21 C31 108.95(13) . . ?
C17 C21 H21 106.7 . . ?
C22 C21 H21 106.7 . . ?
C31 C21 H21 106.7 . . ?
C23 C22 C27 117.70(15) . . ?
C23 C22 C21 123.14(14) . . ?
C27 C22 C21 119.11(14) . . ?
C22 C23 C24 123.20(15) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C23 117.01(15) . . ?
C25 C24 C28 120.19(14) . . ?
C23 C24 C28 122.80(14) . . ?
O25 C25 C26 122.35(14) . . ?
O25 C25 C24 116.00(14) . . ?
C26 C25 C24 121.61(15) . . ?
C27 C26 C25 119.43(15) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O27 C27 C26 123.30(15) . . ?
O27 C27 C22 115.66(14) . . ?
C26 C27 C22 121.03(15) . . ?
C1 C28 C24 111.22(13) . . ?
C1 C28 C32 113.95(14) . . ?
C24 C28 C32 110.71(14) . . ?
C1 C28 H28 106.8 . . ?
C24 C28 H28 106.8 . . ?
C32 C28 H28 106.8 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 107.51(15) . . ?
O4 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O4 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O39 C38 C37 110.39(17) . . ?
O39 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
O39 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O39 C40 C41 112.82(16) . . ?
O39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
O39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
O42 C41 C40 110.00(15) . . ?
O42 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
O42 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O42 C43 C44 109.59(15) . . ?
O42 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
O42 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
O45 C44 C43 112.69(17) . . ?
O45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
O45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
O45 C46 C47 106.82(15) . . ?
O45 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
O45 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O11 C47 C46 109.72(14) . . ?
O11 C47 H47A 109.7 . . ?
C46 C47 H47A 109.7 . . ?
O11 C47 H47B 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O18 C48 C49 108.23(14) . . ?
O18 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
O18 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O50 C49 C48 112.42(16) . . ?
O50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
O50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
O50 C51 C52 113.56(18) . . ?
O50 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
O50 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
O53 C52 C51 109.36(15) . . ?
O53 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
O53 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
O53 C54 C55 108.57(15) . . ?
O53 C54 H54A 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O53 C54 H54B 110.0 . . ?
C55 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
O56 C55 C54 108.89(16) . . ?
O56 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
O56 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
O56 C57 C58 109.88(15) . . ?
O56 C57 H57A 109.7 . . ?
C58 C57 H57A 109.7 . . ?
O56 C57 H57B 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O25 C58 C57 113.05(15) . . ?
O25 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
O25 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.2(2) . . . . ?
C28 C1 C2 C3 176.71(14) . . . . ?
C1 C2 C3 C4 -1.5(2) . . . . ?
C1 C2 C3 C7 178.67(14) . . . . ?
C37 O4 C4 C5 -22.5(2) . . . . ?
C37 O4 C4 C3 158.67(16) . . . . ?
C2 C3 C4 O4 -177.21(14) . . . . ?
C7 C3 C4 O4 2.7(2) . . . . ?
C2 C3 C4 C5 3.9(2) . . . . ?
C7 C3 C4 C5 -176.18(14) . . . . ?
O4 C4 C5 C6 178.57(15) . . . . ?
C3 C4 C5 C6 -2.7(2) . . . . ?
C33 O6 C6 C1 -121.45(18) . . . . ?
C33 O6 C6 C5 61.8(2) . . . . ?
C2 C1 C6 O6 -173.16(14) . . . . ?
C28 C1 C6 O6 7.8(2) . . . . ?
C2 C1 C6 C5 3.6(2) . . . . ?
C28 C1 C6 C5 -175.39(15) . . . . ?
C4 C5 C6 O6 175.41(15) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C3 C7 C8 -73.24(19) . . . . ?
C2 C3 C7 C8 106.63(17) . . . . ?
C4 C3 C7 C29 160.42(15) . . . . ?
C2 C3 C7 C29 -19.7(2) . . . . ?
C3 C7 C8 C9 -23.8(2) . . . . ?
C29 C7 C8 C9 104.24(18) . . . . ?
C3 C7 C8 C13 156.13(15) . . . . ?
C29 C7 C8 C13 -75.81(19) . . . . ?
C13 C8 C9 C10 -0.3(2) . . . . ?
C7 C8 C9 C10 179.69(15) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C10 C14 178.42(16) . . . . ?
C47 O11 C11 C10 137.62(16) . . . . ?
C47 O11 C11 C12 -45.9(2) . . . . ?
C9 C10 C11 O11 175.07(14) . . . . ?
C14 C10 C11 O11 -2.3(2) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C14 C10 C11 C12 -178.87(15) . . . . ?
O11 C11 C12 C13 -175.31(15) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C34 O13 C13 C12 7.0(2) . . . . ?
C34 O13 C13 C8 -173.25(15) . . . . ?
C11 C12 C13 O13 179.53(15) . . . . ?
C11 C12 C13 C8 -0.2(2) . . . . ?
C9 C8 C13 O13 -179.94(14) . . . . ?
C7 C8 C13 O13 0.1(2) . . . . ?
C9 C8 C13 C12 -0.2(2) . . . . ?
C7 C8 C13 C12 179.85(15) . . . . ?
C11 C10 C14 C15 -146.71(15) . . . . ?
C9 C10 C14 C15 36.0(2) . . . . ?
C11 C10 C14 C30 86.26(18) . . . . ?
C9 C10 C14 C30 -91.01(18) . . . . ?
C10 C14 C15 C20 70.81(19) . . . . ?
C30 C14 C15 C20 -165.44(15) . . . . ?
C10 C14 C15 C16 -110.94(17) . . . . ?
C30 C14 C15 C16 12.8(2) . . . . ?
C20 C15 C16 C17 -0.5(2) . . . . ?
C14 C15 C16 C17 -178.76(15) . . . . ?
C15 C16 C17 C18 -1.7(2) . . . . ?
C15 C16 C17 C21 175.68(14) . . . . ?
C48 O18 C18 C19 -8.6(2) . . . . ?
C48 O18 C18 C17 171.93(15) . . . . ?
C16 C17 C18 O18 -177.54(14) . . . . ?
C21 C17 C18 O18 5.0(2) . . . . ?
C16 C17 C18 C19 3.0(2) . . . . ?
C21 C17 C18 C19 -174.48(15) . . . . ?
O18 C18 C19 C20 178.49(16) . . . . ?
C17 C18 C19 C20 -2.1(3) . . . . ?
C35 O20 C20 C19 -12.4(3) . . . . ?
C35 O20 C20 C15 167.83(17) . . . . ?
C18 C19 C20 O20 180.00(15) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C16 C15 C20 O20 -178.75(14) . . . . ?
C14 C15 C20 O20 -0.4(2) . . . . ?
C16 C15 C20 C19 1.5(2) . . . . ?
C14 C15 C20 C19 179.82(15) . . . . ?
C18 C17 C21 C22 -82.85(19) . . . . ?
C16 C17 C21 C22 99.81(18) . . . . ?
C18 C17 C21 C31 151.87(15) . . . . ?
C16 C17 C21 C31 -25.5(2) . . . . ?
C17 C21 C22 C23 -27.9(2) . . . . ?
C31 C21 C22 C23 99.73(18) . . . . ?
C17 C21 C22 C27 154.66(15) . . . . ?
C31 C21 C22 C27 -77.68(19) . . . . ?
C27 C22 C23 C24 -0.8(2) . . . . ?
C21 C22 C23 C24 -178.20(15) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C22 C23 C24 C28 -177.72(15) . . . . ?
C58 O25 C25 C26 -30.1(2) . . . . ?
C58 O25 C25 C24 152.15(16) . . . . ?
C23 C24 C25 O25 176.33(14) . . . . ?
C28 C24 C25 O25 -4.2(2) . . . . ?
C23 C24 C25 C26 -1.4(2) . . . . ?
C28 C24 C25 C26 178.00(16) . . . . ?
O25 C25 C26 C27 -177.37(16) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C36 O27 C27 C26 1.4(3) . . . . ?
C36 O27 C27 C22 -178.78(17) . . . . ?
C25 C26 C27 O27 -179.44(16) . . . . ?
C25 C26 C27 C22 0.8(3) . . . . ?
C23 C22 C27 O27 179.67(15) . . . . ?
C21 C22 C27 O27 -2.8(2) . . . . ?
C23 C22 C27 C26 -0.5(2) . . . . ?
C21 C22 C27 C26 177.04(16) . . . . ?
C6 C1 C28 C24 64.15(19) . . . . ?
C2 C1 C28 C24 -114.77(17) . . . . ?
C6 C1 C28 C32 -169.86(15) . . . . ?
C2 C1 C28 C32 11.2(2) . . . . ?
C25 C24 C28 C1 -148.35(15) . . . . ?
C23 C24 C28 C1 31.1(2) . . . . ?
C25 C24 C28 C32 83.89(19) . . . . ?
C23 C24 C28 C32 -96.71(18) . . . . ?
C4 O4 C37 C38 -155.31(16) . . . . ?
C40 O39 C38 C37 116.14(18) . . . . ?
O4 C37 C38 O39 -69.4(2) . . . . ?
C38 O39 C40 C41 90.48(19) . . . . ?
C43 O42 C41 C40 175.78(16) . . . . ?
O39 C40 C41 O42 -69.9(2) . . . . ?
C41 O42 C43 C44 177.24(15) . . . . ?
C46 O45 C44 C43 90.88(19) . . . . ?
O42 C43 C44 O45 -75.86(19) . . . . ?
C44 O45 C46 C47 -159.98(16) . . . . ?
C11 O11 C47 C46 -65.18(19) . . . . ?
O45 C46 C47 O11 175.96(13) . . . . ?
C18 O18 C48 C49 -166.54(15) . . . . ?
C51 O50 C49 C48 100.31(18) . . . . ?
O18 C48 C49 O50 -73.88(19) . . . . ?
C49 O50 C51 C52 84.8(2) . . . . ?
C54 O53 C52 C51 -179.59(16) . . . . ?
O50 C51 C52 O53 -76.5(2) . . . . ?
C52 O53 C54 C55 172.27(17) . . . . ?
C57 O56 C55 C54 -179.07(15) . . . . ?
O53 C54 C55 O56 -73.62(19) . . . . ?
C55 O56 C57 C58 178.66(14) . . . . ?
C25 O25 C58 C57 -66.7(2) . . . . ?
O56 C57 C58 O25 93.84(18) . . . . ?


_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        74.47
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.056
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1-Propanol'
####################################################################### 
# 
# 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_1-II
_database_code_depnum_ccdc_archive 'CCDC 1042080'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            
;             
C-methyl tetramethoxy resorcinarene bis-crown-5
;
_chemical_name_systematic        
'C-methyl tetramethoxy resorcinarene bis-crown-5'
_chemical_formula_moiety         'C52 H68 O14'
_chemical_formula_sum            'C52 H68 O14'
_chemical_formula_weight         917.06
_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'

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

_cell_length_a                   11.3557(13)
_cell_length_b                   13.324(2)
_cell_length_c                   16.537(3)
_cell_angle_alpha                108.171(8)
_cell_angle_beta                 94.406(8)
_cell_angle_gamma                92.266(7)
_cell_volume                     2365.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.90
_cell_measurement_theta_min      2.82
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo (Otwinowski, Majewski, Borek & Minor,2003) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11456
_diffrn_reflns_theta_full        66.90
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5613
_reflns_number_total             8121
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'COLLECT 2000'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0623P)²+1.5012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-O42 \\sim C41B-O42B
 with sigma of 0.02
 C40-C41 \\sim C40-C41B
 with sigma of 0.02
3. Rigid bond restraints
 C41, C41B, O42, O42B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C41 \\sim C41B \\sim O42 \\sim O42B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Others
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(O42B)=Sof(H43C)=
 Sof(H43D)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(O42)=Sof(H43A)=Sof(H43B)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C28(H28), C21(H21), C14(H14), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C40(H40C,H40D), C41(H41A,
 H41B), C41B(H41C,H41D), C43(H43A,H43B), C43(H43C,H43D), C44(H44A,H44B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B),
  C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C58(H58A,H58B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C23(H23), C26(H26), C16(H16), C19(H19), C9(H9), C12(H12)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O6 O 0.16811(15) 0.18539(14) 0.19543(11) 0.0357(4) Uani 1 d . . . .
O4 O 0.26218(15) 0.01474(14) -0.09522(11) 0.0325(4) Uani 1 d . . . .
O27 O 0.12921(18) 0.67307(14) 0.29706(13) 0.0445(5) Uani 1 d . . . .
O25 O -0.09396(15) 0.36002(14) 0.30875(11) 0.0333(4) Uani 1 d . . . .
O20 O 0.49289(15) 0.29814(14) -0.07800(11) 0.0352(4) Uani 1 d . . . .
O18 O 0.37811(16) 0.49675(14) 0.20121(11) 0.0371(4) Uani 1 d . . . .
O13 O 0.10623(17) -0.03747(14) -0.33449(12) 0.0422(5) Uani 1 d . . . .
O11 O 0.38596(16) 0.24517(14) -0.32809(11) 0.0358(4) Uani 1 d A . . .
C3 C 0.0812(2) 0.09274(18) -0.06929(16) 0.0276(6) Uani 1 d . . . .
C2 C 0.0070(2) 0.14747(18) -0.01001(16) 0.0273(6) Uani 1 d . . . .
H2 H -0.0675 0.1640 -0.0310 0.033 Uiso 1 calc . . R .
C1 C 0.0348(2) 0.17953(18) 0.07802(16) 0.0271(5) Uani 1 d . . . .
C6 C 0.1438(2) 0.15366(19) 0.10804(16) 0.0284(6) Uani 1 d . . . .
C5 C 0.2213(2) 0.09861(19) 0.05168(16) 0.0302(6) Uani 1 d . . . .
H5 H 0.2952 0.0813 0.0729 0.036 Uiso 1 calc . . R .
C4 C 0.1901(2) 0.06920(18) -0.03554(16) 0.0282(6) Uani 1 d . . . .
C28 C -0.0450(2) 0.24243(19) 0.14246(16) 0.0273(5) Uani 1 d . . . .
H28 H -0.0497 0.2074 0.1876 0.033 Uiso 1 calc . . R .
C24 C 0.0060(2) 0.35612(19) 0.18652(16) 0.0262(5) Uani 1 d . . . .
C23 C 0.0752(2) 0.40959(19) 0.14557(16) 0.0265(5) Uani 1 d . . . .
H23 H 0.0945 0.3724 0.0896 0.032 Uiso 1 calc . . R .
C22 C 0.1180(2) 0.51473(19) 0.18198(16) 0.0276(5) Uani 1 d . . . .
C27 C 0.0875(2) 0.5684(2) 0.26387(17) 0.0311(6) Uani 1 d . . . .
C26 C 0.0201(2) 0.5172(2) 0.30769(17) 0.0310(6) Uani 1 d . . . .
H26 H 0.0015 0.5539 0.3639 0.037 Uiso 1 calc . . R .
C25 C -0.0197(2) 0.41225(19) 0.26885(16) 0.0272(5) Uani 1 d . . . .
C21 C 0.1889(2) 0.5733(2) 0.13392(16) 0.0306(6) Uani 1 d . . . .
H21 H 0.2402 0.6306 0.1776 0.037 Uiso 1 calc . . R .
C17 C 0.2703(2) 0.50148(19) 0.07609(16) 0.0272(5) Uani 1 d . . . .
C16 C 0.2571(2) 0.47174(19) -0.01246(16) 0.0269(5) Uani 1 d . . . .
H16 H 0.1937 0.4981 -0.0390 0.032 Uiso 1 calc . . R .
C15 C 0.3318(2) 0.40523(18) -0.06459(15) 0.0254(5) Uani 1 d . . . .
C20 C 0.4232(2) 0.36599(19) -0.02412(16) 0.0285(6) Uani 1 d . . . .
C19 C 0.4404(2) 0.3948(2) 0.06436(17) 0.0316(6) Uani 1 d . . . .
H19 H 0.5035 0.3682 0.0911 0.038 Uiso 1 calc . . R .
C18 C 0.3652(2) 0.4623(2) 0.11328(16) 0.0292(6) Uani 1 d . . . .
C14 C 0.3199(2) 0.37638(19) -0.16109(16) 0.0277(5) Uani 1 d . . . .
H14 H 0.4010 0.3845 -0.1789 0.033 Uiso 1 calc . . R .
C10 C 0.2741(2) 0.26132(19) -0.20517(16) 0.0268(5) Uani 1 d . . . .
C9 C 0.1927(2) 0.21152(19) -0.16868(16) 0.0273(5) Uani 1 d . . . .
H9 H 0.1730 0.2485 -0.1128 0.033 Uiso 1 calc . . R .
C8 C 0.1388(2) 0.11113(19) -0.20922(16) 0.0282(6) Uani 1 d . . . .
C13 C 0.1653(2) 0.0601(2) -0.29297(17) 0.0318(6) Uani 1 d . . . .
C12 C 0.2491(2) 0.1051(2) -0.32983(17) 0.0337(6) Uani 1 d . . . .
H12 H 0.2692 0.0680 -0.3855 0.040 Uiso 1 calc . . R .
C11 C 0.3043(2) 0.2043(2) -0.28598(16) 0.0298(6) Uani 1 d . . . .
C7 C 0.0529(2) 0.0575(2) -0.16588(17) 0.0307(6) Uani 1 d . . . .
H7 H 0.0645 -0.0200 -0.1872 0.037 Uiso 1 calc . . R .
C32 C -0.1717(2) 0.2445(2) 0.10400(18) 0.0337(6) Uani 1 d . . . .
H32A H -0.2205 0.2795 0.1496 0.051 Uiso 1 calc . . GR .
H32B H -0.2046 0.1718 0.0752 0.051 Uiso 1 calc . . GR .
H32C H -0.1709 0.2834 0.0626 0.051 Uiso 1 calc . . GR .
C31 C 0.1030(2) 0.6270(2) 0.08751(18) 0.0373(7) Uani 1 d . . . .
H31A H 0.0508 0.5730 0.0443 0.056 Uiso 1 calc . . GR .
H31B H 0.1478 0.6691 0.0596 0.056 Uiso 1 calc . . GR .
H31C H 0.0554 0.6734 0.1288 0.056 Uiso 1 calc . . GR .
C30 C 0.2418(2) 0.4484(2) -0.19511(17) 0.0366(6) Uani 1 d . . . .
H30A H 0.2442 0.4299 -0.2571 0.055 Uiso 1 calc . . GR .
H30B H 0.2712 0.5224 -0.1678 0.055 Uiso 1 calc . . GR .
H30C H 0.1601 0.4390 -0.1822 0.055 Uiso 1 calc . . GR .
C29 C -0.0754(2) 0.0710(2) -0.19423(18) 0.0371(6) Uani 1 d . . . .
H29A H -0.1290 0.0399 -0.1634 0.056 Uiso 1 calc . . GR .
H29B H -0.0916 0.0352 -0.2558 0.056 Uiso 1 calc . . GR .
H29C H -0.0878 0.1465 -0.1816 0.056 Uiso 1 calc . . GR .
C33 C 0.2796(2) 0.1648(2) 0.22965(18) 0.0399(7) Uani 1 d . . . .
H33A H 0.2852 0.0882 0.2159 0.060 Uiso 1 calc . . GR .
H33B H 0.2878 0.1978 0.2919 0.060 Uiso 1 calc . . GR .
H33C H 0.3429 0.1941 0.2048 0.060 Uiso 1 calc . . GR .
C36 C 0.0662(4) 0.7416(3) 0.3594(2) 0.0662(11) Uani 1 d . . . .
H36A H -0.0182 0.7332 0.3393 0.099 Uiso 1 calc . . GR .
H36B H 0.0957 0.8150 0.3694 0.099 Uiso 1 calc . . GR .
H36C H 0.0772 0.7244 0.4128 0.099 Uiso 1 calc . . GR .
C35 C 0.5944(2) 0.2650(2) -0.03969(19) 0.0397(7) Uani 1 d . . . .
H35A H 0.6465 0.3271 -0.0070 0.060 Uiso 1 calc . . GR .
H35B H 0.6371 0.2183 -0.0844 0.060 Uiso 1 calc . . GR .
H35C H 0.5695 0.2268 -0.0013 0.060 Uiso 1 calc . . GR .
C34 C 0.1133(3) -0.0792(3) -0.4238(2) 0.0570(9) Uani 1 d . . . .
H34A H 0.0917 -0.0259 -0.4509 0.086 Uiso 1 calc . . GR .
H34B H 0.0588 -0.1423 -0.4475 0.086 Uiso 1 calc . . GR .
H34C H 0.1944 -0.0983 -0.4349 0.086 Uiso 1 calc . . GR .
C37 C 0.3836(2) 0.0159(2) -0.06775(19) 0.0404(7) Uani 1 d . . . .
H37A H 0.3940 -0.0292 -0.0305 0.048 Uiso 1 calc . . R .
H37B H 0.4142 0.0890 -0.0346 0.048 Uiso 1 calc . . R .
C38 C 0.4501(3) -0.0251(3) -0.1449(2) 0.0476(8) Uani 1 d . . . .
H38A H 0.4266 0.0114 -0.1868 0.057 Uiso 1 calc . . R .
H38B H 0.5359 -0.0085 -0.1279 0.057 Uiso 1 calc . . R .
O39 O 0.42823(18) -0.13619(17) -0.18406(13) 0.0497(5) Uani 1 d A . . .
C40 C 0.3460(3) -0.1653(2) -0.25746(19) 0.0460(7) Uani 1 d . . . .
H40A H 0.2928 -0.1073 -0.2539 0.055 Uiso 0.868(7) calc A 1 R .
H40B H 0.2969 -0.2290 -0.2588 0.055 Uiso 0.868(7) calc A 1 R .
H40C H 0.2723 -0.1302 -0.2409 0.055 Uiso 0.132(7) calc A 2 R .
H40D H 0.3267 -0.2426 -0.2735 0.055 Uiso 0.132(7) calc A 2 R .
C41 C 0.4054(4) -0.1882(3) -0.3383(3) 0.0437(12) Uani 0.868(7) d A 1 . U
H41A H 0.4558 -0.2484 -0.3438 0.052 Uiso 0.868(7) calc A 1 R .
H41B H 0.3449 -0.2077 -0.3880 0.052 Uiso 0.868(7) calc A 1 R .
O42 O 0.4758(2) -0.0973(2) -0.33724(15) 0.0422(9) Uani 0.868(7) d A 1 . U
C41B C 0.379(2) -0.142(3) -0.3356(15) 0.053(8) Uani 0.132(7) d A 2 . U
H41C H 0.3169 -0.1755 -0.3827 0.063 Uiso 0.132(7) calc A 2 R .
H41D H 0.3790 -0.0644 -0.3244 0.063 Uiso 0.132(7) calc A 2 R .
O42B O 0.4901(14) -0.1748(14) -0.3646(11) 0.043(5) Uani 0.132(7) d A 2 . U
C43 C 0.5195(3) -0.1121(3) -0.4190(2) 0.0527(8) Uani 1 d . . . .
H43A H 0.4531 -0.1160 -0.4626 0.063 Uiso 0.868(7) calc A 1 R .
H43B H 0.5601 -0.1788 -0.4369 0.063 Uiso 0.868(7) calc A 1 R .
H43C H 0.4421 -0.0879 -0.4344 0.063 Uiso 0.132(7) calc A 2 R .
H43D H 0.5393 -0.1658 -0.4719 0.063 Uiso 0.132(7) calc A 2 R .
C44 C 0.6040(3) -0.0199(3) -0.4105(2) 0.0546(9) Uani 1 d A . . .
H44A H 0.6651 -0.0141 -0.3629 0.066 Uiso 1 calc . . R .
H44B H 0.6445 -0.0346 -0.4635 0.066 Uiso 1 calc . . R .
O45 O 0.5532(2) 0.08030(18) -0.39512(15) 0.0620(7) Uani 1 d . . . .
C46 C 0.5541(3) 0.1394(3) -0.3091(2) 0.0537(8) Uani 1 d A . . .
H46A H 0.6360 0.1478 -0.2815 0.064 Uiso 1 calc . . R .
H46B H 0.5045 0.1007 -0.2804 0.064 Uiso 1 calc . . R .
C47 C 0.5091(2) 0.2457(2) -0.29760(19) 0.0407(7) Uani 1 d . . . .
H47A H 0.5199 0.2868 -0.2360 0.049 Uiso 1 calc A . R .
H47B H 0.5580 0.2829 -0.3278 0.049 Uiso 1 calc . . R .
C48 C 0.4358(3) 0.4328(2) 0.24436(18) 0.0404(7) Uani 1 d . . . .
H48A H 0.5214 0.4544 0.2566 0.048 Uiso 1 calc . . R .
H48B H 0.4264 0.3575 0.2085 0.048 Uiso 1 calc . . R .
C49 C 0.3798(3) 0.4476(2) 0.32631(18) 0.0424(7) Uani 1 d . . . .
H49A H 0.2925 0.4397 0.3148 0.051 Uiso 1 calc . . R .
H49B H 0.4050 0.3935 0.3524 0.051 Uiso 1 calc . . R .
O50 O 0.41546(17) 0.55045(16) 0.38296(12) 0.0448(5) Uani 1 d . . . .
C51 C 0.3368(3) 0.5924(2) 0.44565(19) 0.0451(7) Uani 1 d . . . .
H51A H 0.2551 0.5811 0.4175 0.054 Uiso 1 calc . . R .
H51B H 0.3554 0.6698 0.4703 0.054 Uiso 1 calc . . R .
C52 C 0.3417(3) 0.5448(2) 0.51694(19) 0.0431(7) Uani 1 d . . . .
H52A H 0.4251 0.5420 0.5381 0.052 Uiso 1 calc . . R .
H52B H 0.3006 0.5886 0.5650 0.052 Uiso 1 calc . . R .
O53 O 0.28601(18) 0.44115(17) 0.48527(13) 0.0486(5) Uani 1 d . . . .
C54 C 0.2721(3) 0.3920(3) 0.5494(2) 0.0501(8) Uani 1 d . . . .
H54A H 0.2353 0.4402 0.5978 0.060 Uiso 1 calc . . R .
H54B H 0.3503 0.3757 0.5712 0.060 Uiso 1 calc . . R .
C55 C 0.1951(3) 0.2923(3) 0.5107(2) 0.0496(8) Uani 1 d . . . .
H55A H 0.2304 0.2469 0.4602 0.060 Uiso 1 calc . . R .
H55B H 0.1923 0.2533 0.5528 0.060 Uiso 1 calc . . R .
O56 O 0.07737(17) 0.31162(18) 0.48539(13) 0.0472(5) Uani 1 d . . . .
C57 C 0.0569(3) 0.3100(3) 0.39883(18) 0.0429(7) Uani 1 d . . . .
H57A H 0.0475 0.2362 0.3597 0.051 Uiso 1 calc . . R .
H57B H 0.1238 0.3475 0.3829 0.051 Uiso 1 calc . . R .
C58 C -0.0546(2) 0.3650(2) 0.39409(17) 0.0359(6) Uani 1 d . . . .
H58A H -0.1175 0.3320 0.4177 0.043 Uiso 1 calc . . R .
H58B H -0.0410 0.4401 0.4299 0.043 Uiso 1 calc . . R .


_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
O6 C6 1.375(3) . ?
O6 C33 1.419(3) . ?
O4 C4 1.377(3) . ?
O4 C37 1.416(3) . ?
O27 C27 1.379(3) . ?
O27 C36 1.410(4) . ?
O25 C25 1.398(3) . ?
O25 C58 1.428(3) . ?
O20 C20 1.378(3) . ?
O20 C35 1.424(3) . ?
O18 C18 1.376(3) . ?
O18 C48 1.420(3) . ?
O13 C13 1.384(3) . ?
O13 C34 1.417(3) . ?
O11 C11 1.392(3) . ?
O11 C47 1.449(3) . ?
C3 C2 1.390(3) . ?
C3 C4 1.404(3) . ?
C3 C7 1.522(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(4) . ?
C1 C6 1.394(3) . ?
C1 C28 1.520(3) . ?
C6 C5 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(4) . ?
C28 H28 1.0000 . ?
C28 C24 1.529(3) . ?
C28 C32 1.532(3) . ?
C24 C23 1.387(3) . ?
C24 C25 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(3) . ?
C22 C27 1.397(4) . ?
C22 C21 1.525(3) . ?
C27 C26 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(4) . ?
C21 H21 1.0000 . ?
C21 C17 1.524(3) . ?
C21 C31 1.528(4) . ?
C17 C16 1.387(3) . ?
C17 C18 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.395(3) . ?
C15 C20 1.397(3) . ?
C15 C14 1.514(3) . ?
C20 C19 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(4) . ?
C14 H14 1.0000 . ?
C14 C10 1.528(3) . ?
C14 C30 1.533(3) . ?
C10 C9 1.395(3) . ?
C10 C11 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(3) . ?
C8 C13 1.401(4) . ?
C8 C7 1.532(4) . ?
C13 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(4) . ?
C7 H7 1.0000 . ?
C7 C29 1.530(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.497(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O39 1.422(4) . ?
O39 C40 1.414(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41 1.495(5) . ?
C40 C41B 1.494(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O42 1.419(5) . ?
O42 C43 1.435(4) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B O42B 1.418(17) . ?
O42B C43 1.453(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.493(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O45 1.432(4) . ?
O45 C46 1.394(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.485(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.502(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 O50 1.420(3) . ?
O50 C51 1.416(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.502(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O53 1.418(4) . ?
O53 C54 1.424(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.494(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 O56 1.428(3) . ?
O56 C57 1.426(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.497(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O6 C33 118.5(2) . . ?
C4 O4 C37 117.2(2) . . ?
C27 O27 C36 118.0(2) . . ?
C25 O25 C58 116.3(2) . . ?
C20 O20 C35 117.2(2) . . ?
C18 O18 C48 118.7(2) . . ?
C13 O13 C34 116.8(2) . . ?
C11 O11 C47 115.7(2) . . ?
C2 C3 C4 116.1(2) . . ?
C2 C3 C7 125.1(2) . . ?
C4 C3 C7 118.9(2) . . ?
C3 C2 H2 117.9 . . ?
C1 C2 C3 124.2(2) . . ?
C1 C2 H2 117.9 . . ?
C2 C1 C6 117.3(2) . . ?
C2 C1 C28 124.0(2) . . ?
C6 C1 C28 118.7(2) . . ?
O6 C6 C1 116.0(2) . . ?
O6 C6 C5 123.1(2) . . ?
C5 C6 C1 120.9(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
O4 C4 C3 115.2(2) . . ?
O4 C4 C5 123.0(2) . . ?
C5 C4 C3 121.8(2) . . ?
C1 C28 H28 107.4 . . ?
C1 C28 C24 111.9(2) . . ?
C1 C28 C32 113.5(2) . . ?
C24 C28 H28 107.4 . . ?
C24 C28 C32 109.08(19) . . ?
C32 C28 H28 107.4 . . ?
C23 C24 C28 121.9(2) . . ?
C23 C24 C25 117.0(2) . . ?
C25 C24 C28 121.1(2) . . ?
C24 C23 H23 118.2 . . ?
C24 C23 C22 123.5(2) . . ?
C22 C23 H23 118.2 . . ?
C23 C22 C27 117.4(2) . . ?
C23 C22 C21 122.5(2) . . ?
C27 C22 C21 120.0(2) . . ?
O27 C27 C22 115.7(2) . . ?
O27 C27 C26 123.4(2) . . ?
C26 C27 C22 120.9(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.3 . . ?
C24 C25 O25 117.0(2) . . ?
C26 C25 O25 121.1(2) . . ?
C26 C25 C24 121.7(2) . . ?
C22 C21 H21 107.3 . . ?
C22 C21 C31 108.6(2) . . ?
C17 C21 C22 112.0(2) . . ?
C17 C21 H21 107.3 . . ?
C17 C21 C31 114.0(2) . . ?
C31 C21 H21 107.3 . . ?
C16 C17 C21 124.2(2) . . ?
C16 C17 C18 116.8(2) . . ?
C18 C17 C21 119.0(2) . . ?
C17 C16 H16 118.2 . . ?
C17 C16 C15 123.5(2) . . ?
C15 C16 H16 118.2 . . ?
C16 C15 C20 117.2(2) . . ?
C16 C15 C14 123.3(2) . . ?
C20 C15 C14 119.5(2) . . ?
O20 C20 C15 115.3(2) . . ?
O20 C20 C19 123.5(2) . . ?
C19 C20 C15 121.1(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.2 . . ?
O18 C18 C17 115.1(2) . . ?
O18 C18 C19 123.1(2) . . ?
C19 C18 C17 121.8(2) . . ?
C15 C14 H14 107.1 . . ?
C15 C14 C10 112.5(2) . . ?
C15 C14 C30 113.8(2) . . ?
C10 C14 H14 107.1 . . ?
C10 C14 C30 108.9(2) . . ?
C30 C14 H14 107.1 . . ?
C9 C10 C14 121.0(2) . . ?
C11 C10 C14 121.8(2) . . ?
C11 C10 C9 117.0(2) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 C10 123.8(2) . . ?
C8 C9 H9 118.1 . . ?
C9 C8 C13 117.0(2) . . ?
C9 C8 C7 122.3(2) . . ?
C13 C8 C7 120.7(2) . . ?
O13 C13 C8 116.6(2) . . ?
C12 C13 O13 122.8(2) . . ?
C12 C13 C8 120.6(2) . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
O11 C11 C10 122.2(2) . . ?
C12 C11 O11 117.0(2) . . ?
C12 C11 C10 120.7(2) . . ?
C3 C7 C8 112.1(2) . . ?
C3 C7 H7 106.6 . . ?
C3 C7 C29 113.8(2) . . ?
C8 C7 H7 106.6 . . ?
C29 C7 C8 110.6(2) . . ?
C29 C7 H7 106.6 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C37 H37A 110.0 . . ?
O4 C37 H37B 110.0 . . ?
O4 C37 C38 108.6(2) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
O39 C38 C37 112.1(3) . . ?
O39 C38 H38A 109.2 . . ?
O39 C38 H38B 109.2 . . ?
C40 O39 C38 114.3(2) . . ?
O39 C40 H40A 109.2 . . ?
O39 C40 H40B 109.2 . . ?
O39 C40 H40C 107.6 . . ?
O39 C40 H40D 107.6 . . ?
O39 C40 C41 112.2(3) . . ?
O39 C40 C41B 118.8(12) . . ?
H40A C40 H40B 107.9 . . ?
H40A C40 H40D 129.6 . . ?
H40B C40 H40C 82.3 . . ?
H40C C40 H40D 107.1 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C41 C40 H40C 131.1 . . ?
C41 C40 H40D 86.9 . . ?
C41B C40 H40A 83.1 . . ?
C41B C40 H40B 123.9 . . ?
C41B C40 H40C 107.6 . . ?
C41B C40 H40D 107.6 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O42 C41 C40 109.6(3) . . ?
O42 C41 H41A 109.7 . . ?
O42 C41 H41B 109.7 . . ?
C41 O42 C43 110.4(3) . . ?
C40 C41B H41C 108.1 . . ?
C40 C41B H41D 108.1 . . ?
H41C C41B H41D 107.3 . . ?
O42B C41B C40 116.8(17) . . ?
O42B C41B H41C 108.1 . . ?
O42B C41B H41D 108.1 . . ?
C41B O42B C43 105.4(14) . . ?
O42 C43 H43A 110.2 . . ?
O42 C43 H43B 110.2 . . ?
O42 C43 H43C 84.8 . . ?
O42 C43 H43D 144.2 . . ?
O42 C43 C44 107.6(3) . . ?
O42B C43 H43A 111.2 . . ?
O42B C43 H43B 71.4 . . ?
O42B C43 H43C 103.4 . . ?
O42B C43 H43D 103.4 . . ?
O42B C43 C44 135.3(8) . . ?
H43A C43 H43B 108.5 . . ?
H43A C43 H43D 74.4 . . ?
H43B C43 H43C 136.1 . . ?
H43C C43 H43D 105.2 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
C44 C43 H43C 103.4 . . ?
C44 C43 H43D 103.4 . . ?
C43 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
O45 C44 C43 115.8(3) . . ?
O45 C44 H44A 108.3 . . ?
O45 C44 H44B 108.3 . . ?
C46 O45 C44 114.6(3) . . ?
O45 C46 H46A 109.2 . . ?
O45 C46 H46B 109.2 . . ?
O45 C46 C47 112.0(3) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
O11 C47 C46 115.0(2) . . ?
O11 C47 H47A 108.5 . . ?
O11 C47 H47B 108.5 . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
O18 C48 H48A 110.2 . . ?
O18 C48 H48B 110.2 . . ?
O18 C48 C49 107.4(2) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.3 . . ?
O50 C49 C48 108.6(2) . . ?
O50 C49 H49A 110.0 . . ?
O50 C49 H49B 110.0 . . ?
C51 O50 C49 114.7(2) . . ?
O50 C51 H51A 108.7 . . ?
O50 C51 H51B 108.7 . . ?
O50 C51 C52 114.1(2) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
O53 C52 C51 108.5(2) . . ?
O53 C52 H52A 110.0 . . ?
O53 C52 H52B 110.0 . . ?
C52 O53 C54 113.9(2) . . ?
O53 C54 H54A 110.0 . . ?
O53 C54 H54B 110.0 . . ?
O53 C54 C55 108.4(3) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
O56 C55 C54 112.5(3) . . ?
O56 C55 H55A 109.1 . . ?
O56 C55 H55B 109.1 . . ?
C57 O56 C55 115.1(2) . . ?
O56 C57 H57A 110.6 . . ?
O56 C57 H57B 110.6 . . ?
O56 C57 C58 105.8(2) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
O25 C58 C57 112.5(2) . . ?
O25 C58 H58A 109.1 . . ?
O25 C58 H58B 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C6 C5 C4 179.8(2) . . . . ?
O4 C37 C38 O39 -72.6(3) . . . . ?
O27 C27 C26 C25 178.9(2) . . . . ?
O20 C20 C19 C18 -179.2(2) . . . . ?
O18 C48 C49 O50 -71.7(3) . . . . ?
O13 C13 C12 C11 178.8(2) . . . . ?
C3 C2 C1 C6 -0.7(4) . . . . ?
C3 C2 C1 C28 178.0(2) . . . . ?
C2 C3 C4 O4 179.8(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C7 C8 116.6(3) . . . . ?
C2 C3 C7 C29 -9.8(3) . . . . ?
C2 C1 C6 O6 -179.3(2) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C2 C1 C28 C24 -109.7(3) . . . . ?
C2 C1 C28 C32 14.2(3) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C1 C28 C24 C23 30.9(3) . . . . ?
C1 C28 C24 C25 -151.9(2) . . . . ?
C6 C1 C28 C24 69.0(3) . . . . ?
C6 C1 C28 C32 -167.1(2) . . . . ?
C6 C5 C4 O4 179.9(2) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C4 O4 C37 C38 -167.0(2) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C4 C3 C7 C8 -63.4(3) . . . . ?
C4 C3 C7 C29 170.2(2) . . . . ?
C28 C1 C6 O6 2.0(3) . . . . ?
C28 C1 C6 C5 -178.3(2) . . . . ?
C28 C24 C23 C22 176.6(2) . . . . ?
C28 C24 C25 O25 -0.1(3) . . . . ?
C28 C24 C25 C26 -176.2(2) . . . . ?
C24 C23 C22 C27 -0.7(4) . . . . ?
C24 C23 C22 C21 -176.9(2) . . . . ?
C23 C24 C25 O25 177.2(2) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C23 C22 C27 O27 -178.6(2) . . . . ?
C23 C22 C27 C26 1.9(4) . . . . ?
C23 C22 C21 C17 -36.3(3) . . . . ?
C23 C22 C21 C31 90.6(3) . . . . ?
C22 C27 C26 C25 -1.6(4) . . . . ?
C22 C21 C17 C16 113.5(3) . . . . ?
C22 C21 C17 C18 -66.7(3) . . . . ?
C27 C22 C21 C17 147.7(2) . . . . ?
C27 C22 C21 C31 -85.5(3) . . . . ?
C27 C26 C25 O25 -175.9(2) . . . . ?
C27 C26 C25 C24 0.0(4) . . . . ?
C25 O25 C58 C57 -64.6(3) . . . . ?
C25 C24 C23 C22 -0.7(3) . . . . ?
C21 C22 C27 O27 -2.3(3) . . . . ?
C21 C22 C27 C26 178.1(2) . . . . ?
C21 C17 C16 C15 -179.5(2) . . . . ?
C21 C17 C18 O18 -2.2(3) . . . . ?
C21 C17 C18 C19 178.4(2) . . . . ?
C17 C16 C15 C20 1.1(4) . . . . ?
C17 C16 C15 C14 -177.6(2) . . . . ?
C16 C17 C18 O18 177.6(2) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C16 C15 C20 O20 178.2(2) . . . . ?
C16 C15 C20 C19 -1.8(4) . . . . ?
C16 C15 C14 C10 -108.8(3) . . . . ?
C16 C15 C14 C30 15.6(3) . . . . ?
C15 C20 C19 C18 0.8(4) . . . . ?
C15 C14 C10 C9 34.3(3) . . . . ?
C15 C14 C10 C11 -150.7(2) . . . . ?
C20 C15 C14 C10 72.6(3) . . . . ?
C20 C15 C14 C30 -163.0(2) . . . . ?
C20 C19 C18 O18 -178.2(2) . . . . ?
C20 C19 C18 C17 1.1(4) . . . . ?
C18 O18 C48 C49 -147.2(2) . . . . ?
C18 C17 C16 C15 0.7(4) . . . . ?
C14 C15 C20 O20 -3.1(3) . . . . ?
C14 C15 C20 C19 176.9(2) . . . . ?
C14 C10 C9 C8 173.3(2) . . . . ?
C14 C10 C11 O11 5.9(3) . . . . ?
C14 C10 C11 C12 -171.1(2) . . . . ?
C10 C9 C8 C13 -2.7(4) . . . . ?
C10 C9 C8 C7 177.9(2) . . . . ?
C9 C10 C11 O11 -178.9(2) . . . . ?
C9 C10 C11 C12 4.2(3) . . . . ?
C9 C8 C13 O13 -176.6(2) . . . . ?
C9 C8 C13 C12 5.3(4) . . . . ?
C9 C8 C7 C3 -29.9(3) . . . . ?
C9 C8 C7 C29 98.2(3) . . . . ?
C8 C13 C12 C11 -3.3(4) . . . . ?
C13 C8 C7 C3 150.8(2) . . . . ?
C13 C8 C7 C29 -81.1(3) . . . . ?
C13 C12 C11 O11 -178.7(2) . . . . ?
C13 C12 C11 C10 -1.7(4) . . . . ?
C11 O11 C47 C46 64.1(3) . . . . ?
C11 C10 C9 C8 -1.9(3) . . . . ?
C7 C3 C2 C1 -179.6(2) . . . . ?
C7 C3 C4 O4 -0.2(3) . . . . ?
C7 C3 C4 C5 -179.8(2) . . . . ?
C7 C8 C13 O13 2.8(3) . . . . ?
C7 C8 C13 C12 -175.3(2) . . . . ?
C32 C28 C24 C23 -95.5(3) . . . . ?
C32 C28 C24 C25 81.7(3) . . . . ?
C31 C21 C17 C16 -10.4(3) . . . . ?
C31 C21 C17 C18 169.4(2) . . . . ?
C30 C14 C10 C9 -92.8(3) . . . . ?
C30 C14 C10 C11 82.2(3) . . . . ?
C33 O6 C6 C1 -177.7(2) . . . . ?
C33 O6 C6 C5 2.6(4) . . . . ?
C36 O27 C27 C22 154.5(3) . . . . ?
C36 O27 C27 C26 -26.0(4) . . . . ?
C35 O20 C20 C15 173.6(2) . . . . ?
C35 O20 C20 C19 -6.4(4) . . . . ?
C34 O13 C13 C8 167.2(3) . . . . ?
C34 O13 C13 C12 -14.7(4) . . . . ?
C37 O4 C4 C3 162.0(2) . . . . ?
C37 O4 C4 C5 -18.4(3) . . . . ?
C37 C38 O39 C40 100.9(3) . . . . ?
C38 O39 C40 C41 95.9(3) . . . . ?
C38 O39 C40 C41B 67.3(13) . . . . ?
O39 C40 C41 O42 -59.0(4) . . . . ?
O39 C40 C41B O42B 51(3) . . . . ?
C40 C41 O42 C43 -171.5(3) . . . . ?
C40 C41B O42B C43 -160.4(19) . . . . ?
C41 C40 C41B O42B -31.8(13) . . . . ?
C41 O42 C43 O42B -32.9(9) . . . . ?
C41 O42 C43 C44 -173.3(3) . . . . ?
O42 C43 C44 O45 -67.2(4) . . . . ?
C41B C40 C41 O42 51(3) . . . . ?
C41B O42B C43 O42 45.6(16) . . . . ?
C41B O42B C43 C44 105.3(18) . . . . ?
O42B C43 C44 O45 -103.7(9) . . . . ?
C43 C44 O45 C46 92.9(4) . . . . ?
C44 O45 C46 C47 175.4(3) . . . . ?
O45 C46 C47 O11 64.4(4) . . . . ?
C47 O11 C11 C10 76.1(3) . . . . ?
C47 O11 C11 C12 -106.9(3) . . . . ?
C48 O18 C18 C17 154.6(2) . . . . ?
C48 O18 C18 C19 -26.0(4) . . . . ?
C48 C49 O50 C51 155.4(2) . . . . ?
C49 O50 C51 C52 74.9(3) . . . . ?
O50 C51 C52 O53 -73.5(3) . . . . ?
C51 C52 O53 C54 -172.8(2) . . . . ?
C52 O53 C54 C55 170.6(2) . . . . ?
O53 C54 C55 O56 -65.2(3) . . . . ?
C54 C55 O56 C57 92.6(3) . . . . ?
C55 O56 C57 C58 -162.2(2) . . . . ?
O56 C57 C58 O25 -173.8(2) . . . . ?
C58 O25 C25 C24 131.6(2) . . . . ?
C58 O25 C25 C26 -52.3(3) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/acetone/DMF'
####################################################################### 
# 
# 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_1-III
_database_code_depnum_ccdc_archive 'CCDC 1042081'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            
;
C-methyl tetramethoxy resorcinarene bis-crown-5 acetonitrile solvate
;
_chemical_name_systematic        
'C-methyl tetramethoxy resorcinarene bis-crown-5 acetonitrile solvate'
_chemical_formula_moiety         'C52 H68 O14, C2 H3 N'
_chemical_formula_sum            'C54 H71 N O14'
_chemical_formula_weight         958.11
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9268(3)
_cell_length_b                   14.4126(7)
_cell_length_c                   20.6525(11)
_cell_angle_alpha                85.264(2)
_cell_angle_beta                 85.152(2)
_cell_angle_gamma                73.771(3)
_cell_volume                     2537.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6233
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.93
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.9301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo (Otwinowski, Majewski, Borek & Minor,2003) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12142
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.932
_diffrn_reflns_theta_min         3.200
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6233
_reflns_number_total             8756
_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       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'COLLECT 2000'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8756
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.023
_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)+(0.0573P)²+1.3011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1393
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-O42 \\sim C41B-O42B \\sim O42-C43 \\sim O42B-C43B
 with sigma of 0.02
 C40-C41B \\sim C40-C41 \\sim C43-C44 \\sim C43B-C44
 with sigma of 0.02
3. Rigid bond restraints
 O42, O42B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43B, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O42 \\sim O42B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 
0.08
C43B \\sim C43: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 
0.08
Uanis(C41) = Uanis(C41B)
5. Others
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(O42B)=Sof(C43B)=
 Sof(H43C)=Sof(H43D)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(O42)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H44A)=Sof(H44B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C28(H28), C21(H21), C14(H14), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C40(H40C,H40D), C41(H41A,
 H41B), C43(H43A,H43B), C41B(H41C,H41D), C43B(H43C,H43D), C44(H44A,H44B),
 C44(H44C,H44D), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,
 H57B), C58(H58A,H58B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C23(H23), C26(H26), C16(H16), C19(H19), C9(H9), C12(H12)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C34(H34A,
 H34B,H34C), C100(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.59485(17) 0.44223(11) 0.42207(8) 0.0369(4) Uani 1 1 d . . . . .
O4 O 0.65570(17) 0.72226(11) 0.28501(8) 0.0367(4) Uani 1 1 d . . . . .
O27 O 0.9258(2) 0.03848(12) 0.31525(8) 0.0485(5) Uani 1 1 d . . . . .
O25 O 0.87979(17) 0.20972(11) 0.51235(7) 0.0343(4) Uani 1 1 d . . . . .
O20 O 0.6995(2) 0.55873(12) 0.10031(8) 0.0462(4) Uani 1 1 d . . . . .
O18 O 0.64175(18) 0.28023(12) 0.23807(8) 0.0414(4) Uani 1 1 d . . . . .
O13 O 1.0414(2) 0.82581(11) 0.22119(8) 0.0407(4) Uani 1 1 d . . . . .
O11 O 1.0929(2) 0.64983(12) 0.02685(8) 0.0460(4) Uani 1 1 d . . . . .
C3 C 0.8705(2) 0.61270(16) 0.33104(10) 0.0289(5) Uani 1 1 d . . . . .
C2 C 0.9304(3) 0.52791(15) 0.36931(10) 0.0290(5) Uani 1 1 d . . . . .
H2 H 1.0395 0.5086 0.3750 0.035 Uiso 1 1 calc R . . . .
C1 C 0.8408(2) 0.47019(15) 0.39947(10) 0.0288(5) Uani 1 1 d . . . . .
C6 C 0.6803(2) 0.50054(16) 0.39071(11) 0.0309(5) Uani 1 1 d . . . . .
C5 C 0.6149(3) 0.58359(16) 0.35199(10) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.5061 0.6024 0.3456 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7100(3) 0.63847(16) 0.32288(10) 0.0311(5) Uani 1 1 d . . . . .
C28 C 0.9074(2) 0.37903(15) 0.44133(10) 0.0304(5) Uani 1 1 d . . . . .
H28 H 0.8367 0.3817 0.4818 0.036 Uiso 1 1 calc R . . . .
C24 C 0.9083(2) 0.28771(16) 0.40834(10) 0.0291(5) Uani 1 1 d . . . . .
C23 C 0.9298(2) 0.28242(16) 0.34111(11) 0.0309(5) Uani 1 1 d . . . . .
H23 H 0.9417 0.3380 0.3155 0.037 Uiso 1 1 calc R . . . .
C22 C 0.9348(3) 0.20023(16) 0.30952(11) 0.0329(5) Uani 1 1 d . . . . .
C27 C 0.9186(3) 0.11905(17) 0.34858(11) 0.0352(5) Uani 1 1 d . . . . .
C26 C 0.8980(3) 0.12064(17) 0.41555(11) 0.0345(5) Uani 1 1 d . . . . .
H26 H 0.8875 0.0648 0.4412 0.041 Uiso 1 1 calc R . . . .
C25 C 0.8929(2) 0.20521(16) 0.44506(10) 0.0296(5) Uani 1 1 d . . . . .
C21 C 0.9596(3) 0.19649(16) 0.23587(11) 0.0336(5) Uani 1 1 d . . . . .
H21 H 0.9011 0.1518 0.2228 0.040 Uiso 1 1 calc R . . . .
C17 C 0.8920(3) 0.29424(16) 0.20102(10) 0.0314(5) Uani 1 1 d . . . . .
C16 C 0.9826(3) 0.34838(16) 0.16615(10) 0.0322(5) Uani 1 1 d . . . . .
H16 H 1.0931 0.3232 0.1650 0.039 Uiso 1 1 calc R . . . .
C15 C 0.9206(3) 0.43697(16) 0.13301(10) 0.0319(5) Uani 1 1 d . . . . .
C20 C 0.7576(3) 0.47253(16) 0.13544(11) 0.0354(5) Uani 1 1 d . . . . .
C19 C 0.6627(3) 0.42218(17) 0.17003(11) 0.0377(6) Uani 1 1 d . . . . .
H19 H 0.5522 0.4475 0.1713 0.045 Uiso 1 1 calc R . . . .
C18 C 0.7303(3) 0.33432(17) 0.20284(11) 0.0338(5) Uani 1 1 d . . . . .
C14 C 1.0226(3) 0.49328(16) 0.09460(11) 0.0346(5) Uani 1 1 d . . . . .
H14 H 0.9720 0.5184 0.0529 0.041 Uiso 1 1 calc R . . . .
C10 C 1.0299(3) 0.58128(16) 0.12922(11) 0.0323(5) Uani 1 1 d . . . . .
C9 C 0.9995(2) 0.58890(16) 0.19581(11) 0.0313(5) Uani 1 1 d . . . . .
H9 H 0.9735 0.5366 0.2209 0.038 Uiso 1 1 calc R . . . .
C8 C 1.0049(2) 0.66913(16) 0.22785(10) 0.0299(5) Uani 1 1 d . . . . .
C13 C 1.0432(3) 0.74451(16) 0.18959(11) 0.0319(5) Uani 1 1 d . . . . .
C12 C 1.0762(3) 0.73964(17) 0.12302(11) 0.0364(5) Uani 1 1 d . . . . .
H12 H 1.1039 0.7914 0.0980 0.044 Uiso 1 1 calc R . . . .
C11 C 1.0686(3) 0.65825(17) 0.09309(11) 0.0340(5) Uani 1 1 d . . . . .
C7 C 0.9696(3) 0.67717(16) 0.30089(10) 0.0313(5) Uani 1 1 d . . . . .
H7 H 0.9063 0.7454 0.3071 0.038 Uiso 1 1 calc R . . . .
C32 C 1.0706(3) 0.36926(17) 0.46258(12) 0.0388(6) Uani 1 1 d . . . . .
H32A H 1.1457 0.3584 0.4247 0.058 Uiso 1 1 calc GR . . . .
H32B H 1.0993 0.3143 0.4947 0.058 Uiso 1 1 calc GR . . . .
H32C H 1.0718 0.4287 0.4821 0.058 Uiso 1 1 calc GR . . . .
C31 C 1.1329(3) 0.15109(17) 0.21695(12) 0.0390(6) Uani 1 1 d . . . . .
H31A H 1.1951 0.1910 0.2312 0.059 Uiso 1 1 calc GR . . . .
H31B H 1.1480 0.1474 0.1696 0.059 Uiso 1 1 calc GR . . . .
H31C H 1.1664 0.0858 0.2380 0.059 Uiso 1 1 calc GR . . . .
C30 C 1.1876(3) 0.43140(18) 0.07623(13) 0.0453(6) Uani 1 1 d . . . . .
H30A H 1.2448 0.4100 0.1157 0.068 Uiso 1 1 calc GR . . . .
H30B H 1.2423 0.4698 0.0467 0.068 Uiso 1 1 calc GR . . . .
H30C H 1.1814 0.3748 0.0545 0.068 Uiso 1 1 calc GR . . . .
C29 C 1.1210(3) 0.6633(2) 0.33458(12) 0.0436(6) Uani 1 1 d . . . . .
H29A H 1.0971 0.6690 0.3815 0.065 Uiso 1 1 calc GR . . . .
H29B H 1.1720 0.7129 0.3172 0.065 Uiso 1 1 calc GR . . . .
H29C H 1.1910 0.5990 0.3267 0.065 Uiso 1 1 calc GR . . . .
C33 C 0.4289(3) 0.47780(19) 0.42546(13) 0.0416(6) Uani 1 1 d . . . . .
H33A H 0.3976 0.5419 0.4433 0.062 Uiso 1 1 calc GR . . . .
H33B H 0.3836 0.4332 0.4537 0.062 Uiso 1 1 calc GR . . . .
H33C H 0.3915 0.4828 0.3817 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.8880(3) -0.04129(17) 0.35010(12) 0.0440(6) Uani 1 1 d . . . . .
H36A H 0.9644 -0.0686 0.3828 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.8901 -0.0907 0.3199 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.7832 -0.0199 0.3718 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.5372(3) 0.5882(2) 0.08991(17) 0.0664(9) Uani 1 1 d . . . . .
H35A H 0.5070 0.5346 0.0736 0.100 Uiso 1 1 calc GR . . . .
H35B H 0.5155 0.6436 0.0579 0.100 Uiso 1 1 calc GR . . . .
H35C H 0.4774 0.6068 0.1311 0.100 Uiso 1 1 calc GR . . . .
C34 C 1.0571(3) 0.90868(17) 0.18114(12) 0.0440(6) Uani 1 1 d . . . . .
H34A H 1.1608 0.8939 0.1582 0.066 Uiso 1 1 calc GR . . . .
H34B H 1.0444 0.9632 0.2084 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.9767 0.9257 0.1494 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.4920(3) 0.75760(17) 0.27608(12) 0.0381(6) Uani 1 1 d . . . . .
H37A H 0.4321 0.7645 0.3188 0.046 Uiso 1 1 calc R . . . .
H37B H 0.4576 0.7118 0.2516 0.046 Uiso 1 1 calc R . . . .
C38 C 0.4642(3) 0.85473(19) 0.23856(13) 0.0456(6) Uani 1 1 d . . . . .
H38A H 0.3557 0.8932 0.2495 0.055 Uiso 1 1 calc R . . . .
H38B H 0.5351 0.8894 0.2534 0.055 Uiso 1 1 calc R . . . .
O39 O 0.48663(19) 0.85138(14) 0.17022(9) 0.0518(5) Uani 1 1 d . . . . .
C40 C 0.6440(3) 0.8071(2) 0.14741(13) 0.0495(7) Uani 1 1 d . . . . .
H40A H 0.6730 0.7374 0.1617 0.059 Uiso 0.837(7) 1 calc R . P A 1
H40B H 0.7155 0.8375 0.1663 0.059 Uiso 0.837(7) 1 calc R . P A 1
H40C H 0.6613 0.7363 0.1466 0.059 Uiso 0.163(7) 1 calc R . P A 2
H40D H 0.7174 0.8190 0.1770 0.059 Uiso 0.163(7) 1 calc R . P A 2
C41 C 0.6611(7) 0.8183(3) 0.07476(18) 0.0521(10) Uani 0.837(7) 1 d . . P A 1
H41A H 0.7617 0.7745 0.0588 0.062 Uiso 0.837(7) 1 calc R . P A 1
H41B H 0.5755 0.8004 0.0559 0.062 Uiso 0.837(7) 1 calc R . P A 1
O42 O 0.6563(4) 0.91564(18) 0.05487(14) 0.0548(9) Uani 0.837(7) 1 d . U P A 1
C43 C 0.7017(4) 0.9289(3) -0.01266(17) 0.0549(11) Uani 0.837(7) 1 d . U P A 1
H43A H 0.6234 0.9844 -0.0327 0.066 Uiso 0.837(7) 1 calc R . P A 1
H43B H 0.7040 0.8704 -0.0351 0.066 Uiso 0.837(7) 1 calc R . P A 1
C41B C 0.672(4) 0.8476(17) 0.0825(8) 0.0521(10) Uani 0.163(7) 1 d . . P A 2
H41C H 0.7521 0.7987 0.0580 0.062 Uiso 0.163(7) 1 calc R . P A 2
H41D H 0.5743 0.8637 0.0593 0.062 Uiso 0.163(7) 1 calc R . P A 2
O42B O 0.7233(16) 0.9324(8) 0.0838(6) 0.045(4) Uani 0.163(7) 1 d . U P A 2
C43B C 0.7339(17) 0.9806(12) 0.0219(7) 0.050(5) Uani 0.163(7) 1 d . U P A 2
H43C H 0.6371 0.9842 0.0006 0.059 Uiso 0.163(7) 1 calc R . P A 2
H43D H 0.7321 1.0479 0.0293 0.059 Uiso 0.163(7) 1 calc R . P A 2
C44 C 0.8550(3) 0.9469(2) -0.02137(15) 0.0657(9) Uani 1 1 d . . . . .
H44A H 0.8772 0.9614 -0.0683 0.079 Uiso 0.837(7) 1 calc R . P A 1
H44B H 0.8510 1.0052 0.0016 0.079 Uiso 0.837(7) 1 calc R . P A 1
H44C H 0.8972 1.0015 -0.0380 0.079 Uiso 0.163(7) 1 calc R . P A 2
H44D H 0.8140 0.9250 -0.0587 0.079 Uiso 0.163(7) 1 calc R . P A 2
O45 O 0.9817(2) 0.86947(12) 0.00132(8) 0.0457(4) Uani 1 1 d . . . . .
C46 C 1.0465(3) 0.79807(19) -0.04377(12) 0.0477(7) Uani 1 1 d . . . . .
H46A H 1.0978 0.8265 -0.0816 0.057 Uiso 1 1 calc R . . . .
H46B H 0.9621 0.7753 -0.0596 0.057 Uiso 1 1 calc R . . . .
C47 C 1.1635(3) 0.71417(17) -0.01306(11) 0.0419(6) Uani 1 1 d . . . . .
H47A H 1.2330 0.6776 -0.0477 0.050 Uiso 1 1 calc R . . . .
H47B H 1.2289 0.7389 0.0139 0.050 Uiso 1 1 calc R . . . .
C48 C 0.5065(3) 0.3314(2) 0.27387(15) 0.0605(8) Uani 1 1 d . . . . .
H48A H 0.4173 0.3529 0.2457 0.073 Uiso 1 1 calc R . . . .
H48B H 0.5244 0.3893 0.2911 0.073 Uiso 1 1 calc R . . . .
C49 C 0.4723(4) 0.2642(2) 0.32872(15) 0.0632(9) Uani 1 1 d . . . . .
H49A H 0.5687 0.2322 0.3512 0.076 Uiso 1 1 calc R . . . .
H49B H 0.3935 0.3009 0.3606 0.076 Uiso 1 1 calc R . . . .
O50 O 0.4147(2) 0.19407(14) 0.30272(9) 0.0542(5) Uani 1 1 d . . . . .
C51 C 0.4416(3) 0.1049(2) 0.33898(13) 0.0519(7) Uani 1 1 d . . . . .
H51A H 0.5512 0.0857 0.3514 0.062 Uiso 1 1 calc R . . . .
H51B H 0.4303 0.0557 0.3104 0.062 Uiso 1 1 calc R . . . .
C52 C 0.3375(3) 0.10218(19) 0.39942(12) 0.0440(6) Uani 1 1 d . . . . .
H52A H 0.2279 0.1361 0.3902 0.053 Uiso 1 1 calc R . . . .
H52B H 0.3428 0.0341 0.4138 0.053 Uiso 1 1 calc R . . . .
O53 O 0.38528(19) 0.14771(12) 0.44963(8) 0.0419(4) Uani 1 1 d . . . . .
C54 C 0.3172(3) 0.12665(19) 0.51169(12) 0.0410(6) Uani 1 1 d . . . . .
H54A H 0.3566 0.0567 0.5241 0.049 Uiso 1 1 calc R . . . .
H54B H 0.2022 0.1427 0.5101 0.049 Uiso 1 1 calc R . . . .
C55 C 0.3581(3) 0.18481(19) 0.56121(12) 0.0412(6) Uani 1 1 d . . . . .
H55A H 0.3289 0.2540 0.5458 0.049 Uiso 1 1 calc R . . . .
H55B H 0.2962 0.1783 0.6026 0.049 Uiso 1 1 calc R . . . .
O56 O 0.51982(18) 0.15529(12) 0.57310(8) 0.0405(4) Uani 1 1 d . . . . .
C57 C 0.6097(3) 0.20708(17) 0.53235(12) 0.0377(6) Uani 1 1 d . . . . .
H57A H 0.5770 0.2766 0.5413 0.045 Uiso 1 1 calc R . . . .
H57B H 0.5969 0.2010 0.4859 0.045 Uiso 1 1 calc R . . . .
C58 C 0.7763(3) 0.16186(17) 0.54852(11) 0.0346(5) Uani 1 1 d . . . . .
H58A H 0.7853 0.1652 0.5957 0.041 Uiso 1 1 calc R . . . .
H58B H 0.8072 0.0927 0.5387 0.041 Uiso 1 1 calc R . . . .
C100 C 0.5832(4) 0.0896(3) 0.16196(17) 0.0796(10) Uani 1 1 d . . . . .
H10A H 0.6965 0.0609 0.1620 0.119 Uiso 1 1 calc GR . . . .
H10B H 0.5322 0.0394 0.1554 0.119 Uiso 1 1 calc GR . . . .
H10C H 0.5443 0.1179 0.2038 0.119 Uiso 1 1 calc GR . . . .
C101 C 0.5492(4) 0.1633(3) 0.1107(2) 0.0748(10) Uani 1 1 d . . . . .
N102 N 0.5229(4) 0.2209(3) 0.0697(2) 0.1247(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C6 1.376(3) . ?
O6 C33 1.423(3) . ?
O4 C4 1.373(3) . ?
O4 C37 1.429(3) . ?
O27 C27 1.382(3) . ?
O27 C36 1.412(3) . ?
O25 C25 1.390(3) . ?
O25 C58 1.429(3) . ?
O20 C20 1.376(3) . ?
O20 C35 1.421(3) . ?
O18 C18 1.384(3) . ?
O18 C48 1.411(3) . ?
O13 C13 1.383(3) . ?
O13 C34 1.429(3) . ?
O11 C11 1.377(3) . ?
O11 C47 1.432(3) . ?
C3 C2 1.397(3) . ?
C3 C4 1.397(3) . ?
C3 C7 1.518(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(3) . ?
C1 C6 1.399(3) . ?
C1 C28 1.513(3) . ?
C6 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(3) . ?
C28 H28 1.0000 . ?
C28 C24 1.529(3) . ?
C28 C32 1.523(3) . ?
C24 C23 1.391(3) . ?
C24 C25 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(3) . ?
C22 C27 1.400(3) . ?
C22 C21 1.522(3) . ?
C27 C26 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.395(3) . ?
C21 H21 1.0000 . ?
C21 C17 1.516(3) . ?
C21 C31 1.533(3) . ?
C17 C16 1.394(3) . ?
C17 C18 1.395(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(3) . ?
C15 C20 1.399(3) . ?
C15 C14 1.517(3) . ?
C20 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(3) . ?
C14 H14 1.0000 . ?
C14 C10 1.526(3) . ?
C14 C30 1.528(3) . ?
C10 C9 1.387(3) . ?
C10 C11 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(3) . ?
C8 C13 1.393(3) . ?
C8 C7 1.522(3) . ?
C13 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(3) . ?
C7 H7 1.0000 . ?
C7 C29 1.528(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.510(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O39 1.412(3) . ?
O39 C40 1.428(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41 1.495(4) . ?
C40 C41B 1.449(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O42 1.419(4) . ?
O42 C43 1.431(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.456(4) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B O42B 1.423(15) . ?
O42B C43B 1.411(13) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44 1.349(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 O45 1.429(3) . ?
O45 C46 1.413(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.495(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.497(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 O50 1.415(3) . ?
O50 C51 1.403(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.497(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O53 1.426(3) . ?
O53 C54 1.418(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.503(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 O56 1.423(3) . ?
O56 C57 1.424(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.502(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C101 1.425(5) . ?
C101 N102 1.126(5) . ?

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
C6 O6 C33 118.03(18) . . ?
C4 O4 C37 119.22(17) . . ?
C27 O27 C36 118.37(18) . . ?
C25 O25 C58 117.47(17) . . ?
C20 O20 C35 118.10(19) . . ?
C18 O18 C48 117.12(19) . . ?
C13 O13 C34 116.79(18) . . ?
C11 O11 C47 120.57(18) . . ?
C2 C3 C4 116.50(19) . . ?
C2 C3 C7 123.26(19) . . ?
C4 C3 C7 120.2(2) . . ?
C3 C2 H2 117.9 . . ?
C1 C2 C3 124.1(2) . . ?
C1 C2 H2 117.9 . . ?
C2 C1 C6 116.9(2) . . ?
C2 C1 C28 123.5(2) . . ?
C6 C1 C28 119.65(19) . . ?
O6 C6 C1 115.23(19) . . ?
O6 C6 C5 123.44(19) . . ?
C5 C6 C1 121.32(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
O4 C4 C3 114.68(18) . . ?
O4 C4 C5 123.5(2) . . ?
C5 C4 C3 121.8(2) . . ?
C1 C28 H28 107.0 . . ?
C1 C28 C24 112.09(18) . . ?
C1 C28 C32 114.16(18) . . ?
C24 C28 H28 107.0 . . ?
C32 C28 H28 107.0 . . ?
C32 C28 C24 109.09(17) . . ?
C23 C24 C28 121.79(19) . . ?
C25 C24 C28 120.79(19) . . ?
C25 C24 C23 117.4(2) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 C24 123.5(2) . . ?
C22 C23 H23 118.3 . . ?
C23 C22 C27 117.0(2) . . ?
C23 C22 C21 122.2(2) . . ?
C27 C22 C21 120.8(2) . . ?
O27 C27 C22 115.1(2) . . ?
C26 C27 O27 123.2(2) . . ?
C26 C27 C22 121.6(2) . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.3(2) . . ?
C25 C26 H26 120.4 . . ?
O25 C25 C24 116.86(19) . . ?
O25 C25 C26 121.8(2) . . ?
C24 C25 C26 121.2(2) . . ?
C22 C21 H21 106.9 . . ?
C22 C21 C31 109.68(19) . . ?
C17 C21 C22 112.21(18) . . ?
C17 C21 H21 106.9 . . ?
C17 C21 C31 113.75(18) . . ?
C31 C21 H21 106.9 . . ?
C16 C17 C21 123.7(2) . . ?
C16 C17 C18 116.6(2) . . ?
C18 C17 C21 119.70(19) . . ?
C17 C16 H16 118.1 . . ?
C15 C16 C17 123.8(2) . . ?
C15 C16 H16 118.1 . . ?
C16 C15 C20 117.1(2) . . ?
C16 C15 C14 122.4(2) . . ?
C20 C15 C14 120.5(2) . . ?
O20 C20 C15 115.75(19) . . ?
O20 C20 C19 122.9(2) . . ?
C19 C20 C15 121.3(2) . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
O18 C18 C17 116.0(2) . . ?
O18 C18 C19 122.2(2) . . ?
C19 C18 C17 121.8(2) . . ?
C15 C14 H14 106.8 . . ?
C15 C14 C10 112.20(17) . . ?
C15 C14 C30 113.65(19) . . ?
C10 C14 H14 106.8 . . ?
C10 C14 C30 110.22(19) . . ?
C30 C14 H14 106.8 . . ?
C9 C10 C14 123.00(19) . . ?
C9 C10 C11 117.6(2) . . ?
C11 C10 C14 119.38(19) . . ?
C10 C9 H9 118.3 . . ?
C10 C9 C8 123.5(2) . . ?
C8 C9 H9 118.3 . . ?
C9 C8 C13 116.8(2) . . ?
C9 C8 C7 123.02(19) . . ?
C13 C8 C7 120.18(19) . . ?
O13 C13 C8 116.53(19) . . ?
O13 C13 C12 121.7(2) . . ?
C12 C13 C8 121.7(2) . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
O11 C11 C10 116.15(19) . . ?
O11 C11 C12 122.9(2) . . ?
C12 C11 C10 120.9(2) . . ?
C3 C7 C8 113.59(18) . . ?
C3 C7 H7 106.4 . . ?
C3 C7 C29 113.44(19) . . ?
C8 C7 H7 106.4 . . ?
C8 C7 C29 110.04(18) . . ?
C29 C7 H7 106.4 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C37 H37A 110.2 . . ?
O4 C37 H37B 110.2 . . ?
O4 C37 C38 107.73(19) . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C37 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
O39 C38 C37 115.4(2) . . ?
O39 C38 H38A 108.4 . . ?
O39 C38 H38B 108.4 . . ?
C38 O39 C40 114.10(19) . . ?
O39 C40 H40A 109.6 . . ?
O39 C40 H40B 109.6 . . ?
O39 C40 H40C 109.9 . . ?
O39 C40 H40D 109.9 . . ?
O39 C40 C41 110.4(3) . . ?
O39 C40 C41B 109.0(15) . . ?
H40A C40 H40B 108.1 . . ?
H40C C40 H40D 108.3 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C41B C40 H40C 109.9 . . ?
C41B C40 H40D 109.9 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O42 C41 C40 109.7(3) . . ?
O42 C41 H41A 109.7 . . ?
O42 C41 H41B 109.7 . . ?
C41 O42 C43 113.3(3) . . ?
O42 C43 H43A 109.4 . . ?
O42 C43 H43B 109.4 . . ?
O42 C43 C44 111.3(3) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C40 C41B H41C 109.3 . . ?
C40 C41B H41D 109.3 . . ?
H41C C41B H41D 107.9 . . ?
O42B C41B C40 111.8(13) . . ?
O42B C41B H41C 109.3 . . ?
O42B C41B H41D 109.3 . . ?
C43B O42B C41B 113.5(14) . . ?
O42B C43B H43C 107.1 . . ?
O42B C43B H43D 107.1 . . ?
H43C C43B H43D 106.8 . . ?
C44 C43B O42B 121.0(11) . . ?
C44 C43B H43C 107.1 . . ?
C44 C43B H43D 107.1 . . ?
C43 C44 H44A 108.4 . . ?
C43 C44 H44B 108.4 . . ?
C43B C44 H44C 108.0 . . ?
C43B C44 H44D 108.0 . . ?
C43B C44 O45 117.0(7) . . ?
H44A C44 H44B 107.5 . . ?
H44C C44 H44D 107.3 . . ?
O45 C44 C43 115.4(3) . . ?
O45 C44 H44A 108.4 . . ?
O45 C44 H44B 108.4 . . ?
O45 C44 H44C 108.0 . . ?
O45 C44 H44D 108.0 . . ?
C46 O45 C44 114.6(2) . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
O45 C46 C47 110.8(2) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
O11 C47 C46 113.0(2) . . ?
O11 C47 H47A 109.0 . . ?
O11 C47 H47B 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
O18 C48 H48A 110.2 . . ?
O18 C48 H48B 110.2 . . ?
O18 C48 C49 107.4(2) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O50 C49 C48 108.3(3) . . ?
O50 C49 H49A 110.0 . . ?
O50 C49 H49B 110.0 . . ?
C51 O50 C49 115.1(2) . . ?
O50 C51 H51A 108.3 . . ?
O50 C51 H51B 108.3 . . ?
O50 C51 C52 116.1(2) . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
O53 C52 C51 109.8(2) . . ?
O53 C52 H52A 109.7 . . ?
O53 C52 H52B 109.7 . . ?
C54 O53 C52 112.06(18) . . ?
O53 C54 H54A 109.8 . . ?
O53 C54 H54B 109.8 . . ?
O53 C54 C55 109.50(19) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
O56 C55 C54 112.8(2) . . ?
O56 C55 H55A 109.0 . . ?
O56 C55 H55B 109.0 . . ?
C55 O56 C57 113.22(18) . . ?
O56 C57 H57A 110.6 . . ?
O56 C57 H57B 110.6 . . ?
O56 C57 C58 105.54(18) . . ?
H57A C57 H57B 108.8 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
O25 C58 C57 111.45(18) . . ?
O25 C58 H58A 109.3 . . ?
O25 C58 H58B 109.3 . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
N102 C101 C100 179.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C6 C5 C4 179.3(2) . . . . ?
O4 C37 C38 O39 84.7(3) . . . . ?
O27 C27 C26 C25 179.7(2) . . . . ?
O20 C20 C19 C18 178.3(2) . . . . ?
O18 C48 C49 O50 -72.4(3) . . . . ?
O13 C13 C12 C11 -176.7(2) . . . . ?
C3 C2 C1 C6 -0.5(3) . . . . ?
C3 C2 C1 C28 -179.4(2) . . . . ?
C2 C3 C4 O4 179.94(18) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C7 C8 105.8(2) . . . . ?
C2 C3 C7 C29 -20.9(3) . . . . ?
C2 C1 C6 O6 -179.14(18) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
C2 C1 C28 C24 -109.3(2) . . . . ?
C2 C1 C28 C32 15.3(3) . . . . ?
C1 C6 C5 C4 -1.6(3) . . . . ?
C1 C28 C24 C23 32.6(3) . . . . ?
C1 C28 C24 C25 -149.65(19) . . . . ?
C6 C1 C28 C24 71.8(2) . . . . ?
C6 C1 C28 C32 -163.6(2) . . . . ?
C6 C5 C4 O4 -178.7(2) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C4 O4 C37 C38 174.34(19) . . . . ?
C4 C3 C2 C1 -0.8(3) . . . . ?
C4 C3 C7 C8 -76.3(3) . . . . ?
C4 C3 C7 C29 157.1(2) . . . . ?
C28 C1 C6 O6 -0.2(3) . . . . ?
C28 C1 C6 C5 -179.4(2) . . . . ?
C28 C24 C23 C22 178.5(2) . . . . ?
C28 C24 C25 O25 -1.2(3) . . . . ?
C28 C24 C25 C26 -178.2(2) . . . . ?
C24 C23 C22 C27 -0.7(3) . . . . ?
C24 C23 C22 C21 -179.6(2) . . . . ?
C23 C24 C25 O25 176.68(18) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C23 C22 C27 O27 -179.4(2) . . . . ?
C23 C22 C27 C26 0.2(3) . . . . ?
C23 C22 C21 C17 -31.2(3) . . . . ?
C23 C22 C21 C31 96.2(3) . . . . ?
C22 C27 C26 C25 0.2(3) . . . . ?
C22 C21 C17 C16 112.0(2) . . . . ?
C22 C21 C17 C18 -68.2(3) . . . . ?
C27 C22 C21 C17 149.9(2) . . . . ?
C27 C22 C21 C31 -82.7(3) . . . . ?
C27 C26 C25 O25 -176.9(2) . . . . ?
C27 C26 C25 C24 -0.1(3) . . . . ?
C25 O25 C58 C57 -64.3(2) . . . . ?
C25 C24 C23 C22 0.7(3) . . . . ?
C21 C22 C27 O27 -0.4(3) . . . . ?
C21 C22 C27 C26 179.2(2) . . . . ?
C21 C17 C16 C15 178.5(2) . . . . ?
C21 C17 C18 O18 0.7(3) . . . . ?
C21 C17 C18 C19 -178.0(2) . . . . ?
C17 C16 C15 C20 0.0(3) . . . . ?
C17 C16 C15 C14 -179.0(2) . . . . ?
C16 C17 C18 O18 -179.47(19) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C16 C15 C20 O20 -177.81(19) . . . . ?
C16 C15 C20 C19 0.8(3) . . . . ?
C16 C15 C14 C10 -106.1(2) . . . . ?
C16 C15 C14 C30 19.8(3) . . . . ?
C15 C20 C19 C18 -0.3(3) . . . . ?
C15 C14 C10 C9 22.7(3) . . . . ?
C15 C14 C10 C11 -157.2(2) . . . . ?
C20 C15 C14 C10 75.0(3) . . . . ?
C20 C15 C14 C30 -159.1(2) . . . . ?
C20 C19 C18 O18 -179.7(2) . . . . ?
C20 C19 C18 C17 -1.1(3) . . . . ?
C18 O18 C48 C49 -154.9(2) . . . . ?
C18 C17 C16 C15 -1.3(3) . . . . ?
C14 C15 C20 O20 1.2(3) . . . . ?
C14 C15 C20 C19 179.8(2) . . . . ?
C14 C10 C9 C8 -179.6(2) . . . . ?
C14 C10 C11 O11 2.0(3) . . . . ?
C14 C10 C11 C12 179.9(2) . . . . ?
C10 C9 C8 C13 0.0(3) . . . . ?
C10 C9 C8 C7 179.3(2) . . . . ?
C9 C10 C11 O11 -177.9(2) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C9 C8 C13 O13 177.10(19) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
C9 C8 C7 C3 -22.3(3) . . . . ?
C9 C8 C7 C29 106.1(2) . . . . ?
C8 C13 C12 C11 1.1(4) . . . . ?
C13 C8 C7 C3 157.0(2) . . . . ?
C13 C8 C7 C29 -74.6(3) . . . . ?
C13 C12 C11 O11 177.0(2) . . . . ?
C13 C12 C11 C10 -0.7(4) . . . . ?
C11 O11 C47 C46 -96.1(3) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C7 C3 C2 C1 177.2(2) . . . . ?
C7 C3 C4 O4 1.8(3) . . . . ?
C7 C3 C4 C5 -177.2(2) . . . . ?
C7 C8 C13 O13 -2.2(3) . . . . ?
C7 C8 C13 C12 179.9(2) . . . . ?
C32 C28 C24 C23 -94.8(2) . . . . ?
C32 C28 C24 C25 82.9(2) . . . . ?
C31 C21 C17 C16 -13.3(3) . . . . ?
C31 C21 C17 C18 166.6(2) . . . . ?
C30 C14 C10 C9 -105.1(2) . . . . ?
C30 C14 C10 C11 75.0(3) . . . . ?
C33 O6 C6 C1 168.4(2) . . . . ?
C33 O6 C6 C5 -12.4(3) . . . . ?
C36 O27 C27 C22 -171.0(2) . . . . ?
C36 O27 C27 C26 9.5(3) . . . . ?
C35 O20 C20 C15 167.3(2) . . . . ?
C35 O20 C20 C19 -11.3(3) . . . . ?
C34 O13 C13 C8 -170.8(2) . . . . ?
C34 O13 C13 C12 7.1(3) . . . . ?
C37 O4 C4 C3 -177.08(19) . . . . ?
C37 O4 C4 C5 1.9(3) . . . . ?
C37 C38 O39 C40 -64.8(3) . . . . ?
C38 O39 C40 C41 -172.6(3) . . . . ?
C38 O39 C40 C41B -151.9(8) . . . . ?
O39 C40 C41 O42 73.0(4) . . . . ?
O39 C40 C41B O42B 88(2) . . . . ?
C40 C41 O42 C43 168.7(3) . . . . ?
C40 C41B O42B C43B -172.9(17) . . . . ?
C41 C40 C41B O42B -174(7) . . . . ?
C41 O42 C43 C44 -107.7(4) . . . . ?
O42 C43 C44 C43B -41.6(8) . . . . ?
O42 C43 C44 O45 63.2(4) . . . . ?
C43 C44 O45 C46 85.0(3) . . . . ?
C41B C40 C41 O42 -16(5) . . . . ?
C41B O42B C43B C44 -77(3) . . . . ?
O42B C43B C44 C43 92.7(17) . . . . ?
O42B C43B C44 O45 -9(2) . . . . ?
C43B C44 O45 C46 140.7(11) . . . . ?
C44 O45 C46 C47 -172.7(2) . . . . ?
O45 C46 C47 O11 78.8(2) . . . . ?
C47 O11 C11 C10 -167.2(2) . . . . ?
C47 O11 C11 C12 15.0(3) . . . . ?
C48 O18 C18 C17 142.8(2) . . . . ?
C48 O18 C18 C19 -38.6(3) . . . . ?
C48 C49 O50 C51 152.9(2) . . . . ?
C49 O50 C51 C52 76.8(3) . . . . ?
O50 C51 C52 O53 -76.5(3) . . . . ?
C51 C52 O53 C54 -165.5(2) . . . . ?
C52 O53 C54 C55 -174.0(2) . . . . ?
O53 C54 C55 O56 -68.2(3) . . . . ?
C54 C55 O56 C57 91.4(2) . . . . ?
C55 O56 C57 C58 -176.21(19) . . . . ?
O56 C57 C58 O25 -177.91(18) . . . . ?
C58 O25 C25 C24 142.6(2) . . . . ?
C58 O25 C25 C26 -40.4(3) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_1-IV
_database_code_depnum_ccdc_archive 'CCDC 1042082'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-01-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_vrf_PLAT410_1-IV                
;
PROBLEM: Short Intra H...H Contact  H46A   ..  H43C    ..       1.06 Ang.  
RESPONSE: Disordered -OCH2- unit caused this alert.
;
_chemical_name_common            
'C-methyl tetramethoxy resorcinarene bis-crown-5 dichloromethane methanol solvate'
_chemical_name_systematic        
'C-methyl tetramethoxy resorcinarene bis-crown-5 dichloromethane methanol solvate'
_chemical_formula_moiety         'C52 H68 O14, C H2 Cl2, C H4 O'
_chemical_formula_sum            'C54 H74 Cl2 O15'
_chemical_formula_weight         1034.03
_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'
Cl Cl 0.3639 0.7018 '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'

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

_cell_length_a                   17.9718(4)
_cell_length_b                   19.3215(3)
_cell_length_c                   15.5981(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.1831(17)
_cell_angle_gamma                90
_cell_volume                     5294.30(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8086
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.8090
_cell_measurement_theta_min      4.0930
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            17795
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.229
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.9834
_diffrn_measured_fraction_theta_max 0.9464
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013   37.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   35.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013   77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00   91.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00  117.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00  105.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   77.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  174.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000   90.0000 80
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0559783000
_diffrn_orient_matrix_UB_12      -0.0612090000
_diffrn_orient_matrix_UB_13      -0.0165320000
_diffrn_orient_matrix_UB_21      0.0667566000
_diffrn_orient_matrix_UB_22      -0.0502248000
_diffrn_orient_matrix_UB_23      0.0003525000
_diffrn_orient_matrix_UB_31      0.0092459000
_diffrn_orient_matrix_UB_32      -0.0099637000
_diffrn_orient_matrix_UB_33      0.0996990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7796
_reflns_number_total             10237
_reflns_odcompleteness_completeness 98.34
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.083
_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)+(0.1903P)²+5.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2789
_refine_ls_wR_factor_ref         0.2996
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1-C102 = Cl2A-C102 = Cl2-C102
 1.79 with sigma of 0.02
 O53-C52A \\sim O53-C52
 with sigma of 0.02
 O18-C48 \\sim O18-C48A
 with sigma of 0.02
 C49-C48 \\sim C49A-C48A
 with sigma of 0.02
 O50-C49 \\sim O50A-C49A
 with sigma of 0.02
 O42-C41 \\sim O42A-C41
 with sigma of 0.02
 O42-C43 \\sim O42A-C43A
 with sigma of 0.02
 C52A-C51A \\sim C52-C51
 with sigma of 0.02
 O50A-C51A \\sim O50-C51
 with sigma of 0.02
3. Rigid bond restraints
 O50A, O50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O42, O42A, C43, C43A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51A, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C48, C48A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O50A \\sim O50: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O42 \\sim O42A \\sim C43 \\sim C43A: within 1.7A with sigma of 0.04 and sigma 
for terminal atoms of 0.08
C51 \\sim C51A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 
0.08
C48 \\sim C48A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 
0.08
Uanis(Cl2) = Uanis(Cl2A)
Uanis(O42A) = Uanis(O42)
5. Others
 Sof(O50A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(O50)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(O42A)=Sof(H41C)=Sof(H41D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(H44C)=
 Sof(H44D)=1-FVAR(2)
 Sof(O42)=Sof(H41A)=Sof(H41B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H44A)=Sof(H44B)=
 FVAR(2)
 Sof(Cl2A)=Sof(H10C)=Sof(H10D)=1-FVAR(3)
 Sof(Cl2)=Sof(H10A)=Sof(H10B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C102(H10A,H10B), C102(H10C,H10D), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,
 H40B), C41(H41A,H41B), C41(H41C,H41D), C43(H43A,H43B), C43A(H43C,H43D),
 C44(H44A,H44B), C44(H44C,H44D), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C48A(H48C,H48D), C49(H49A,H49B), C49A(H49C,H49D), C51(H51A,H51B), C51A(H51C,
 H51D), C52(H52A,H52B), C52A(H52C,H52D), C54(H54A,H54B), C55(H55A,H55B),
 C57(H57A,H57B), C58(H58A,H58B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C101(H10E,H10F,H10G)
6.e Idealised tetrahedral OH refined as rotating group:
 O100(H100)
;
_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
Cl1 Cl 0.65274(11) 0.50161(11) 0.57192(12) 0.0905(5) Uani 1 1 d D . . . .
Cl2 Cl 0.76454(13) 0.48508(10) 0.46595(14) 0.0801(6) Uani 0.782(3) 1 d D . P A
1
Cl2A Cl 0.8098(4) 0.5220(4) 0.5288(5) 0.0801(6) Uani 0.218(3) 1 d D . P A 2
C102 C 0.7276(4) 0.5443(4) 0.5315(6) 0.096(2) Uani 1 1 d D . . . .
H10A H 0.7077 0.5847 0.4973 0.115 Uiso 0.782(3) 1 calc R U P A 1
H10B H 0.7674 0.5593 0.5802 0.115 Uiso 0.782(3) 1 calc R U P A 1
H10C H 0.7047 0.5553 0.4711 0.115 Uiso 0.218(3) 1 calc R U P A 2
H10D H 0.7338 0.5883 0.5622 0.115 Uiso 0.218(3) 1 calc R U P A 2
O4 O 0.47088(13) 0.72314(12) 0.32123(14) 0.0306(5) Uani 1 1 d . . . . .
O6 O 0.20223(15) 0.71302(15) 0.32754(18) 0.0412(6) Uani 1 1 d . . . . .
O11 O 0.59441(14) 0.60573(12) 0.01862(17) 0.0348(6) Uani 1 1 d . . . . .
O13 O 0.60094(14) 0.82142(12) 0.18013(17) 0.0355(6) Uani 1 1 d . . . . .
O18 O 0.17625(15) 0.53960(13) 0.14841(16) 0.0356(6) Uani 1 1 d D . . . .
O20 O 0.44941(14) 0.52896(12) 0.17123(16) 0.0339(5) Uani 1 1 d . . . . .
O25 O 0.00592(15) 0.79384(13) 0.16009(18) 0.0398(6) Uani 1 1 d . . . . .
O27 O -0.00539(15) 0.59957(14) -0.0401(2) 0.0428(6) Uani 1 1 d . . . . .
O39 O 0.60215(16) 0.61778(14) 0.37825(16) 0.0401(6) Uani 1 1 d . . . . .
O42 O 0.7304(2) 0.59930(18) 0.2924(3) 0.0503(10) Uani 0.884(7) 1 d D U P B 1
O42A O 0.7123(13) 0.6105(11) 0.234(2) 0.0503(10) Uani 0.116(7) 1 d D U P B 2
O45 O 0.75712(17) 0.63761(14) 0.1176(2) 0.0517(8) Uani 1 1 d . . . . .
O50 O 0.0954(3) 0.4919(2) 0.3281(5) 0.0441(13) Uani 0.690(11) 1 d D U P C 1
O50A O 0.0826(6) 0.4911(5) 0.2739(12) 0.042(3) Uani 0.310(11) 1 d D U P C 2
O53 O -0.0087(2) 0.60923(17) 0.3431(2) 0.0635(10) Uani 1 1 d D . . . .
O56 O -0.08069(17) 0.75051(16) 0.3036(2) 0.0533(8) Uani 1 1 d . . . . .
C1 C 0.24488(19) 0.78063(16) 0.2224(2) 0.0274(6) Uani 1 1 d . . . . .
C2 C 0.30530(19) 0.80358(15) 0.18636(19) 0.0257(6) Uani 1 1 d . . . . .
H2 H 0.2943 0.8331 0.1382 0.031 Uiso 1 1 calc R U . . .
C3 C 0.38081(19) 0.78516(15) 0.21783(19) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.39606(19) 0.73998(16) 0.2902(2) 0.0268(6) Uani 1 1 d . . . . .
C5 C 0.3372(2) 0.71566(17) 0.3277(2) 0.0313(7) Uani 1 1 d . . . . .
H5 H 0.3480 0.6860 0.3757 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2627(2) 0.73557(17) 0.2936(2) 0.0303(7) Uani 1 1 d . . . . .
C7 C 0.44604(18) 0.81373(15) 0.1806(2) 0.0261(6) Uani 1 1 d . . . . .
H7 H 0.4835 0.8328 0.2299 0.031 Uiso 1 1 calc R U . . .
C8 C 0.48667(19) 0.75873(15) 0.13736(19) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.44822(18) 0.70168(15) 0.09560(19) 0.0243(6) Uani 1 1 d . . . . .
H9 H 0.3966 0.6972 0.0950 0.029 Uiso 1 1 calc R U . . .
C10 C 0.48331(19) 0.65057(15) 0.0544(2) 0.0256(6) Uani 1 1 d . . . . .
C11 C 0.56004(19) 0.65838(16) 0.0555(2) 0.0282(7) Uani 1 1 d . . . . .
C12 C 0.6014(2) 0.71533(17) 0.0972(2) 0.0309(7) Uani 1 1 d . . . . .
H12 H 0.6530 0.7199 0.0982 0.037 Uiso 1 1 calc R U . . .
C13 C 0.56359(19) 0.76459(16) 0.1369(2) 0.0282(7) Uani 1 1 d . . . . .
C14 C 0.43967(18) 0.58747(15) 0.0098(2) 0.0256(6) Uani 1 1 d . . . . .
H14 H 0.4732 0.5473 0.0248 0.031 Uiso 1 1 calc R U . . .
C15 C 0.36937(18) 0.57338(14) 0.0451(2) 0.0244(6) Uani 1 1 d . . . . .
C16 C 0.29624(19) 0.58917(15) -0.0002(2) 0.0255(6) Uani 1 1 d . . . . .
H16 H 0.2904 0.6085 -0.0559 0.031 Uiso 1 1 calc R U . . .
C17 C 0.23099(19) 0.57769(15) 0.0331(2) 0.0259(6) Uani 1 1 d . . . . .
C18 C 0.24167(19) 0.54965(15) 0.1178(2) 0.0274(7) Uani 1 1 d . . . . .
C19 C 0.3136(2) 0.53290(15) 0.1656(2) 0.0286(7) Uani 1 1 d . . . . .
H19 H 0.3195 0.5140 0.2215 0.034 Uiso 1 1 calc R U . . .
C20 C 0.37675(19) 0.54458(15) 0.1291(2) 0.0267(6) Uani 1 1 d . . . . .
C21 C 0.15130(19) 0.59323(16) -0.0170(2) 0.0295(7) Uani 1 1 d . . . . .
H21 H 0.1219 0.5505 -0.0172 0.035 Uiso 1 1 calc R U . . .
C22 C 0.11200(19) 0.64817(16) 0.0276(2) 0.0286(7) Uani 1 1 d . . . . .
C23 C 0.15217(19) 0.69838(16) 0.0828(2) 0.0274(6) Uani 1 1 d . . . . .
H23 H 0.2049 0.6993 0.0906 0.033 Uiso 1 1 calc R U . . .
C24 C 0.11738(19) 0.74725(16) 0.1268(2) 0.0278(7) Uani 1 1 d . . . . .
C25 C 0.0384(2) 0.74539(17) 0.1141(2) 0.0330(7) Uani 1 1 d . . . . .
C26 C -0.0043(2) 0.69696(19) 0.0584(3) 0.0370(8) Uani 1 1 d . . . . .
H26 H -0.0571 0.6969 0.0493 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0330(2) 0.64888(17) 0.0165(2) 0.0346(7) Uani 1 1 d . . . . .
C28 C 0.16271(19) 0.80184(16) 0.1863(2) 0.0291(7) Uani 1 1 d . . . . .
H28 H 0.1387 0.8068 0.2368 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4220(2) 0.87285(16) 0.1150(2) 0.0319(7) Uani 1 1 d . . . . .
H29A H 0.3861 0.8558 0.0650 0.048 Uiso 1 1 calc R U . . .
H29B H 0.4659 0.8907 0.0965 0.048 Uiso 1 1 calc R U . . .
H29C H 0.3989 0.9091 0.1425 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4243(2) 0.59533(18) -0.0904(2) 0.0323(7) Uani 1 1 d . . . . .
H30A H 0.3919 0.6346 -0.1078 0.048 Uiso 1 1 calc R U . . .
H30B H 0.3998 0.5543 -0.1175 0.048 Uiso 1 1 calc R U . . .
H30C H 0.4717 0.6020 -0.1085 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1471(2) 0.61246(19) -0.1130(2) 0.0346(7) Uani 1 1 d . . . . .
H31A H 0.0948 0.6157 -0.1430 0.052 Uiso 1 1 calc R U . . .
H31B H 0.1721 0.5775 -0.1404 0.052 Uiso 1 1 calc R U . . .
H31C H 0.1717 0.6562 -0.1160 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1554(2) 0.87188(17) 0.1398(2) 0.0353(8) Uani 1 1 d . . . . .
H32A H 0.1813 0.9066 0.1791 0.053 Uiso 1 1 calc R U . . .
H32B H 0.1026 0.8839 0.1218 0.053 Uiso 1 1 calc R U . . .
H32C H 0.1778 0.8691 0.0892 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2188(3) 0.6799(3) 0.4106(4) 0.0702(17) Uani 1 1 d . . . . .
H33A H 0.2483 0.6390 0.4072 0.105 Uiso 1 1 calc R U . . .
H33B H 0.1721 0.6674 0.4272 0.105 Uiso 1 1 calc R U . . .
H33C H 0.2471 0.7109 0.4535 0.105 Uiso 1 1 calc R U . . .
C34 C 0.6810(2) 0.8242(2) 0.1910(3) 0.0453(9) Uani 1 1 d . . . . .
H34A H 0.6941 0.8280 0.1346 0.068 Uiso 1 1 calc R U . . .
H34B H 0.7031 0.7829 0.2197 0.068 Uiso 1 1 calc R U . . .
H34C H 0.7002 0.8638 0.2260 0.068 Uiso 1 1 calc R U . . .
C35 C 0.4594(3) 0.4961(2) 0.2549(3) 0.0468(10) Uani 1 1 d . . . . .
H35A H 0.4318 0.4532 0.2490 0.070 Uiso 1 1 calc R U . . .
H35B H 0.4405 0.5259 0.2948 0.070 Uiso 1 1 calc R U . . .
H35C H 0.5125 0.4872 0.2772 0.070 Uiso 1 1 calc R U . . .
C36 C -0.0844(2) 0.5930(2) -0.0442(4) 0.0544(11) Uani 1 1 d . . . . .
H36A H -0.1040 0.5549 -0.0816 0.082 Uiso 1 1 calc R U . . .
H36B H -0.1097 0.6349 -0.0673 0.082 Uiso 1 1 calc R U . . .
H36C H -0.0930 0.5848 0.0136 0.082 Uiso 1 1 calc R U . . .
C37 C 0.4899(2) 0.68393(19) 0.4004(2) 0.0349(7) Uani 1 1 d . . . . .
H37A H 0.4637 0.6397 0.3926 0.042 Uiso 1 1 calc R U . . .
H37B H 0.4736 0.7086 0.4474 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5744(2) 0.6724(2) 0.4239(2) 0.0400(8) Uani 1 1 d . . . . .
H38A H 0.5995 0.7149 0.4130 0.048 Uiso 1 1 calc R U . . .
H38B H 0.5888 0.6629 0.4863 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6004(2) 0.63250(19) 0.2886(2) 0.0382(8) Uani 1 1 d . . . . .
H40A H 0.6179 0.6794 0.2826 0.046 Uiso 1 1 calc R U . . .
H40B H 0.5488 0.6283 0.2546 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6516(3) 0.5818(2) 0.2558(3) 0.0441(9) Uani 1 1 d D . . . .
H41A H 0.6411 0.5352 0.2732 0.053 Uiso 0.884(7) 1 calc R U P B 1
H41B H 0.6423 0.5834 0.1923 0.053 Uiso 0.884(7) 1 calc R U P B 1
H41C H 0.6687 0.5473 0.3009 0.053 Uiso 0.116(7) 1 calc R U P B 2
H41D H 0.6224 0.5580 0.2049 0.053 Uiso 0.116(7) 1 calc R U P B 2
C43 C 0.7847(3) 0.5641(3) 0.2523(4) 0.0543(14) Uani 0.884(7) 1 d D U P B 1
H43A H 0.7610 0.5235 0.2215 0.065 Uiso 0.884(7) 1 calc R U P B 1
H43B H 0.8271 0.5487 0.2975 0.065 Uiso 0.884(7) 1 calc R U P B 1
C43A C 0.746(2) 0.5547(14) 0.194(3) 0.042(6) Uani 0.116(7) 1 d D U P B 2
H43C H 0.7164 0.5399 0.1377 0.050 Uiso 0.116(7) 1 calc R U P B 2
H43D H 0.7622 0.5156 0.2325 0.050 Uiso 0.116(7) 1 calc R U P B 2
C44 C 0.8140(3) 0.6104(2) 0.1883(4) 0.0585(12) Uani 1 1 d . . . . .
H44A H 0.8410 0.6490 0.2207 0.070 Uiso 0.884(7) 1 calc R U P B 1
H44B H 0.8506 0.5845 0.1635 0.070 Uiso 0.884(7) 1 calc R U P B 1
H44C H 0.8281 0.6408 0.2386 0.070 Uiso 0.116(7) 1 calc R U P B 2
H44D H 0.8583 0.5908 0.1709 0.070 Uiso 0.116(7) 1 calc R U P B 2
C46 C 0.7326(2) 0.5910(2) 0.0481(4) 0.0628(14) Uani 1 1 d . . . . .
H46A H 0.7214 0.5465 0.0714 0.075 Uiso 1 1 calc R U . . .
H46B H 0.7728 0.5843 0.0161 0.075 Uiso 1 1 calc R U . . .
C47 C 0.6615(2) 0.6186(2) -0.0138(3) 0.0490(11) Uani 1 1 d . . . . .
H47A H 0.6670 0.6680 -0.0214 0.059 Uiso 1 1 calc R U . . .
H47B H 0.6567 0.5967 -0.0707 0.059 Uiso 1 1 calc R U . . .
C48 C 0.1755(4) 0.5189(4) 0.2326(5) 0.0369(16) Uani 0.690(11) 1 d D U P C 1
H48A H 0.2087 0.5485 0.2743 0.044 Uiso 0.690(11) 1 calc R U P C 1
H48B H 0.1939 0.4718 0.2417 0.044 Uiso 0.690(11) 1 calc R U P C 1
C48A C 0.1905(8) 0.5482(10) 0.2436(7) 0.032(3) Uani 0.310(11) 1 d D U P C 2
H48C H 0.2221 0.5884 0.2620 0.038 Uiso 0.310(11) 1 calc R U P C 2
H48D H 0.2152 0.5076 0.2733 0.038 Uiso 0.310(11) 1 calc R U P C 2
C49 C 0.0955(4) 0.5234(6) 0.2470(4) 0.0391(16) Uani 0.690(11) 1 d D . P C 1
H49A H 0.0797 0.5714 0.2478 0.047 Uiso 0.690(11) 1 calc R U P C 1
H49B H 0.0606 0.4996 0.2003 0.047 Uiso 0.690(11) 1 calc R U P C 1
C49A C 0.1120(8) 0.5577(9) 0.2625(9) 0.035(3) Uani 0.310(11) 1 d D . P C 2
H49C H 0.1149 0.5851 0.3151 0.042 Uiso 0.310(11) 1 calc R U P C 2
H49D H 0.0791 0.5813 0.2140 0.042 Uiso 0.310(11) 1 calc R U P C 2
C51 C 0.0232(4) 0.4896(3) 0.3514(5) 0.0462(17) Uani 0.690(11) 1 d D U P C 1
H51A H 0.0204 0.4482 0.3857 0.055 Uiso 0.690(11) 1 calc R U P C 1
H51B H -0.0161 0.4863 0.2983 0.055 Uiso 0.690(11) 1 calc R U P C 1
C51A C 0.0045(8) 0.4923(7) 0.2788(15) 0.062(5) Uani 0.310(11) 1 d D U P C 2
H51C H -0.0120 0.4452 0.2851 0.075 Uiso 0.310(11) 1 calc R U P C 2
H51D H -0.0248 0.5101 0.2237 0.075 Uiso 0.310(11) 1 calc R U P C 2
C52 C 0.0072(4) 0.5511(4) 0.4026(6) 0.0468(17) Uani 0.690(11) 1 d D . P C 1
H52A H -0.0362 0.5420 0.4288 0.056 Uiso 0.690(11) 1 calc R U P C 1
H52B H 0.0509 0.5611 0.4492 0.056 Uiso 0.690(11) 1 calc R U P C 1
C52A C -0.0137(12) 0.5347(7) 0.3518(15) 0.059(5) Uani 0.310(11) 1 d D . P C 2
H52C H -0.0650 0.5233 0.3576 0.070 Uiso 0.310(11) 1 calc R U P C 2
H52D H 0.0205 0.5209 0.4059 0.070 Uiso 0.310(11) 1 calc R U P C 2
C54 C -0.0053(3) 0.6684(3) 0.3965(3) 0.0559(11) Uani 1 1 d . . . . .
H54A H 0.0402 0.6668 0.4428 0.067 Uiso 1 1 calc R U . . .
H54B H -0.0492 0.6696 0.4235 0.067 Uiso 1 1 calc R U . . .
C55 C -0.0040(2) 0.7314(2) 0.3421(3) 0.0492(10) Uani 1 1 d . . . . .
H55A H 0.0212 0.7689 0.3782 0.059 Uiso 1 1 calc R U . . .
H55B H 0.0238 0.7221 0.2964 0.059 Uiso 1 1 calc R U . . .
C57 C -0.0878(2) 0.8089(2) 0.2474(3) 0.0473(10) Uani 1 1 d . . . . .
H57A H -0.0517 0.8440 0.2742 0.057 Uiso 1 1 calc R U . . .
H57B H -0.1385 0.8281 0.2413 0.057 Uiso 1 1 calc R U . . .
C58 C -0.0743(2) 0.7924(3) 0.1577(3) 0.0509(10) Uani 1 1 d . . . . .
H58A H -0.0945 0.7469 0.1396 0.061 Uiso 1 1 calc R U . . .
H58B H -0.1001 0.8260 0.1156 0.061 Uiso 1 1 calc R U . . .
O100 O 0.7943(5) 0.6640(4) 0.4528(5) 0.145(3) Uani 1 1 d . . . . .
H100 H 0.7822 0.6438 0.4056 0.218 Uiso 1 1 calc R U . . .
C101 C 0.7850(3) 0.7324(4) 0.4401(6) 0.092(2) Uani 1 1 d . . . . .
H10E H 0.7411 0.7408 0.3943 0.138 Uiso 1 1 calc R U . . .
H10F H 0.8293 0.7514 0.4236 0.138 Uiso 1 1 calc R U . . .
H10G H 0.7781 0.7539 0.4933 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C102 1.802(8) . ?
Cl2 C102 1.756(7) . ?
Cl2A C102 1.547(9) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
O4 C4 1.369(4) . ?
O4 C37 1.427(4) . ?
O6 C6 1.376(4) . ?
O6 C33 1.419(5) . ?
O11 C11 1.377(4) . ?
O11 C47 1.425(4) . ?
O13 C13 1.386(4) . ?
O13 C34 1.414(5) . ?
O18 C18 1.373(4) . ?
O18 C48 1.376(7) . ?
O18 C48A 1.462(11) . ?
O20 C20 1.366(4) . ?
O20 C35 1.428(4) . ?
O25 C25 1.381(4) . ?
O25 C58 1.434(5) . ?
O27 C27 1.381(4) . ?
O27 C36 1.413(5) . ?
O39 C38 1.421(4) . ?
O39 C40 1.420(4) . ?
O42 C41 1.451(6) . ?
O42 C43 1.436(6) . ?
O42A C41 1.329(17) . ?
O42A C43A 1.441(19) . ?
O45 C44 1.436(6) . ?
O45 C46 1.407(5) . ?
O50 C49 1.404(8) . ?
O50 C51 1.421(7) . ?
O50A C49A 1.416(14) . ?
O50A C51A 1.422(13) . ?
O53 C52 1.447(7) . ?
O53 C52A 1.452(13) . ?
O53 C54 1.407(6) . ?
O56 C55 1.430(5) . ?
O56 C57 1.419(6) . ?
C1 C2 1.396(5) . ?
C1 C6 1.395(5) . ?
C1 C28 1.521(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(5) . ?
C3 C4 1.408(4) . ?
C3 C7 1.518(4) . ?
C4 C5 1.393(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.525(4) . ?
C7 C29 1.534(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(4) . ?
C10 C11 1.384(5) . ?
C10 C14 1.535(4) . ?
C11 C12 1.408(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.506(4) . ?
C14 C30 1.535(4) . ?
C15 C16 1.389(5) . ?
C15 C20 1.404(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(4) . ?
C17 C18 1.403(5) . ?
C17 C21 1.510(5) . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(5) . ?
C21 H21 0.9800 . ?
C21 C22 1.523(4) . ?
C21 C31 1.529(5) . ?
C22 C23 1.393(4) . ?
C22 C27 1.393(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(4) . ?
C24 C25 1.392(5) . ?
C24 C28 1.523(4) . ?
C25 C26 1.392(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C28 H28 0.9800 . ?
C28 C32 1.528(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.502(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.507(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.516(7) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C43A C44 1.65(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 H44D 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.526(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.503(9) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.512(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.493(10) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.494(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.487(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.503(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
O100 H100 0.8200 . ?
O100 C101 1.341(10) . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 H10G 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
Cl1 C102 H10A 110.1 . . ?
Cl1 C102 H10B 110.1 . . ?
Cl1 C102 H10C 104.2 . . ?
Cl1 C102 H10D 104.2 . . ?
Cl2 C102 Cl1 107.9(4) . . ?
Cl2 C102 H10A 110.1 . . ?
Cl2 C102 H10B 110.1 . . ?
Cl2A C102 Cl1 132.0(6) . . ?
Cl2A C102 H10C 104.2 . . ?
Cl2A C102 H10D 104.2 . . ?
H10A C102 H10B 108.4 . . ?
H10C C102 H10D 105.5 . . ?
C4 O4 C37 118.0(3) . . ?
C6 O6 C33 117.6(3) . . ?
C11 O11 C47 120.5(3) . . ?
C13 O13 C34 117.7(3) . . ?
C18 O18 C48 123.7(4) . . ?
C18 O18 C48A 111.0(6) . . ?
C20 O20 C35 117.4(3) . . ?
C25 O25 C58 120.4(3) . . ?
C27 O27 C36 116.9(3) . . ?
C40 O39 C38 114.0(3) . . ?
C43 O42 C41 114.5(4) . . ?
C41 O42A C43A 104(2) . . ?
C46 O45 C44 114.5(4) . . ?
C49 O50 C51 114.7(5) . . ?
C49A O50A C51A 113.0(10) . . ?
C54 O53 C52 105.9(5) . . ?
C54 O53 C52A 138.3(9) . . ?
C57 O56 C55 114.7(3) . . ?
C2 C1 C28 122.9(3) . . ?
C6 C1 C2 116.8(3) . . ?
C6 C1 C28 120.3(3) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 C1 124.2(3) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C7 123.2(3) . . ?
C4 C3 C7 119.8(3) . . ?
O4 C4 C3 116.2(3) . . ?
O4 C4 C5 123.2(3) . . ?
C5 C4 C3 120.6(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
O6 C6 C1 115.9(3) . . ?
O6 C6 C5 122.8(3) . . ?
C5 C6 C1 121.3(3) . . ?
C3 C7 H7 107.1 . . ?
C3 C7 C8 113.3(2) . . ?
C3 C7 C29 113.2(3) . . ?
C8 C7 H7 107.1 . . ?
C8 C7 C29 108.5(3) . . ?
C29 C7 H7 107.1 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 C13 117.4(3) . . ?
C13 C8 C7 121.1(3) . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.2(3) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C14 122.2(3) . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 C14 120.3(3) . . ?
O11 C11 C10 116.6(3) . . ?
O11 C11 C12 122.1(3) . . ?
C10 C11 C12 121.2(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
O13 C13 C8 116.3(3) . . ?
O13 C13 C12 121.9(3) . . ?
C12 C13 C8 121.8(3) . . ?
C10 C14 H14 106.9 . . ?
C10 C14 C30 110.3(3) . . ?
C15 C14 C10 111.4(2) . . ?
C15 C14 H14 106.9 . . ?
C15 C14 C30 114.0(3) . . ?
C30 C14 H14 106.9 . . ?
C16 C15 C14 123.4(3) . . ?
C16 C15 C20 117.1(3) . . ?
C20 C15 C14 119.5(3) . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.7(3) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C21 123.7(3) . . ?
C18 C17 C21 119.4(3) . . ?
O18 C18 C17 115.2(3) . . ?
O18 C18 C19 123.3(3) . . ?
C19 C18 C17 121.5(3) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
O20 C20 C15 115.4(3) . . ?
O20 C20 C19 123.2(3) . . ?
C19 C20 C15 121.4(3) . . ?
C17 C21 H21 106.6 . . ?
C17 C21 C22 112.5(3) . . ?
C17 C21 C31 113.6(3) . . ?
C22 C21 H21 106.6 . . ?
C22 C21 C31 110.3(3) . . ?
C31 C21 H21 106.6 . . ?
C23 C22 C21 122.6(3) . . ?
C23 C22 C27 116.8(3) . . ?
C27 C22 C21 120.6(3) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.3(3) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 117.6(3) . . ?
C23 C24 C28 122.2(3) . . ?
C25 C24 C28 120.2(3) . . ?
O25 C25 C24 116.0(3) . . ?
O25 C25 C26 122.8(3) . . ?
C24 C25 C26 121.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
O27 C27 C22 115.5(3) . . ?
O27 C27 C26 122.5(3) . . ?
C26 C27 C22 122.0(3) . . ?
C1 C28 C24 113.0(3) . . ?
C1 C28 H28 106.7 . . ?
C1 C28 C32 113.1(3) . . ?
C24 C28 H28 106.7 . . ?
C24 C28 C32 110.0(3) . . ?
C32 C28 H28 106.7 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 H37A 109.8 . . ?
O4 C37 H37B 109.8 . . ?
O4 C37 C38 109.6(3) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
O39 C38 C37 115.6(3) . . ?
O39 C38 H38A 108.4 . . ?
O39 C38 H38B 108.4 . . ?
C37 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
O39 C40 H40A 110.0 . . ?
O39 C40 H40B 110.0 . . ?
O39 C40 C41 108.4(3) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
O42 C41 C40 109.3(3) . . ?
O42 C41 H41A 109.8 . . ?
O42 C41 H41B 109.8 . . ?
O42A C41 C40 114.1(10) . . ?
O42A C41 H41C 108.7 . . ?
O42A C41 H41D 108.7 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C40 C41 H41C 108.7 . . ?
C40 C41 H41D 108.7 . . ?
H41A C41 H41B 108.3 . . ?
H41C C41 H41D 107.6 . . ?
O42 C43 H43A 109.3 . . ?
O42 C43 H43B 109.3 . . ?
O42 C43 C44 111.6(4) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
O42A C43A H43C 114.4 . . ?
O42A C43A H43D 114.4 . . ?
O42A C43A C44 85.4(17) . . ?
H43C C43A H43D 111.6 . . ?
C44 C43A H43C 114.4 . . ?
C44 C43A H43D 114.4 . . ?
O45 C44 C43 115.5(4) . . ?
O45 C44 C43A 82.2(15) . . ?
O45 C44 H44A 108.4 . . ?
O45 C44 H44B 108.4 . . ?
O45 C44 H44C 114.9 . . ?
O45 C44 H44D 114.9 . . ?
C43 C44 H44A 108.4 . . ?
C43 C44 H44B 108.4 . . ?
C43A C44 H44C 114.9 . . ?
C43A C44 H44D 114.9 . . ?
H44A C44 H44B 107.5 . . ?
H44C C44 H44D 112.0 . . ?
O45 C46 H46A 109.6 . . ?
O45 C46 H46B 109.6 . . ?
O45 C46 C47 110.4(3) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
O11 C47 C46 111.9(4) . . ?
O11 C47 H47A 109.2 . . ?
O11 C47 H47B 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O18 C48 H48A 109.8 . . ?
O18 C48 H48B 109.8 . . ?
O18 C48 C49 109.2(5) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
O18 C48A H48C 111.0 . . ?
O18 C48A H48D 111.0 . . ?
O18 C48A C49A 104.0(10) . . ?
H48C C48A H48D 109.0 . . ?
C49A C48A H48C 111.0 . . ?
C49A C48A H48D 111.0 . . ?
O50 C49 C48 106.9(5) . . ?
O50 C49 H49A 110.3 . . ?
O50 C49 H49B 110.3 . . ?
C48 C49 H49A 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
O50A C49A C48A 107.6(12) . . ?
O50A C49A H49C 110.2 . . ?
O50A C49A H49D 110.2 . . ?
C48A C49A H49C 110.2 . . ?
C48A C49A H49D 110.2 . . ?
H49C C49A H49D 108.5 . . ?
O50 C51 H51A 108.8 . . ?
O50 C51 H51B 108.8 . . ?
O50 C51 C52 113.7(5) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
O50A C51A H51C 108.4 . . ?
O50A C51A H51D 108.4 . . ?
O50A C51A C52A 115.3(15) . . ?
H51C C51A H51D 107.5 . . ?
C52A C51A H51C 108.4 . . ?
C52A C51A H51D 108.4 . . ?
O53 C52 C51 107.9(6) . . ?
O53 C52 H52A 110.1 . . ?
O53 C52 H52B 110.1 . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
O53 C52A C51A 116.3(12) . . ?
O53 C52A H52C 108.2 . . ?
O53 C52A H52D 108.2 . . ?
C51A C52A H52C 108.2 . . ?
C51A C52A H52D 108.2 . . ?
H52C C52A H52D 107.4 . . ?
O53 C54 H54A 109.8 . . ?
O53 C54 H54B 109.8 . . ?
O53 C54 C55 109.3(4) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
O56 C55 C54 108.8(4) . . ?
O56 C55 H55A 109.9 . . ?
O56 C55 H55B 109.9 . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
O56 C57 H57A 108.9 . . ?
O56 C57 H57B 108.9 . . ?
O56 C57 C58 113.3(4) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
O25 C58 C57 109.3(4) . . ?
O25 C58 H58A 109.8 . . ?
O25 C58 H58B 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
C101 O100 H100 109.5 . . ?
O100 C101 H10E 109.5 . . ?
O100 C101 H10F 109.5 . . ?
O100 C101 H10G 109.5 . . ?
H10E C101 H10F 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O100 H100 O42 0.82 2.01 2.815(9) 167.9 .

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
O4 C4 C5 C6 179.1(3) . . . . ?
O4 C37 C38 O39 -80.6(4) . . . . ?
O11 C11 C12 C13 -176.7(3) . . . . ?
O18 C18 C19 C20 179.7(3) . . . . ?
O18 C48 C49 O50 171.0(7) . . . . ?
O18 C48A C49A O50A 87.6(16) . . . . ?
O25 C25 C26 C27 -178.2(3) . . . . ?
O39 C40 C41 O42 -73.0(4) . . . . ?
O39 C40 C41 O42A -114.3(17) . . . . ?
O42 C43 C44 O45 -58.6(6) . . . . ?
O42 C43 C44 C43A -89.6(14) . . . . ?
O42A C43A C44 O45 -75(2) . . . . ?
O42A C43A C44 C43 77(2) . . . . ?
O45 C46 C47 O11 -80.7(4) . . . . ?
O50 C51 C52 O53 73.7(7) . . . . ?
O50A C51A C52A O53 71(2) . . . . ?
O53 C54 C55 O56 86.0(4) . . . . ?
O56 C57 C58 O25 -84.1(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C7 -176.7(3) . . . . ?
C2 C1 C6 O6 -179.4(3) . . . . ?
C2 C1 C6 C5 1.1(5) . . . . ?
C2 C1 C28 C24 99.2(4) . . . . ?
C2 C1 C28 C32 -26.7(4) . . . . ?
C2 C3 C4 O4 -179.1(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C7 C8 -115.3(3) . . . . ?
C2 C3 C7 C29 8.9(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C7 C8 C9 31.8(4) . . . . ?
C3 C7 C8 C13 -149.5(3) . . . . ?
C4 O4 C37 C38 -178.8(3) . . . . ?
C4 C3 C7 C8 67.5(4) . . . . ?
C4 C3 C7 C29 -168.3(3) . . . . ?
C4 C5 C6 O6 179.7(3) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C1 C28 C24 -79.8(4) . . . . ?
C6 C1 C28 C32 154.3(3) . . . . ?
C7 C3 C4 O4 -1.8(4) . . . . ?
C7 C3 C4 C5 177.2(3) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C13 O13 2.1(4) . . . . ?
C7 C8 C13 C12 -179.5(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C9 C10 C14 179.1(3) . . . . ?
C9 C8 C13 O13 -179.1(3) . . . . ?
C9 C8 C13 C12 -0.7(5) . . . . ?
C9 C10 C11 O11 176.7(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C9 C10 C14 C15 -22.3(4) . . . . ?
C9 C10 C14 C30 105.4(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C10 C14 C15 C16 104.4(3) . . . . ?
C10 C14 C15 C20 -73.7(3) . . . . ?
C11 O11 C47 C46 104.0(4) . . . . ?
C11 C10 C14 C15 157.4(3) . . . . ?
C11 C10 C14 C30 -75.0(4) . . . . ?
C11 C12 C13 O13 179.1(3) . . . . ?
C11 C12 C13 C8 0.8(5) . . . . ?
C13 C8 C9 C10 0.5(4) . . . . ?
C14 C10 C11 O11 -2.9(4) . . . . ?
C14 C10 C11 C12 -179.0(3) . . . . ?
C14 C15 C16 C17 -178.5(3) . . . . ?
C14 C15 C20 O20 -2.5(4) . . . . ?
C14 C15 C20 C19 177.8(3) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C15 C16 C17 C21 -178.5(3) . . . . ?
C16 C15 C20 O20 179.2(3) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C16 C17 C18 O18 179.5(3) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C16 C17 C21 C22 -117.4(3) . . . . ?
C16 C17 C21 C31 8.8(4) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C17 C21 C22 C23 26.2(4) . . . . ?
C17 C21 C22 C27 -151.9(3) . . . . ?
C18 O18 C48 C49 171.7(5) . . . . ?
C18 O18 C48A C49A 163.1(9) . . . . ?
C18 C17 C21 C22 63.1(4) . . . . ?
C18 C17 C21 C31 -170.7(3) . . . . ?
C18 C19 C20 O20 -179.3(3) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C21 C17 C18 O18 -0.9(4) . . . . ?
C21 C17 C18 C19 178.4(3) . . . . ?
C21 C22 C23 C24 -177.4(3) . . . . ?
C21 C22 C27 O27 -3.2(5) . . . . ?
C21 C22 C27 C26 178.1(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C24 C28 -179.6(3) . . . . ?
C23 C22 C27 O27 178.5(3) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C23 C24 C25 O25 178.9(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C23 C24 C28 C1 -24.0(4) . . . . ?
C23 C24 C28 C32 103.5(4) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 O25 C58 C57 140.5(4) . . . . ?
C25 C24 C28 C1 156.6(3) . . . . ?
C25 C24 C28 C32 -75.8(4) . . . . ?
C25 C26 C27 O27 -179.6(3) . . . . ?
C25 C26 C27 C22 -1.0(6) . . . . ?
C27 C22 C23 C24 0.8(5) . . . . ?
C28 C1 C2 C3 179.9(3) . . . . ?
C28 C1 C6 O6 -0.3(4) . . . . ?
C28 C1 C6 C5 -179.8(3) . . . . ?
C28 C24 C25 O25 -1.8(5) . . . . ?
C28 C24 C25 C26 178.4(3) . . . . ?
C29 C7 C8 C9 -94.9(3) . . . . ?
C29 C7 C8 C13 83.8(3) . . . . ?
C30 C14 C15 C16 -21.3(4) . . . . ?
C30 C14 C15 C20 160.6(3) . . . . ?
C31 C21 C22 C23 -101.8(4) . . . . ?
C31 C21 C22 C27 80.1(4) . . . . ?
C33 O6 C6 C1 -166.5(4) . . . . ?
C33 O6 C6 C5 13.0(6) . . . . ?
C34 O13 C13 C8 171.8(3) . . . . ?
C34 O13 C13 C12 -6.6(5) . . . . ?
C35 O20 C20 C15 -176.7(3) . . . . ?
C35 O20 C20 C19 3.0(5) . . . . ?
C36 O27 C27 C22 172.1(4) . . . . ?
C36 O27 C27 C26 -9.2(5) . . . . ?
C37 O4 C4 C3 173.0(3) . . . . ?
C37 O4 C4 C5 -5.8(4) . . . . ?
C38 O39 C40 C41 163.1(3) . . . . ?
C40 O39 C38 C37 71.8(4) . . . . ?
C41 O42 C43 C44 101.8(5) . . . . ?
C41 O42A C43A C44 -176(2) . . . . ?
C43 O42 C41 O42A -63.0(16) . . . . ?
C43 O42 C41 C40 -167.7(4) . . . . ?
C43A O42A C41 O42 97(3) . . . . ?
C43A O42A C41 C40 -172(2) . . . . ?
C44 O45 C46 C47 168.2(4) . . . . ?
C46 O45 C44 C43 -79.8(5) . . . . ?
C46 O45 C44 C43A -61.1(10) . . . . ?
C47 O11 C11 C10 156.0(3) . . . . ?
C47 O11 C11 C12 -28.0(5) . . . . ?
C48 O18 C18 C17 -173.5(5) . . . . ?
C48 O18 C18 C19 7.2(6) . . . . ?
C48 O18 C48A C49A -71.7(16) . . . . ?
C48A O18 C18 C17 -148.4(8) . . . . ?
C48A O18 C18 C19 32.3(9) . . . . ?
C48A O18 C48 C49 105.1(17) . . . . ?
C49 O50 C51 C52 -90.4(9) . . . . ?
C49A O50A C51A C52A -60(2) . . . . ?
C51 O50 C49 C48 -178.3(6) . . . . ?
C51A O50A C49A C48A -170.9(14) . . . . ?
C52 O53 C52A C51A -139(3) . . . . ?
C52 O53 C54 C55 167.7(4) . . . . ?
C52A O53 C52 C51 31.1(13) . . . . ?
C52A O53 C54 C55 -177.4(13) . . . . ?
C54 O53 C52 C51 -166.3(5) . . . . ?
C54 O53 C52A C51A -164.7(10) . . . . ?
C55 O56 C57 C58 78.9(5) . . . . ?
C57 O56 C55 C54 -178.0(4) . . . . ?
C58 O25 C25 C24 -174.4(3) . . . . ?
C58 O25 C25 C26 5.3(5) . . . . ?

_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.
;
_shelxl_version_number           2013-4
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/methanol'
####################################################################### 
# 
# 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_1-V
_database_code_depnum_ccdc_archive 'CCDC 1042083'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_vrf_PLAT029_1-V                 
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.959 Note  
RESPONSE: Weakly diffracting crystal.
;
_chemical_name_common            
;
C-methyl tetramethoxy resorcinarene bis-crown-5 chloroform solvate
;
_chemical_name_systematic        
'C-methyl tetramethoxy resorcinarene bis-crown-5 chloroform solvate'
_chemical_formula_moiety         'C52 H68 O14, 3(C H Cl3)'
_chemical_formula_sum            'C55 H71 Cl9 O14'
_chemical_formula_weight         1275.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H71 O14 Cl9'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.5687(4)
_cell_length_b                   23.0884(5)
_cell_length_c                   15.7904(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.034(2)
_cell_angle_gamma                90.00
_cell_volume                     6090.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5375
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.8210
_cell_measurement_theta_min      3.2870
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21409
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   54.00   0.5000   87.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4421   57.0000  -30.0000 174

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   84.00   0.5000   87.0000
omega____ theta____ kappa____ phi______ frames
    -       15.3015   57.0000  120.0000 174
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0381675000
_diffrn_orient_matrix_UB_12      0.0125373000
_diffrn_orient_matrix_UB_13      -0.0060041000
_diffrn_orient_matrix_UB_21      0.0167795000
_diffrn_orient_matrix_UB_22      0.0280402000
_diffrn_orient_matrix_UB_23      0.0010671000
_diffrn_orient_matrix_UB_31      -0.0079334000
_diffrn_orient_matrix_UB_32      -0.0009650000
_diffrn_orient_matrix_UB_33      -0.0468347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7502
_reflns_number_total             11877
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.094
_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     711
_refine_ls_number_reflns         11877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0860
_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     
'calc w=1/[σ²(Fo²)+(0.1263P)²+14.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2632
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C21(H21), C14(H14), C7(H7), C100(H100), C101(H101), C102(H102)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B),
  C57(H57A,H57B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C23(H23), C26(H26), C16(H16), C19(H19), C9(H9), C12(H12)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl1 Cl 0.52934(16) 0.43785(11) 0.9349(3) 0.1298(12) Uani 1 d . . .
Cl2 Cl 0.4376(2) 0.40836(12) 1.05253(18) 0.1306(12) Uani 1 d . . .
Cl3 Cl 0.36093(18) 0.43373(14) 0.8713(3) 0.1402(12) Uani 1 d . . .
Cl4 Cl 0.32113(10) 0.56001(9) 0.48494(15) 0.0788(6) Uani 1 d . . .
Cl5 Cl 0.15350(9) 0.57343(8) 0.46001(11) 0.0613(4) Uani 1 d . . .
Cl6 Cl 0.21138(17) 0.54691(11) 0.31148(15) 0.1048(8) Uani 1 d . . .
Cl7 Cl 0.85158(13) 0.56004(9) 0.27554(12) 0.0759(6) Uani 1 d . . .
Cl8 Cl 0.85463(11) 0.55849(9) 0.09421(11) 0.0716(5) Uani 1 d . . .
Cl9 Cl 1.00185(11) 0.55669(8) 0.23801(12) 0.0721(5) Uani 1 d . . .
O6 O 0.26308(18) 0.25366(13) 0.4758(2) 0.0327(8) Uani 1 d . . .
O4 O -0.02610(17) 0.26610(12) 0.3548(2) 0.0249(7) Uani 1 d . . .
O27 O 0.43515(19) 0.44320(17) 0.2603(2) 0.0397(9) Uani 1 d . . .
O25 O 0.43856(18) 0.40439(15) 0.5631(2) 0.0318(7) Uani 1 d . . .
O20 O 0.01026(18) 0.25491(13) 0.0985(2) 0.0318(7) Uani 1 d . . .
O18 O 0.29544(18) 0.29051(14) 0.2155(2) 0.0308(7) Uani 1 d . . .
O13 O -0.19073(18) 0.40190(15) 0.3201(2) 0.0322(8) Uani 1 d . . .
O11 O -0.18867(18) 0.38585(15) 0.0145(2) 0.0330(8) Uani 1 d . . .
O39 O -0.14591(19) 0.18750(13) 0.2080(2) 0.0322(7) Uani 1 d . . .
O42 O -0.2663(2) 0.21715(16) 0.0438(2) 0.0413(9) Uani 1 d . . .
O45 O -0.2794(2) 0.30208(17) -0.1108(2) 0.0404(9) Uani 1 d . . .
O50 O 0.4248(2) 0.21597(15) 0.3572(2) 0.0405(9) Uani 1 d . . .
O53 O 0.5408(2) 0.2447(2) 0.5236(2) 0.0559(11) Uani 1 d . . .
O56 O 0.5495(2) 0.32420(17) 0.6851(2) 0.0419(9) Uani 1 d . . .
C3 C 0.0511(2) 0.34917(17) 0.4078(3) 0.0194(8) Uani 1 d . . .
C2 C 0.1255(2) 0.37411(18) 0.4445(3) 0.0207(9) Uani 1 d . . .
H2 H 0.1279 0.4147 0.4546 0.025 Uiso 1 calc . . R
C1 C 0.1977(2) 0.34323(18) 0.4677(3) 0.0216(9) Uani 1 d . . .
C6 C 0.1920(3) 0.28358(18) 0.4516(3) 0.0246(9) Uani 1 d . . .
C5 C 0.1184(3) 0.25701(18) 0.4140(3) 0.0239(9) Uani 1 d . . .
H5 H 0.1160 0.2165 0.4033 0.029 Uiso 1 calc . . R
C4 C 0.0487(2) 0.28906(18) 0.3921(3) 0.0218(9) Uani 1 d . . .
C28 C 0.2784(2) 0.37252(19) 0.5111(3) 0.0233(9) Uani 1 d . . .
H28 H 0.3144 0.3422 0.5479 0.028 Uiso 1 calc . . R
C24 C 0.3187(2) 0.39372(18) 0.4435(3) 0.0224(9) Uani 1 d . . .
C23 C 0.2807(2) 0.39550(17) 0.3526(3) 0.0210(9) Uani 1 d . . .
H23 H 0.2256 0.3855 0.3313 0.025 Uiso 1 calc . . R
C22 C 0.3188(3) 0.41114(19) 0.2902(3) 0.0242(9) Uani 1 d . . .
C27 C 0.3982(3) 0.4276(2) 0.3231(3) 0.0293(10) Uani 1 d . . .
C26 C 0.4394(3) 0.4274(2) 0.4135(3) 0.0291(10) Uani 1 d . . .
H26 H 0.4937 0.4395 0.4346 0.035 Uiso 1 calc . . R
C25 C 0.3999(3) 0.40911(19) 0.4730(3) 0.0255(9) Uani 1 d . . .
C21 C 0.2773(3) 0.4086(2) 0.1896(3) 0.0302(10) Uani 1 d . . .
H21 H 0.3170 0.3910 0.1634 0.036 Uiso 1 calc . . R
C17 C 0.2054(2) 0.36795(19) 0.1654(3) 0.0234(9) Uani 1 d . . .
C16 C 0.1268(3) 0.38657(19) 0.1284(3) 0.0252(9) Uani 1 d . . .
H16 H 0.1177 0.4269 0.1183 0.030 Uiso 1 calc . . R
C15 C 0.0606(3) 0.34995(19) 0.1052(3) 0.0240(9) Uani 1 d . . .
C20 C 0.0758(3) 0.29101(18) 0.1207(3) 0.0224(9) Uani 1 d . . .
C19 C 0.1535(3) 0.2704(2) 0.1567(3) 0.0263(9) Uani 1 d . . .
H19 H 0.1628 0.2301 0.1663 0.032 Uiso 1 calc . . R
C18 C 0.2171(2) 0.30840(19) 0.1787(3) 0.0234(9) Uani 1 d . . .
C14 C -0.0247(2) 0.37233(19) 0.0647(3) 0.0242(9) Uani 1 d . . .
H14 H -0.0547 0.3424 0.0214 0.029 Uiso 1 calc . . R
C10 C -0.0687(3) 0.38053(18) 0.1333(3) 0.0221(9) Uani 1 d . . .
C9 C -0.0304(2) 0.38004(17) 0.2246(3) 0.0212(9) Uani 1 d . . .
H9 H 0.0261 0.3752 0.2452 0.025 Uiso 1 calc . . R
C8 C -0.0704(2) 0.38622(17) 0.2876(3) 0.0205(9) Uani 1 d . . .
C13 C -0.1532(2) 0.39538(19) 0.2559(3) 0.0241(9) Uani 1 d . . .
C12 C -0.1938(3) 0.3973(2) 0.1654(3) 0.0279(10) Uani 1 d . . .
H12 H -0.2499 0.4042 0.1449 0.034 Uiso 1 calc . . R
C11 C -0.1516(3) 0.3888(2) 0.1052(3) 0.0264(10) Uani 1 d . . .
C7 C -0.0268(2) 0.38284(18) 0.3872(3) 0.0225(9) Uani 1 d . . .
H7 H -0.0624 0.3608 0.4145 0.027 Uiso 1 calc . . R
C32 C 0.2720(3) 0.4207(2) 0.5757(3) 0.0338(11) Uani 1 d . . .
H32A H 0.2396 0.4526 0.5421 0.051 Uiso 1 calc . . GR
H32B H 0.3256 0.4350 0.6081 0.051 Uiso 1 calc . . GR
H32C H 0.2466 0.4053 0.6182 0.051 Uiso 1 calc . . GR
C31 C 0.2592(3) 0.4683(2) 0.1489(3) 0.0418(13) Uani 1 d . . .
H31A H 0.2188 0.4871 0.1708 0.063 Uiso 1 calc . . GR
H31B H 0.2387 0.4650 0.0839 0.063 Uiso 1 calc . . GR
H31C H 0.3082 0.4916 0.1657 0.063 Uiso 1 calc . . GR
C30 C -0.0275(3) 0.4287(2) 0.0122(3) 0.0343(11) Uani 1 d . . .
H30A H -0.0014 0.4597 0.0531 0.051 Uiso 1 calc . . GR
H30B H -0.0834 0.4392 -0.0180 0.051 Uiso 1 calc . . GR
H30C H 0.0004 0.4230 -0.0322 0.051 Uiso 1 calc . . GR
C29 C -0.0163(3) 0.44323(19) 0.4287(3) 0.0293(10) Uani 1 d . . .
H29A H 0.0090 0.4401 0.4932 0.044 Uiso 1 calc . . GR
H29B H -0.0688 0.4618 0.4166 0.044 Uiso 1 calc . . GR
H29C H 0.0176 0.4666 0.4030 0.044 Uiso 1 calc . . GR
C33 C 0.2584(3) 0.1922(2) 0.4658(4) 0.0416(13) Uani 1 d . . .
H33A H 0.2371 0.1824 0.4025 0.062 Uiso 1 calc . . GR
H33B H 0.2230 0.1766 0.4975 0.062 Uiso 1 calc . . GR
H33C H 0.3120 0.1754 0.4906 0.062 Uiso 1 calc . . GR
C36 C 0.5201(3) 0.4494(3) 0.2896(4) 0.0492(15) Uani 1 d . . .
H36A H 0.5387 0.4572 0.2382 0.074 Uiso 1 calc . . GR
H36B H 0.5448 0.4136 0.3188 0.074 Uiso 1 calc . . GR
H36C H 0.5353 0.4817 0.3318 0.074 Uiso 1 calc . . GR
C35 C 0.0248(3) 0.1949(2) 0.1158(3) 0.0364(11) Uani 1 d . . .
H35A H 0.0614 0.1808 0.0844 0.055 Uiso 1 calc . . GR
H35B H -0.0258 0.1736 0.0949 0.055 Uiso 1 calc . . GR
H35C H 0.0490 0.1888 0.1799 0.055 Uiso 1 calc . . GR
C34 C -0.2736(3) 0.4149(3) 0.2916(4) 0.0500(15) Uani 1 d . . .
H34A H -0.2830 0.4504 0.2556 0.075 Uiso 1 calc . . GR
H34B H -0.2919 0.4207 0.3437 0.075 Uiso 1 calc . . GR
H34C H -0.3033 0.3828 0.2557 0.075 Uiso 1 calc . . GR
C37 C -0.0323(3) 0.20440(19) 0.3452(3) 0.0268(10) Uani 1 d . . .
H37A H -0.0108 0.1857 0.4042 0.032 Uiso 1 calc . . R
H37B H -0.0006 0.1909 0.3070 0.032 Uiso 1 calc . . R
C38 C -0.1194(3) 0.1880(2) 0.3036(3) 0.0320(11) Uani 1 d . . .
H38A H -0.1280 0.1490 0.3251 0.038 Uiso 1 calc . . R
H38B H -0.1529 0.2156 0.3244 0.038 Uiso 1 calc . . R
C40 C -0.1556(3) 0.2438(2) 0.1691(3) 0.0345(11) Uani 1 d . . .
H40A H -0.1036 0.2644 0.1869 0.041 Uiso 1 calc . . R
H40B H -0.1938 0.2665 0.1906 0.041 Uiso 1 calc . . R
C41 C -0.1862(3) 0.2387(2) 0.0705(3) 0.0376(12) Uani 1 d . . .
H41A H -0.1848 0.2771 0.0432 0.045 Uiso 1 calc . . R
H41B H -0.1515 0.2120 0.0498 0.045 Uiso 1 calc . . R
C43 C -0.3031(3) 0.2107(3) -0.0498(4) 0.0499(15) Uani 1 d . . .
H43A H -0.3452 0.1806 -0.0603 0.060 Uiso 1 calc . . R
H43B H -0.2624 0.1969 -0.0767 0.060 Uiso 1 calc . . R
C44 C -0.3398(3) 0.2651(3) -0.0957(4) 0.0533(16) Uani 1 d . . .
H44A H -0.3800 0.2554 -0.1533 0.064 Uiso 1 calc . . R
H44B H -0.3674 0.2857 -0.0586 0.064 Uiso 1 calc . . R
C46 C -0.2976(3) 0.3616(3) -0.1108(3) 0.0408(13) Uani 1 d . . .
H46A H -0.3558 0.3671 -0.1392 0.049 Uiso 1 calc . . R
H46B H -0.2694 0.3828 -0.1466 0.049 Uiso 1 calc . . R
C47 C -0.2739(3) 0.3865(3) -0.0183(3) 0.0395(12) Uani 1 d . . .
H47A H -0.2940 0.4267 -0.0198 0.047 Uiso 1 calc . . R
H47B H -0.2965 0.3630 0.0205 0.047 Uiso 1 calc . . R
C48 C 0.3113(3) 0.2297(2) 0.2206(3) 0.0361(11) Uani 1 d . . .
H48A H 0.2935 0.2126 0.1602 0.043 Uiso 1 calc . . R
H48B H 0.2813 0.2107 0.2567 0.043 Uiso 1 calc . . R
C49 C 0.4002(3) 0.2197(3) 0.2630(3) 0.0429(13) Uani 1 d . . .
H49A H 0.4152 0.1834 0.2389 0.052 Uiso 1 calc . . R
H49B H 0.4297 0.2518 0.2456 0.052 Uiso 1 calc . . R
C51 C 0.4275(3) 0.2700(2) 0.4014(3) 0.0406(12) Uani 1 d . . .
H51A H 0.3731 0.2870 0.3853 0.049 Uiso 1 calc . . R
H51B H 0.4627 0.2972 0.3826 0.049 Uiso 1 calc . . R
C52 C 0.4588(3) 0.2607(2) 0.4998(3) 0.0368(11) Uani 1 d . . .
H52A H 0.4530 0.2968 0.5312 0.044 Uiso 1 calc . . R
H52B H 0.4278 0.2298 0.5176 0.044 Uiso 1 calc . . R
C54 C 0.5809(3) 0.2388(3) 0.6150(4) 0.0490(15) Uani 1 d . . .
H54A H 0.6265 0.2119 0.6230 0.059 Uiso 1 calc . . R
H54B H 0.5438 0.2210 0.6437 0.059 Uiso 1 calc . . R
C55 C 0.6117(3) 0.2945(3) 0.6618(4) 0.0457(14) Uani 1 d . . .
H55A H 0.6567 0.2864 0.7163 0.055 Uiso 1 calc . . R
H55B H 0.6319 0.3195 0.6224 0.055 Uiso 1 calc . . R
C57 C 0.5558(3) 0.3852(2) 0.6841(3) 0.0396(12) Uani 1 d . . .
H57A H 0.6127 0.3965 0.7100 0.048 Uiso 1 calc . . R
H57B H 0.5257 0.4022 0.7216 0.048 Uiso 1 calc . . R
C58 C 0.5241(3) 0.4092(2) 0.5918(3) 0.0354(11) Uani 1 d . . .
H58A H 0.5399 0.4503 0.5914 0.042 Uiso 1 calc . . R
H58B H 0.5464 0.3874 0.5510 0.042 Uiso 1 calc . . R
C100 C 0.4461(4) 0.4039(3) 0.9448(5) 0.0684(19) Uani 1 d . . .
H100 H 0.4486 0.3621 0.9293 0.082 Uiso 1 calc . . R
C101 C 0.2294(4) 0.5828(3) 0.4097(5) 0.0634(18) Uani 1 d . . .
H101 H 0.2336 0.6251 0.3981 0.076 Uiso 1 calc . . R
C102 C 0.9009(3) 0.5349(2) 0.2027(3) 0.0422(13) Uani 1 d . . .
H102 H 0.8993 0.4916 0.2029 0.051 Uiso 1 calc . . R


_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
Cl1 C100 1.709(7) . ?
Cl2 C100 1.756(8) . ?
Cl3 C100 1.727(8) . ?
Cl4 C101 1.761(7) . ?
Cl5 C101 1.764(7) . ?
Cl6 C101 1.700(7) . ?
Cl7 C102 1.740(5) . ?
Cl8 C102 1.741(6) . ?
Cl9 C102 1.760(6) . ?
O6 C6 1.374(5) . ?
O6 C33 1.427(6) . ?
O4 C4 1.369(5) . ?
O4 C37 1.433(5) . ?
O27 C27 1.390(5) . ?
O27 C36 1.427(6) . ?
O25 C25 1.378(5) . ?
O25 C58 1.433(5) . ?
O20 C20 1.377(5) . ?
O20 C35 1.421(6) . ?
O18 C18 1.381(5) . ?
O18 C48 1.429(6) . ?
O13 C13 1.378(5) . ?
O13 C34 1.417(6) . ?
O11 C11 1.379(5) . ?
O11 C47 1.424(5) . ?
O39 C38 1.436(5) . ?
O39 C40 1.425(6) . ?
O42 C41 1.428(5) . ?
O42 C43 1.427(6) . ?
O45 C44 1.438(6) . ?
O45 C46 1.411(7) . ?
O50 C49 1.417(6) . ?
O50 C51 1.423(6) . ?
O53 C52 1.421(6) . ?
O53 C54 1.403(6) . ?
O56 C55 1.431(6) . ?
O56 C57 1.414(7) . ?
C3 C2 1.381(6) . ?
C3 C4 1.408(6) . ?
C3 C7 1.520(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.402(6) . ?
C1 C6 1.399(6) . ?
C1 C28 1.528(6) . ?
C6 C5 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(6) . ?
C28 H28 1.0000 . ?
C28 C24 1.532(6) . ?
C28 C32 1.538(6) . ?
C24 C23 1.384(6) . ?
C24 C25 1.403(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.397(6) . ?
C22 C27 1.383(6) . ?
C22 C21 1.531(6) . ?
C27 C26 1.386(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.395(6) . ?
C21 H21 1.0000 . ?
C21 C17 1.525(6) . ?
C21 C31 1.513(7) . ?
C17 C16 1.389(6) . ?
C17 C18 1.397(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(6) . ?
C15 C20 1.394(6) . ?
C15 C14 1.526(6) . ?
C20 C19 1.390(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(6) . ?
C14 H14 1.0000 . ?
C14 C10 1.525(6) . ?
C14 C30 1.535(6) . ?
C10 C9 1.391(6) . ?
C10 C11 1.397(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(6) . ?
C8 C13 1.399(6) . ?
C8 C7 1.524(6) . ?
C13 C12 1.387(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(6) . ?
C7 H7 1.0000 . ?
C7 C29 1.527(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.514(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.485(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.493(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.503(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.515(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.494(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.500(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.496(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C100 H100 1.0000 . ?
C101 H101 1.0000 . ?
C102 H102 1.0000 . ?

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
C6 O6 C33 116.9(4) . . ?
C4 O4 C37 117.5(3) . . ?
C27 O27 C36 117.8(4) . . ?
C25 O25 C58 117.0(3) . . ?
C20 O20 C35 117.1(4) . . ?
C18 O18 C48 118.0(4) . . ?
C13 O13 C34 117.9(3) . . ?
C11 O11 C47 118.9(3) . . ?
C40 O39 C38 113.8(3) . . ?
C43 O42 C41 115.6(4) . . ?
C46 O45 C44 113.6(4) . . ?
C49 O50 C51 114.5(4) . . ?
C54 O53 C52 116.2(4) . . ?
C57 O56 C55 113.9(4) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C7 123.3(4) . . ?
C4 C3 C7 119.4(4) . . ?
C3 C2 H2 118.0 . . ?
C3 C2 C1 124.1(4) . . ?
C1 C2 H2 118.0 . . ?
C2 C1 C28 122.1(4) . . ?
C6 C1 C2 116.4(4) . . ?
C6 C1 C28 121.5(4) . . ?
O6 C6 C1 115.9(4) . . ?
O6 C6 C5 122.9(4) . . ?
C5 C6 C1 121.2(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
O4 C4 C3 115.5(4) . . ?
O4 C4 C5 124.0(4) . . ?
C5 C4 C3 120.6(4) . . ?
C1 C28 H28 106.5 . . ?
C1 C28 C24 113.2(3) . . ?
C1 C28 C32 111.7(4) . . ?
C24 C28 H28 106.5 . . ?
C24 C28 C32 112.1(4) . . ?
C32 C28 H28 106.5 . . ?
C23 C24 C28 123.7(4) . . ?
C23 C24 C25 116.8(4) . . ?
C25 C24 C28 119.4(4) . . ?
C24 C23 H23 118.1 . . ?
C24 C23 C22 123.8(4) . . ?
C22 C23 H23 118.1 . . ?
C23 C22 C21 122.9(4) . . ?
C27 C22 C23 117.0(4) . . ?
C27 C22 C21 120.0(4) . . ?
C22 C27 O27 116.3(4) . . ?
C22 C27 C26 122.0(4) . . ?
C26 C27 O27 121.7(4) . . ?
C27 C26 H26 120.5 . . ?
C27 C26 C25 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
O25 C25 C24 116.6(4) . . ?
O25 C25 C26 122.1(4) . . ?
C26 C25 C24 121.3(4) . . ?
C22 C21 H21 106.0 . . ?
C17 C21 C22 112.0(3) . . ?
C17 C21 H21 106.0 . . ?
C31 C21 C22 112.1(4) . . ?
C31 C21 H21 106.0 . . ?
C31 C21 C17 113.9(4) . . ?
C16 C17 C21 123.6(4) . . ?
C16 C17 C18 116.7(4) . . ?
C18 C17 C21 119.7(4) . . ?
C17 C16 H16 117.9 . . ?
C17 C16 C15 124.2(4) . . ?
C15 C16 H16 117.9 . . ?
C16 C15 C20 116.6(4) . . ?
C16 C15 C14 122.5(4) . . ?
C20 C15 C14 121.0(4) . . ?
O20 C20 C15 116.5(4) . . ?
O20 C20 C19 122.4(4) . . ?
C19 C20 C15 121.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
O18 C18 C17 116.1(4) . . ?
C19 C18 O18 122.7(4) . . ?
C19 C18 C17 121.2(4) . . ?
C15 C14 H14 107.1 . . ?
C15 C14 C30 112.1(4) . . ?
C10 C14 C15 113.2(3) . . ?
C10 C14 H14 107.1 . . ?
C10 C14 C30 109.9(4) . . ?
C30 C14 H14 107.1 . . ?
C9 C10 C14 123.1(4) . . ?
C9 C10 C11 116.9(4) . . ?
C11 C10 C14 120.0(4) . . ?
C10 C9 H9 118.3 . . ?
C10 C9 C8 123.4(4) . . ?
C8 C9 H9 118.3 . . ?
C9 C8 C13 117.3(4) . . ?
C9 C8 C7 121.9(4) . . ?
C13 C8 C7 120.8(4) . . ?
O13 C13 C8 115.8(4) . . ?
O13 C13 C12 122.9(4) . . ?
C12 C13 C8 121.4(4) . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.1(4) . . ?
C11 C12 H12 120.4 . . ?
O11 C11 C10 115.7(4) . . ?
O11 C11 C12 122.4(4) . . ?
C12 C11 C10 121.8(4) . . ?
C3 C7 C8 112.2(3) . . ?
C3 C7 H7 106.8 . . ?
C3 C7 C29 113.2(4) . . ?
C8 C7 H7 106.8 . . ?
C8 C7 C29 110.6(3) . . ?
C29 C7 H7 106.8 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C37 H37A 109.8 . . ?
O4 C37 H37B 109.8 . . ?
O4 C37 C38 109.2(4) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
O39 C38 C37 114.4(4) . . ?
O39 C38 H38A 108.7 . . ?
O39 C38 H38B 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O39 C40 H40A 109.8 . . ?
O39 C40 H40B 109.8 . . ?
O39 C40 C41 109.6(4) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
O42 C41 C40 109.9(4) . . ?
O42 C41 H41A 109.7 . . ?
O42 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O42 C43 H43A 108.8 . . ?
O42 C43 H43B 108.8 . . ?
O42 C43 C44 113.8(5) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
O45 C44 C43 110.5(5) . . ?
O45 C44 H44A 109.5 . . ?
O45 C44 H44B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O45 C46 H46A 109.2 . . ?
O45 C46 H46B 109.2 . . ?
O45 C46 C47 112.3(4) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
O11 C47 C46 107.1(4) . . ?
O11 C47 H47A 110.3 . . ?
O11 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O18 C48 H48A 109.8 . . ?
O18 C48 H48B 109.8 . . ?
O18 C48 C49 109.3(4) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
O50 C49 C48 114.2(4) . . ?
O50 C49 H49A 108.7 . . ?
O50 C49 H49B 108.7 . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
O50 C51 H51A 109.8 . . ?
O50 C51 H51B 109.8 . . ?
O50 C51 C52 109.3(4) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
O53 C52 C51 109.2(4) . . ?
O53 C52 H52A 109.8 . . ?
O53 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
O53 C54 H54A 108.7 . . ?
O53 C54 H54B 108.7 . . ?
O53 C54 C55 114.3(5) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
O56 C55 C54 110.4(4) . . ?
O56 C55 H55A 109.6 . . ?
O56 C55 H55B 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O56 C57 H57A 109.2 . . ?
O56 C57 H57B 109.2 . . ?
O56 C57 C58 111.9(4) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
O25 C58 C57 108.5(4) . . ?
O25 C58 H58A 110.0 . . ?
O25 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
Cl1 C100 Cl2 113.1(4) . . ?
Cl1 C100 Cl3 110.1(4) . . ?
Cl1 C100 H100 108.5 . . ?
Cl2 C100 H100 108.5 . . ?
Cl3 C100 Cl2 108.2(4) . . ?
Cl3 C100 H100 108.5 . . ?
Cl4 C101 Cl5 108.7(4) . . ?
Cl4 C101 H101 108.2 . . ?
Cl5 C101 H101 108.2 . . ?
Cl6 C101 Cl4 110.0(4) . . ?
Cl6 C101 Cl5 113.4(4) . . ?
Cl6 C101 H101 108.2 . . ?
Cl7 C102 Cl8 111.7(3) . . ?
Cl7 C102 Cl9 110.8(3) . . ?
Cl7 C102 H102 108.1 . . ?
Cl8 C102 Cl9 109.9(3) . . ?
Cl8 C102 H102 108.1 . . ?
Cl9 C102 H102 108.1 . . ?

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
O6 C6 C5 C4 179.0(4) . . . . ?
O4 C37 C38 O39 88.1(5) . . . . ?
O27 C27 C26 C25 -177.5(4) . . . . ?
O20 C20 C19 C18 -179.4(4) . . . . ?
O18 C48 C49 O50 88.3(5) . . . . ?
O13 C13 C12 C11 -178.4(4) . . . . ?
O39 C40 C41 O42 68.2(5) . . . . ?
O42 C43 C44 O45 79.7(6) . . . . ?
O45 C46 C47 O11 67.8(5) . . . . ?
O50 C51 C52 O53 68.2(5) . . . . ?
O53 C54 C55 O56 82.9(6) . . . . ?
O56 C57 C58 O25 72.1(5) . . . . ?
C3 C2 C1 C6 0.2(6) . . . . ?
C3 C2 C1 C28 -177.8(4) . . . . ?
C2 C3 C4 O4 -179.3(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C7 C8 113.8(4) . . . . ?
C2 C3 C7 C29 -12.3(6) . . . . ?
C2 C1 C6 O6 -179.1(4) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C1 C28 C24 -91.6(5) . . . . ?
C2 C1 C28 C32 35.9(5) . . . . ?
C1 C6 C5 C4 -0.4(6) . . . . ?
C1 C28 C24 C23 10.6(6) . . . . ?
C1 C28 C24 C25 -165.4(4) . . . . ?
C6 C1 C28 C24 90.4(5) . . . . ?
C6 C1 C28 C32 -142.0(4) . . . . ?
C6 C5 C4 O4 179.9(4) . . . . ?
C6 C5 C4 C3 -0.2(6) . . . . ?
C4 O4 C37 C38 179.6(3) . . . . ?
C4 C3 C2 C1 -0.8(6) . . . . ?
C4 C3 C7 C8 -68.6(5) . . . . ?
C4 C3 C7 C29 165.4(4) . . . . ?
C28 C1 C6 O6 -1.0(6) . . . . ?
C28 C1 C6 C5 178.5(4) . . . . ?
C28 C24 C23 C22 -175.6(4) . . . . ?
C28 C24 C25 O25 -0.5(6) . . . . ?
C28 C24 C25 C26 178.5(4) . . . . ?
C24 C23 C22 C27 -2.3(7) . . . . ?
C24 C23 C22 C21 175.5(4) . . . . ?
C23 C24 C25 O25 -176.7(4) . . . . ?
C23 C24 C25 C26 2.4(6) . . . . ?
C23 C22 C27 O27 -179.8(4) . . . . ?
C23 C22 C27 C26 1.5(7) . . . . ?
C23 C22 C21 C17 -21.0(6) . . . . ?
C23 C22 C21 C31 108.5(5) . . . . ?
C22 C27 C26 C25 1.1(7) . . . . ?
C22 C21 C17 C16 113.6(5) . . . . ?
C22 C21 C17 C18 -67.7(5) . . . . ?
C27 C22 C21 C17 156.7(4) . . . . ?
C27 C22 C21 C31 -73.8(6) . . . . ?
C27 C26 C25 O25 175.9(4) . . . . ?
C27 C26 C25 C24 -3.1(7) . . . . ?
C25 O25 C58 C57 -162.7(4) . . . . ?
C25 C24 C23 C22 0.4(6) . . . . ?
C21 C22 C27 O27 2.3(6) . . . . ?
C21 C22 C27 C26 -176.3(4) . . . . ?
C21 C17 C16 C15 179.4(4) . . . . ?
C21 C17 C18 O18 1.3(6) . . . . ?
C21 C17 C18 C19 -179.4(4) . . . . ?
C17 C16 C15 C20 -0.1(6) . . . . ?
C17 C16 C15 C14 179.9(4) . . . . ?
C16 C17 C18 O18 180.0(3) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C16 C15 C20 O20 179.4(3) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
C16 C15 C14 C10 -96.9(5) . . . . ?
C16 C15 C14 C30 28.1(5) . . . . ?
C15 C20 C19 C18 0.6(6) . . . . ?
C15 C14 C10 C9 13.3(6) . . . . ?
C15 C14 C10 C11 -166.5(4) . . . . ?
C20 C15 C14 C10 83.2(5) . . . . ?
C20 C15 C14 C30 -151.9(4) . . . . ?
C20 C19 C18 O18 179.3(4) . . . . ?
C20 C19 C18 C17 0.0(6) . . . . ?
C18 O18 C48 C49 -179.9(4) . . . . ?
C18 C17 C16 C15 0.7(6) . . . . ?
C14 C15 C20 O20 -0.6(6) . . . . ?
C14 C15 C20 C19 179.4(4) . . . . ?
C14 C10 C9 C8 -178.5(4) . . . . ?
C14 C10 C11 O11 3.3(6) . . . . ?
C14 C10 C11 C12 -179.1(4) . . . . ?
C10 C9 C8 C13 -2.3(6) . . . . ?
C10 C9 C8 C7 177.3(4) . . . . ?
C9 C10 C11 O11 -176.5(4) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C9 C8 C13 O13 -179.4(4) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
C9 C8 C7 C3 -23.4(5) . . . . ?
C9 C8 C7 C29 104.1(4) . . . . ?
C8 C13 C12 C11 1.2(7) . . . . ?
C13 C8 C7 C3 156.2(4) . . . . ?
C13 C8 C7 C29 -76.4(5) . . . . ?
C13 C12 C11 O11 175.1(4) . . . . ?
C13 C12 C11 C10 -2.3(7) . . . . ?
C11 O11 C47 C46 -159.8(4) . . . . ?
C11 C10 C9 C8 1.2(6) . . . . ?
C7 C3 C2 C1 176.9(4) . . . . ?
C7 C3 C4 O4 2.8(5) . . . . ?
C7 C3 C4 C5 -177.0(4) . . . . ?
C7 C8 C13 O13 1.1(6) . . . . ?
C7 C8 C13 C12 -178.5(4) . . . . ?
C32 C28 C24 C23 -116.8(5) . . . . ?
C32 C28 C24 C25 67.3(5) . . . . ?
C31 C21 C17 C16 -14.9(6) . . . . ?
C31 C21 C17 C18 163.7(4) . . . . ?
C30 C14 C10 C9 -112.9(5) . . . . ?
C30 C14 C10 C11 67.4(5) . . . . ?
C33 O6 C6 C1 175.7(4) . . . . ?
C33 O6 C6 C5 -3.8(6) . . . . ?
C36 O27 C27 C22 -168.0(5) . . . . ?
C36 O27 C27 C26 10.7(7) . . . . ?
C35 O20 C20 C15 -178.7(4) . . . . ?
C35 O20 C20 C19 1.3(6) . . . . ?
C34 O13 C13 C8 176.1(4) . . . . ?
C34 O13 C13 C12 -4.4(7) . . . . ?
C37 O4 C4 C3 -174.4(3) . . . . ?
C37 O4 C4 C5 5.5(6) . . . . ?
C38 O39 C40 C41 -177.8(4) . . . . ?
C40 O39 C38 C37 -73.4(5) . . . . ?
C41 O42 C43 C44 -84.0(6) . . . . ?
C43 O42 C41 C40 179.4(5) . . . . ?
C44 O45 C46 C47 84.1(5) . . . . ?
C46 O45 C44 C43 -150.0(5) . . . . ?
C47 O11 C11 C10 172.2(4) . . . . ?
C47 O11 C11 C12 -5.4(7) . . . . ?
C48 O18 C18 C17 -172.8(4) . . . . ?
C48 O18 C18 C19 7.8(6) . . . . ?
C49 O50 C51 C52 -176.6(4) . . . . ?
C51 O50 C49 C48 -75.0(6) . . . . ?
C52 O53 C54 C55 -83.5(6) . . . . ?
C54 O53 C52 C51 175.3(5) . . . . ?
C55 O56 C57 C58 80.5(5) . . . . ?
C57 O56 C55 C54 -148.0(4) . . . . ?
C58 O25 C25 C24 168.5(4) . . . . ?
C58 O25 C25 C26 -10.6(6) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol/chloroform'
####################################################################### 
# 
# 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_1-Cs2
_database_code_depnum_ccdc_archive 'CCDC 1042084'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            
'di-cesium C-methyl tetramethoxy resorcinarene bis-crown-5 bis(hexafluorophosphate) acetone solvate'
_chemical_name_systematic        
'di-cesium C-methyl tetramethoxy resorcinarene bis-crown-5 bis(hexafluorophosphate) acetone solvate'
_chemical_formula_moiety         'C52 H68 Cs2 F6 O14 P, F6 P, 0.5(C3 H6 O)'
_chemical_formula_sum            'C53.50 H71 Cs2 F12 O14.50 P2'
_chemical_formula_weight         1501.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H68O14Cs2P2F6
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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2706(3)
_cell_length_b                   15.2318(3)
_cell_length_c                   16.1051(4)
_cell_angle_alpha                80.0591(19)
_cell_angle_beta                 89.3602(19)
_cell_angle_gamma                88.9220(18)
_cell_volume                     3205.86(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.0980
_cell_measurement_theta_min      4.3420
_exptl_absorpt_coefficient_mu    10.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21759
_diffrn_reflns_theta_full        75.99
_diffrn_reflns_theta_max         75.99
_diffrn_reflns_theta_min         4.36
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000  -60.0000 164

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00   -6.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  125.0000   30.0000 176

#__ type_ start__ end____ width___ exp.time_
  3 omega   44.00   81.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6513 -125.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega -124.00  -25.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -50.5000  -45.0000  150.0000 198

#__ type_ start__ end____ width___ exp.time_
  5 omega -126.00  -87.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -50.5000 -111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00  116.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 160

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   99.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 118

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00  109.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 122

#__ type_ start__ end____ width___ exp.time_
  9 omega   99.00  178.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -30.0000 158

#__ type_ start__ end____ width___ exp.time_
 10 omega   82.00  109.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   91.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00  116.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 158

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00   90.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega  113.00  161.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
 15 omega   29.00   59.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
 16 omega   62.00  178.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   90.0000 232

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  120.00   0.5000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 164
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0401926000
_diffrn_orient_matrix_UB_12      0.0688660000
_diffrn_orient_matrix_UB_13      -0.0737824000
_diffrn_orient_matrix_UB_21      0.0729126000
_diffrn_orient_matrix_UB_22      0.0345859000
_diffrn_orient_matrix_UB_23      0.0602902000
_diffrn_orient_matrix_UB_31      0.0809347000
_diffrn_orient_matrix_UB_32      -0.0678832000
_diffrn_orient_matrix_UB_33      -0.0187938000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11350
_reflns_number_total             12904
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12904
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0638P)²+2.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1138
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-C82
 2.5 with sigma of 0.04
 C82-O80
 2.3 with sigma of 0.04
 C83-O80
 2.3 with sigma of 0.04
3. Rigid bond restraints
 C57A, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C57A \\sim C57: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C83) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.2
Uanis(O80) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.2
5. Others
 Sof(O56A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C57A)=
 Sof(H57C)=Sof(H57D)=Sof(H58C)=Sof(H58D)=1-FVAR(1)
 Sof(O56)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H58A)=Sof(H58B)=FVAR(1)
 Fixed Sof: O80(0.5) C81(0.5) C82(0.5) H82A(0.5) H82B(0.5) H82C(0.5) C83(0.5)
 H83A(0.5) H83B(0.5) H83C(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C54(H54C,H54D),
  C55(H55A,H55B), C55A(H55C,H55D), C57(H57A,H57B), C57A(H57C,H57D), C58(H58A,
 H58B), C58(H58C,H58D)
6.c Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26)
6.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cs2 Cs 0.300489(18) 0.242790(15) 0.741079(15) 0.03671(7) Uani 1 d A . . .
Cs1 Cs 0.064902(16) 0.358254(14) 0.356641(13) 0.03013(7) Uani 1 d . . . .
P1 P 0.07786(8) 0.37356(7) 0.60528(7) 0.0377(2) Uani 1 d . . . .
P2 P 0.69935(9) 0.28974(8) 0.04322(6) 0.0412(2) Uani 1 d . . . .
F1 F 0.0015(2) 0.43435(19) 0.64751(19) 0.0550(7) Uani 1 d . . . U
F2 F 0.1564(3) 0.3125(2) 0.5623(2) 0.0685(9) Uani 1 d A . . U
F3 F 0.0996(2) 0.4535(2) 0.5296(2) 0.0684(9) Uani 1 d A . . U
F4 F -0.0110(3) 0.3429(2) 0.5520(2) 0.0672(8) Uani 1 d A . . U
F5 F 0.0587(3) 0.2911(2) 0.6771(2) 0.0678(9) Uani 1 d A . . U
F6 F 0.1690(2) 0.4041(2) 0.6563(2) 0.0673(9) Uani 1 d A . . U
F7 F 0.6677(3) 0.3713(2) 0.0884(2) 0.0722(9) Uani 1 d . . . .
F8 F 0.7321(3) 0.2085(2) -0.00342(19) 0.0627(8) Uani 1 d . . . .
F9 F 0.6927(2) 0.35413(18) -0.04602(15) 0.0501(6) Uani 1 d . . . .
F10 F 0.5841(2) 0.2650(2) 0.03594(19) 0.0599(7) Uani 1 d . . . .
F11 F 0.7057(3) 0.2253(2) 0.13165(17) 0.0672(9) Uani 1 d . . . .
F12 F 0.8156(2) 0.3145(2) 0.0494(2) 0.0693(9) Uani 1 d . . . .
O4 O 0.03070(19) 0.14552(17) 0.43585(17) 0.0325(5) Uani 1 d A . . .
O6 O 0.1970(2) 0.06365(18) 0.70474(17) 0.0380(6) Uani 1 d A . . .
O11 O 0.2791(2) 0.3876(2) 0.12948(18) 0.0412(6) Uani 1 d A . . .
O13 O 0.0539(2) 0.14006(19) 0.21458(18) 0.0404(6) Uani 1 d . . . .
O18 O 0.4191(2) 0.39149(16) 0.61364(16) 0.0317(5) Uani 1 d A . . .
O20 O 0.27747(19) 0.46284(16) 0.33302(16) 0.0309(5) Uani 1 d A . . .
O25 O 0.4447(3) -0.02932(19) 0.7912(2) 0.0520(8) Uani 1 d A . . .
O27 O 0.6254(2) 0.24873(19) 0.73122(18) 0.0409(6) Uani 1 d . . . .
O39 O -0.13871(19) 0.25523(16) 0.36897(17) 0.0315(5) Uani 1 d A . . .
O42 O -0.1121(2) 0.38855(19) 0.22566(17) 0.0363(6) Uani 1 d A . . .
O45 O 0.0708(2) 0.4771(2) 0.17037(19) 0.0460(7) Uani 1 d A . . .
O50 O 0.3898(2) 0.41685(18) 0.78314(17) 0.0359(6) Uani 1 d A . . .
O53 O 0.3769(3) 0.2676(2) 0.91564(19) 0.0516(8) Uani 1 d A . . .
O56 O 0.3240(5) 0.0905(4) 0.8974(4) 0.061(2) Uani 0.657(11) d A 1 . .
O56A O 0.3947(8) 0.0767(6) 0.9374(6) 0.040(3) Uani 0.343(11) d A 2 . .
O80 O 0.0892(10) 0.2315(12) 0.8967(8) 0.148(7) Uani 0.50 d A 1 D U
C1 C 0.2753(3) 0.0344(2) 0.5796(2) 0.0288(7) Uani 1 d A . . .
C2 C 0.2709(3) 0.0367(2) 0.4934(2) 0.0296(7) Uani 1 d . . . .
H2 H 0.3266 0.0131 0.4663 0.036 Uiso 1 calc . . R .
C3 C 0.1891(3) 0.0717(2) 0.4444(2) 0.0279(7) Uani 1 d A . . .
C4 C 0.1091(3) 0.1077(2) 0.4859(2) 0.0287(7) Uani 1 d . . . .
C5 C 0.1091(3) 0.1053(2) 0.5721(2) 0.0320(7) Uani 1 d A . . .
H5 H 0.0533 0.1286 0.5994 0.038 Uiso 1 calc . . R .
C6 C 0.1919(3) 0.0684(2) 0.6183(2) 0.0311(7) Uani 1 d . . . .
C7 C 0.1783(3) 0.0689(2) 0.3511(2) 0.0314(7) Uani 1 d . . . .
H7 H 0.1071 0.0528 0.3419 0.038 Uiso 1 calc A . R .
C8 C 0.1965(3) 0.1593(2) 0.2965(2) 0.0276(7) Uani 1 d A . . .
C9 C 0.2773(3) 0.2107(2) 0.3107(2) 0.0277(7) Uani 1 d . . . .
H9 H 0.3172 0.1911 0.3591 0.033 Uiso 1 calc A . R .
C10 C 0.3036(3) 0.2895(2) 0.2580(2) 0.0268(7) Uani 1 d A . . .
C11 C 0.2439(3) 0.3165(2) 0.1865(2) 0.0312(7) Uani 1 d . . . .
C12 C 0.1586(3) 0.2694(3) 0.1716(2) 0.0346(8) Uani 1 d A . . .
H12 H 0.1167 0.2908 0.1247 0.041 Uiso 1 calc . . R .
C13 C 0.1354(3) 0.1907(3) 0.2259(2) 0.0320(7) Uani 1 d A . . .
C14 C 0.3985(3) 0.3385(2) 0.2726(2) 0.0272(7) Uani 1 d . . . .
H14 H 0.3937 0.3988 0.2364 0.033 Uiso 1 calc A . R .
C15 C 0.4064(3) 0.3528(2) 0.3632(2) 0.0253(6) Uani 1 d A . . .
C16 C 0.4756(3) 0.3082(2) 0.4206(2) 0.0259(7) Uani 1 d . . . .
H16 H 0.5200 0.2656 0.4024 0.031 Uiso 1 calc A . R .
C17 C 0.4831(3) 0.3228(2) 0.5039(2) 0.0264(7) Uani 1 d A . . .
C18 C 0.4142(3) 0.3836(2) 0.5299(2) 0.0272(7) Uani 1 d . . . .
C19 C 0.3469(3) 0.4328(2) 0.4745(2) 0.0300(7) Uani 1 d A . . .
H19 H 0.3035 0.4763 0.4926 0.036 Uiso 1 calc . . R .
C20 C 0.3438(3) 0.4175(2) 0.3916(2) 0.0263(7) Uani 1 d . . . .
C21 C 0.5629(3) 0.2821(2) 0.5666(2) 0.0281(7) Uani 1 d . . . .
H21 H 0.5778 0.3286 0.6014 0.034 Uiso 1 calc A . R .
C22 C 0.5259(3) 0.2015(2) 0.6283(2) 0.0281(7) Uani 1 d A . . .
C23 C 0.4601(3) 0.1399(2) 0.6059(2) 0.0265(7) Uani 1 d A . . .
H23 H 0.4346 0.1500 0.5502 0.032 Uiso 1 calc . . R .
C24 C 0.4295(3) 0.0637(2) 0.6612(2) 0.0304(7) Uani 1 d A . . .
C25 C 0.4690(3) 0.0498(2) 0.7424(3) 0.0369(8) Uani 1 d . . . .
C26 C 0.5324(3) 0.1111(3) 0.7687(3) 0.0375(8) Uani 1 d A . . .
H26 H 0.5557 0.1021 0.8252 0.045 Uiso 1 calc . . R .
C27 C 0.5614(3) 0.1859(2) 0.7113(2) 0.0315(7) Uani 1 d A . . .
C28 C 0.3628(3) -0.0058(2) 0.6351(3) 0.0331(8) Uani 1 d . . . .
H28 H 0.3323 -0.0392 0.6880 0.040 Uiso 1 calc A . R .
C29 C 0.2469(4) -0.0021(3) 0.3204(3) 0.0425(9) Uani 1 d A . . .
H29A H 0.2340 -0.0027 0.2608 0.064 Uiso 1 calc . . GR .
H29B H 0.2327 -0.0608 0.3536 0.064 Uiso 1 calc . . GR .
H29C H 0.3177 0.0123 0.3275 0.064 Uiso 1 calc . . GR .
C30 C 0.4900(3) 0.2897(2) 0.2407(2) 0.0319(7) Uani 1 d A . . .
H30A H 0.5520 0.3200 0.2511 0.048 Uiso 1 calc . . GR .
H30B H 0.4835 0.2901 0.1801 0.048 Uiso 1 calc . . GR .
H30C H 0.4929 0.2279 0.2706 0.048 Uiso 1 calc . . GR .
C31 C 0.6628(3) 0.2606(3) 0.5264(3) 0.0369(8) Uani 1 d A . . .
H31A H 0.7136 0.2444 0.5704 0.055 Uiso 1 calc . . GR .
H31B H 0.6850 0.3129 0.4866 0.055 Uiso 1 calc . . GR .
H31C H 0.6541 0.2105 0.4964 0.055 Uiso 1 calc . . GR .
C32 C 0.4276(3) -0.0731(2) 0.5970(3) 0.0417(10) Uani 1 d A . . .
H32A H 0.4554 -0.0442 0.5427 0.063 Uiso 1 calc . . GR .
H32B H 0.3862 -0.1233 0.5886 0.063 Uiso 1 calc . . GR .
H32C H 0.4829 -0.0948 0.6354 0.063 Uiso 1 calc . . GR .
C33 C 0.1017(4) 0.0664(3) 0.7485(3) 0.0498(11) Uani 1 d . . . .
H33A H 0.1137 0.0626 0.8089 0.075 Uiso 1 calc A . R .
H33B H 0.0608 0.0160 0.7394 0.075 Uiso 1 calc . . R .
H33C H 0.0659 0.1224 0.7268 0.075 Uiso 1 calc . . R .
C34 C -0.0186(4) 0.1792(4) 0.1540(3) 0.0561(12) Uani 1 d A . . .
H34A H 0.0117 0.1866 0.0974 0.084 Uiso 1 calc . . GR .
H34B H -0.0402 0.2375 0.1662 0.084 Uiso 1 calc . . GR .
H34C H -0.0769 0.1403 0.1565 0.084 Uiso 1 calc . . GR .
C35 C 0.2373(3) 0.5465(2) 0.3496(3) 0.0364(8) Uani 1 d A . . .
H35A H 0.1852 0.5686 0.3082 0.055 Uiso 1 calc . . R .
H35B H 0.2916 0.5899 0.3456 0.055 Uiso 1 calc . . R .
H35C H 0.2078 0.5381 0.4065 0.055 Uiso 1 calc . . R .
C36 C 0.6559(4) 0.2397(3) 0.8171(3) 0.0530(12) Uani 1 d A . . .
H36A H 0.6979 0.2901 0.8239 0.079 Uiso 1 calc . . GR .
H36B H 0.6947 0.1840 0.8327 0.079 Uiso 1 calc . . GR .
H36C H 0.5962 0.2386 0.8535 0.079 Uiso 1 calc . . GR .
C37 C -0.0674(3) 0.1442(2) 0.4743(3) 0.0332(8) Uani 1 d . . . .
H37A H -0.0726 0.1897 0.5112 0.040 Uiso 1 calc A . R .
H37B H -0.0796 0.0850 0.5090 0.040 Uiso 1 calc . . R .
C38 C -0.1431(3) 0.1635(2) 0.4056(3) 0.0363(8) Uani 1 d A . . .
H38A H -0.1284 0.1261 0.3622 0.044 Uiso 1 calc . . R .
H38B H -0.2114 0.1493 0.4287 0.044 Uiso 1 calc . . R .
C40 C -0.2130(3) 0.2784(3) 0.3067(3) 0.0399(9) Uani 1 d . . . .
H40A H -0.2807 0.2661 0.3320 0.048 Uiso 1 calc A . R .
H40B H -0.2031 0.2422 0.2617 0.048 Uiso 1 calc . . R .
C41 C -0.2056(3) 0.3748(3) 0.2703(3) 0.0402(9) Uani 1 d A . . .
H41A H -0.2624 0.3933 0.2315 0.048 Uiso 1 calc . . R .
H41B H -0.2088 0.4109 0.3158 0.048 Uiso 1 calc . . R .
C43 C -0.1103(3) 0.4735(3) 0.1727(3) 0.0433(9) Uani 1 d . . . .
H43A H -0.1100 0.5213 0.2072 0.052 Uiso 1 calc A . R .
H43B H -0.1706 0.4820 0.1364 0.052 Uiso 1 calc . . R .
C44 C -0.0160(4) 0.4769(4) 0.1193(3) 0.0514(11) Uani 1 d A . . .
H44A H -0.0128 0.4246 0.0904 0.062 Uiso 1 calc . . R .
H44B H -0.0176 0.5314 0.0757 0.062 Uiso 1 calc . . R .
C46 C 0.1569(4) 0.5112(3) 0.1223(3) 0.0479(11) Uani 1 d . . . .
H46A H 0.2050 0.5323 0.1607 0.057 Uiso 1 calc A . R .
H46B H 0.1352 0.5635 0.0806 0.057 Uiso 1 calc . . R .
C47 C 0.2113(3) 0.4466(3) 0.0763(2) 0.0399(9) Uani 1 d A . . .
H47A H 0.1612 0.4106 0.0525 0.048 Uiso 1 calc . . R .
H47B H 0.2500 0.4804 0.0287 0.048 Uiso 1 calc . . R .
C48 C 0.3967(3) 0.4767(2) 0.6360(2) 0.0343(8) Uani 1 d . . . .
H48A H 0.3229 0.4868 0.6382 0.041 Uiso 1 calc A . R .
H48B H 0.4261 0.5247 0.5939 0.041 Uiso 1 calc . . R .
C49 C 0.4415(3) 0.4766(3) 0.7207(2) 0.0369(8) Uani 1 d A . . .
H49A H 0.5136 0.4587 0.7198 0.044 Uiso 1 calc . . R .
H49B H 0.4372 0.5375 0.7344 0.044 Uiso 1 calc . . R .
C51 C 0.4339(4) 0.4147(3) 0.8636(3) 0.0460(10) Uani 1 d . . . .
H51A H 0.4365 0.4759 0.8764 0.055 Uiso 1 calc A . R .
H51B H 0.5036 0.3905 0.8635 0.055 Uiso 1 calc . . R .
C52 C 0.3724(4) 0.3576(3) 0.9289(3) 0.0486(11) Uani 1 d A . . .
H52A H 0.3983 0.3611 0.9856 0.058 Uiso 1 calc . . R .
H52B H 0.3016 0.3794 0.9260 0.058 Uiso 1 calc . . R .
C54 C 0.3391(5) 0.2083(4) 0.9851(4) 0.0656(15) Uani 1 d . . . .
H54A H 0.2650 0.2153 0.9894 0.079 Uiso 0.657(11) calc A 1 R .
H54B H 0.3697 0.2194 1.0380 0.079 Uiso 0.657(11) calc A 1 R .
H54C H 0.2774 0.2365 1.0045 0.079 Uiso 0.343(11) calc A 2 R .
H54D H 0.3891 0.2049 1.0307 0.079 Uiso 0.343(11) calc A 2 R .
C55 C 0.3675(11) 0.1146(8) 0.9690(7) 0.068(3) Uani 0.657(11) d A 1 . .
H55A H 0.4417 0.1104 0.9634 0.082 Uiso 0.657(11) calc A 1 R .
H55B H 0.3474 0.0708 1.0190 0.082 Uiso 0.657(11) calc A 1 R .
C55A C 0.3135(12) 0.1154(11) 0.9787(10) 0.040(4) Uani 0.343(11) d A 2 . .
H55C H 0.3026 0.0804 1.0358 0.048 Uiso 0.343(11) calc A 2 R .
H55D H 0.2507 0.1149 0.9463 0.048 Uiso 0.343(11) calc A 2 R .
C57 C 0.3348(9) -0.0045(6) 0.8991(7) 0.065(3) Uani 0.657(11) d A 1 . U
H57A H 0.2875 -0.0212 0.8576 0.078 Uiso 0.657(11) calc A 1 R .
H57B H 0.3130 -0.0353 0.9555 0.078 Uiso 0.657(11) calc A 1 R .
C57A C 0.3791(11) -0.0149(8) 0.9371(8) 0.040(3) Uani 0.343(11) d A 2 . U
H57C H 0.3910 -0.0497 0.9941 0.048 Uiso 0.343(11) calc A 2 R .
H57D H 0.3087 -0.0241 0.9212 0.048 Uiso 0.343(11) calc A 2 R .
C58 C 0.4450(5) -0.0429(4) 0.8799(3) 0.0584(13) Uani 1 d . . . .
H58A H 0.4990 -0.0090 0.9013 0.070 Uiso 0.657(11) calc A 1 R .
H58B H 0.4527 -0.1069 0.9044 0.070 Uiso 0.657(11) calc A 1 R .
H58C H 0.4487 -0.1085 0.8970 0.070 Uiso 0.343(11) calc A 2 R .
H58D H 0.5113 -0.0210 0.8941 0.070 Uiso 0.343(11) calc A 2 R .
C81 C 0.0091(9) 0.2114(9) 0.8893(6) 0.062(3) Uani 0.50 d . . . .
C82 C -0.0622(8) 0.2752(8) 0.8474(7) 0.062(3) Uani 0.50 d A . D .
H82A H -0.1161 0.2852 0.8869 0.093 Uiso 0.50 calc . . GR .
H82B H -0.0910 0.2526 0.7996 0.093 Uiso 0.50 calc . . GR .
H82C H -0.0283 0.3315 0.8269 0.093 Uiso 0.50 calc . . GR .
C83 C -0.0360(11) 0.1293(8) 0.9213(8) 0.087(5) Uani 0.50 d A . D U
H83A H 0.0156 0.0870 0.9478 0.130 Uiso 0.50 calc . . GR .
H83B H -0.0673 0.1057 0.8752 0.130 Uiso 0.50 calc . . GR .
H83C H -0.0875 0.1382 0.9633 0.130 Uiso 0.50 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
Cs2 F2 3.473(4) . ?
Cs2 F5 3.410(4) . ?
Cs2 F6 3.111(3) . ?
Cs2 O6 3.223(3) . ?
Cs2 O18 3.206(3) . ?
Cs2 O50 3.106(3) . ?
Cs2 O53 3.085(3) . ?
Cs2 O56 3.130(5) . ?
Cs1 F1 3.253(3) 2_566 ?
Cs1 F2 3.492(4) . ?
Cs1 F3 3.394(4) . ?
Cs1 F4 3.265(3) . ?
Cs1 O4 3.309(3) . ?
Cs1 O20 3.252(3) . ?
Cs1 O39 3.137(3) . ?
Cs1 O42 3.149(3) . ?
Cs1 O45 3.226(3) . ?
P1 F1 1.586(3) . ?
P1 F2 1.612(3) . ?
P1 F3 1.595(3) . ?
P1 F4 1.589(3) . ?
P1 F5 1.577(3) . ?
P1 F6 1.591(3) . ?
P2 F7 1.593(3) . ?
P2 F8 1.605(3) . ?
P2 F9 1.596(3) . ?
P2 F10 1.593(3) . ?
P2 F11 1.586(3) . ?
P2 F12 1.603(3) . ?
F1 Cs1 3.253(3) 2_566 ?
O4 C4 1.378(4) . ?
O4 C37 1.435(4) . ?
O6 C6 1.384(5) . ?
O6 C33 1.444(5) . ?
O11 C11 1.379(4) . ?
O11 C47 1.439(5) . ?
O13 C13 1.372(5) . ?
O13 C34 1.425(5) . ?
O18 C18 1.378(4) . ?
O18 C48 1.431(4) . ?
O20 C20 1.383(4) . ?
O20 C35 1.438(4) . ?
O25 C25 1.362(5) . ?
O25 C58 1.407(6) . ?
O27 C27 1.371(5) . ?
O27 C36 1.429(5) . ?
O39 C38 1.422(4) . ?
O39 C40 1.410(5) . ?
O42 C41 1.428(5) . ?
O42 C43 1.422(5) . ?
O45 C44 1.423(6) . ?
O45 C46 1.428(5) . ?
O50 C49 1.415(5) . ?
O50 C51 1.423(5) . ?
O53 C52 1.424(6) . ?
O53 C54 1.405(6) . ?
O56 C55 1.402(14) . ?
O56 C57 1.447(11) . ?
O56A C55A 1.431(18) . ?
O56A C57A 1.414(16) . ?
O80 C81 1.125(17) . ?
C1 C2 1.385(5) . ?
C1 C6 1.399(5) . ?
C1 C28 1.526(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
C3 C4 1.402(5) . ?
C3 C7 1.519(5) . ?
C4 C5 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.521(5) . ?
C7 C29 1.542(5) . ?
C8 C9 1.384(5) . ?
C8 C13 1.413(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 C11 1.403(5) . ?
C10 C14 1.515(5) . ?
C11 C12 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.518(5) . ?
C14 C30 1.542(5) . ?
C15 C16 1.392(5) . ?
C15 C20 1.409(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(5) . ?
C17 C18 1.400(5) . ?
C17 C21 1.519(5) . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.525(5) . ?
C21 C31 1.524(5) . ?
C22 C23 1.388(5) . ?
C22 C27 1.403(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(5) . ?
C24 C25 1.396(5) . ?
C24 C28 1.510(5) . ?
C25 C26 1.389(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C28 H28 1.0000 . ?
C28 C32 1.529(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.490(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.489(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.507(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.500(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.494(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.490(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C55 1.533(14) . ?
C54 C55A 1.482(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.611(11) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58 1.379(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C81 C82 1.431(15) . ?
C81 C83 1.409(19) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Cs2 C22 95.32(8) . . ?
F2 Cs2 C23 85.33(7) . . ?
F2 Cs2 C24 95.69(8) . . ?
F2 Cs2 C27 117.74(8) . . ?
F5 Cs2 F2 37.75(7) . . ?
F5 Cs2 C22 132.14(8) . . ?
F5 Cs2 C23 117.15(8) . . ?
F5 Cs2 C24 117.28(9) . . ?
F5 Cs2 C27 154.56(8) . . ?
F6 Cs2 F2 39.26(8) . . ?
F6 Cs2 F5 40.22(8) . . ?
F6 Cs2 O6 107.74(8) . . ?
F6 Cs2 O18 64.91(8) . . ?
F6 Cs2 O56 145.57(14) . . ?
F6 Cs2 C22 115.27(9) . . ?
F6 Cs2 C23 116.72(9) . . ?
F6 Cs2 C24 133.10(9) . . ?
F6 Cs2 C27 131.15(9) . . ?
O6 Cs2 F2 75.57(7) . . ?
O6 Cs2 F5 70.88(8) . . ?
O6 Cs2 C22 92.68(8) . . ?
O6 Cs2 C23 70.76(7) . . ?
O6 Cs2 C24 54.71(8) . . ?
O6 Cs2 C27 99.78(8) . . ?
O18 Cs2 F2 70.34(7) . . ?
O18 Cs2 F5 100.51(7) . . ?
O18 Cs2 O6 129.14(7) . . ?
O18 Cs2 C22 55.35(7) . . ?
O18 Cs2 C23 69.91(7) . . ?
O18 Cs2 C24 92.23(7) . . ?
O18 Cs2 C27 66.38(8) . . ?
O50 Cs2 F2 104.59(7) . . ?
O50 Cs2 F5 107.14(8) . . ?
O50 Cs2 F6 71.17(8) . . ?
O50 Cs2 O6 176.66(7) . . ?
O50 Cs2 O18 53.52(7) . . ?
O50 Cs2 O56 109.18(13) . . ?
O50 Cs2 C22 90.63(8) . . ?
O50 Cs2 C23 112.58(8) . . ?
O50 Cs2 C24 128.40(8) . . ?
O50 Cs2 C27 83.13(8) . . ?
O53 Cs2 F2 151.19(8) . . ?
O53 Cs2 F5 122.84(9) . . ?
O53 Cs2 F6 112.10(9) . . ?
O53 Cs2 O6 123.89(8) . . ?
O53 Cs2 O18 103.28(8) . . ?
O53 Cs2 O50 54.67(8) . . ?
O53 Cs2 O56 54.89(14) . . ?
O53 Cs2 C22 103.87(9) . . ?
O53 Cs2 C23 119.72(9) . . ?
O53 Cs2 C24 112.84(9) . . ?
O53 Cs2 C27 82.25(9) . . ?
O56 Cs2 F2 142.91(14) . . ?
O56 Cs2 F5 115.06(14) . . ?
O56 Cs2 O6 69.82(13) . . ?
O56 Cs2 O18 144.26(14) . . ?
O56 Cs2 C22 99.14(13) . . ?
O56 Cs2 C23 95.37(13) . . ?
O56 Cs2 C24 75.08(13) . . ?
O56 Cs2 C27 81.63(14) . . ?
C22 Cs2 C24 39.91(8) . . ?
C22 Cs2 C27 22.52(8) . . ?
C23 Cs2 C22 22.41(8) . . ?
C23 Cs2 C24 22.51(8) . . ?
C23 Cs2 C27 38.90(8) . . ?
C27 Cs2 C24 45.77(9) . . ?
F1 Cs1 F2 98.23(7) 2_566 . ?
F1 Cs1 F3 60.31(7) 2_566 . ?
F1 Cs1 F4 81.50(8) 2_566 . ?
F1 Cs1 O4 148.46(7) 2_566 . ?
F1 Cs1 C12 123.84(8) 2_566 . ?
F1 Cs1 C13 144.49(8) 2_566 . ?
F1 Cs1 C35 54.05(8) 2_566 . ?
F2 Cs1 C12 127.87(8) . . ?
F2 Cs1 C13 114.52(8) . . ?
F2 Cs1 C35 80.25(8) . . ?
F3 Cs1 F2 37.92(7) . . ?
F3 Cs1 C12 152.28(8) . . ?
F3 Cs1 C13 150.46(8) . . ?
F3 Cs1 C35 59.21(8) . . ?
F4 Cs1 F2 38.95(8) . . ?
F4 Cs1 F3 39.17(8) . . ?
F4 Cs1 O4 71.36(8) . . ?
F4 Cs1 C12 154.53(9) . . ?
F4 Cs1 C13 132.86(9) . . ?
F4 Cs1 C35 98.37(9) . . ?
O4 Cs1 F2 70.50(7) . . ?
O4 Cs1 F3 103.62(7) . . ?
O4 Cs1 C12 83.59(8) . . ?
O4 Cs1 C13 61.75(8) . . ?
O4 Cs1 C35 144.31(8) . . ?
O20 Cs1 F1 76.39(7) . 2_566 ?
O20 Cs1 F2 79.28(7) . . ?
O20 Cs1 F3 72.07(7) . . ?
O20 Cs1 F4 109.08(7) . . ?
O20 Cs1 O4 127.21(6) . . ?
O20 Cs1 C12 82.21(8) . . ?
O20 Cs1 C13 95.82(7) . . ?
O20 Cs1 C35 22.83(7) . . ?
O39 Cs1 F1 104.75(7) . 2_566 ?
O39 Cs1 F2 103.46(7) . . ?
O39 Cs1 F3 111.16(7) . . ?
O39 Cs1 F4 74.14(7) . . ?
O39 Cs1 O4 53.00(6) . . ?
O39 Cs1 O20 176.75(7) . . ?
O39 Cs1 O42 53.36(7) . . ?
O39 Cs1 O45 105.91(8) . . ?
O39 Cs1 C12 94.67(8) . . ?
O39 Cs1 C13 81.49(8) . . ?
O39 Cs1 C35 158.72(7) . . ?
O42 Cs1 F1 76.53(8) . 2_566 ?
O42 Cs1 F2 152.11(7) . . ?
O42 Cs1 F3 129.08(7) . . ?
O42 Cs1 F4 113.52(8) . . ?
O42 Cs1 O4 99.51(7) . . ?
O42 Cs1 O20 124.51(7) . . ?
O42 Cs1 O45 53.23(8) . . ?
O42 Cs1 C12 74.37(8) . . ?
O42 Cs1 C13 80.15(8) . . ?
O42 Cs1 C35 115.64(8) . . ?
O45 Cs1 F1 66.42(8) . 2_566 ?
O45 Cs1 F2 149.48(8) . . ?
O45 Cs1 F3 120.57(8) . . ?
O45 Cs1 F4 147.04(9) . . ?
O45 Cs1 O4 135.82(8) . . ?
O45 Cs1 O20 71.64(8) . . ?
O45 Cs1 C12 57.60(9) . . ?
O45 Cs1 C13 78.20(8) . . ?
O45 Cs1 C35 69.37(9) . . ?
C12 Cs1 C13 21.83(8) . . ?
C12 Cs1 C35 99.42(9) . . ?
C13 Cs1 C35 116.45(8) . . ?
Cs2 P1 Cs1 118.25(2) . . ?
F1 P1 Cs2 119.88(12) . . ?
F1 P1 Cs1 121.77(12) . . ?
F1 P1 F2 179.40(19) . . ?
F1 P1 F3 91.10(17) . . ?
F1 P1 F4 90.52(18) . . ?
F1 P1 F6 90.87(17) . . ?
F2 P1 Cs2 59.96(14) . . ?
F2 P1 Cs1 58.36(14) . . ?
F3 P1 Cs2 121.64(13) . . ?
F3 P1 Cs1 54.70(15) . . ?
F3 P1 F2 88.55(18) . . ?
F4 P1 Cs2 133.33(14) . . ?
F4 P1 Cs1 49.78(13) . . ?
F4 P1 F2 90.0(2) . . ?
F4 P1 F3 89.2(2) . . ?
F4 P1 F6 178.3(2) . . ?
F5 P1 Cs2 57.48(14) . . ?
F5 P1 Cs1 122.74(14) . . ?
F5 P1 F1 91.75(17) . . ?
F5 P1 F2 88.61(17) . . ?
F5 P1 F3 177.0(2) . . ?
F5 P1 F4 89.9(2) . . ?
F5 P1 F6 91.0(2) . . ?
F6 P1 Cs2 46.38(11) . . ?
F6 P1 Cs1 128.60(15) . . ?
F6 P1 F2 88.64(19) . . ?
F6 P1 F3 89.9(2) . . ?
F7 P2 F8 179.15(19) . . ?
F7 P2 F9 89.53(17) . . ?
F7 P2 F10 90.6(2) . . ?
F7 P2 F12 89.8(2) . . ?
F9 P2 F8 89.75(15) . . ?
F9 P2 F12 89.64(16) . . ?
F10 P2 F8 89.84(19) . . ?
F10 P2 F9 89.87(16) . . ?
F10 P2 F12 179.34(19) . . ?
F11 P2 F7 90.74(19) . . ?
F11 P2 F8 89.98(18) . . ?
F11 P2 F9 179.65(19) . . ?
F11 P2 F10 89.91(17) . . ?
F11 P2 F12 90.58(18) . . ?
F12 P2 F8 89.7(2) . . ?
P1 F1 Cs1 141.75(16) . 2_566 ?
Cs2 F2 Cs1 164.82(9) . . ?
P1 F2 Cs2 96.35(16) . . ?
P1 F2 Cs1 98.50(16) . . ?
P1 F3 Cs1 102.75(17) . . ?
P1 F4 Cs1 108.39(16) . . ?
P1 F5 Cs2 99.57(16) . . ?
P1 F6 Cs2 111.90(14) . . ?
C4 O4 Cs1 113.2(2) . . ?
C4 O4 C37 117.0(3) . . ?
C37 O4 Cs1 104.06(18) . . ?
C6 O6 Cs2 108.1(2) . . ?
C6 O6 C33 116.0(3) . . ?
C33 O6 Cs2 101.6(3) . . ?
C11 O11 C47 121.3(3) . . ?
C13 O13 C34 116.9(3) . . ?
C18 O18 Cs2 115.2(2) . . ?
C18 O18 C48 118.1(3) . . ?
C48 O18 Cs2 108.5(2) . . ?
C20 O20 Cs1 107.38(19) . . ?
C20 O20 C35 116.8(3) . . ?
C35 O20 Cs1 95.9(2) . . ?
C25 O25 C58 122.9(4) . . ?
C27 O27 C36 117.2(3) . . ?
C38 O39 Cs1 121.2(2) . . ?
C40 O39 Cs1 120.3(2) . . ?
C40 O39 C38 111.4(3) . . ?
C41 O42 Cs1 108.7(2) . . ?
C43 O42 Cs1 113.2(2) . . ?
C43 O42 C41 111.4(3) . . ?
C44 O45 Cs1 117.5(2) . . ?
C44 O45 C46 112.1(3) . . ?
C46 O45 Cs1 128.1(3) . . ?
C49 O50 Cs2 120.6(2) . . ?
C49 O50 C51 110.6(3) . . ?
C51 O50 Cs2 118.7(2) . . ?
C52 O53 Cs2 113.7(2) . . ?
C54 O53 Cs2 116.1(4) . . ?
C54 O53 C52 112.1(4) . . ?
C55 O56 Cs2 116.0(5) . . ?
C55 O56 C57 110.7(8) . . ?
C57 O56 Cs2 128.5(6) . . ?
C57A O56A C55A 111.4(10) . . ?
C81 O80 Cs2 128.3(11) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 C28 124.4(3) . . ?
C6 C1 C28 118.3(3) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.4(3) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C7 124.8(3) . . ?
C4 C3 C7 118.3(3) . . ?
O4 C4 C3 116.1(3) . . ?
O4 C4 C5 122.1(3) . . ?
C5 C4 C3 121.8(3) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
O6 C6 Cs2 52.12(18) . . ?
O6 C6 C1 116.3(3) . . ?
O6 C6 C5 122.1(3) . . ?
C1 C6 Cs2 105.2(2) . . ?
C5 C6 Cs2 109.3(2) . . ?
C5 C6 C1 121.6(4) . . ?
C3 C7 H7 107.2 . . ?
C3 C7 C8 112.1(3) . . ?
C3 C7 C29 113.4(3) . . ?
C8 C7 H7 107.2 . . ?
C8 C7 C29 109.4(3) . . ?
C29 C7 H7 107.2 . . ?
C7 C8 Cs1 117.9(2) . . ?
C9 C8 Cs1 78.67(19) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 C13 117.6(3) . . ?
C13 C8 Cs1 76.8(2) . . ?
C13 C8 C7 121.0(3) . . ?
Cs1 C9 H9 111.7 . . ?
C8 C9 Cs1 79.9(2) . . ?
C8 C9 H9 118.0 . . ?
C8 C9 C10 123.9(3) . . ?
C10 C9 Cs1 80.09(19) . . ?
C10 C9 H9 118.0 . . ?
C9 C10 Cs1 78.40(19) . . ?
C9 C10 C11 116.8(3) . . ?
C9 C10 C14 121.3(3) . . ?
C11 C10 Cs1 79.0(2) . . ?
C11 C10 C14 121.5(3) . . ?
C14 C10 Cs1 117.3(2) . . ?
O11 C11 Cs1 119.4(2) . . ?
O11 C11 C10 115.8(3) . . ?
O11 C11 C12 122.5(3) . . ?
C10 C11 Cs1 79.3(2) . . ?
C12 C11 Cs1 76.7(2) . . ?
C12 C11 C10 121.5(3) . . ?
Cs1 C12 H12 109.3 . . ?
C11 C12 Cs1 81.6(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 Cs1 79.2(2) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
O13 C13 Cs1 110.5(2) . . ?
O13 C13 C8 116.6(3) . . ?
O13 C13 C12 122.8(3) . . ?
C8 C13 Cs1 81.2(2) . . ?
C12 C13 Cs1 78.9(2) . . ?
C12 C13 C8 120.6(3) . . ?
C10 C14 H14 107.1 . . ?
C10 C14 C15 112.0(3) . . ?
C10 C14 C30 108.9(3) . . ?
C15 C14 H14 107.1 . . ?
C15 C14 C30 114.4(3) . . ?
C30 C14 H14 107.1 . . ?
C16 C15 C14 124.0(3) . . ?
C16 C15 C20 116.7(3) . . ?
C20 C15 C14 119.3(3) . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.5(3) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C21 125.5(3) . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C21 117.5(3) . . ?
O18 C18 C17 115.3(3) . . ?
O18 C18 C19 122.7(3) . . ?
C19 C18 C17 122.0(3) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
O20 C20 Cs1 52.81(16) . . ?
O20 C20 C15 115.9(3) . . ?
O20 C20 C19 122.3(3) . . ?
C15 C20 Cs1 108.0(2) . . ?
C19 C20 Cs1 105.1(2) . . ?
C19 C20 C15 121.8(3) . . ?
C17 C21 H21 106.0 . . ?
C17 C21 C22 113.2(3) . . ?
C17 C21 C31 114.3(3) . . ?
C22 C21 H21 106.0 . . ?
C31 C21 H21 106.0 . . ?
C31 C21 C22 110.6(3) . . ?
C21 C22 Cs2 114.2(2) . . ?
C23 C22 Cs2 77.5(2) . . ?
C23 C22 C21 123.2(3) . . ?
C23 C22 C27 117.2(3) . . ?
C27 C22 Cs2 79.4(2) . . ?
C27 C22 C21 119.5(3) . . ?
Cs2 C23 H23 110.5 . . ?
C22 C23 Cs2 80.0(2) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.5(3) . . ?
C24 C23 Cs2 80.9(2) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 Cs2 76.62(19) . . ?
C23 C24 C28 123.2(3) . . ?
C25 C24 Cs2 81.0(2) . . ?
C25 C24 C23 117.2(4) . . ?
C25 C24 C28 119.5(3) . . ?
C28 C24 Cs2 115.8(2) . . ?
O25 C25 Cs2 119.1(3) . . ?
O25 C25 C24 115.0(4) . . ?
O25 C25 C26 123.5(4) . . ?
C24 C25 Cs2 76.9(2) . . ?
C26 C25 Cs2 77.9(2) . . ?
C26 C25 C24 121.5(4) . . ?
Cs2 C26 H26 112.5 . . ?
C25 C26 Cs2 80.1(2) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(4) . . ?
C27 C26 Cs2 77.6(2) . . ?
C27 C26 H26 120.3 . . ?
O27 C27 Cs2 112.5(2) . . ?
O27 C27 C22 115.5(3) . . ?
O27 C27 C26 123.3(3) . . ?
C22 C27 Cs2 78.1(2) . . ?
C26 C27 Cs2 80.1(2) . . ?
C26 C27 C22 121.2(4) . . ?
C1 C28 H28 106.5 . . ?
C1 C28 C32 114.2(3) . . ?
C24 C28 C1 113.0(3) . . ?
C24 C28 H28 106.5 . . ?
C24 C28 C32 109.5(3) . . ?
C32 C28 H28 106.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cs2 C33 H33A 80.1 . . ?
Cs2 C33 H33B 165.7 . . ?
Cs2 C33 H33C 75.8 . . ?
O6 C33 Cs2 56.5(2) . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cs1 C35 H35A 75.3 . . ?
Cs1 C35 H35B 170.8 . . ?
Cs1 C35 H35C 75.3 . . ?
O20 C35 Cs1 61.30(19) . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cs1 C37 H37A 72.7 . . ?
Cs1 C37 H37B 162.6 . . ?
O4 C37 Cs1 55.10(16) . . ?
O4 C37 H37A 110.1 . . ?
O4 C37 H37B 110.1 . . ?
O4 C37 C38 107.8(3) . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 Cs1 84.9(2) . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O39 C38 C37 108.9(3) . . ?
O39 C38 H38A 109.9 . . ?
O39 C38 H38B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O39 C40 H40A 109.8 . . ?
O39 C40 H40B 109.8 . . ?
O39 C40 C41 109.5(3) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
Cs1 C41 H41A 159.2 . . ?
Cs1 C41 H41B 76.4 . . ?
O42 C41 Cs1 50.71(18) . . ?
O42 C41 C40 108.4(3) . . ?
O42 C41 H41A 110.0 . . ?
O42 C41 H41B 110.0 . . ?
C40 C41 Cs1 86.2(2) . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O42 C43 H43A 110.2 . . ?
O42 C43 H43B 110.2 . . ?
O42 C43 C44 107.7(4) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
O45 C44 C43 110.2(4) . . ?
O45 C44 H44A 109.6 . . ?
O45 C44 H44B 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
O45 C46 H46A 108.4 . . ?
O45 C46 H46B 108.4 . . ?
O45 C46 C47 115.6(4) . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 H46A 108.4 . . ?
C47 C46 H46B 108.4 . . ?
O11 C47 C46 112.8(4) . . ?
O11 C47 H47A 109.0 . . ?
O11 C47 H47B 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
Cs2 C48 H48A 77.6 . . ?
Cs2 C48 H48B 160.7 . . ?
O18 C48 Cs2 51.19(17) . . ?
O18 C48 H48A 110.3 . . ?
O18 C48 H48B 110.3 . . ?
O18 C48 C49 107.2(3) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 Cs2 83.4(2) . . ?
C49 C48 H48A 110.3 . . ?
C49 C48 H48B 110.3 . . ?
O50 C49 C48 110.4(3) . . ?
O50 C49 H49A 109.6 . . ?
O50 C49 H49B 109.6 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
O50 C51 H51A 109.8 . . ?
O50 C51 H51B 109.8 . . ?
O50 C51 C52 109.3(4) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
Cs2 C52 H52A 156.4 . . ?
Cs2 C52 H52B 84.6 . . ?
O53 C52 Cs2 46.7(2) . . ?
O53 C52 C51 110.0(4) . . ?
O53 C52 H52A 109.7 . . ?
O53 C52 H52B 109.7 . . ?
C51 C52 Cs2 83.2(2) . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
Cs2 C54 H54A 86.3 . . ?
Cs2 C54 H54B 155.6 . . ?
Cs2 C54 H54C 102.3 . . ?
Cs2 C54 H54D 145.2 . . ?
O53 C54 Cs2 45.1(3) . . ?
O53 C54 H54A 110.6 . . ?
O53 C54 H54B 110.6 . . ?
O53 C54 H54C 106.9 . . ?
O53 C54 H54D 106.9 . . ?
O53 C54 C55 105.9(6) . . ?
O53 C54 C55A 121.7(8) . . ?
H54A C54 H54B 108.7 . . ?
H54A C54 H54D 127.6 . . ?
H54B C54 H54C 85.7 . . ?
H54C C54 H54D 106.7 . . ?
C55 C54 Cs2 80.2(4) . . ?
C55 C54 H54A 110.6 . . ?
C55 C54 H54B 110.6 . . ?
C55 C54 H54C 134.8 . . ?
C55 C54 H54D 92.4 . . ?
C55A C54 Cs2 82.0(7) . . ?
C55A C54 H54A 82.9 . . ?
C55A C54 H54B 118.1 . . ?
C55A C54 H54C 106.9 . . ?
C55A C54 H54D 106.9 . . ?
O56 C55 C54 115.2(8) . . ?
O56 C55 H55A 108.5 . . ?
O56 C55 H55B 108.5 . . ?
C54 C55 H55A 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
O56A C55A C54 108.9(11) . . ?
O56A C55A H55C 109.9 . . ?
O56A C55A H55D 109.9 . . ?
C54 C55A H55C 109.9 . . ?
C54 C55A H55D 109.9 . . ?
H55C C55A H55D 108.3 . . ?
O56 C57 H57A 107.9 . . ?
O56 C57 H57B 107.9 . . ?
O56 C57 C58 117.6(7) . . ?
H57A C57 H57B 107.2 . . ?
C58 C57 H57A 107.9 . . ?
C58 C57 H57B 107.9 . . ?
O56A C57A H57C 110.0 . . ?
O56A C57A H57D 110.0 . . ?
H57C C57A H57D 108.4 . . ?
C58 C57A O56A 108.6(9) . . ?
C58 C57A H57C 110.0 . . ?
C58 C57A H57D 110.0 . . ?
O25 C58 C57 101.0(6) . . ?
O25 C58 H58A 111.6 . . ?
O25 C58 H58B 111.6 . . ?
O25 C58 H58C 104.4 . . ?
O25 C58 H58D 104.4 . . ?
C57 C58 H58A 111.6 . . ?
C57 C58 H58B 111.6 . . ?
C57 C58 H58C 111.0 . . ?
C57 C58 H58D 128.0 . . ?
C57A C58 O25 131.6(7) . . ?
C57A C58 H58A 89.1 . . ?
C57A C58 H58B 100.7 . . ?
C57A C58 H58C 104.4 . . ?
C57A C58 H58D 104.4 . . ?
H58A C58 H58B 109.4 . . ?
H58A C58 H58C 116.1 . . ?
H58B C58 H58D 100.1 . . ?
H58C C58 H58D 105.6 . . ?
O80 C81 C82 119.8(15) . . ?
O80 C81 C83 128.1(13) . . ?
C83 C81 C82 112.0(12) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs2 P1 F1 Cs1 111.6(2) . . . 2_566 ?
Cs2 P1 F2 Cs1 -176.81(14) . . . . ?
Cs2 P1 F3 Cs1 104.17(12) . . . . ?
Cs2 P1 F4 Cs1 -93.12(17) . . . . ?
Cs2 O6 C6 C1 89.2(3) . . . . ?
Cs2 O6 C6 C5 -90.4(4) . . . . ?
Cs2 O18 C18 C17 -82.6(3) . . . . ?
Cs2 O18 C18 C19 98.1(3) . . . . ?
Cs2 O18 C48 C49 66.3(3) . . . . ?
Cs2 O50 C49 C48 33.4(4) . . . . ?
Cs2 O50 C51 C52 -39.2(4) . . . . ?
Cs2 O53 C52 C51 -58.9(5) . . . . ?
Cs2 O53 C54 C55 57.8(7) . . . . ?
Cs2 O53 C54 C55A 32.4(10) . . . . ?
Cs2 O56 C55 C54 36.3(13) . . . . ?
Cs2 O56 C57 C58 80.5(11) . . . . ?
Cs2 O80 C81 C82 -82.7(18) . . . . ?
Cs2 O80 C81 C83 101.7(14) . . . . ?
Cs2 C22 C23 C24 -72.0(3) . . . . ?
Cs2 C22 C27 O27 -109.4(3) . . . . ?
Cs2 C22 C27 C26 70.6(3) . . . . ?
Cs2 C23 C24 C25 -72.3(3) . . . . ?
Cs2 C23 C24 C28 112.2(3) . . . . ?
Cs2 C24 C25 O25 116.2(3) . . . . ?
Cs2 C24 C25 C26 -66.8(4) . . . . ?
Cs2 C24 C28 C1 47.5(4) . . . . ?
Cs2 C24 C28 C32 176.0(2) . . . . ?
Cs2 C25 C26 C27 -69.7(3) . . . . ?
Cs2 C26 C27 O27 110.5(3) . . . . ?
Cs2 C26 C27 C22 -69.5(3) . . . . ?
Cs2 C48 C49 O50 -22.3(3) . . . . ?
Cs2 C54 C55 O56 -25.6(9) . . . . ?
Cs2 C54 C55A O56A 69.8(11) . . . . ?
Cs1 P1 F1 Cs1 -64.5(3) . . . 2_566 ?
Cs1 P1 F2 Cs2 176.81(14) . . . . ?
Cs1 P1 F5 Cs2 104.91(12) . . . . ?
Cs1 P1 F6 Cs2 -94.34(17) . . . . ?
Cs1 O4 C4 C3 -87.8(3) . . . . ?
Cs1 O4 C4 C5 92.3(3) . . . . ?
Cs1 O4 C37 C38 70.2(3) . . . . ?
Cs1 O20 C20 C15 93.6(3) . . . . ?
Cs1 O20 C20 C19 -84.7(3) . . . . ?
Cs1 O39 C38 C37 32.9(4) . . . . ?
Cs1 O39 C40 C41 -29.2(4) . . . . ?
Cs1 O42 C41 C40 -68.7(4) . . . . ?
Cs1 O42 C43 C44 65.1(4) . . . . ?
Cs1 O45 C44 C43 36.6(5) . . . . ?
Cs1 O45 C46 C47 81.4(5) . . . . ?
Cs1 C8 C9 C10 -70.7(3) . . . . ?
Cs1 C8 C13 O13 -108.5(3) . . . . ?
Cs1 C8 C13 C12 71.5(3) . . . . ?
Cs1 C9 C10 C11 -71.2(3) . . . . ?
Cs1 C9 C10 C14 115.0(3) . . . . ?
Cs1 C10 C11 O11 117.6(3) . . . . ?
Cs1 C10 C11 C12 -67.1(3) . . . . ?
Cs1 C10 C14 C15 42.5(3) . . . . ?
Cs1 C10 C14 C30 170.1(2) . . . . ?
Cs1 C11 C12 C13 -72.5(3) . . . . ?
Cs1 C12 C13 O13 107.3(3) . . . . ?
Cs1 C12 C13 C8 -72.8(3) . . . . ?
Cs1 C37 C38 O39 -21.9(3) . . . . ?
F1 Cs1 P1 Cs2 -141.51(6) 2_566 . . . ?
F1 Cs1 P1 F1 34.67(19) 2_566 . . . ?
F1 Cs1 P1 F2 -144.65(16) 2_566 . . . ?
F1 Cs1 P1 F3 -31.07(15) 2_566 . . . ?
F1 Cs1 P1 F4 94.03(18) 2_566 . . . ?
F1 Cs1 P1 F5 150.82(17) 2_566 . . . ?
F1 Cs1 P1 F6 -86.49(16) 2_566 . . . ?
F1 Cs1 F2 Cs2 -132.8(4) 2_566 . . . ?
F1 Cs1 F2 P1 35.05(15) 2_566 . . . ?
F1 Cs1 F3 P1 144.29(17) 2_566 . . . ?
F1 Cs1 F4 P1 -82.24(17) 2_566 . . . ?
F1 Cs1 O4 C4 -111.1(2) 2_566 . . . ?
F1 Cs1 O4 C37 17.1(3) 2_566 . . . ?
F1 Cs1 O20 C20 131.4(2) 2_566 . . . ?
F1 Cs1 O20 C35 11.0(2) 2_566 . . . ?
F1 Cs1 O39 C38 -154.1(3) 2_566 . . . ?
F1 Cs1 O39 C40 57.9(3) 2_566 . . . ?
F1 Cs1 O42 C41 -85.3(2) 2_566 . . . ?
F1 Cs1 O42 C43 39.2(2) 2_566 . . . ?
F1 Cs1 O45 C44 -94.6(3) 2_566 . . . ?
F1 Cs1 O45 C46 104.2(3) 2_566 . . . ?
F1 Cs1 C8 C7 176.2(2) 2_566 . . . ?
F1 Cs1 C8 C9 56.7(3) 2_566 . . . ?
F1 Cs1 C8 C13 -65.4(3) 2_566 . . . ?
F1 Cs1 C9 C8 -150.6(2) 2_566 . . . ?
F1 Cs1 C9 C10 -23.3(3) 2_566 . . . ?
F1 Cs1 C10 C9 163.6(2) 2_566 . . . ?
F1 Cs1 C10 C11 -75.8(2) 2_566 . . . ?
F1 Cs1 C10 C14 44.2(3) 2_566 . . . ?
F1 Cs1 C11 O11 2.0(3) 2_566 . . . ?
F1 Cs1 C11 C10 115.7(2) 2_566 . . . ?
F1 Cs1 C11 C12 -118.1(2) 2_566 . . . ?
F1 Cs1 C12 C11 73.6(2) 2_566 . . . ?
F1 Cs1 C12 C13 -164.1(2) 2_566 . . . ?
F1 Cs1 C13 O13 -98.1(3) 2_566 . . . ?
F1 Cs1 C13 C8 146.7(2) 2_566 . . . ?
F1 Cs1 C13 C12 23.0(3) 2_566 . . . ?
F1 Cs1 C20 O20 -46.8(2) 2_566 . . . ?
F1 Cs1 C20 C15 -156.1(2) 2_566 . . . ?
F1 Cs1 C20 C19 72.5(2) 2_566 . . . ?
F1 Cs1 C35 O20 -166.8(2) 2_566 . . . ?
F1 Cs1 C37 O4 -168.7(2) 2_566 . . . ?
F1 Cs1 C37 C38 75.4(2) 2_566 . . . ?
F1 Cs1 C41 O42 89.6(2) 2_566 . . . ?
F1 Cs1 C41 C40 -152.7(3) 2_566 . . . ?
F1 P1 F3 Cs1 -129.17(14) . . . . ?
F1 P1 F4 Cs1 132.98(16) . . . . ?
F1 P1 F5 Cs2 -124.86(14) . . . . ?
F1 P1 F6 Cs2 132.35(17) . . . . ?
F2 Cs2 P1 Cs1 -3.08(14) . . . . ?
F2 Cs2 P1 F1 -179.3(2) . . . . ?
F2 Cs2 P1 F3 -67.0(2) . . . . ?
F2 Cs2 P1 F4 56.9(2) . . . . ?
F2 Cs2 P1 F5 109.6(2) . . . . ?
F2 Cs2 P1 F6 -120.9(2) . . . . ?
F2 Cs2 F5 P1 -38.19(13) . . . . ?
F2 Cs2 F6 P1 33.02(14) . . . . ?
F2 Cs2 O6 C6 36.0(2) . . . . ?
F2 Cs2 O6 C33 -86.5(2) . . . . ?
F2 Cs2 O18 C18 -41.7(2) . . . . ?
F2 Cs2 O18 C48 93.2(2) . . . . ?
F2 Cs2 O50 C49 -51.9(3) . . . . ?
F2 Cs2 O50 C51 165.8(3) . . . . ?
F2 Cs2 O53 C52 -23.6(4) . . . . ?
F2 Cs2 O53 C54 108.6(3) . . . . ?
F2 Cs2 O56 C55 -152.6(8) . . . . ?
F2 Cs2 O56 C57 54.4(8) . . . . ?
F2 Cs2 O80 C81 35.2(16) . . . . ?
F2 Cs2 C6 O6 -138.9(2) . . . . ?
F2 Cs2 C6 C1 109.4(2) . . . . ?
F2 Cs2 C6 C5 -22.7(2) . . . . ?
F2 Cs2 C22 C21 57.2(2) . . . . ?
F2 Cs2 C22 C23 -63.9(2) . . . . ?
F2 Cs2 C22 C27 174.9(2) . . . . ?
F2 Cs2 C23 C22 116.2(2) . . . . ?
F2 Cs2 C23 C24 -117.2(2) . . . . ?
F2 Cs2 C24 C23 63.0(2) . . . . ?
F2 Cs2 C24 C25 -176.2(2) . . . . ?
F2 Cs2 C24 C28 -57.7(3) . . . . ?
F2 Cs2 C25 O25 -107.2(3) . . . . ?
F2 Cs2 C25 C24 4.3(3) . . . . ?
F2 Cs2 C25 C26 131.1(2) . . . . ?
F2 Cs2 C26 C25 -61.3(3) . . . . ?
F2 Cs2 C26 C27 61.8(3) . . . . ?
F2 Cs2 C27 O27 107.2(2) . . . . ?
F2 Cs2 C27 C22 -5.7(2) . . . . ?
F2 Cs2 C27 C26 -130.8(2) . . . . ?
F2 Cs2 C33 O6 87.7(2) . . . . ?
F2 Cs2 C48 O18 -79.9(2) . . . . ?
F2 Cs2 C48 C49 161.8(2) . . . . ?
F2 Cs2 C52 O53 164.8(3) . . . . ?
F2 Cs2 C52 C51 -69.3(3) . . . . ?
F2 Cs2 C54 O53 -106.7(4) . . . . ?
F2 Cs2 C54 C55 129.0(6) . . . . ?
F2 Cs2 C54 C55A 100.7(7) . . . . ?
F2 Cs1 P1 Cs2 3.13(14) . . . . ?
F2 Cs1 P1 F1 179.3(2) . . . . ?
F2 Cs1 P1 F3 113.6(2) . . . . ?
F2 Cs1 P1 F4 -121.3(2) . . . . ?
F2 Cs1 P1 F5 -64.5(2) . . . . ?
F2 Cs1 P1 F6 58.2(2) . . . . ?
F2 Cs1 F3 P1 -35.88(12) . . . . ?
F2 Cs1 F4 P1 32.28(14) . . . . ?
F2 Cs1 O4 C4 -37.7(2) . . . . ?
F2 Cs1 O4 C37 90.4(2) . . . . ?
F2 Cs1 O20 C20 30.1(2) . . . . ?
F2 Cs1 O20 C35 -90.3(2) . . . . ?
F2 Cs1 O39 C38 -51.7(3) . . . . ?
F2 Cs1 O39 C40 160.3(3) . . . . ?
F2 Cs1 O42 C41 -3.2(3) . . . . ?
F2 Cs1 O42 C43 121.2(3) . . . . ?
F2 Cs1 O45 C44 -159.0(3) . . . . ?
F2 Cs1 O45 C46 39.9(4) . . . . ?
F2 Cs1 C8 C7 53.6(3) . . . . ?
F2 Cs1 C8 C9 -65.9(2) . . . . ?
F2 Cs1 C8 C13 172.0(2) . . . . ?
F2 Cs1 C9 C8 113.5(2) . . . . ?
F2 Cs1 C9 C10 -119.1(2) . . . . ?
F2 Cs1 C10 C9 60.7(2) . . . . ?
F2 Cs1 C10 C11 -178.7(2) . . . . ?
F2 Cs1 C10 C14 -58.8(2) . . . . ?
F2 Cs1 C11 O11 -112.3(3) . . . . ?
F2 Cs1 C11 C10 1.4(2) . . . . ?
F2 Cs1 C11 C12 127.6(2) . . . . ?
F2 Cs1 C12 C11 -64.1(2) . . . . ?
F2 Cs1 C12 C13 58.2(3) . . . . ?
F2 Cs1 C13 O13 106.4(2) . . . . ?
F2 Cs1 C13 C8 -8.8(2) . . . . ?
F2 Cs1 C13 C12 -132.5(2) . . . . ?
F2 Cs1 C20 O20 -146.2(2) . . . . ?
F2 Cs1 C20 C15 104.5(2) . . . . ?
F2 Cs1 C20 C19 -26.9(2) . . . . ?
F2 Cs1 C35 O20 85.5(2) . . . . ?
F2 Cs1 C37 O4 -82.5(2) . . . . ?
F2 Cs1 C37 C38 161.6(2) . . . . ?
F2 Cs1 C41 O42 178.0(2) . . . . ?
F2 Cs1 C41 C40 -64.3(3) . . . . ?
F2 P1 F3 Cs1 51.31(17) . . . . ?
F2 P1 F4 Cs1 -46.66(17) . . . . ?
F2 P1 F5 Cs2 54.67(17) . . . . ?
F2 P1 F6 Cs2 -48.00(18) . . . . ?
F3 Cs1 P1 Cs2 -110.44(15) . . . . ?
F3 Cs1 P1 F1 65.7(2) . . . . ?
F3 Cs1 P1 F2 -113.6(2) . . . . ?
F3 Cs1 P1 F4 125.1(2) . . . . ?
F3 Cs1 P1 F5 -178.1(2) . . . . ?
F3 Cs1 P1 F6 -55.4(2) . . . . ?
F3 Cs1 F2 Cs2 -132.9(5) . . . . ?
F3 Cs1 F2 P1 34.90(12) . . . . ?
F3 Cs1 F4 P1 -29.79(13) . . . . ?
F3 Cs1 O4 C4 -56.5(2) . . . . ?
F3 Cs1 O4 C37 71.6(2) . . . . ?
F3 Cs1 O20 C20 68.6(2) . . . . ?
F3 Cs1 O20 C35 -51.8(2) . . . . ?
F3 Cs1 O39 C38 -90.7(3) . . . . ?
F3 Cs1 O39 C40 121.3(3) . . . . ?
F3 Cs1 O42 C41 -53.5(3) . . . . ?
F3 Cs1 O42 C43 70.9(3) . . . . ?
F3 Cs1 O45 C44 -122.3(3) . . . . ?
F3 Cs1 O45 C46 76.5(3) . . . . ?
F3 Cs1 C8 C7 67.1(3) . . . . ?
F3 Cs1 C8 C9 -52.4(2) . . . . ?
F3 Cs1 C8 C13 -174.6(2) . . . . ?
F3 Cs1 C9 C8 137.3(2) . . . . ?
F3 Cs1 C9 C10 -95.4(2) . . . . ?
F3 Cs1 C10 C9 94.4(2) . . . . ?
F3 Cs1 C10 C11 -145.0(2) . . . . ?
F3 Cs1 C10 C14 -25.0(3) . . . . ?
F3 Cs1 C11 O11 -69.8(3) . . . . ?
F3 Cs1 C11 C10 43.9(2) . . . . ?
F3 Cs1 C11 C12 170.1(2) . . . . ?
F3 Cs1 C12 C11 -16.1(3) . . . . ?
F3 Cs1 C12 C13 106.2(3) . . . . ?
F3 Cs1 C13 O13 123.8(2) . . . . ?
F3 Cs1 C13 C8 8.6(3) . . . . ?
F3 Cs1 C13 C12 -115.1(2) . . . . ?
F3 Cs1 C20 O20 -104.1(2) . . . . ?
F3 Cs1 C20 C15 146.7(2) . . . . ?
F3 Cs1 C20 C19 15.2(2) . . . . ?
F3 Cs1 C35 O20 119.5(2) . . . . ?
F3 Cs1 C37 O4 -111.8(2) . . . . ?
F3 Cs1 C37 C38 132.2(2) . . . . ?
F3 Cs1 C41 O42 136.3(2) . . . . ?
F3 Cs1 C41 C40 -106.0(2) . . . . ?
F3 P1 F1 Cs1 -16.4(3) . . . 2_566 ?
F3 P1 F2 Cs2 128.37(16) . . . . ?
F3 P1 F2 Cs1 -48.44(16) . . . . ?
F3 P1 F4 Cs1 41.89(17) . . . . ?
F3 P1 F6 Cs2 -136.55(18) . . . . ?
F4 Cs1 P1 Cs2 124.46(18) . . . . ?
F4 Cs1 P1 F1 -59.4(2) . . . . ?
F4 Cs1 P1 F2 121.3(2) . . . . ?
F4 Cs1 P1 F3 -125.1(2) . . . . ?
F4 Cs1 P1 F5 56.8(2) . . . . ?
F4 Cs1 P1 F6 179.5(2) . . . . ?
F4 Cs1 F2 Cs2 161.8(5) . . . . ?
F4 Cs1 F2 P1 -30.35(13) . . . . ?
F4 Cs1 F3 P1 28.79(13) . . . . ?
F4 Cs1 O4 C4 -79.0(2) . . . . ?
F4 Cs1 O4 C37 49.1(2) . . . . ?
F4 Cs1 O20 C20 55.6(2) . . . . ?
F4 Cs1 O20 C35 -64.9(2) . . . . ?
F4 Cs1 O39 C38 -77.6(3) . . . . ?
F4 Cs1 O39 C40 134.4(3) . . . . ?
F4 Cs1 O42 C41 -10.9(3) . . . . ?
F4 Cs1 O42 C43 113.5(2) . . . . ?
F4 Cs1 O45 C44 -80.4(4) . . . . ?
F4 Cs1 O45 C46 118.4(3) . . . . ?
F4 Cs1 C8 C7 21.9(3) . . . . ?
F4 Cs1 C8 C9 -97.6(2) . . . . ?
F4 Cs1 C8 C13 140.3(2) . . . . ?
F4 Cs1 C9 C8 93.7(2) . . . . ?
F4 Cs1 C9 C10 -139.0(2) . . . . ?
F4 Cs1 C10 C9 52.3(2) . . . . ?
F4 Cs1 C10 C11 172.9(2) . . . . ?
F4 Cs1 C10 C14 -67.1(3) . . . . ?
F4 Cs1 C11 O11 -125.7(3) . . . . ?
F4 Cs1 C11 C10 -12.0(3) . . . . ?
F4 Cs1 C11 C12 114.2(3) . . . . ?
F4 Cs1 C12 C11 -113.0(3) . . . . ?
F4 Cs1 C12 C13 9.3(4) . . . . ?
F4 Cs1 C13 O13 64.3(3) . . . . ?
F4 Cs1 C13 C8 -50.8(3) . . . . ?
F4 Cs1 C13 C12 -174.5(2) . . . . ?
F4 Cs1 C20 O20 -128.2(2) . . . . ?
F4 Cs1 C20 C15 122.5(2) . . . . ?
F4 Cs1 C20 C19 -8.9(2) . . . . ?
F4 Cs1 C35 O20 120.1(2) . . . . ?
F4 Cs1 C37 O4 -123.1(2) . . . . ?
F4 Cs1 C37 C38 121.0(2) . . . . ?
F4 Cs1 C41 O42 170.0(2) . . . . ?
F4 Cs1 C41 C40 -72.4(2) . . . . ?
F4 P1 F1 Cs1 -105.6(3) . . . 2_566 ?
F4 P1 F2 Cs2 -142.47(15) . . . . ?
F4 P1 F2 Cs1 40.72(16) . . . . ?
F4 P1 F3 Cs1 -38.67(16) . . . . ?
F4 P1 F5 Cs2 144.62(15) . . . . ?
F5 Cs2 P1 Cs1 -112.68(16) . . . . ?
F5 Cs2 P1 F1 71.1(2) . . . . ?
F5 Cs2 P1 F2 -109.6(2) . . . . ?
F5 Cs2 P1 F3 -176.6(2) . . . . ?
F5 Cs2 P1 F4 -52.7(2) . . . . ?
F5 Cs2 P1 F6 129.5(2) . . . . ?
F5 Cs2 F2 Cs1 -155.2(5) . . . . ?
F5 Cs2 F2 P1 36.87(13) . . . . ?
F5 Cs2 F6 P1 -27.76(14) . . . . ?
F5 Cs2 O6 C6 75.2(2) . . . . ?
F5 Cs2 O6 C33 -47.3(2) . . . . ?
F5 Cs2 O18 C18 -64.8(2) . . . . ?
F5 Cs2 O18 C48 70.2(2) . . . . ?
F5 Cs2 O50 C49 -91.2(3) . . . . ?
F5 Cs2 O50 C51 126.6(3) . . . . ?
F5 Cs2 O53 C52 -62.4(3) . . . . ?
F5 Cs2 O53 C54 69.7(3) . . . . ?
F5 Cs2 O56 C55 -118.6(8) . . . . ?
F5 Cs2 O56 C57 88.4(7) . . . . ?
F5 Cs2 O80 C81 33.8(14) . . . . ?
F5 Cs2 C6 O6 -97.2(2) . . . . ?
F5 Cs2 C6 C1 151.1(2) . . . . ?
F5 Cs2 C6 C5 18.9(2) . . . . ?
F5 Cs2 C22 C21 66.5(3) . . . . ?
F5 Cs2 C22 C23 -54.6(2) . . . . ?
F5 Cs2 C22 C27 -175.77(19) . . . . ?
F5 Cs2 C23 C22 137.2(2) . . . . ?
F5 Cs2 C23 C24 -96.2(2) . . . . ?
F5 Cs2 C24 C23 95.6(2) . . . . ?
F5 Cs2 C24 C25 -143.6(2) . . . . ?
F5 Cs2 C24 C28 -25.1(3) . . . . ?
F5 Cs2 C25 O25 -64.3(3) . . . . ?
F5 Cs2 C25 C24 47.1(3) . . . . ?
F5 Cs2 C25 C26 173.9(2) . . . . ?
F5 Cs2 C26 C25 -10.8(4) . . . . ?
F5 Cs2 C26 C27 112.4(3) . . . . ?
F5 Cs2 C27 O27 120.2(2) . . . . ?
F5 Cs2 C27 C22 7.3(3) . . . . ?
F5 Cs2 C27 C26 -117.7(3) . . . . ?
F5 Cs2 C33 O6 124.2(3) . . . . ?
F5 Cs2 C48 O18 -112.1(2) . . . . ?
F5 Cs2 C48 C49 129.6(2) . . . . ?
F5 Cs2 C52 O53 126.4(3) . . . . ?
F5 Cs2 C52 C51 -107.8(3) . . . . ?
F5 Cs2 C54 O53 -119.7(3) . . . . ?
F5 Cs2 C54 C55 116.0(6) . . . . ?
F5 Cs2 C54 C55A 87.7(7) . . . . ?
F5 P1 F1 Cs1 164.6(3) . . . 2_566 ?
F5 P1 F2 Cs2 -52.62(17) . . . . ?
F5 P1 F2 Cs1 130.57(17) . . . . ?
F5 P1 F4 Cs1 -135.27(16) . . . . ?
F5 P1 F6 Cs2 40.58(18) . . . . ?
F6 Cs2 P1 Cs1 117.8(2) . . . . ?
F6 Cs2 P1 F1 -58.5(2) . . . . ?
F6 Cs2 P1 F2 120.9(2) . . . . ?
F6 Cs2 P1 F3 53.9(3) . . . . ?
F6 Cs2 P1 F4 177.7(3) . . . . ?
F6 Cs2 P1 F5 -129.5(2) . . . . ?
F6 Cs2 F2 Cs1 137.7(5) . . . . ?
F6 Cs2 F2 P1 -30.14(13) . . . . ?
F6 Cs2 F5 P1 26.25(14) . . . . ?
F6 Cs2 O6 C6 58.8(2) . . . . ?
F6 Cs2 O6 C33 -63.7(2) . . . . ?
F6 Cs2 O18 C18 -84.0(2) . . . . ?
F6 Cs2 O18 C48 51.0(2) . . . . ?
F6 Cs2 O50 C49 -72.8(3) . . . . ?
F6 Cs2 O50 C51 144.9(3) . . . . ?
F6 Cs2 O53 C52 -18.4(3) . . . . ?
F6 Cs2 O53 C54 113.8(3) . . . . ?
F6 Cs2 O56 C55 -82.5(9) . . . . ?
F6 Cs2 O56 C57 124.4(7) . . . . ?
F6 Cs2 O80 C81 70.8(16) . . . . ?
F6 Cs2 C6 O6 -124.8(2) . . . . ?
F6 Cs2 C6 C1 123.4(2) . . . . ?
F6 Cs2 C6 C5 -8.7(3) . . . . ?
F6 Cs2 C22 C21 21.9(3) . . . . ?
F6 Cs2 C22 C23 -99.2(2) . . . . ?
F6 Cs2 C22 C27 139.6(2) . . . . ?
F6 Cs2 C23 C22 91.9(2) . . . . ?
F6 Cs2 C23 C24 -141.6(2) . . . . ?
F6 Cs2 C24 C23 49.5(3) . . . . ?
F6 Cs2 C24 C25 170.4(2) . . . . ?
F6 Cs2 C24 C28 -71.2(3) . . . . ?
F6 Cs2 C25 O25 -128.1(3) . . . . ?
F6 Cs2 C25 C24 -16.6(4) . . . . ?
F6 Cs2 C25 C26 110.1(3) . . . . ?
F6 Cs2 C26 C25 -116.7(3) . . . . ?
F6 Cs2 C26 C27 6.4(4) . . . . ?
F6 Cs2 C27 O27 61.8(3) . . . . ?
F6 Cs2 C27 C22 -51.1(2) . . . . ?
F6 Cs2 C27 C26 -176.2(2) . . . . ?
F6 Cs2 C33 O6 120.6(2) . . . . ?
F6 Cs2 C48 O18 -118.8(3) . . . . ?
F6 Cs2 C48 C49 122.9(2) . . . . ?
F6 Cs2 C52 O53 163.0(3) . . . . ?
F6 Cs2 C52 C51 -71.2(3) . . . . ?
F6 Cs2 C54 O53 -74.7(3) . . . . ?
F6 Cs2 C54 C55 161.0(6) . . . . ?
F6 Cs2 C54 C55A 132.7(7) . . . . ?
F6 P1 F1 Cs1 73.5(3) . . . 2_566 ?
F6 P1 F2 Cs2 38.42(15) . . . . ?
F6 P1 F2 Cs1 -138.39(16) . . . . ?
F6 P1 F3 Cs1 139.95(14) . . . . ?
F6 P1 F5 Cs2 -33.95(15) . . . . ?
O4 Cs1 P1 Cs2 63.34(5) . . . . ?
O4 Cs1 P1 F1 -120.48(15) . . . . ?
O4 Cs1 P1 F2 60.21(15) . . . . ?
O4 Cs1 P1 F3 173.78(15) . . . . ?
O4 Cs1 P1 F4 -61.11(18) . . . . ?
O4 Cs1 P1 F5 -4.32(17) . . . . ?
O4 Cs1 P1 F6 118.36(15) . . . . ?
O4 Cs1 F2 Cs2 77.7(4) . . . . ?
O4 Cs1 F2 P1 -114.53(15) . . . . ?
O4 Cs1 F3 P1 -6.32(15) . . . . ?
O4 Cs1 F4 P1 114.05(18) . . . . ?
O4 Cs1 O20 C20 -25.1(2) . . . . ?
O4 Cs1 O20 C35 -145.5(2) . . . . ?
O4 Cs1 O39 C38 0.7(2) . . . . ?
O4 Cs1 O39 C40 -147.3(3) . . . . ?
O4 Cs1 O42 C41 62.8(2) . . . . ?
O4 Cs1 O42 C43 -172.8(2) . . . . ?
O4 Cs1 O45 C44 57.7(3) . . . . ?
O4 Cs1 O45 C46 -103.5(3) . . . . ?
O4 Cs1 C8 C7 -8.8(2) . . . . ?
O4 Cs1 C8 C9 -128.4(2) . . . . ?
O4 Cs1 C8 C13 109.5(2) . . . . ?
O4 Cs1 C9 C8 42.2(2) . . . . ?
O4 Cs1 C9 C10 169.6(2) . . . . ?
O4 Cs1 C10 C9 -9.6(2) . . . . ?
O4 Cs1 C10 C11 111.0(2) . . . . ?
O4 Cs1 C10 C14 -129.0(2) . . . . ?
O4 Cs1 C11 O11 176.7(3) . . . . ?
O4 Cs1 C11 C10 -69.6(2) . . . . ?
O4 Cs1 C11 C12 56.6(2) . . . . ?
O4 Cs1 C12 C11 -123.3(2) . . . . ?
O4 Cs1 C12 C13 -1.0(2) . . . . ?
O4 Cs1 C13 O13 57.8(2) . . . . ?
O4 Cs1 C13 C8 -57.4(2) . . . . ?
O4 Cs1 C13 C12 178.9(3) . . . . ?
O4 Cs1 C20 O20 159.06(19) . . . . ?
O4 Cs1 C20 C15 49.8(2) . . . . ?
O4 Cs1 C20 C19 -81.7(2) . . . . ?
O4 Cs1 C35 O20 50.6(3) . . . . ?
O4 Cs1 C37 C38 -115.9(3) . . . . ?
O4 Cs1 C41 O42 -118.7(2) . . . . ?
O4 Cs1 C41 C40 -1.0(2) . . . . ?
O4 C4 C5 C6 -178.2(3) . . . . ?
O4 C37 C38 O39 -72.7(4) . . . . ?
O6 Cs2 P1 Cs1 -65.43(5) . . . . ?
O6 Cs2 P1 F1 118.31(15) . . . . ?
O6 Cs2 P1 F2 -62.35(15) . . . . ?
O6 Cs2 P1 F3 -129.36(18) . . . . ?
O6 Cs2 P1 F4 -5.49(19) . . . . ?
O6 Cs2 P1 F5 47.24(16) . . . . ?
O6 Cs2 P1 F6 176.8(2) . . . . ?
O6 Cs2 F2 Cs1 -78.0(4) . . . . ?
O6 Cs2 F2 P1 114.15(15) . . . . ?
O6 Cs2 F5 P1 -129.17(17) . . . . ?
O6 Cs2 F6 P1 -3.4(2) . . . . ?
O6 Cs2 O18 C18 9.1(3) . . . . ?
O6 Cs2 O18 C48 144.0(2) . . . . ?
O6 Cs2 O53 C52 -150.4(3) . . . . ?
O6 Cs2 O53 C54 -18.2(4) . . . . ?
O6 Cs2 O56 C55 -174.7(9) . . . . ?
O6 Cs2 O56 C57 32.2(7) . . . . ?
O6 Cs2 O80 C81 -39.0(16) . . . . ?
O6 Cs2 C6 C1 -111.7(3) . . . . ?
O6 Cs2 C6 C5 116.1(4) . . . . ?
O6 Cs2 C22 C21 132.9(2) . . . . ?
O6 Cs2 C22 C23 11.9(2) . . . . ?
O6 Cs2 C22 C27 -109.3(2) . . . . ?
O6 Cs2 C23 C22 -167.4(2) . . . . ?
O6 Cs2 C23 C24 -40.9(2) . . . . ?
O6 Cs2 C24 C23 130.8(2) . . . . ?
O6 Cs2 C24 C25 -108.3(3) . . . . ?
O6 Cs2 C24 C28 10.1(2) . . . . ?
O6 Cs2 C25 O25 -51.9(3) . . . . ?
O6 Cs2 C25 C24 59.6(2) . . . . ?
O6 Cs2 C25 C26 -173.7(3) . . . . ?
O6 Cs2 C26 C25 5.7(2) . . . . ?
O6 Cs2 C26 C27 128.8(2) . . . . ?
O6 Cs2 C27 O27 -174.1(2) . . . . ?
O6 Cs2 C27 C22 73.0(2) . . . . ?
O6 Cs2 C27 C26 -52.0(2) . . . . ?
O6 Cs2 C48 O18 -51.0(3) . . . . ?
O6 Cs2 C48 C49 -169.28(19) . . . . ?
O6 Cs2 C52 O53 39.8(4) . . . . ?
O6 Cs2 C52 C51 165.7(2) . . . . ?
O6 Cs2 C54 O53 164.4(3) . . . . ?
O6 Cs2 C54 C55 40.1(6) . . . . ?
O6 Cs2 C54 C55A 11.8(7) . . . . ?
O11 C11 C12 Cs1 -116.6(3) . . . . ?
O11 C11 C12 C13 170.9(3) . . . . ?
O18 Cs2 P1 Cs1 66.11(5) . . . . ?
O18 Cs2 P1 F1 -110.14(15) . . . . ?
O18 Cs2 P1 F2 69.19(15) . . . . ?
O18 Cs2 P1 F3 2.18(18) . . . . ?
O18 Cs2 P1 F4 126.05(19) . . . . ?
O18 Cs2 P1 F5 178.79(16) . . . . ?
O18 Cs2 P1 F6 -51.7(2) . . . . ?
O18 Cs2 F2 Cs1 63.7(4) . . . . ?
O18 Cs2 F2 P1 -104.21(14) . . . . ?
O18 Cs2 F5 P1 -1.20(16) . . . . ?
O18 Cs2 F6 P1 122.2(2) . . . . ?
O18 Cs2 O6 C6 -12.9(2) . . . . ?
O18 Cs2 O6 C33 -135.4(2) . . . . ?
O18 Cs2 O50 C49 -0.6(2) . . . . ?
O18 Cs2 O50 C51 -142.9(3) . . . . ?
O18 Cs2 O53 C52 49.6(3) . . . . ?
O18 Cs2 O53 C54 -178.2(3) . . . . ?
O18 Cs2 O56 C55 55.4(9) . . . . ?
O18 Cs2 O56 C57 -97.6(7) . . . . ?
O18 Cs2 O80 C81 103.0(16) . . . . ?
O18 Cs2 C6 O6 169.4(2) . . . . ?
O18 Cs2 C6 C1 57.7(2) . . . . ?
O18 Cs2 C6 C5 -74.4(3) . . . . ?
O18 Cs2 C22 C21 -4.4(2) . . . . ?
O18 Cs2 C22 C23 -125.5(2) . . . . ?
O18 Cs2 C22 C27 113.3(2) . . . . ?
O18 Cs2 C23 C22 45.5(2) . . . . ?
O18 Cs2 C23 C24 172.0(2) . . . . ?
O18 Cs2 C24 C23 -7.5(2) . . . . ?
O18 Cs2 C24 C25 113.4(2) . . . . ?
O18 Cs2 C24 C28 -128.2(3) . . . . ?
O18 Cs2 C25 O25 179.6(3) . . . . ?
O18 Cs2 C25 C24 -69.0(2) . . . . ?
O18 Cs2 C25 C26 57.8(2) . . . . ?
O18 Cs2 C26 C25 -123.7(2) . . . . ?
O18 Cs2 C26 C27 -0.6(2) . . . . ?
O18 Cs2 C27 O27 57.3(2) . . . . ?
O18 Cs2 C27 C22 -55.6(2) . . . . ?
O18 Cs2 C27 C26 179.4(2) . . . . ?
O18 Cs2 C33 O6 63.1(3) . . . . ?
O18 Cs2 C48 C49 -118.3(4) . . . . ?
O18 Cs2 C52 O53 -132.1(3) . . . . ?
O18 Cs2 C52 C51 -6.3(3) . . . . ?
O18 Cs2 C54 O53 2.1(4) . . . . ?
O18 Cs2 C54 C55 -122.2(6) . . . . ?
O18 Cs2 C54 C55A -150.5(6) . . . . ?
O18 C18 C19 C20 -177.0(3) . . . . ?
O18 C48 C49 O50 -68.2(4) . . . . ?
O20 Cs1 P1 Cs2 -64.91(5) . . . . ?
O20 Cs1 P1 F1 111.27(15) . . . . ?
O20 Cs1 P1 F2 -68.04(15) . . . . ?
O20 Cs1 P1 F3 45.53(15) . . . . ?
O20 Cs1 P1 F4 170.63(18) . . . . ?
O20 Cs1 P1 F5 -132.57(17) . . . . ?
O20 Cs1 P1 F6 -9.89(15) . . . . ?
O20 Cs1 F2 Cs2 -58.4(4) . . . . ?
O20 Cs1 F2 P1 109.42(15) . . . . ?
O20 Cs1 F3 P1 -131.46(15) . . . . ?
O20 Cs1 F4 P1 -9.91(19) . . . . ?
O20 Cs1 O4 C4 21.2(2) . . . . ?
O20 Cs1 O4 C37 149.3(2) . . . . ?
O20 Cs1 O42 C41 -148.0(2) . . . . ?
O20 Cs1 O42 C43 -23.6(3) . . . . ?
O20 Cs1 O45 C44 -177.4(3) . . . . ?
O20 Cs1 O45 C46 21.5(3) . . . . ?
O20 Cs1 C8 C7 132.8(3) . . . . ?
O20 Cs1 C8 C9 13.3(2) . . . . ?
O20 Cs1 C8 C13 -108.8(2) . . . . ?
O20 Cs1 C9 C8 -165.6(2) . . . . ?
O20 Cs1 C9 C10 -38.3(2) . . . . ?
O20 Cs1 C10 C9 133.2(2) . . . . ?
O20 Cs1 C10 C11 -106.2(2) . . . . ?
O20 Cs1 C10 C14 13.7(2) . . . . ?
O20 Cs1 C11 O11 -53.4(3) . . . . ?
O20 Cs1 C11 C10 60.3(2) . . . . ?
O20 Cs1 C11 C12 -173.5(2) . . . . ?
O20 Cs1 C12 C11 5.7(2) . . . . ?
O20 Cs1 C12 C13 128.0(2) . . . . ?
O20 Cs1 C13 O13 -172.8(2) . . . . ?
O20 Cs1 C13 C8 72.0(2) . . . . ?
O20 Cs1 C13 C12 -51.7(2) . . . . ?
O20 Cs1 C20 C15 -109.3(3) . . . . ?
O20 Cs1 C20 C19 119.3(3) . . . . ?
O20 Cs1 C37 O4 -43.7(3) . . . . ?
O20 Cs1 C37 C38 -159.64(18) . . . . ?
O20 Cs1 C41 O42 43.8(3) . . . . ?
O20 Cs1 C41 C40 161.5(2) . . . . ?
O25 C25 C26 Cs2 -117.0(4) . . . . ?
O25 C25 C26 C27 173.3(4) . . . . ?
O39 Cs1 P1 Cs2 114.50(5) . . . . ?
O39 Cs1 P1 F1 -69.32(15) . . . . ?
O39 Cs1 P1 F2 111.37(15) . . . . ?
O39 Cs1 P1 F3 -135.06(15) . . . . ?
O39 Cs1 P1 F4 -9.96(18) . . . . ?
O39 Cs1 P1 F5 46.84(17) . . . . ?
O39 Cs1 P1 F6 169.52(15) . . . . ?
O39 Cs1 F2 Cs2 119.8(4) . . . . ?
O39 Cs1 F2 P1 -72.35(15) . . . . ?
O39 Cs1 F3 P1 48.92(15) . . . . ?
O39 Cs1 F4 P1 169.70(19) . . . . ?
O39 Cs1 O4 C4 -162.9(2) . . . . ?
O39 Cs1 O4 C37 -34.8(2) . . . . ?
O39 Cs1 O42 C41 35.0(2) . . . . ?
O39 Cs1 O42 C43 159.5(3) . . . . ?
O39 Cs1 O45 C44 4.8(3) . . . . ?
O39 Cs1 O45 C46 -156.3(3) . . . . ?
O39 Cs1 C8 C7 -49.8(3) . . . . ?
O39 Cs1 C8 C9 -169.4(2) . . . . ?
O39 Cs1 C8 C13 68.5(2) . . . . ?
O39 Cs1 C9 C8 11.4(2) . . . . ?
O39 Cs1 C9 C10 138.7(2) . . . . ?
O39 Cs1 C10 C9 -49.6(2) . . . . ?
O39 Cs1 C10 C11 71.1(2) . . . . ?
O39 Cs1 C10 C14 -169.0(2) . . . . ?
O39 Cs1 C11 O11 125.4(3) . . . . ?
O39 Cs1 C11 C10 -120.9(2) . . . . ?
O39 Cs1 C11 C12 5.3(2) . . . . ?
O39 Cs1 C12 C11 -175.2(2) . . . . ?
O39 Cs1 C12 C13 -52.9(2) . . . . ?
O39 Cs1 C13 O13 5.4(2) . . . . ?
O39 Cs1 C13 C8 -109.8(2) . . . . ?
O39 Cs1 C13 C12 126.5(2) . . . . ?
O39 Cs1 C20 O20 170.9(2) . . . . ?
O39 Cs1 C20 C15 61.6(3) . . . . ?
O39 Cs1 C20 C19 -69.8(3) . . . . ?
O39 Cs1 C35 O20 -172.38(18) . . . . ?
O39 Cs1 C37 O4 131.2(3) . . . . ?
O39 Cs1 C37 C38 15.33(18) . . . . ?
O39 Cs1 C41 O42 -131.4(3) . . . . ?
O39 Cs1 C41 C40 -13.7(2) . . . . ?
O39 C40 C41 Cs1 20.1(3) . . . . ?
O39 C40 C41 O42 66.3(4) . . . . ?
O42 Cs1 P1 Cs2 158.21(7) . . . . ?
O42 Cs1 P1 F1 -25.61(17) . . . . ?
O42 Cs1 P1 F2 155.07(16) . . . . ?
O42 Cs1 P1 F3 -91.35(16) . . . . ?
O42 Cs1 P1 F4 33.75(19) . . . . ?
O42 Cs1 P1 F5 90.55(18) . . . . ?
O42 Cs1 P1 F6 -146.77(16) . . . . ?
O42 Cs1 F2 Cs2 150.5(4) . . . . ?
O42 Cs1 F2 P1 -41.6(2) . . . . ?
O42 Cs1 F3 P1 108.24(14) . . . . ?
O42 Cs1 F4 P1 -153.46(15) . . . . ?
O42 Cs1 O4 C4 169.2(2) . . . . ?
O42 Cs1 O4 C37 -62.6(2) . . . . ?
O42 Cs1 O20 C20 -165.82(19) . . . . ?
O42 Cs1 O20 C35 73.8(2) . . . . ?
O42 Cs1 O39 C38 145.7(3) . . . . ?
O42 Cs1 O39 C40 -2.4(3) . . . . ?
O42 Cs1 O45 C44 -4.1(3) . . . . ?
O42 Cs1 O45 C46 -165.3(4) . . . . ?
O42 Cs1 C8 C7 -102.1(3) . . . . ?
O42 Cs1 C8 C9 138.3(2) . . . . ?
O42 Cs1 C8 C13 16.2(2) . . . . ?
O42 Cs1 C9 C8 -46.9(2) . . . . ?
O42 Cs1 C9 C10 80.4(2) . . . . ?
O42 Cs1 C10 C9 -109.0(2) . . . . ?
O42 Cs1 C10 C11 11.6(2) . . . . ?
O42 Cs1 C10 C14 131.6(2) . . . . ?
O42 Cs1 C11 O11 77.1(3) . . . . ?
O42 Cs1 C11 C10 -169.2(2) . . . . ?
O42 Cs1 C11 C12 -43.0(2) . . . . ?
O42 Cs1 C12 C11 134.9(2) . . . . ?
O42 Cs1 C12 C13 -102.8(2) . . . . ?
O42 Cs1 C13 O13 -48.7(2) . . . . ?
O42 Cs1 C13 C8 -163.9(2) . . . . ?
O42 Cs1 C13 C12 72.4(2) . . . . ?
O42 Cs1 C20 O20 19.8(3) . . . . ?
O42 Cs1 C20 C15 -89.4(2) . . . . ?
O42 Cs1 C20 C19 139.1(2) . . . . ?
O42 Cs1 C35 O20 -118.66(19) . . . . ?
O42 Cs1 C37 O4 118.8(2) . . . . ?
O42 Cs1 C37 C38 2.9(2) . . . . ?
O42 Cs1 C41 C40 117.7(4) . . . . ?
O42 C43 C44 O45 -67.9(5) . . . . ?
O45 Cs1 P1 Cs2 -119.51(10) . . . . ?
O45 Cs1 P1 F1 56.67(18) . . . . ?
O45 Cs1 P1 F2 -122.64(17) . . . . ?
O45 Cs1 P1 F3 -9.07(18) . . . . ?
O45 Cs1 P1 F4 116.0(2) . . . . ?
O45 Cs1 P1 F5 172.83(18) . . . . ?
O45 Cs1 P1 F6 -64.48(18) . . . . ?
O45 Cs1 F2 Cs2 -76.2(4) . . . . ?
O45 Cs1 F2 P1 91.6(2) . . . . ?
O45 Cs1 F3 P1 173.67(12) . . . . ?
O45 Cs1 F4 P1 -95.4(2) . . . . ?
O45 Cs1 O4 C4 123.5(2) . . . . ?
O45 Cs1 O4 C37 -108.3(2) . . . . ?
O45 Cs1 O20 C20 -159.3(2) . . . . ?
O45 Cs1 O20 C35 80.3(2) . . . . ?
O45 Cs1 O39 C38 136.7(3) . . . . ?
O45 Cs1 O39 C40 -11.3(3) . . . . ?
O45 Cs1 O42 C41 -155.7(3) . . . . ?
O45 Cs1 O42 C43 -31.3(2) . . . . ?
O45 Cs1 C8 C7 -155.7(3) . . . . ?
O45 Cs1 C8 C9 84.7(2) . . . . ?
O45 Cs1 C8 C13 -37.4(2) . . . . ?
O45 Cs1 C9 C8 -97.0(2) . . . . ?
O45 Cs1 C9 C10 30.4(2) . . . . ?
O45 Cs1 C10 C9 -148.5(2) . . . . ?
O45 Cs1 C10 C11 -27.9(2) . . . . ?
O45 Cs1 C10 C14 92.1(2) . . . . ?
O45 Cs1 C11 O11 33.3(2) . . . . ?
O45 Cs1 C11 C10 147.1(2) . . . . ?
O45 Cs1 C11 C12 -86.7(2) . . . . ?
O45 Cs1 C12 C11 78.9(2) . . . . ?
O45 Cs1 C12 C13 -158.8(3) . . . . ?
O45 Cs1 C13 O13 -102.9(2) . . . . ?
O45 Cs1 C13 C8 141.9(2) . . . . ?
O45 Cs1 C13 C12 18.2(2) . . . . ?
O45 Cs1 C20 O20 19.6(2) . . . . ?
O45 Cs1 C20 C15 -89.6(2) . . . . ?
O45 Cs1 C20 C19 138.9(2) . . . . ?
O45 Cs1 C35 O20 -91.6(2) . . . . ?
O45 Cs1 C37 O4 94.3(2) . . . . ?
O45 Cs1 C37 C38 -21.6(3) . . . . ?
O45 Cs1 C41 O42 20.2(2) . . . . ?
O45 Cs1 C41 C40 137.9(3) . . . . ?
O45 C46 C47 O11 -81.4(5) . . . . ?
O50 Cs2 P1 Cs1 117.74(5) . . . . ?
O50 Cs2 P1 F1 -58.51(15) . . . . ?
O50 Cs2 P1 F2 120.82(15) . . . . ?
O50 Cs2 P1 F3 53.82(18) . . . . ?
O50 Cs2 P1 F4 177.69(19) . . . . ?
O50 Cs2 P1 F5 -129.58(16) . . . . ?
O50 Cs2 P1 F6 -0.1(2) . . . . ?
O50 Cs2 F2 Cs1 105.5(4) . . . . ?
O50 Cs2 F2 P1 -62.40(15) . . . . ?
O50 Cs2 F5 P1 53.66(17) . . . . ?
O50 Cs2 F6 P1 179.9(2) . . . . ?
O50 Cs2 O18 C18 -168.4(2) . . . . ?
O50 Cs2 O18 C48 -33.4(2) . . . . ?
O50 Cs2 O53 C52 26.0(3) . . . . ?
O50 Cs2 O53 C54 158.1(4) . . . . ?
O50 Cs2 O56 C55 1.9(9) . . . . ?
O50 Cs2 O56 C57 -151.2(7) . . . . ?
O50 Cs2 O80 C81 140.6(16) . . . . ?
O50 Cs2 C6 O6 -171.5(2) . . . . ?
O50 Cs2 C6 C1 76.7(3) . . . . ?
O50 Cs2 C6 C5 -55.4(4) . . . . ?
O50 Cs2 C22 C21 -47.5(2) . . . . ?
O50 Cs2 C22 C23 -168.6(2) . . . . ?
O50 Cs2 C22 C27 70.2(2) . . . . ?
O50 Cs2 C23 C22 12.4(2) . . . . ?
O50 Cs2 C23 C24 138.9(2) . . . . ?
O50 Cs2 C24 C23 -50.7(2) . . . . ?
O50 Cs2 C24 C25 70.1(3) . . . . ?
O50 Cs2 C24 C28 -171.4(2) . . . . ?
O50 Cs2 C25 O25 125.4(3) . . . . ?
O50 Cs2 C25 C24 -123.1(2) . . . . ?
O50 Cs2 C25 C26 3.6(3) . . . . ?
O50 Cs2 C26 C25 -176.8(2) . . . . ?
O50 Cs2 C26 C27 -53.6(2) . . . . ?
O50 Cs2 C27 O27 4.3(2) . . . . ?
O50 Cs2 C27 C22 -108.6(2) . . . . ?
O50 Cs2 C27 C26 126.3(2) . . . . ?
O50 Cs2 C33 O6 -179.09(18) . . . . ?
O50 Cs2 C48 O18 133.7(3) . . . . ?
O50 Cs2 C48 C49 15.38(19) . . . . ?
O50 Cs2 C52 O53 -144.3(4) . . . . ?
O50 Cs2 C52 C51 -18.4(2) . . . . ?
O50 Cs2 C54 O53 -18.6(3) . . . . ?
O50 Cs2 C54 C55 -142.9(6) . . . . ?
O50 Cs2 C54 C55A -171.2(7) . . . . ?
O50 C51 C52 Cs2 26.5(3) . . . . ?
O50 C51 C52 O53 65.4(5) . . . . ?
O53 Cs2 P1 Cs1 163.29(9) . . . . ?
O53 Cs2 P1 F1 -12.96(17) . . . . ?
O53 Cs2 P1 F2 166.38(17) . . . . ?
O53 Cs2 P1 F3 99.4(2) . . . . ?
O53 Cs2 P1 F4 -136.8(2) . . . . ?
O53 Cs2 P1 F5 -84.03(18) . . . . ?
O53 Cs2 P1 F6 45.5(2) . . . . ?
O53 Cs2 F2 Cs1 145.4(4) . . . . ?
O53 Cs2 F2 P1 -22.5(3) . . . . ?
O53 Cs2 F5 P1 112.24(16) . . . . ?
O53 Cs2 F6 P1 -143.00(18) . . . . ?
O53 Cs2 O6 C6 -167.5(2) . . . . ?
O53 Cs2 O6 C33 70.0(3) . . . . ?
O53 Cs2 O18 C18 167.6(2) . . . . ?
O53 Cs2 O18 C48 -57.4(2) . . . . ?
O53 Cs2 O50 C49 150.3(3) . . . . ?
O53 Cs2 O50 C51 8.1(3) . . . . ?
O53 Cs2 O56 C55 -4.8(8) . . . . ?
O53 Cs2 O56 C57 -157.9(8) . . . . ?
O53 Cs2 O80 C81 -170.6(17) . . . . ?
O53 Cs2 C6 O6 17.4(3) . . . . ?
O53 Cs2 C6 C1 -94.3(3) . . . . ?
O53 Cs2 C6 C5 133.6(2) . . . . ?
O53 Cs2 C22 C21 -101.2(2) . . . . ?
O53 Cs2 C22 C23 137.8(2) . . . . ?
O53 Cs2 C22 C27 16.6(2) . . . . ?
O53 Cs2 C23 C22 -48.7(2) . . . . ?
O53 Cs2 C23 C24 77.9(2) . . . . ?
O53 Cs2 C24 C23 -112.9(2) . . . . ?
O53 Cs2 C24 C25 8.0(3) . . . . ?
O53 Cs2 C24 C28 126.4(2) . . . . ?
O53 Cs2 C25 O25 75.9(3) . . . . ?
O53 Cs2 C25 C24 -172.6(2) . . . . ?
O53 Cs2 C25 C26 -45.9(2) . . . . ?
O53 Cs2 C26 C25 132.2(3) . . . . ?
O53 Cs2 C26 C27 -104.6(2) . . . . ?
O53 Cs2 C27 O27 -50.9(2) . . . . ?
O53 Cs2 C27 C22 -163.8(2) . . . . ?
O53 Cs2 C27 C26 71.2(2) . . . . ?
O53 Cs2 C33 O6 -121.2(2) . . . . ?
O53 Cs2 C48 O18 124.9(2) . . . . ?
O53 Cs2 C48 C49 6.6(2) . . . . ?
O53 Cs2 C52 C51 125.9(5) . . . . ?
O53 Cs2 C54 C55 -124.3(8) . . . . ?
O53 Cs2 C54 C55A -152.6(8) . . . . ?
O53 C54 C55 O56 -63.1(12) . . . . ?
O53 C54 C55A O56A 47.2(15) . . . . ?
O56 Cs2 P1 Cs1 -119.11(17) . . . . ?
O56 Cs2 P1 F1 64.6(2) . . . . ?
O56 Cs2 P1 F2 -116.0(2) . . . . ?
O56 Cs2 P1 F3 177.0(2) . . . . ?
O56 Cs2 P1 F4 -59.2(3) . . . . ?
O56 Cs2 P1 F5 -6.4(2) . . . . ?
O56 Cs2 P1 F6 123.1(3) . . . . ?
O56 Cs2 F2 Cs1 -99.4(5) . . . . ?
O56 Cs2 F2 P1 92.7(2) . . . . ?
O56 Cs2 F5 P1 175.24(17) . . . . ?
O56 Cs2 F6 P1 -83.4(3) . . . . ?
O56 Cs2 O6 C6 -157.5(3) . . . . ?
O56 Cs2 O6 C33 79.9(3) . . . . ?
O56 Cs2 O18 C18 120.8(3) . . . . ?
O56 Cs2 O18 C48 -104.3(3) . . . . ?
O56 Cs2 O50 C49 143.6(3) . . . . ?
O56 Cs2 O50 C51 1.3(3) . . . . ?
O56 Cs2 O53 C52 -161.8(4) . . . . ?
O56 Cs2 O53 C54 -29.6(3) . . . . ?
O56 Cs2 O80 C81 -110.8(17) . . . . ?
O56 Cs2 C6 O6 21.0(2) . . . . ?
O56 Cs2 C6 C1 -90.7(2) . . . . ?
O56 Cs2 C6 C5 137.2(3) . . . . ?
O56 Cs2 C22 C21 -157.1(3) . . . . ?
O56 Cs2 C22 C23 81.9(2) . . . . ?
O56 Cs2 C22 C27 -39.4(2) . . . . ?
O56 Cs2 C23 C22 -101.0(2) . . . . ?
O56 Cs2 C23 C24 25.6(3) . . . . ?
O56 Cs2 C24 C23 -153.6(3) . . . . ?
O56 Cs2 C24 C25 -32.7(3) . . . . ?
O56 Cs2 C24 C28 85.7(3) . . . . ?
O56 Cs2 C25 O25 30.0(3) . . . . ?
O56 Cs2 C25 C24 141.5(3) . . . . ?
O56 Cs2 C25 C26 -91.8(3) . . . . ?
O56 Cs2 C26 C25 74.8(3) . . . . ?
O56 Cs2 C26 C27 -162.1(3) . . . . ?
O56 Cs2 C27 O27 -106.4(3) . . . . ?
O56 Cs2 C27 C22 140.7(2) . . . . ?
O56 Cs2 C27 C26 15.7(2) . . . . ?
O56 Cs2 C33 O6 -91.5(3) . . . . ?
O56 Cs2 C48 O18 104.6(3) . . . . ?
O56 Cs2 C48 C49 -13.7(3) . . . . ?
O56 Cs2 C52 O53 15.5(3) . . . . ?
O56 Cs2 C52 C51 141.3(3) . . . . ?
O56 Cs2 C54 O53 140.3(5) . . . . ?
O56 Cs2 C54 C55 16.1(6) . . . . ?
O56 Cs2 C54 C55A -12.3(7) . . . . ?
O56 C57 C58 O25 -84.8(9) . . . . ?
O56 C57 C58 C57A 81.7(15) . . . . ?
O56A C57A C58 O25 -75.4(13) . . . . ?
O56A C57A C58 C57 -93.3(13) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C7 -175.1(3) . . . . ?
C2 C1 C6 Cs2 -126.5(3) . . . . ?
C2 C1 C6 O6 178.6(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C1 C28 C24 104.7(4) . . . . ?
C2 C1 C28 C32 -21.4(5) . . . . ?
C2 C3 C4 O4 177.4(3) . . . . ?
C2 C3 C4 C5 -2.7(5) . . . . ?
C2 C3 C7 C8 -105.4(4) . . . . ?
C2 C3 C7 C29 19.2(5) . . . . ?
C3 C4 C5 C6 1.8(5) . . . . ?
C3 C7 C8 Cs1 -48.0(4) . . . . ?
C3 C7 C8 C9 45.5(4) . . . . ?
C3 C7 C8 C13 -139.0(3) . . . . ?
C4 O4 C37 Cs1 125.7(3) . . . . ?
C4 O4 C37 C38 -164.1(3) . . . . ?
C4 C3 C7 C8 78.2(4) . . . . ?
C4 C3 C7 C29 -157.2(3) . . . . ?
C4 C5 C6 Cs2 123.3(3) . . . . ?
C4 C5 C6 O6 -179.9(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C6 O6 C33 Cs2 -116.9(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C6 C1 C28 C24 -77.8(4) . . . . ?
C6 C1 C28 C32 156.2(3) . . . . ?
C7 C3 C4 O4 -6.0(5) . . . . ?
C7 C3 C4 C5 174.0(3) . . . . ?
C7 C8 C9 Cs1 -115.9(3) . . . . ?
C7 C8 C9 C10 173.4(3) . . . . ?
C7 C8 C13 Cs1 114.8(3) . . . . ?
C7 C8 C13 O13 6.3(5) . . . . ?
C7 C8 C13 C12 -173.6(3) . . . . ?
C8 C9 C10 Cs1 70.7(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C8 C9 C10 C14 -174.4(3) . . . . ?
C9 C8 C13 Cs1 -69.5(3) . . . . ?
C9 C8 C13 O13 -178.1(3) . . . . ?
C9 C8 C13 C12 2.0(5) . . . . ?
C9 C10 C11 Cs1 70.9(3) . . . . ?
C9 C10 C11 O11 -171.5(3) . . . . ?
C9 C10 C11 C12 3.8(5) . . . . ?
C9 C10 C14 C15 -50.3(4) . . . . ?
C9 C10 C14 C30 77.3(4) . . . . ?
C10 C11 C12 Cs1 68.4(3) . . . . ?
C10 C11 C12 C13 -4.1(6) . . . . ?
C10 C14 C15 C16 109.0(4) . . . . ?
C10 C14 C15 C20 -73.8(4) . . . . ?
C11 O11 C47 C46 76.5(5) . . . . ?
C11 C10 C14 C15 136.2(3) . . . . ?
C11 C10 C14 C30 -96.2(4) . . . . ?
C11 C12 C13 Cs1 73.8(3) . . . . ?
C11 C12 C13 O13 -178.9(4) . . . . ?
C11 C12 C13 C8 1.0(6) . . . . ?
C12 Cs1 P1 Cs2 4.19(14) . . . . ?
C12 Cs1 P1 F1 -179.63(19) . . . . ?
C12 Cs1 P1 F2 1.1(2) . . . . ?
C12 Cs1 P1 F3 114.64(19) . . . . ?
C12 Cs1 P1 F4 -120.3(2) . . . . ?
C12 Cs1 P1 F5 -63.5(2) . . . . ?
C12 Cs1 P1 F6 59.2(2) . . . . ?
C12 Cs1 F2 Cs2 12.8(5) . . . . ?
C12 Cs1 F2 P1 -179.35(12) . . . . ?
C12 Cs1 F3 P1 -108.67(19) . . . . ?
C12 Cs1 F4 P1 103.2(2) . . . . ?
C12 Cs1 O4 C4 96.3(2) . . . . ?
C12 Cs1 O4 C37 -135.6(2) . . . . ?
C12 Cs1 O20 C20 -100.9(2) . . . . ?
C12 Cs1 O20 C35 138.7(2) . . . . ?
C12 Cs1 O39 C38 79.1(3) . . . . ?
C12 Cs1 O39 C40 -68.9(3) . . . . ?
C12 Cs1 O42 C41 143.3(3) . . . . ?
C12 Cs1 O42 C43 -92.3(3) . . . . ?
C12 Cs1 O45 C44 90.2(3) . . . . ?
C12 Cs1 O45 C46 -70.9(3) . . . . ?
C12 Cs1 C8 C7 -148.2(3) . . . . ?
C12 Cs1 C8 C9 92.2(2) . . . . ?
C12 Cs1 C8 C13 -29.9(2) . . . . ?
C12 Cs1 C9 C8 -63.6(2) . . . . ?
C12 Cs1 C9 C10 63.8(2) . . . . ?
C12 Cs1 C10 C9 -91.9(2) . . . . ?
C12 Cs1 C10 C11 28.7(2) . . . . ?
C12 Cs1 C10 C14 148.6(3) . . . . ?
C12 Cs1 C11 O11 120.1(4) . . . . ?
C12 Cs1 C11 C10 -126.2(3) . . . . ?
C12 Cs1 C13 O13 -121.1(4) . . . . ?
C12 Cs1 C13 C8 123.7(3) . . . . ?
C12 Cs1 C20 O20 77.1(2) . . . . ?
C12 Cs1 C20 C15 -32.1(2) . . . . ?
C12 Cs1 C20 C19 -163.6(2) . . . . ?
C12 Cs1 C35 O20 -41.6(2) . . . . ?
C12 Cs1 C37 O4 44.7(2) . . . . ?
C12 Cs1 C37 C38 -71.2(2) . . . . ?
C12 Cs1 C41 O42 -35.1(2) . . . . ?
C12 Cs1 C41 C40 82.5(2) . . . . ?
C13 Cs1 P1 Cs2 30.92(9) . . . . ?
C13 Cs1 P1 F1 -152.90(16) . . . . ?
C13 Cs1 P1 F2 27.78(17) . . . . ?
C13 Cs1 P1 F3 141.36(17) . . . . ?
C13 Cs1 P1 F4 -93.5(2) . . . . ?
C13 Cs1 P1 F5 -36.75(19) . . . . ?
C13 Cs1 P1 F6 85.94(17) . . . . ?
C13 Cs1 F2 Cs2 33.2(4) . . . . ?
C13 Cs1 F2 P1 -159.03(13) . . . . ?
C13 Cs1 F3 P1 -62.3(2) . . . . ?
C13 Cs1 F4 P1 107.95(18) . . . . ?
C13 Cs1 O4 C4 95.9(2) . . . . ?
C13 Cs1 O4 C37 -136.0(2) . . . . ?
C13 Cs1 O20 C20 -83.8(2) . . . . ?
C13 Cs1 O20 C35 155.8(2) . . . . ?
C13 Cs1 O39 C38 61.6(3) . . . . ?
C13 Cs1 O39 C40 -86.4(3) . . . . ?
C13 Cs1 O42 C41 121.7(3) . . . . ?
C13 Cs1 O42 C43 -113.9(3) . . . . ?
C13 Cs1 O45 C44 82.3(3) . . . . ?
C13 Cs1 O45 C46 -78.8(3) . . . . ?
C13 Cs1 C8 C7 -118.3(4) . . . . ?
C13 Cs1 C8 C9 122.1(3) . . . . ?
C13 Cs1 C9 C8 -31.2(2) . . . . ?
C13 Cs1 C9 C10 96.1(2) . . . . ?
C13 Cs1 C10 C9 -60.0(2) . . . . ?
C13 Cs1 C10 C11 60.6(2) . . . . ?
C13 Cs1 C10 C14 -179.5(3) . . . . ?
C13 Cs1 C11 O11 150.8(3) . . . . ?
C13 Cs1 C11 C10 -95.4(2) . . . . ?
C13 Cs1 C11 C12 30.8(2) . . . . ?
C13 Cs1 C12 C11 -122.3(3) . . . . ?
C13 Cs1 C20 O20 97.8(2) . . . . ?
C13 Cs1 C20 C15 -11.5(2) . . . . ?
C13 Cs1 C20 C19 -142.9(2) . . . . ?
C13 Cs1 C35 O20 -27.1(2) . . . . ?
C13 Cs1 C37 O4 38.8(2) . . . . ?
C13 Cs1 C37 C38 -77.1(2) . . . . ?
C13 Cs1 C41 O42 -57.0(2) . . . . ?
C13 Cs1 C41 C40 60.7(2) . . . . ?
C13 C8 C9 Cs1 68.5(3) . . . . ?
C13 C8 C9 C10 -2.2(5) . . . . ?
C14 C10 C11 Cs1 -115.4(3) . . . . ?
C14 C10 C11 O11 2.3(5) . . . . ?
C14 C10 C11 C12 177.6(3) . . . . ?
C14 C15 C16 C17 179.2(3) . . . . ?
C14 C15 C20 Cs1 57.6(3) . . . . ?
C14 C15 C20 O20 0.9(5) . . . . ?
C14 C15 C20 C19 179.2(3) . . . . ?
C15 C16 C17 C18 2.2(5) . . . . ?
C15 C16 C17 C21 -174.3(3) . . . . ?
C16 C15 C20 Cs1 -125.0(3) . . . . ?
C16 C15 C20 O20 178.3(3) . . . . ?
C16 C15 C20 C19 -3.4(5) . . . . ?
C16 C17 C18 O18 175.5(3) . . . . ?
C16 C17 C18 C19 -5.2(5) . . . . ?
C16 C17 C21 C22 -99.5(4) . . . . ?
C16 C17 C21 C31 28.3(5) . . . . ?
C17 C18 C19 C20 3.8(5) . . . . ?
C17 C21 C22 Cs2 -54.5(3) . . . . ?
C17 C21 C22 C23 36.2(4) . . . . ?
C17 C21 C22 C27 -145.7(3) . . . . ?
C18 O18 C48 Cs2 133.5(4) . . . . ?
C18 O18 C48 C49 -160.2(3) . . . . ?
C18 C17 C21 C22 83.9(4) . . . . ?
C18 C17 C21 C31 -148.2(3) . . . . ?
C18 C19 C20 Cs1 123.6(3) . . . . ?
C18 C19 C20 O20 178.9(3) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C20 O20 C35 Cs1 -112.8(3) . . . . ?
C20 C15 C16 C17 1.9(5) . . . . ?
C21 C17 C18 O18 -7.6(5) . . . . ?
C21 C17 C18 C19 171.7(3) . . . . ?
C21 C22 C23 Cs2 -110.9(3) . . . . ?
C21 C22 C23 C24 177.1(3) . . . . ?
C21 C22 C27 Cs2 111.9(3) . . . . ?
C21 C22 C27 O27 2.5(5) . . . . ?
C21 C22 C27 C26 -177.5(3) . . . . ?
C22 Cs2 P1 Cs1 25.59(7) . . . . ?
C22 Cs2 P1 F1 -150.66(15) . . . . ?
C22 Cs2 P1 F2 28.68(16) . . . . ?
C22 Cs2 P1 F3 -38.33(19) . . . . ?
C22 Cs2 P1 F4 85.54(19) . . . . ?
C22 Cs2 P1 F5 138.27(17) . . . . ?
C22 Cs2 P1 F6 -92.2(2) . . . . ?
C22 Cs2 F2 Cs1 13.4(4) . . . . ?
C22 Cs2 F2 P1 -154.44(14) . . . . ?
C22 Cs2 F5 P1 -53.5(2) . . . . ?
C22 Cs2 F6 P1 98.46(19) . . . . ?
C22 Cs2 O6 C6 -58.8(2) . . . . ?
C22 Cs2 O6 C33 178.7(2) . . . . ?
C22 Cs2 O18 C18 69.8(2) . . . . ?
C22 Cs2 O18 C48 -155.3(3) . . . . ?
C22 Cs2 O50 C49 43.7(3) . . . . ?
C22 Cs2 O50 C51 -98.6(3) . . . . ?
C22 Cs2 O53 C52 106.7(3) . . . . ?
C22 Cs2 O53 C54 -121.1(3) . . . . ?
C22 Cs2 O56 C55 95.8(8) . . . . ?
C22 Cs2 O56 C57 -57.3(7) . . . . ?
C22 Cs2 O80 C81 -106.5(13) . . . . ?
C22 Cs2 C6 O6 120.5(2) . . . . ?
C22 Cs2 C6 C1 8.8(2) . . . . ?
C22 Cs2 C6 C5 -123.4(2) . . . . ?
C22 Cs2 C23 C24 126.6(3) . . . . ?
C22 Cs2 C24 C23 -28.5(2) . . . . ?
C22 Cs2 C24 C25 92.4(3) . . . . ?
C22 Cs2 C24 C28 -149.2(3) . . . . ?
C22 Cs2 C25 O25 -175.4(4) . . . . ?
C22 Cs2 C25 C24 -63.9(2) . . . . ?
C22 Cs2 C25 C26 62.8(2) . . . . ?
C22 Cs2 C26 C25 -93.6(3) . . . . ?
C22 Cs2 C26 C27 29.5(2) . . . . ?
C22 Cs2 C27 O27 112.9(3) . . . . ?
C22 Cs2 C27 C26 -125.0(3) . . . . ?
C22 Cs2 C33 O6 -1.4(3) . . . . ?
C22 Cs2 C48 O18 21.0(2) . . . . ?
C22 Cs2 C48 C49 -97.3(2) . . . . ?
C22 Cs2 C52 O53 -78.9(3) . . . . ?
C22 Cs2 C52 C51 46.9(3) . . . . ?
C22 Cs2 C54 O53 64.4(3) . . . . ?
C22 Cs2 C54 C55 -59.9(6) . . . . ?
C22 Cs2 C54 C55A -88.2(7) . . . . ?
C22 C23 C24 Cs2 71.5(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C22 C23 C24 C28 -176.2(3) . . . . ?
C23 Cs2 P1 Cs1 2.68(7) . . . . ?
C23 Cs2 P1 F1 -173.58(15) . . . . ?
C23 Cs2 P1 F2 5.76(16) . . . . ?
C23 Cs2 P1 F3 -61.25(19) . . . . ?
C23 Cs2 P1 F4 62.62(19) . . . . ?
C23 Cs2 P1 F5 115.36(17) . . . . ?
C23 Cs2 P1 F6 -115.1(2) . . . . ?
C23 Cs2 F2 Cs1 -6.7(4) . . . . ?
C23 Cs2 F2 P1 -174.53(15) . . . . ?
C23 Cs2 F5 P1 -73.90(17) . . . . ?
C23 Cs2 F6 P1 73.5(2) . . . . ?
C23 Cs2 O6 C6 -54.0(2) . . . . ?
C23 Cs2 O6 C33 -176.6(2) . . . . ?
C23 Cs2 O18 C18 50.5(2) . . . . ?
C23 Cs2 O18 C48 -174.6(2) . . . . ?
C23 Cs2 O50 C49 39.0(3) . . . . ?
C23 Cs2 O50 C51 -103.3(3) . . . . ?
C23 Cs2 O53 C52 123.9(3) . . . . ?
C23 Cs2 O53 C54 -104.0(3) . . . . ?
C23 Cs2 O56 C55 118.1(8) . . . . ?
C23 Cs2 O56 C57 -35.0(7) . . . . ?
C23 Cs2 O80 C81 -57.1(17) . . . . ?
C23 Cs2 C6 O6 118.2(2) . . . . ?
C23 Cs2 C6 C1 6.5(2) . . . . ?
C23 Cs2 C6 C5 -125.6(3) . . . . ?
C23 Cs2 C22 C21 121.1(3) . . . . ?
C23 Cs2 C22 C27 -121.2(3) . . . . ?
C23 Cs2 C24 C25 120.9(4) . . . . ?
C23 Cs2 C24 C28 -120.7(4) . . . . ?
C23 Cs2 C25 O25 -143.3(4) . . . . ?
C23 Cs2 C25 C24 -31.8(2) . . . . ?
C23 Cs2 C25 C26 94.9(3) . . . . ?
C23 Cs2 C26 C25 -61.2(2) . . . . ?
C23 Cs2 C26 C27 62.0(2) . . . . ?
C23 Cs2 C27 O27 144.2(3) . . . . ?
C23 Cs2 C27 C22 31.29(19) . . . . ?
C23 Cs2 C27 C26 -93.8(3) . . . . ?
C23 Cs2 C33 O6 3.3(2) . . . . ?
C23 Cs2 C48 O18 5.1(2) . . . . ?
C23 Cs2 C48 C49 -113.2(2) . . . . ?
C23 Cs2 C52 O53 -68.1(3) . . . . ?
C23 Cs2 C52 C51 57.7(3) . . . . ?
C23 Cs2 C54 O53 87.4(3) . . . . ?
C23 Cs2 C54 C55 -36.9(7) . . . . ?
C23 Cs2 C54 C55A -65.2(7) . . . . ?
C23 C22 C27 Cs2 -69.9(3) . . . . ?
C23 C22 C27 O27 -179.3(3) . . . . ?
C23 C22 C27 C26 0.7(5) . . . . ?
C23 C24 C25 Cs2 69.8(3) . . . . ?
C23 C24 C25 O25 -173.9(3) . . . . ?
C23 C24 C25 C26 3.0(6) . . . . ?
C23 C24 C28 C1 -43.0(5) . . . . ?
C23 C24 C28 C32 85.5(4) . . . . ?
C24 Cs2 P1 Cs1 -19.61(8) . . . . ?
C24 Cs2 P1 F1 164.13(16) . . . . ?
C24 Cs2 P1 F2 -16.53(16) . . . . ?
C24 Cs2 P1 F3 -83.54(19) . . . . ?
C24 Cs2 P1 F4 40.33(19) . . . . ?
C24 Cs2 P1 F5 93.07(17) . . . . ?
C24 Cs2 P1 F6 -137.4(2) . . . . ?
C24 Cs2 F2 Cs1 -26.7(4) . . . . ?
C24 Cs2 F2 P1 165.45(14) . . . . ?
C24 Cs2 F5 P1 -99.26(16) . . . . ?
C24 Cs2 F6 P1 54.5(2) . . . . ?
C24 Cs2 O6 C6 -71.9(2) . . . . ?
C24 Cs2 O6 C33 165.6(3) . . . . ?
C24 Cs2 O18 C18 53.5(2) . . . . ?
C24 Cs2 O18 C48 -171.5(2) . . . . ?
C24 Cs2 O50 C49 57.8(3) . . . . ?
C24 Cs2 O50 C51 -84.5(3) . . . . ?
C24 Cs2 O53 C52 147.8(3) . . . . ?
C24 Cs2 O53 C54 -80.0(3) . . . . ?
C24 Cs2 O56 C55 127.9(8) . . . . ?
C24 Cs2 O56 C57 -25.1(7) . . . . ?
C24 Cs2 O80 C81 -67.7(16) . . . . ?
C24 Cs2 C6 O6 93.2(2) . . . . ?
C24 Cs2 C6 C1 -18.6(2) . . . . ?
C24 Cs2 C6 C5 -150.7(3) . . . . ?
C24 Cs2 C22 C21 149.7(3) . . . . ?
C24 Cs2 C22 C23 28.64(19) . . . . ?
C24 Cs2 C22 C27 -92.6(2) . . . . ?
C24 Cs2 C23 C22 -126.6(3) . . . . ?
C24 Cs2 C25 O25 -111.5(4) . . . . ?
C24 Cs2 C25 C26 126.7(4) . . . . ?
C24 Cs2 C26 C25 -28.5(2) . . . . ?
C24 Cs2 C26 C27 94.7(3) . . . . ?
C24 Cs2 C27 O27 176.3(3) . . . . ?
C24 Cs2 C27 C22 63.4(2) . . . . ?
C24 Cs2 C27 C26 -61.6(2) . . . . ?
C24 Cs2 C33 O6 -12.1(2) . . . . ?
C24 Cs2 C48 O18 9.2(3) . . . . ?
C24 Cs2 C48 C49 -109.1(2) . . . . ?
C24 Cs2 C52 O53 -39.1(4) . . . . ?
C24 Cs2 C52 C51 86.8(3) . . . . ?
C24 Cs2 C54 O53 107.0(3) . . . . ?
C24 Cs2 C54 C55 -17.3(6) . . . . ?
C24 Cs2 C54 C55A -45.6(7) . . . . ?
C24 C25 C26 Cs2 66.2(4) . . . . ?
C24 C25 C26 C27 -3.4(6) . . . . ?
C25 O25 C58 C57 84.1(6) . . . . ?
C25 O25 C58 C57A 74.7(10) . . . . ?
C25 C24 C28 C1 141.7(4) . . . . ?
C25 C24 C28 C32 -89.8(4) . . . . ?
C25 C26 C27 Cs2 71.0(4) . . . . ?
C25 C26 C27 O27 -178.5(4) . . . . ?
C25 C26 C27 C22 1.5(6) . . . . ?
C27 Cs2 P1 Cs1 34.78(10) . . . . ?
C27 Cs2 P1 F1 -141.47(16) . . . . ?
C27 Cs2 P1 F2 37.86(17) . . . . ?
C27 Cs2 P1 F3 -29.1(2) . . . . ?
C27 Cs2 P1 F4 94.7(2) . . . . ?
C27 Cs2 P1 F5 147.46(18) . . . . ?
C27 Cs2 P1 F6 -83.0(2) . . . . ?
C27 Cs2 F2 Cs1 15.6(4) . . . . ?
C27 Cs2 F2 P1 -152.24(13) . . . . ?
C27 Cs2 F5 P1 -57.2(3) . . . . ?
C27 Cs2 F6 P1 117.71(18) . . . . ?
C27 Cs2 O6 C6 -80.3(2) . . . . ?
C27 Cs2 O6 C33 157.2(2) . . . . ?
C27 Cs2 O18 C18 92.4(2) . . . . ?
C27 Cs2 O18 C48 -132.7(2) . . . . ?
C27 Cs2 O50 C49 65.0(3) . . . . ?
C27 Cs2 O50 C51 -77.3(3) . . . . ?
C27 Cs2 O53 C52 113.0(3) . . . . ?
C27 Cs2 O53 C54 -114.8(3) . . . . ?
C27 Cs2 O56 C55 81.6(8) . . . . ?
C27 Cs2 O56 C57 -71.5(7) . . . . ?
C27 Cs2 O80 C81 -133.7(13) . . . . ?
C27 Cs2 C6 O6 102.4(2) . . . . ?
C27 Cs2 C6 C1 -9.3(2) . . . . ?
C27 Cs2 C6 C5 -141.5(2) . . . . ?
C27 Cs2 C22 C21 -117.7(3) . . . . ?
C27 Cs2 C22 C23 121.2(3) . . . . ?
C27 Cs2 C23 C22 -31.44(19) . . . . ?
C27 Cs2 C23 C24 95.1(2) . . . . ?
C27 Cs2 C24 C23 -60.8(2) . . . . ?
C27 Cs2 C24 C25 60.1(2) . . . . ?
C27 Cs2 C24 C28 178.5(3) . . . . ?
C27 Cs2 C25 O25 152.2(4) . . . . ?
C27 Cs2 C25 C24 -96.3(3) . . . . ?
C27 Cs2 C25 C26 30.5(2) . . . . ?
C27 Cs2 C26 C25 -123.2(4) . . . . ?
C27 Cs2 C33 O6 -26.1(3) . . . . ?
C27 Cs2 C48 O18 43.0(2) . . . . ?
C27 Cs2 C48 C49 -75.3(2) . . . . ?
C27 Cs2 C52 O53 -65.8(3) . . . . ?
C27 Cs2 C52 C51 60.1(3) . . . . ?
C27 Cs2 C54 O53 64.1(3) . . . . ?
C27 Cs2 C54 C55 -60.2(6) . . . . ?
C27 Cs2 C54 C55A -88.5(7) . . . . ?
C27 C22 C23 Cs2 71.0(3) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C28 C1 C2 C3 178.4(3) . . . . ?
C28 C1 C6 Cs2 55.8(3) . . . . ?
C28 C1 C6 O6 0.9(5) . . . . ?
C28 C1 C6 C5 -179.5(3) . . . . ?
C28 C24 C25 Cs2 -114.6(3) . . . . ?
C28 C24 C25 O25 1.7(5) . . . . ?
C28 C24 C25 C26 178.7(4) . . . . ?
C29 C7 C8 Cs1 -174.7(2) . . . . ?
C29 C7 C8 C9 -81.2(4) . . . . ?
C29 C7 C8 C13 94.3(4) . . . . ?
C30 C14 C15 C16 -15.5(5) . . . . ?
C30 C14 C15 C20 161.7(3) . . . . ?
C31 C21 C22 Cs2 175.8(2) . . . . ?
C31 C21 C22 C23 -93.5(4) . . . . ?
C31 C21 C22 C27 84.6(4) . . . . ?
C33 O6 C6 Cs2 113.3(3) . . . . ?
C33 O6 C6 C1 -157.6(3) . . . . ?
C33 O6 C6 C5 22.8(5) . . . . ?
C34 O13 C13 Cs1 78.0(4) . . . . ?
C34 O13 C13 C8 168.2(4) . . . . ?
C34 O13 C13 C12 -11.8(6) . . . . ?
C35 Cs1 P1 Cs2 -86.45(6) . . . . ?
C35 Cs1 P1 F1 89.73(16) . . . . ?
C35 Cs1 P1 F2 -89.58(16) . . . . ?
C35 Cs1 P1 F3 23.99(16) . . . . ?
C35 Cs1 P1 F4 149.10(19) . . . . ?
C35 Cs1 P1 F5 -154.11(17) . . . . ?
C35 Cs1 P1 F6 -31.43(16) . . . . ?
C35 Cs1 F2 Cs2 -81.6(4) . . . . ?
C35 Cs1 F2 P1 86.24(15) . . . . ?
C35 Cs1 F3 P1 -152.26(18) . . . . ?
C35 Cs1 F4 P1 -30.70(18) . . . . ?
C35 Cs1 O4 C4 -0.9(3) . . . . ?
C35 Cs1 O4 C37 127.2(2) . . . . ?
C35 Cs1 O20 C20 120.4(3) . . . . ?
C35 Cs1 O39 C38 -149.4(3) . . . . ?
C35 Cs1 O39 C40 62.6(4) . . . . ?
C35 Cs1 O42 C41 -123.6(2) . . . . ?
C35 Cs1 O42 C43 0.9(3) . . . . ?
C35 Cs1 O45 C44 -153.3(3) . . . . ?
C35 Cs1 O45 C46 45.6(3) . . . . ?
C35 Cs1 C8 C7 134.3(3) . . . . ?
C35 Cs1 C8 C9 14.7(2) . . . . ?
C35 Cs1 C8 C13 -107.4(2) . . . . ?
C35 Cs1 C9 C8 -166.3(2) . . . . ?
C35 Cs1 C9 C10 -39.0(2) . . . . ?
C35 Cs1 C10 C9 139.1(2) . . . . ?
C35 Cs1 C10 C11 -100.2(2) . . . . ?
C35 Cs1 C10 C14 19.7(2) . . . . ?
C35 Cs1 C11 O11 -39.0(3) . . . . ?
C35 Cs1 C11 C10 74.7(2) . . . . ?
C35 Cs1 C11 C12 -159.1(2) . . . . ?
C35 Cs1 C12 C11 20.8(2) . . . . ?
C35 Cs1 C12 C13 143.1(2) . . . . ?
C35 Cs1 C13 O13 -162.5(2) . . . . ?
C35 Cs1 C13 C8 82.3(2) . . . . ?
C35 Cs1 C13 C12 -41.4(2) . . . . ?
C35 Cs1 C20 O20 -33.94(19) . . . . ?
C35 Cs1 C20 C15 -143.2(3) . . . . ?
C35 Cs1 C20 C19 85.3(2) . . . . ?
C35 Cs1 C37 O4 -85.0(3) . . . . ?
C35 Cs1 C37 C38 159.1(2) . . . . ?
C35 Cs1 C41 O42 67.3(3) . . . . ?
C35 Cs1 C41 C40 -175.1(2) . . . . ?
C35 O20 C20 Cs1 106.1(3) . . . . ?
C35 O20 C20 C15 -160.3(3) . . . . ?
C35 O20 C20 C19 21.4(5) . . . . ?
C36 O27 C27 Cs2 87.3(4) . . . . ?
C36 O27 C27 C22 174.5(4) . . . . ?
C36 O27 C27 C26 -5.5(6) . . . . ?
C37 O4 C4 C3 151.2(3) . . . . ?
C37 O4 C4 C5 -28.8(5) . . . . ?
C38 O39 C40 C41 179.9(3) . . . . ?
C40 O39 C38 C37 -176.5(3) . . . . ?
C41 O42 C43 C44 -172.0(4) . . . . ?
C43 O42 C41 Cs1 -125.5(4) . . . . ?
C43 O42 C41 C40 165.9(4) . . . . ?
C44 O45 C46 C47 -80.5(5) . . . . ?
C46 O45 C44 C43 -159.4(4) . . . . ?
C47 O11 C11 Cs1 -59.9(4) . . . . ?
C47 O11 C11 C10 -152.0(3) . . . . ?
C47 O11 C11 C12 32.8(6) . . . . ?
C48 O18 C18 C17 146.9(3) . . . . ?
C48 O18 C18 C19 -32.4(5) . . . . ?
C49 O50 C51 C52 175.0(3) . . . . ?
C51 O50 C49 C48 178.5(3) . . . . ?
C52 O53 C54 Cs2 132.9(5) . . . . ?
C52 O53 C54 C55 -169.3(7) . . . . ?
C52 O53 C54 C55A 165.3(9) . . . . ?
C54 O53 C52 Cs2 -134.1(5) . . . . ?
C54 O53 C52 C51 167.0(5) . . . . ?
C55 O56 C57 C58 -73.7(12) . . . . ?
C55 C54 C55A O56A -14.4(11) . . . . ?
C55A O56A C57A C58 165.5(11) . . . . ?
C55A C54 C55 O56 65.7(19) . . . . ?
C57 O56 C55 C54 -166.0(8) . . . . ?
C57A O56A C55A C54 174.1(10) . . . . ?
C58 O25 C25 Cs2 -68.1(5) . . . . ?
C58 O25 C25 C24 -156.5(4) . . . . ?
C58 O25 C25 C26 26.6(7) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/dichloromethane'
####################################################################### 
# 
# 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_1-Ag2
_database_code_depnum_ccdc_archive 'CCDC 1042085'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_vrf_PLAT043_1-Ag2               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      42.55 Check 
RESPONSE: Structure contains disordered solvent moieties. No reasonable
model for these moieties could be build and they were removed from the
final structure refinement using solvent mask option in Olex2. 
(Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann,
H., J. Appl. Cryst., 42, 339-341.) The removed electron density of 96 
electrons equals appr. 2 acetone and 3 water molecules (84 electrons). 
C6 H18 O5 was added to UNIT.
;
_vrf_PLAT601_1-Ag2               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        124 Ang3  
RESPONSE: Structure contains disordered solvent moieties (acetone + water).
Residual electron density of 96 electrons were removed the refinement using
solvent mask option in Olex2.
;
_chemical_name_common            
;
disilver C-methyl tetramethoxy resorcinarene bis-crown-5 di(hexafluorophosphate)
;
_chemical_name_systematic        
'disilver C-methyl tetramethoxy resorcinarene bis-crown-5 di(hexafluorophosphate)'
_chemical_formula_moiety         'C52 H68 Ag2 O14, 2(F6 P)'
_chemical_formula_sum            'C53.50 H72.50 Ag2 F12 O15.25 P2'
_chemical_formula_weight         1465.29
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'clear, colorless, rod'
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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9517(4)
_cell_length_b                   16.9799(4)
_cell_length_c                   17.9735(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.634(2)
_cell_angle_gamma                90
_cell_volume                     5863.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.1905
_cell_measurement_theta_min      3.4708
_exptl_absorpt_coefficient_mu    6.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2990
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9992
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.359
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -80.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -71.00   27.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   61.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   20.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   45.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   80.00  176.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -      106.7406   61.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00  133.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -61.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega   45.00  167.00   1.0000    3.1200
omega____ theta____ kappa____ phi______ frames
    -      106.7406    0.0000 -120.0000 122
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0267750000
_diffrn_orient_matrix_UB_12      -0.0823523000
_diffrn_orient_matrix_UB_13      0.0298136000
_diffrn_orient_matrix_UB_21      -0.0730793000
_diffrn_orient_matrix_UB_22      -0.0219616000
_diffrn_orient_matrix_UB_23      0.0067521000
_diffrn_orient_matrix_UB_31      -0.0193874000
_diffrn_orient_matrix_UB_32      -0.0311910000
_diffrn_orient_matrix_UB_33      -0.0835342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4808
_reflns_number_total             5682
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.102
_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)+(0.1199P)²+4.6136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1770
_refine_special_details          'Solvent Mask Option in Olex2'
_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
 P1-F3 = P1-F4 = P1-F2 = P1-F5 = P1-F2A = P1-F5A
 1.57 with sigma of 0.02
 F5-F2 \\sim F4-F2 \\sim F4-F5 \\sim F3-F5 \\sim F4-F3 \\sim F5A-F2A
 with sigma of 0.02
3. Rigid bond restraints
 F2, F2A, F5, F5A, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F2 \\sim F2A \\sim F5 \\sim F5A \\sim F3: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: F2(0.3) F2A(0.2) F5(0.6) F5A(0.4)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C12(H12), C9(H9)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_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
Ag1 Ag 0.82578(2) 0.48536(2) 0.76386(2) 0.05135(16) Uani 1 1 d . . . . .
O6 O 1.08385(16) 0.5118(2) 0.60931(19) 0.0464(7) Uani 1 1 d . . . . .
O4 O 0.84338(16) 0.50334(19) 0.6191(2) 0.0451(7) Uani 1 1 d . . . . .
O13 O 0.70150(15) 0.3214(2) 0.61515(18) 0.0522(8) Uani 1 1 d . . . . .
O11 O 0.76930(15) 0.3216(2) 0.89567(17) 0.0461(7) Uani 1 1 d . . . . .
O39 O 0.76951(17) 0.5988(2) 0.7003(2) 0.0544(8) Uani 1 1 d . . . . .
O42 O 0.74758(18) 0.5436(2) 0.8376(2) 0.0559(8) Uani 1 1 d . . . . .
O45 O 0.6886(2) 0.4392(2) 0.9543(2) 0.0625(9) Uani 1 1 d . . . . .
C3 C 0.90376(19) 0.3863(3) 0.6101(2) 0.0387(8) Uani 1 1 d . . . . .
C2 C 0.9655(2) 0.3493(3) 0.6067(2) 0.0404(9) Uani 1 1 d . . . . .
H2 H 0.9666 0.2934 0.6050 0.048 Uiso 1 1 calc R . . . .
C1 C 1.0257(2) 0.3907(3) 0.6055(2) 0.0399(9) Uani 1 1 d . . . . .
C6 C 1.0233(2) 0.4717(3) 0.6083(2) 0.0408(9) Uani 1 1 d . . . . .
C5 C 0.9632(2) 0.5124(3) 0.6122(3) 0.0414(9) Uani 1 1 d . . . . .
H5 H 0.9625 0.5683 0.6141 0.050 Uiso 1 1 calc R . . . .
C4 C 0.9042(2) 0.4681(3) 0.6134(2) 0.0403(9) Uani 1 1 d . . . . .
C7 C 0.8363(2) 0.3422(3) 0.6069(2) 0.0420(9) Uani 1 1 d . . . . .
H7 H 0.7980 0.3715 0.5698 0.050 Uiso 1 1 calc R . . . .
C8 C 0.8182(2) 0.3405(3) 0.6837(3) 0.0416(9) Uani 1 1 d . . . . .
C13 C 0.7489(2) 0.3266(3) 0.6855(3) 0.0425(9) Uani 1 1 d . . . . .
C12 C 0.7314(2) 0.3214(3) 0.7551(3) 0.0448(10) Uani 1 1 d . . . . .
H12 H 0.6844 0.3129 0.7551 0.054 Uiso 1 1 calc R . . . .
C11 C 0.7823(2) 0.3287(3) 0.8245(2) 0.0413(9) Uani 1 1 d . . . . .
C10 C 0.8523(2) 0.3445(3) 0.8262(2) 0.0405(9) Uani 1 1 d . . . . .
C9 C 0.8678(2) 0.3491(3) 0.7552(2) 0.0406(9) Uani 1 1 d . . . . .
H9 H 0.9147 0.3586 0.7552 0.049 Uiso 1 1 calc R . . . .
C14 C 0.9090(2) 0.3487(3) 0.9031(2) 0.0414(9) Uani 1 1 d . . . . .
H14 H 0.8899 0.3810 0.9392 0.050 Uiso 1 1 calc R . . . .
C29 C 0.8363(2) 0.2589(3) 0.5752(3) 0.0475(10) Uani 1 1 d . . . . .
H29A H 0.8438 0.2611 0.5236 0.071 Uiso 1 1 calc GR . . . .
H29B H 0.7914 0.2338 0.5721 0.071 Uiso 1 1 calc GR . . . .
H29C H 0.8736 0.2283 0.6096 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.9235(2) 0.2666(3) 0.9387(3) 0.0503(11) Uani 1 1 d . . . . .
H30A H 0.8804 0.2444 0.9461 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.9584 0.2702 0.9887 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.9409 0.2324 0.9041 0.075 Uiso 1 1 calc GR . . . .
C33 C 1.0797(2) 0.5959(3) 0.5979(3) 0.0525(11) Uani 1 1 d . . . . .
H33A H 1.0684 0.6211 0.6422 0.079 Uiso 1 1 calc GR . . . .
H33B H 1.0433 0.6081 0.5506 0.079 Uiso 1 1 calc GR . . . .
H33C H 1.1245 0.6158 0.5933 0.079 Uiso 1 1 calc GR . . . .
C34 C 0.6297(2) 0.3168(5) 0.6138(3) 0.0717(18) Uani 1 1 d . . . . .
H34A H 0.6009 0.3209 0.5603 0.108 Uiso 1 1 calc GR . . . .
H34B H 0.6183 0.3600 0.6444 0.108 Uiso 1 1 calc GR . . . .
H34C H 0.6207 0.2663 0.6356 0.108 Uiso 1 1 calc GR . . . .
C37 C 0.8334(2) 0.5864(3) 0.6057(3) 0.0493(10) Uani 1 1 d . . . . .
H37A H 0.8329 0.5997 0.5519 0.059 Uiso 1 1 calc R . . . .
H37B H 0.8712 0.6166 0.6414 0.059 Uiso 1 1 calc R . . . .
C38 C 0.7634(2) 0.6049(3) 0.6204(3) 0.0536(11) Uani 1 1 d . . . . .
H38A H 0.7487 0.6589 0.6023 0.064 Uiso 1 1 calc R . . . .
H38B H 0.7278 0.5676 0.5915 0.064 Uiso 1 1 calc R . . . .
C40 C 0.7030(3) 0.6085(4) 0.7163(3) 0.0575(12) Uani 1 1 d . . . . .
H40A H 0.6726 0.5628 0.6966 0.069 Uiso 1 1 calc R . . . .
H40B H 0.6797 0.6568 0.6911 0.069 Uiso 1 1 calc R . . . .
C41 C 0.7170(3) 0.6147(3) 0.8025(3) 0.0567(12) Uani 1 1 d . . . . .
H41A H 0.7487 0.6594 0.8217 0.068 Uiso 1 1 calc R . . . .
H41B H 0.6728 0.6245 0.8161 0.068 Uiso 1 1 calc R . . . .
C43 C 0.7575(3) 0.5446(4) 0.9188(3) 0.0605(12) Uani 1 1 d . . . . .
H43A H 0.7727 0.5980 0.9383 0.073 Uiso 1 1 calc R . . . .
H43B H 0.7955 0.5076 0.9428 0.073 Uiso 1 1 calc R . . . .
C44 C 0.6930(3) 0.5224(4) 0.9447(4) 0.0599(13) Uani 1 1 d . . . . .
H44A H 0.6947 0.5491 0.9942 0.072 Uiso 1 1 calc R . . . .
H44B H 0.6508 0.5409 0.9057 0.072 Uiso 1 1 calc R . . . .
C46 C 0.6611(3) 0.3950(4) 0.8850(3) 0.0585(12) Uani 1 1 d . . . . .
H46A H 0.6703 0.4224 0.8402 0.070 Uiso 1 1 calc R . . . .
H46B H 0.6102 0.3881 0.8754 0.070 Uiso 1 1 calc R . . . .
C47 C 0.6974(2) 0.3167(3) 0.8977(3) 0.0487(10) Uani 1 1 d . . . . .
H47A H 0.6955 0.2955 0.9484 0.058 Uiso 1 1 calc R . . . .
H47B H 0.6723 0.2795 0.8573 0.058 Uiso 1 1 calc R . . . .
P1 P 1.0000 0.73866(12) 0.7500 0.0532(4) Uani 1 2 d DS T P . .
F2 F 1.0000 0.8281(6) 0.7500 0.213(14) Uani 0.6 2 d DS TU P A 1
F2A F 1.0428(11) 0.8218(9) 0.7445(16) 0.085(8) Uani 0.2 1 d D U . A 2
F3 F 1.0000 0.6463(3) 0.7500 0.102(2) Uani 1 2 d DS TU P A .
F4 F 0.97889(17) 0.7375(2) 0.65773(16) 0.0676(8) Uani 1 1 d D . . . .
F5 F 1.0772(3) 0.7421(7) 0.7513(6) 0.126(6) Uani 0.6 1 d D U . A 1
F5A F 1.0761(7) 0.7041(10) 0.7525(11) 0.102(6) Uani 0.4 1 d D U . A 2
P2 P 1.0000 0.11828(17) 0.7500 0.0816(7) Uani 1 2 d S T P . .
F7 F 0.9673(2) 0.1194(4) 0.6572(3) 0.1107(16) Uani 1 1 d . . . . .
F8 F 0.9465(2) 0.1836(3) 0.7592(3) 0.0949(13) Uani 1 1 d . . . . .
F9 F 0.9463(2) 0.0523(3) 0.7582(4) 0.1197(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O6 2.536(3) 2_756 ?
Ag1 O39 2.362(4) . ?
Ag1 O42 2.507(3) . ?
Ag1 C10 2.634(5) . ?
Ag1 C9 2.480(4) . ?
O6 Ag1 2.536(3) 2_756 ?
O6 C6 1.384(5) . ?
O6 C33 1.442(6) . ?
O4 C4 1.381(5) . ?
O4 C37 1.436(6) . ?
O13 C13 1.362(5) . ?
O13 C34 1.428(5) . ?
O11 C11 1.377(5) . ?
O11 C47 1.448(5) . ?
O39 C38 1.413(6) . ?
O39 C40 1.440(6) . ?
O42 C41 1.421(7) . ?
O42 C43 1.419(6) . ?
O45 C44 1.430(8) . ?
O45 C46 1.431(6) . ?
C3 C2 1.400(5) . ?
C3 C4 1.390(6) . ?
C3 C7 1.527(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.397(6) . ?
C1 C6 1.378(7) . ?
C1 C14 1.530(5) 2_756 ?
C6 C5 1.401(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.401(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.518(6) . ?
C7 C29 1.525(7) . ?
C8 C13 1.413(5) . ?
C8 C9 1.401(6) . ?
C13 C12 1.388(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(6) . ?
C11 C10 1.415(5) . ?
C10 C9 1.394(6) . ?
C10 C14 1.533(6) . ?
C9 H9 0.9500 . ?
C14 C1 1.530(5) 2_756 ?
C14 H14 1.0000 . ?
C14 C30 1.529(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.502(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.530(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.502(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
P1 F2 1.518(10) . ?
P1 F2A 1.667(12) 2_756 ?
P1 F2A 1.667(13) . ?
P1 F3 1.569(6) . ?
P1 F4 1.597(3) 2_756 ?
P1 F4 1.597(3) . ?
P1 F5 1.535(6) 2_756 ?
P1 F5 1.535(6) . ?
P1 F5A 1.618(11) . ?
P1 F5A 1.618(11) 2_756 ?
F2A F2A 1.77(4) 2_756 ?
P2 F7 1.620(5) . ?
P2 F7 1.620(5) 2_756 ?
P2 F8 1.578(5) . ?
P2 F8 1.578(5) 2_756 ?
P2 F9 1.584(5) 2_756 ?
P2 F9 1.584(5) . ?

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
O6 Ag1 C10 76.45(12) 2_756 . ?
O39 Ag1 O6 114.84(12) . 2_756 ?
O39 Ag1 O42 69.58(12) . . ?
O39 Ag1 C10 163.88(12) . . ?
O39 Ag1 C9 148.73(13) . . ?
O42 Ag1 O6 81.25(11) . 2_756 ?
O42 Ag1 C10 102.47(13) . . ?
C9 Ag1 O6 92.95(13) . 2_756 ?
C9 Ag1 O42 132.10(13) . . ?
C9 Ag1 C10 31.45(13) . . ?
C6 O6 Ag1 109.3(3) . 2_756 ?
C6 O6 C33 117.9(3) . . ?
C33 O6 Ag1 107.6(3) . 2_756 ?
C4 O4 C37 119.8(3) . . ?
C13 O13 C34 117.5(4) . . ?
C11 O11 C47 117.6(3) . . ?
C38 O39 Ag1 116.8(3) . . ?
C38 O39 C40 111.2(4) . . ?
C40 O39 Ag1 109.9(3) . . ?
C41 O42 Ag1 110.8(3) . . ?
C43 O42 Ag1 127.9(3) . . ?
C43 O42 C41 111.8(4) . . ?
C44 O45 C46 115.7(4) . . ?
C2 C3 C7 123.7(4) . . ?
C4 C3 C2 117.1(4) . . ?
C4 C3 C7 119.1(4) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 C3 123.0(4) . . ?
C1 C2 H2 118.5 . . ?
C2 C1 C14 121.7(4) . 2_756 ?
C6 C1 C2 117.6(4) . . ?
C6 C1 C14 120.7(4) . 2_756 ?
O6 C6 C5 120.9(4) . . ?
C1 C6 O6 116.9(4) . . ?
C1 C6 C5 122.3(4) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 H5 121.0 . . ?
O4 C4 C3 116.1(4) . . ?
O4 C4 C5 121.8(4) . . ?
C3 C4 C5 122.1(4) . . ?
C3 C7 H7 106.8 . . ?
C8 C7 C3 113.4(3) . . ?
C8 C7 H7 106.8 . . ?
C8 C7 C29 110.2(4) . . ?
C29 C7 C3 112.4(3) . . ?
C29 C7 H7 106.8 . . ?
C13 C8 C7 119.9(4) . . ?
C9 C8 C7 123.4(4) . . ?
C9 C8 C13 116.7(4) . . ?
O13 C13 C8 115.4(4) . . ?
O13 C13 C12 123.5(4) . . ?
C12 C13 C8 121.0(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
O11 C11 C12 123.6(4) . . ?
O11 C11 C10 115.3(4) . . ?
C12 C11 C10 121.0(4) . . ?
C11 C10 Ag1 94.5(3) . . ?
C11 C10 C14 120.8(4) . . ?
C9 C10 Ag1 68.2(3) . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 C14 122.1(3) . . ?
C14 C10 Ag1 110.9(3) . . ?
Ag1 C9 H9 101.0 . . ?
C8 C9 Ag1 89.3(3) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 Ag1 80.4(3) . . ?
C10 C9 C8 124.0(4) . . ?
C10 C9 H9 118.0 . . ?
C1 C14 C10 111.8(3) 2_756 . ?
C1 C14 H14 107.0 2_756 . ?
C10 C14 H14 107.0 . . ?
C30 C14 C1 113.4(4) . 2_756 ?
C30 C14 C10 110.2(4) . . ?
C30 C14 H14 107.0 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C37 H37A 110.7 . . ?
O4 C37 H37B 110.7 . . ?
O4 C37 C38 105.4(4) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
O39 C38 C37 109.3(4) . . ?
O39 C38 H38A 109.8 . . ?
O39 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
O39 C40 H40A 110.4 . . ?
O39 C40 H40B 110.4 . . ?
O39 C40 C41 106.8(4) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.4 . . ?
C41 C40 H40B 110.4 . . ?
O42 C41 C40 109.7(4) . . ?
O42 C41 H41A 109.7 . . ?
O42 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O42 C43 H43A 108.6 . . ?
O42 C43 H43B 108.6 . . ?
O42 C43 C44 114.5(5) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
O45 C44 C43 111.3(5) . . ?
O45 C44 H44A 109.4 . . ?
O45 C44 H44B 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O45 C46 H46A 110.5 . . ?
O45 C46 H46B 110.5 . . ?
O45 C46 C47 106.0(4) . . ?
H46A C46 H46B 108.7 . . ?
C47 C46 H46A 110.5 . . ?
C47 C46 H46B 110.5 . . ?
O11 C47 C46 112.7(4) . . ?
O11 C47 H47A 109.0 . . ?
O11 C47 H47B 109.0 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
F2 P1 F3 180.0 . . ?
F2 P1 F4 90.69(15) . . ?
F2 P1 F4 90.69(16) . 2_756 ?
F2 P1 F5 87.8(4) . 2_756 ?
F2 P1 F5 87.8(4) . . ?
F2A P1 F2A 64.2(15) . 2_756 ?
F3 P1 F2A 147.9(7) . 2_756 ?
F3 P1 F2A 147.9(7) . . ?
F3 P1 F4 89.31(16) . 2_756 ?
F3 P1 F4 89.31(16) . . ?
F3 P1 F5A 68.7(7) . . ?
F3 P1 F5A 68.7(7) . 2_756 ?
F4 P1 F2A 86.8(10) . . ?
F4 P1 F2A 94.4(10) . 2_756 ?
F4 P1 F2A 86.8(10) 2_756 2_756 ?
F4 P1 F2A 94.4(10) 2_756 . ?
F4 P1 F4 178.6(3) 2_756 . ?
F4 P1 F5A 89.1(7) 2_756 . ?
F4 P1 F5A 89.1(7) . 2_756 ?
F4 P1 F5A 90.4(7) . . ?
F4 P1 F5A 90.4(7) 2_756 2_756 ?
F5 P1 F3 92.2(4) 2_756 . ?
F5 P1 F3 92.2(4) . . ?
F5 P1 F4 89.9(4) 2_756 2_756 ?
F5 P1 F4 89.9(4) . . ?
F5 P1 F4 90.1(4) . 2_756 ?
F5 P1 F4 90.1(4) 2_756 . ?
F5 P1 F5 175.6(9) 2_756 . ?
F5A P1 F2A 79.4(7) 2_756 2_756 ?
F5A P1 F2A 142.9(13) . 2_756 ?
F5A P1 F2A 79.4(7) . . ?
F5A P1 F2A 142.9(13) 2_756 . ?
F5A P1 F5A 137.4(14) . 2_756 ?
P1 F2A F2A 57.9(7) . 2_756 ?
F7 P2 F7 178.7(5) 2_756 . ?
F8 P2 F7 90.2(3) . . ?
F8 P2 F7 88.8(3) 2_756 . ?
F8 P2 F7 88.8(3) . 2_756 ?
F8 P2 F7 90.2(3) 2_756 2_756 ?
F8 P2 F8 90.7(4) 2_756 . ?
F8 P2 F9 179.3(3) . 2_756 ?
F8 P2 F9 179.3(3) 2_756 . ?
F8 P2 F9 89.6(2) 2_756 2_756 ?
F8 P2 F9 89.6(2) . . ?
F9 P2 F7 90.6(3) . . ?
F9 P2 F7 90.6(3) 2_756 2_756 ?
F9 P2 F7 90.4(3) 2_756 . ?
F9 P2 F7 90.4(3) . 2_756 ?
F9 P2 F9 90.0(4) 2_756 . ?

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
Ag1 O6 C6 C1 -67.9(4) 2_756 . . . ?
Ag1 O6 C6 C5 110.4(4) 2_756 . . . ?
Ag1 O39 C38 C37 -47.2(5) . . . . ?
Ag1 O39 C40 C41 58.4(5) . . . . ?
Ag1 O42 C41 C40 34.7(5) . . . . ?
Ag1 O42 C43 C44 -134.6(4) . . . . ?
Ag1 C10 C9 C8 -82.6(4) . . . . ?
Ag1 C10 C14 C1 -53.1(4) . . . 2_756 ?
Ag1 C10 C14 C30 179.7(3) . . . . ?
O6 C6 C5 C4 -178.1(4) . . . . ?
O4 C37 C38 O39 70.7(5) . . . . ?
O13 C13 C12 C11 -178.8(5) . . . . ?
O11 C11 C10 Ag1 -114.6(4) . . . . ?
O11 C11 C10 C9 177.7(4) . . . . ?
O11 C11 C10 C14 3.0(6) . . . . ?
O39 C40 C41 O42 -62.5(6) . . . . ?
O42 C43 C44 O45 87.7(6) . . . . ?
O45 C46 C47 O11 -72.5(5) . . . . ?
C3 C2 C1 C6 0.3(6) . . . . ?
C3 C2 C1 C14 -176.3(4) . . . 2_756 ?
C3 C7 C8 C13 158.7(4) . . . . ?
C3 C7 C8 C9 -23.8(6) . . . . ?
C2 C3 C4 O4 -178.1(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C7 C8 108.3(5) . . . . ?
C2 C3 C7 C29 -17.6(6) . . . . ?
C2 C1 C6 O6 178.2(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C1 C6 C5 C4 0.1(7) . . . . ?
C6 C5 C4 O4 178.3(4) . . . . ?
C6 C5 C4 C3 -0.5(7) . . . . ?
C4 O4 C37 C38 -177.5(4) . . . . ?
C4 C3 C2 C1 -0.7(6) . . . . ?
C4 C3 C7 C8 -74.7(5) . . . . ?
C4 C3 C7 C29 159.5(4) . . . . ?
C7 C3 C2 C1 176.4(4) . . . . ?
C7 C3 C4 O4 4.6(6) . . . . ?
C7 C3 C4 C5 -176.5(4) . . . . ?
C7 C8 C13 O13 -4.7(6) . . . . ?
C7 C8 C13 C12 177.3(4) . . . . ?
C7 C8 C9 Ag1 104.8(4) . . . . ?
C7 C8 C9 C10 -177.3(4) . . . . ?
C8 C13 C12 C11 -1.0(7) . . . . ?
C13 C8 C9 Ag1 -77.7(4) . . . . ?
C13 C8 C9 C10 0.2(7) . . . . ?
C13 C12 C11 O11 -177.7(4) . . . . ?
C13 C12 C11 C10 2.4(7) . . . . ?
C12 C11 C10 Ag1 65.3(5) . . . . ?
C12 C11 C10 C9 -2.5(7) . . . . ?
C12 C11 C10 C14 -177.1(4) . . . . ?
C11 O11 C47 C46 -76.3(5) . . . . ?
C11 C10 C9 Ag1 83.8(4) . . . . ?
C11 C10 C9 C8 1.2(7) . . . . ?
C11 C10 C14 C1 -162.1(4) . . . 2_756 ?
C11 C10 C14 C30 70.8(5) . . . . ?
C9 C8 C13 O13 177.7(4) . . . . ?
C9 C8 C13 C12 -0.3(7) . . . . ?
C9 C10 C14 C1 23.5(6) . . . 2_756 ?
C9 C10 C14 C30 -103.6(5) . . . . ?
C14 C1 C6 O6 -5.0(6) 2_756 . . . ?
C14 C1 C6 C5 176.7(4) 2_756 . . . ?
C14 C10 C9 Ag1 -101.6(4) . . . . ?
C14 C10 C9 C8 175.8(4) . . . . ?
C29 C7 C8 C13 -74.3(5) . . . . ?
C29 C7 C8 C9 103.1(5) . . . . ?
C33 O6 C6 C1 168.8(4) . . . . ?
C33 O6 C6 C5 -12.9(6) . . . . ?
C34 O13 C13 C8 -172.7(5) . . . . ?
C34 O13 C13 C12 5.2(8) . . . . ?
C37 O4 C4 C3 -166.3(4) . . . . ?
C37 O4 C4 C5 14.8(6) . . . . ?
C38 O39 C40 C41 -170.6(4) . . . . ?
C40 O39 C38 C37 -174.6(4) . . . . ?
C41 O42 C43 C44 82.8(6) . . . . ?
C43 O42 C41 C40 -176.1(4) . . . . ?
C44 O45 C46 C47 147.6(4) . . . . ?
C46 O45 C44 C43 -80.7(6) . . . . ?
C47 O11 C11 C12 -8.5(7) . . . . ?
C47 O11 C11 C10 171.4(4) . . . . ?
F2 P1 F2A F2A -0.001(5) . . . 2_756 ?
F3 P1 F2A F2A 179.999(5) . . . 2_756 ?
F4 P1 F2A F2A 96.4(16) . . . 2_756 ?
F4 P1 F2A F2A -84.3(16) 2_756 . . 2_756 ?
F5 P1 F2A F2A 8(2) 2_756 . . 2_756 ?
F5 P1 F2A F2A -171(2) . . . 2_756 ?
F5A P1 F2A F2A -172.5(19) . . . 2_756 ?
F5A P1 F2A F2A 12(3) 2_756 . . 2_756 ?

_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 0.000 0.000 0.000 131.7 23.9 ?
2 0.000 0.000 0.500 131.7 23.9 ?
3 0.500 0.500 1.000 131.7 23.9 ?
4 0.500 0.500 0.500 131.7 23.9 ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/1-propanol'
####################################################################### 
# 
# 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_1-Ag1
_database_code_depnum_ccdc_archive 'CCDC 1042086'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_vrf_PLAT971_1-Ag1               
;
PROBLEM: Check Calcd Residual Density  0.41A From    F103       3.73 eA-3  
RESPONSE: Residual electron density is close to disordered CF3SO3 moiety,
which is located on a mirror plane.
;
_vrf_PLAT306_1-Ag1               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O203 Check 
RESPONSE: Hydrogen atoms for two water molecules (O203, O204) could not be 
located from the electron density.
;
_vrf_PLAT413_1-Ag1               
;
PROBLEM: Short Inter XH3 .. XHn     H29A   ..  H36D    ..       1.94 Ang.  
RESPONSE: Disordered -OCH3 moiety (C36) at close proximity to lower rim -CH3 
(C29).
;
_chemical_name_common            
'silver C-methyl tetramethoxy resorcinarene bis-crown-5 trifluoromethanesulfonate ethanol solvate hydrate'
_chemical_name_systematic        
'silver C-methyl tetramethoxy resorcinarene bis-crown-5 trifluoromethanesulfonate ethanol solvate hydrate'
_chemical_formula_moiety         
'C52 H70 Ag O15, 0.5(C2 H6 O), O, C F3 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C54 H76 Ag F3 O20 S'
_chemical_formula_weight         1242.08
_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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   21.0806(5)
_cell_length_b                   37.7868(8)
_cell_length_c                   14.1827(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11297.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10066
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.0860
_cell_measurement_theta_min      4.2000
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26573
_diffrn_reflns_theta_full        76.65
_diffrn_reflns_theta_max         76.65
_diffrn_reflns_theta_min         3.93
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00  -10.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7426  125.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega -112.00  -20.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7426  -37.0000 -180.0000 184

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00  108.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 134

#__ type_ start__ end____ width___ exp.time_
  4 omega   54.00   90.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00   91.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   96.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
  7 omega  102.00  166.00   0.5000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 128
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0127136000
_diffrn_orient_matrix_UB_12      -0.0355718000
_diffrn_orient_matrix_UB_13      -0.0497086000
_diffrn_orient_matrix_UB_21      -0.0222105000
_diffrn_orient_matrix_UB_22      0.0160043000
_diffrn_orient_matrix_UB_23      -0.0942107000
_diffrn_orient_matrix_UB_31      0.0683965000
_diffrn_orient_matrix_UB_32      0.0119674000
_diffrn_orient_matrix_UB_33      -0.0212396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9433
_reflns_number_total             11658
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         3.684
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         11658
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1776P)²+28.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.2731
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups,
  All F(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O102-O101
 2.2 with sigma of 0.02
 O101-O103
 2.2 with sigma of 0.02
 C202-C201
 1.54 with sigma of 0.02
 F105-F103
 2.2 with sigma of 0.02
 F103-F104
 2.2 with sigma of 0.02
 F104-C100
 1.37 with sigma of 0.02
 F103-C100
 1.37 with sigma of 0.02
 F105-C100
 1.37 with sigma of 0.02
 O206-H20A = O206-H20B
 0.84 with sigma of 0.02
 O200-C201
 1.43 with sigma of 0.02
 O200-H200
 0.84 with sigma of 0.02
 S111-O109
 1.43 with sigma of 0.02
 O108-O109
 2.2 with sigma of 0.02
 O109-O107
 2.2 with sigma of 0.02
 F109-C106
 1.37 with sigma of 0.02
 F110-C106
 1.37 with sigma of 0.02
 F111-F109
 2.2 with sigma of 0.02
 F111-F110
 2.2 with sigma of 0.02
 F111-C106
 1.37 with sigma of 0.02
 O205-H20H = O205-H20I
 0.84 with sigma of 0.02
 O27-C36 \\sim O27-C36A
 with sigma of 0.02
 O56-C55 \\sim O56-C55A
 with sigma of 0.02
 O53-C52 \\sim O53-C52A
 with sigma of 0.02
 O50-C51 \\sim O50-C51A
 with sigma of 0.02
 C52A-C51A \\sim C52-C51
 with sigma of 0.02
3. Rigid bond restraints
 C52A, C52, C51A, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C52A \\sim C52 \\sim C51A \\sim C51: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O204) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F104) \\sim Ueq, Uanis(F103) \\sim Ueq, Uanis(F105) \\sim Ueq: with sigma
of 5 and sigma for terminal atoms of 10
Uanis(C36A) = Uanis(C36)
Uanis(O101) = Uanis(O102) = Uanis(O103)
Uanis(C52A) = Uanis(C52)
Uanis(C201) = Uanis(C202)
Uanis(F104) = Uanis(F103) = Uanis(F105)
Uanis(O109) = Uanis(O107) = Uanis(O108)
Uanis(F109) = Uanis(F110) = Uanis(F111)
5. Others
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Fixed Sof: C51(0.6) H51A(0.6) H51B(0.6) C51A(0.4) H51C(0.4) H51D(0.4)
 C52(0.6) H52A(0.6) H52B(0.6) C52A(0.4) H52C(0.4) H52D(0.4) H54A(0.6) H54B(0.6)
 H54C(0.4) H54D(0.4) C55(0.4) H55A(0.4) H55B(0.4) C55A(0.6) H55C(0.6) H55D(0.6)
 C201(0.5) H20C(0.5) H20D(0.5) C202(0.5) H20E(0.5) H20F(0.5) H20G(0.5)
 F103(0.5) O101(0.5) F110(0.5) F111(0.5) O108(0.5)
6.a Rotating group:
 O206(H20A,H20B)
6.b Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
6.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C51(H51A,H51B), C51A(H51C,H51D), C52(H52A,H52B), C52A(H52C,
 H52D), C54(H54A,H54B), C54(H54C,H54D), C55(H55A,H55B), C55A(H55C,H55D),
 C57(H57A,H57B), C58(H58A,H58B), C201(H20C,H20D)
6.d Me refined with riding coordinates:
 C29(H29A,H29B,H29C)
6.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26)
6.f Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C36A(H36D,H36E,H36F), C202(H20E,H20F,H20G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.53561(2) 0.635910(10) -0.30760(3) 0.03608(17) Uani 1 d . . 1 . . .
O4 O 0.55899(19) 0.63835(9) -0.0095(2) 0.0314(8) Uani 1 d . . 1 . . .
O6 O 0.4347(2) 0.62654(9) 0.2751(2) 0.0329(8) Uani 1 d . . 1 . . .
O11 O 0.47107(18) 0.56768(10) -0.3911(2) 0.0323(8) Uani 1 d . . 1 . . .
O13 O 0.65292(18) 0.57252(12) -0.1795(3) 0.0359(8) Uani 1 d . . 1 . . .
O18 O 0.26683(18) 0.62848(11) 0.0830(3) 0.0348(8) Uani 1 d B . 1 . . .
O20 O 0.38737(19) 0.64059(9) -0.2063(3) 0.0311(8) Uani 1 d . . 1 . . .
O25 O 0.3544(2) 0.54859(11) 0.4209(2) 0.0378(9) Uani 1 d A . 1 . . .
O27 O 0.1699(2) 0.55661(18) 0.2191(3) 0.0623(15) Uani 1 d . . 1 . . .
O39 O 0.5892(2) 0.67255(10) -0.1918(2) 0.0352(8) Uani 1 d . . 1 . . .
O42 O 0.62016(19) 0.66958(11) -0.3832(3) 0.0371(8) Uani 1 d . . 1 . . .
O45 O 0.58002(19) 0.60710(10) -0.4780(2) 0.0348(8) Uani 1 d . . 1 . . .
O50 O 0.2098(3) 0.67468(18) 0.2194(4) 0.0725(17) Uani 1 d . . 1 . . .
O53 O 0.2282(3) 0.6651(2) 0.4299(4) 0.0756(19) Uani 1 d . . 1 . . .
O56 O 0.3197(4) 0.62595(16) 0.5634(4) 0.080(2) Uani 1 d . . 1 . . .
O206 O 0.4531(2) 0.65092(13) -0.4072(4) 0.0506(11) Uani 1 d . . 1 D . .
H20A H 0.4407 0.6745 -0.4024 0.076 Uiso 1 d . . 1 DGR . .
H20B H 0.4163 0.6379 -0.3959 0.076 Uiso 1 d . . 1 DGR . .
C1 C 0.4705(2) 0.57580(13) 0.1953(3) 0.0253(10) Uani 1 d . . 1 . . .
C2 C 0.5049(2) 0.56113(11) 0.1223(3) 0.0251(9) Uani 1 d . . 1 . . .
H2 H 0.5075 0.5361 0.1187 0.030 Uiso 1 calc . . 1 R . .
C3 C 0.5363(2) 0.58108(13) 0.0528(3) 0.0243(9) Uani 1 d . . 1 . . .
C4 C 0.5288(2) 0.61763(13) 0.0579(3) 0.0249(9) Uani 1 d . . 1 . . .
C5 C 0.4956(3) 0.63386(12) 0.1305(3) 0.0300(10) Uani 1 d . . 1 . . .
H5 H 0.4924 0.6589 0.1329 0.036 Uiso 1 calc . . 1 R . .
C6 C 0.4670(2) 0.61311(13) 0.1997(3) 0.0252(10) Uani 1 d . . 1 . . .
C7 C 0.5781(2) 0.56503(13) -0.0226(3) 0.0276(9) Uani 1 d . . 1 . . .
H7 H 0.6187 0.5787 -0.0224 0.033 Uiso 1 calc . . 1 R . .
C8 C 0.5498(2) 0.56881(12) -0.1206(3) 0.0254(9) Uani 1 d . . 1 . . .
C9 C 0.4843(2) 0.56826(12) -0.1365(3) 0.0250(9) Uani 1 d . . 1 . . .
H9 H 0.4569 0.5670 -0.0835 0.030 Uiso 1 calc . . 1 R . .
C10 C 0.4574(2) 0.56951(12) -0.2261(3) 0.0236(9) Uani 1 d . . 1 . . .
C11 C 0.4990(3) 0.57004(13) -0.3041(3) 0.0264(10) Uani 1 d . . 1 . . .
C12 C 0.5652(3) 0.57226(14) -0.2903(3) 0.0306(10) Uani 1 d . . 1 . . .
H12 H 0.5929 0.5745 -0.3428 0.037 Uiso 1 calc . . 1 R . .
C13 C 0.5896(3) 0.57116(13) -0.1984(3) 0.0274(10) Uani 1 d . . 1 . . .
C14 C 0.3856(2) 0.56831(12) -0.2397(3) 0.0263(9) Uani 1 d . . 1 . . .
H14 H 0.3753 0.5832 -0.2961 0.032 Uiso 1 calc . . 1 R . .
C15 C 0.3513(2) 0.58430(13) -0.1561(3) 0.0262(9) Uani 1 d . . 1 . . .
C16 C 0.3161(2) 0.56451(13) -0.0929(3) 0.0281(9) Uani 1 d . . 1 . . .
H16 H 0.3120 0.5398 -0.1040 0.034 Uiso 1 calc . . 1 R . .
C17 C 0.2860(2) 0.57887(14) -0.0130(3) 0.0292(10) Uani 1 d . . 1 . . .
C18 C 0.2947(2) 0.61512(14) 0.0032(3) 0.0292(10) Uani 1 d . . 1 . . .
C19 C 0.3288(3) 0.63622(13) -0.0595(4) 0.0300(10) Uani 1 d . . 1 . . .
H19 H 0.3338 0.6608 -0.0474 0.036 Uiso 1 calc . . 1 R . .
C20 C 0.3556(2) 0.62128(12) -0.1396(3) 0.0262(9) Uani 1 d . . 1 . . .
C21 C 0.2443(3) 0.55795(16) 0.0539(3) 0.0349(11) Uani 1 d A . 1 . . .
H21 H 0.2038 0.5715 0.0609 0.042 Uiso 1 calc . . 1 R . .
C22 C 0.2737(3) 0.55502(14) 0.1522(3) 0.0330(11) Uani 1 d . . 1 . . .
C23 C 0.3391(2) 0.55416(13) 0.1661(3) 0.0274(9) Uani 1 d A . 1 . . .
H23 H 0.3661 0.5543 0.1125 0.033 Uiso 1 calc . . 1 R . .
C24 C 0.3664(2) 0.55307(12) 0.2553(3) 0.0269(9) Uani 1 d . . 1 . . .
C25 C 0.3259(3) 0.55141(15) 0.3331(3) 0.0347(11) Uani 1 d A . 1 . . .
C26 C 0.2603(3) 0.55171(19) 0.3220(4) 0.0430(14) Uani 1 d . . 1 . . .
H26 H 0.2331 0.5501 0.3752 0.052 Uiso 1 calc A . 1 R . .
C27 C 0.2353(3) 0.55440(18) 0.2311(4) 0.0404(13) Uani 1 d A . 1 . . .
C28 C 0.4377(2) 0.55416(12) 0.2708(3) 0.0261(9) Uani 1 d A . 1 . . .
H28 H 0.4449 0.5668 0.3319 0.031 Uiso 1 calc . . 1 R . .
C29 C 0.5953(3) 0.52611(16) -0.0051(4) 0.0432(14) Uani 1 d . . 1 . . .
H29A H 0.6181 0.5240 0.0548 0.065 Uiso 1 calc . . 1 R . .
H29B H 0.6222 0.5175 -0.0565 0.065 Uiso 1 calc . . 1 R . .
H29C H 0.5564 0.5119 -0.0024 0.065 Uiso 1 calc . . 1 R . .
C30 C 0.3651(3) 0.53029(13) -0.2623(3) 0.0325(10) Uani 1 d . . 1 . . .
H30A H 0.3848 0.5227 -0.3216 0.049 Uiso 1 calc . . 1 GR . .
H30B H 0.3188 0.5293 -0.2686 0.049 Uiso 1 calc . . 1 GR . .
H30C H 0.3786 0.5145 -0.2112 0.049 Uiso 1 calc . . 1 GR . .
C31 C 0.2266(3) 0.52091(18) 0.0184(4) 0.0446(14) Uani 1 d . . 1 . . .
H31A H 0.2085 0.5227 -0.0451 0.067 Uiso 1 calc A . 1 GR . .
H31B H 0.1954 0.5103 0.0611 0.067 Uiso 1 calc . . 1 GR . .
H31C H 0.2647 0.5061 0.0165 0.067 Uiso 1 calc . . 1 GR . .
C32 C 0.4649(3) 0.51694(15) 0.2826(4) 0.0382(13) Uani 1 d . . 1 . . .
H32A H 0.4530 0.5024 0.2281 0.057 Uiso 1 calc A . 1 GR . .
H32B H 0.4478 0.5062 0.3402 0.057 Uiso 1 calc . . 1 GR . .
H32C H 0.5112 0.5183 0.2870 0.057 Uiso 1 calc . . 1 GR . .
C33 C 0.4423(3) 0.66372(14) 0.2935(4) 0.0405(13) Uani 1 d . . 1 . . .
H33A H 0.4209 0.6698 0.3527 0.061 Uiso 1 calc . . 1 GR . .
H33B H 0.4236 0.6774 0.2418 0.061 Uiso 1 calc . . 1 GR . .
H33C H 0.4876 0.6693 0.2987 0.061 Uiso 1 calc . . 1 GR . .
C34 C 0.6960(3) 0.5743(3) -0.2565(5) 0.059(2) Uani 1 d . . 1 . . .
H34A H 0.7396 0.5729 -0.2327 0.089 Uiso 1 calc . . 1 GR . .
H34B H 0.6901 0.5967 -0.2901 0.089 Uiso 1 calc . . 1 GR . .
H34C H 0.6881 0.5545 -0.2996 0.089 Uiso 1 calc . . 1 GR . .
C35 C 0.3794(3) 0.67831(15) -0.2015(4) 0.0396(13) Uani 1 d . . 1 . . .
H35A H 0.3988 0.6872 -0.1433 0.059 Uiso 1 calc . . 1 GR . .
H35B H 0.3341 0.6841 -0.2017 0.059 Uiso 1 calc . . 1 GR . .
H35C H 0.4000 0.6894 -0.2560 0.059 Uiso 1 calc . . 1 GR . .
C36 C 0.1434(5) 0.5865(3) 0.2561(8) 0.054(3) Uani 0.658(16) d A 1 1 . . .
H36A H 0.1538 0.5881 0.3233 0.081 Uiso 0.658(16) calc A 1 1 GR . .
H36B H 0.0973 0.5856 0.2483 0.081 Uiso 0.658(16) calc A 1 1 GR . .
H36C H 0.1602 0.6073 0.2232 0.081 Uiso 0.658(16) calc A 1 1 GR . .
C36A C 0.1331(9) 0.5702(8) 0.2844(14) 0.054(3) Uani 0.342(16) d A 2 1 . . .
H36D H 0.1220 0.5518 0.3302 0.081 Uiso 0.342(16) calc A 2 1 GR . .
H36E H 0.0944 0.5794 0.2551 0.081 Uiso 0.342(16) calc A 2 1 GR . .
H36F H 0.1555 0.5894 0.3165 0.081 Uiso 0.342(16) calc A 2 1 GR . .
C37 C 0.5164(3) 0.65847(14) -0.0674(3) 0.0310(10) Uani 1 d . . 1 . . .
H37A H 0.4828 0.6691 -0.0276 0.037 Uiso 1 calc . . 1 R . .
H37B H 0.4958 0.6427 -0.1140 0.037 Uiso 1 calc . . 1 R . .
C38 C 0.5522(3) 0.68709(14) -0.1176(4) 0.0353(11) Uani 1 d . . 1 . . .
H38A H 0.5220 0.7046 -0.1437 0.042 Uiso 1 calc . . 1 R . .
H38B H 0.5803 0.6995 -0.0724 0.042 Uiso 1 calc . . 1 R . .
C40 C 0.6245(3) 0.69991(16) -0.2393(4) 0.0463(15) Uani 1 d . . 1 . . .
H40A H 0.6528 0.7120 -0.1939 0.056 Uiso 1 calc . . 1 R . .
H40B H 0.5950 0.7177 -0.2659 0.056 Uiso 1 calc . . 1 R . .
C41 C 0.6626(3) 0.6839(2) -0.3157(4) 0.0469(15) Uani 1 d . . 1 . . .
H41A H 0.6898 0.7021 -0.3454 0.056 Uiso 1 calc . . 1 R . .
H41B H 0.6902 0.6651 -0.2900 0.056 Uiso 1 calc . . 1 R . .
C43 C 0.6515(3) 0.65547(17) -0.4640(4) 0.0396(12) Uani 1 d . . 1 . . .
H43A H 0.6837 0.6379 -0.4443 0.048 Uiso 1 calc . . 1 R . .
H43B H 0.6734 0.6747 -0.4987 0.048 Uiso 1 calc . . 1 R . .
C44 C 0.6030(3) 0.63821(15) -0.5266(4) 0.0389(12) Uani 1 d . . 1 . . .
H44A H 0.5676 0.6547 -0.5391 0.047 Uiso 1 calc . . 1 R . .
H44B H 0.6224 0.6315 -0.5875 0.047 Uiso 1 calc . . 1 R . .
C46 C 0.5313(3) 0.58983(16) -0.5287(4) 0.0367(12) Uani 1 d . . 1 . . .
H46A H 0.5475 0.5819 -0.5908 0.044 Uiso 1 calc . . 1 R . .
H46B H 0.4956 0.6064 -0.5396 0.044 Uiso 1 calc . . 1 R . .
C47 C 0.5083(3) 0.55802(14) -0.4723(3) 0.0336(11) Uani 1 d . . 1 . . .
H47A H 0.4825 0.5427 -0.5138 0.040 Uiso 1 calc . . 1 R . .
H47B H 0.5455 0.5441 -0.4512 0.040 Uiso 1 calc . . 1 R . .
C48 C 0.2986(4) 0.6563(3) 0.1296(6) 0.077(3) Uani 1 d . . 1 . . .
H48A H 0.2936 0.6786 0.0938 0.093 Uiso 1 calc B . 1 R . .
H48B H 0.3444 0.6509 0.1346 0.093 Uiso 1 calc . . 1 R . .
C49 C 0.2699(3) 0.6601(3) 0.2268(5) 0.080(3) Uani 1 d B . 1 . . .
H49A H 0.2672 0.6366 0.2575 0.096 Uiso 1 calc . . 1 R . .
H49B H 0.2971 0.6755 0.2661 0.096 Uiso 1 calc . . 1 R . .
C51 C 0.1786(6) 0.6925(5) 0.2903(8) 0.060(3) Uani 0.60 d B 1 1 . U .
H51A H 0.1349 0.6972 0.2676 0.072 Uiso 0.60 calc B 1 1 R . .
H51B H 0.1995 0.7158 0.2973 0.072 Uiso 0.60 calc B 1 1 R . .
C51A C 0.1699(8) 0.6719(6) 0.2917(12) 0.052(4) Uani 0.40 d B 2 1 . U .
H51C H 0.1616 0.6464 0.3014 0.062 Uiso 0.40 calc B 2 1 R . .
H51D H 0.1292 0.6827 0.2717 0.062 Uiso 0.40 calc B 2 1 R . .
C52 C 0.1731(7) 0.6769(5) 0.3860(11) 0.065(5) Uani 0.60 d B 1 1 . U .
H52A H 0.1533 0.6949 0.4275 0.078 Uiso 0.60 calc B 1 1 R . .
H52B H 0.1433 0.6567 0.3822 0.078 Uiso 0.60 calc B 1 1 R . .
C52A C 0.1859(14) 0.6871(7) 0.3848(17) 0.065(5) Uani 0.40 d B 2 1 . U .
H52C H 0.2049 0.7109 0.3767 0.078 Uiso 0.40 calc B 2 1 R . .
H52D H 0.1469 0.6896 0.4233 0.078 Uiso 0.40 calc B 2 1 R . .
C54 C 0.2289(5) 0.6650(3) 0.5285(6) 0.072(2) Uani 1 d B . 1 . . .
H54A H 0.2140 0.6884 0.5511 0.086 Uiso 0.60 calc C 1 1 R . .
H54B H 0.1984 0.6470 0.5511 0.086 Uiso 0.60 calc C 1 1 R . .
H54C H 0.1845 0.6665 0.5507 0.086 Uiso 0.40 calc C 2 1 R . .
H54D H 0.2507 0.6868 0.5498 0.086 Uiso 0.40 calc C 2 1 R . .
C55 C 0.2613(7) 0.6326(4) 0.5791(10) 0.041(3) Uani 0.40 d B 2 1 . . .
H55A H 0.2563 0.6360 0.6479 0.049 Uiso 0.40 calc B 2 1 R . .
H55B H 0.2369 0.6111 0.5620 0.049 Uiso 0.40 calc B 2 1 R . .
C55A C 0.2878(7) 0.6582(4) 0.5684(9) 0.072(4) Uani 0.60 d B 1 1 . . .
H55C H 0.2835 0.6636 0.6364 0.086 Uiso 0.60 calc B 1 1 R . .
H55D H 0.3171 0.6761 0.5421 0.086 Uiso 0.60 calc B 1 1 R . .
C57 C 0.3303(4) 0.60783(18) 0.4770(4) 0.0531(17) Uani 1 d B . 1 . . .
H57A H 0.3725 0.6141 0.4514 0.064 Uiso 1 calc . . 1 R . .
H57B H 0.2977 0.6147 0.4302 0.064 Uiso 1 calc . . 1 R . .
C58 C 0.3268(3) 0.56814(16) 0.4963(3) 0.0392(12) Uani 1 d . . 1 . . .
H58A H 0.3494 0.5627 0.5556 0.047 Uiso 1 calc B . 1 R . .
H58B H 0.2819 0.5610 0.5040 0.047 Uiso 1 calc . . 1 R . .
O200 O 0.3103(7) 0.2500 0.5092(12) 0.132(5) Uani 1 d . . 2 DS T P
H200 H 0.287(10) 0.2500 0.558(11) 0.158 Uiso 1 d . . 2 DRS T P
O203 O 0.2438(7) 0.2500 0.6702(12) 0.148(6) Uani 1 d . . 2 S T P
O204 O 0.2097(5) 0.2500 0.3934(12) 0.122(5) Uani 1 d . . 2 S TU P
C201 C 0.3800(8) 0.2502(18) 0.5090(13) 0.109(5) Uani 1 d D -1 1 D . .
H20C H 0.3957 0.2660 0.4584 0.131 Uiso 0.50 calc D -1 1 R . .
H20D H 0.3960 0.2260 0.4964 0.131 Uiso 0.50 calc D -1 1 R . .
C202 C 0.4049(12) 0.2632(6) 0.6058(17) 0.109(5) Uani 0.50 d D -1 1 D . .
H20E H 0.4026 0.2891 0.6084 0.164 Uiso 0.50 calc D -1 1 GR . .
H20F H 0.4490 0.2557 0.6140 0.164 Uiso 0.50 calc D -1 1 GR . .
H20G H 0.3788 0.2531 0.6563 0.164 Uiso 0.50 calc D -1 1 GR . .
S105 S 0.57584(15) 0.2500 0.9375(3) 0.0704(8) Uani 1 d . 1 2 S T P
F103 F 0.4751(9) 0.2107(4) 0.8715(12) 0.36(2) Uani 0.50 d . 1 1 D U .
F104 F 0.5060(7) 0.2500 0.7885(10) 0.36(2) Uani 1 d . 1 2 DS TU P
F105 F 0.4566(7) 0.2500 0.9613(12) 0.36(2) Uani 1 d . 1 2 DS TU P
O101 O 0.5925(11) 0.2893(5) 0.9390(13) 0.175(6) Uani 0.50 d . 1 1 D . .
O102 O 0.5609(8) 0.2500 1.0381(13) 0.175(6) Uani 1 d . 1 2 DS T P
O103 O 0.6166(8) 0.2500 0.8414(13) 0.175(6) Uani 1 d . 1 2 DS T P
C100 C 0.4960(4) 0.2500 0.8828(6) 0.0379(17) Uani 1 d . 1 2 DS T P
S111 S 0.4211(2) 0.7500 0.5406(3) 0.0891(11) Uani 1 d . 2 2 DS T P
F109 F 0.4169(7) 0.7500 0.3565(11) 0.152(4) Uani 1 d . 2 2 DS T P
F110 F 0.3533(10) 0.7143(4) 0.4259(17) 0.152(4) Uani 0.50 d . 2 1 D . .
F111 F 0.3264(8) 0.7700(4) 0.4168(16) 0.152(4) Uani 0.50 d . 2 1 D . .
H20H H 0.213(10) 0.2500 0.172(15) 0.182 Uiso 1 d . . 2 DRS T P
H20I H 0.235(15) 0.2500 0.272(4) 0.182 Uiso 1 d . . 2 DRS T P
O107 O 0.3712(6) 0.7500 0.6124(13) 0.173(5) Uani 1 d . 2 2 DS T P
O108 O 0.4528(10) 0.7101(7) 0.5158(17) 0.173(5) Uani 0.50 d . 2 1 D . .
O109 O 0.4722(6) 0.7500 0.6059(12) 0.173(5) Uani 1 d . 2 2 DS T P
C106 C 0.3779(8) 0.7500 0.4324(13) 0.111(6) Uani 1 d . 2 2 DS T P
O205 O 0.2415(6) 0.2500 0.2135(14) 0.122(5) Uani 1 d . . 2 DS T P


_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
Ag1 O39 2.427(4) . ?
Ag1 O42 2.439(4) . ?
Ag1 O206 2.312(5) . ?
Ag1 C11 2.606(5) . ?
Ag1 C12 2.497(5) . ?
O4 C4 1.390(6) . ?
O4 C37 1.435(6) . ?
O6 C6 1.366(6) . ?
O6 C33 1.438(6) . ?
O11 C11 1.370(5) . ?
O11 C47 1.441(6) . ?
O13 C13 1.363(6) . ?
O13 C34 1.422(7) . ?
O18 C18 1.370(6) . ?
O18 C48 1.410(8) . ?
O20 C20 1.370(6) . ?
O20 C35 1.437(6) . ?
O25 C25 1.386(6) . ?
O25 C58 1.424(7) . ?
O27 C27 1.390(7) . ?
O27 C36 1.365(12) . ?
O27 C36A 1.312(16) . ?
O39 C38 1.421(7) . ?
O39 C40 1.441(6) . ?
O42 C41 1.418(7) . ?
O42 C43 1.426(7) . ?
O45 C44 1.446(6) . ?
O45 C46 1.414(7) . ?
O50 C49 1.385(11) . ?
O50 C51 1.377(12) . ?
O50 C51A 1.330(14) . ?
O53 C52 1.391(14) . ?
O53 C52A 1.376(17) . ?
O53 C54 1.398(9) . ?
O56 C55 1.276(15) . ?
O56 C55A 1.393(14) . ?
O56 C57 1.421(8) . ?
O206 H20A 0.9322 . ?
O206 H20B 0.9302 . ?
C1 C2 1.380(7) . ?
C1 C6 1.413(7) . ?
C1 C28 1.515(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(7) . ?
C3 C4 1.392(7) . ?
C3 C7 1.513(6) . ?
C4 C5 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.519(6) . ?
C7 C29 1.535(7) . ?
C8 C9 1.398(7) . ?
C8 C13 1.388(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(6) . ?
C10 C11 1.412(7) . ?
C10 C14 1.528(7) . ?
C11 C12 1.412(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.515(6) . ?
C14 C30 1.534(6) . ?
C15 C16 1.383(7) . ?
C15 C20 1.419(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(7) . ?
C17 C18 1.401(7) . ?
C17 C21 1.516(7) . ?
C18 C19 1.395(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.530(7) . ?
C21 C31 1.533(8) . ?
C22 C23 1.393(8) . ?
C22 C27 1.381(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C24 C25 1.396(7) . ?
C24 C28 1.519(7) . ?
C25 C26 1.393(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(8) . ?
C28 H28 1.0000 . ?
C28 C32 1.528(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.500(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.477(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.503(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.523(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.513(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.485(16) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.48(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C55 1.578(18) . ?
C54 C55A 1.388(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.526(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O200 H200 0.85(2) . ?
O200 C201 1.470(16) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C201 C202 1.550(19) . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
S105 O101 1.53(2) 8_565 ?
S105 O101 1.53(2) . ?
S105 O102 1.460(19) . ?
S105 O103 1.611(19) . ?
S105 C100 1.853(9) . ?
F103 C100 1.556(15) . ?
F104 C100 1.354(14) . ?
F105 C100 1.390(16) . ?
C100 F103 1.556(15) 8_565 ?
S111 O107 1.464(15) . ?
S111 O108 1.69(3) . ?
S111 O108 1.69(3) 8_575 ?
S111 O109 1.421(13) . ?
S111 C106 1.78(2) . ?
F109 C106 1.354(15) . ?
F110 F111 0.83(3) 8_575 ?
F110 C106 1.447(16) . ?
F111 F110 0.83(3) 8_575 ?
F111 F111 1.51(3) 8_575 ?
F111 C106 1.342(16) . ?
C106 F110 1.447(16) 8_575 ?
C106 F111 1.342(16) 8_575 ?
O205 H20H 0.84(2) . ?
O205 H20I 0.84(2) . ?

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
O39 Ag1 O42 70.10(12) . . ?
O39 Ag1 C11 132.05(13) . . ?
O39 Ag1 C12 111.53(15) . . ?
O42 Ag1 C11 136.32(15) . . ?
O42 Ag1 C12 111.30(16) . . ?
O206 Ag1 O39 128.59(16) . . ?
O206 Ag1 O42 98.83(16) . . ?
O206 Ag1 C11 91.32(17) . . ?
O206 Ag1 C12 118.97(17) . . ?
C12 Ag1 C11 32.02(18) . . ?
C4 O4 C37 113.9(4) . . ?
C6 O6 C33 116.7(4) . . ?
C11 O11 C47 120.2(4) . . ?
C13 O13 C34 118.5(4) . . ?
C18 O18 C48 117.3(5) . . ?
C20 O20 C35 116.0(4) . . ?
C25 O25 C58 117.3(5) . . ?
C36 O27 C27 114.1(6) . . ?
C36A O27 C27 121.6(10) . . ?
C38 O39 Ag1 117.8(3) . . ?
C38 O39 C40 110.6(4) . . ?
C40 O39 Ag1 109.5(3) . . ?
C41 O42 Ag1 111.3(3) . . ?
C41 O42 C43 113.2(5) . . ?
C43 O42 Ag1 119.8(3) . . ?
C46 O45 C44 112.1(4) . . ?
C51 O50 C49 125.2(8) . . ?
C51A O50 C49 119.3(11) . . ?
C52 O53 C54 117.2(9) . . ?
C52A O53 C54 118.2(12) . . ?
C55 O56 C55A 49.7(10) . . ?
C55 O56 C57 113.3(9) . . ?
C55A O56 C57 122.7(7) . . ?
Ag1 O206 H20A 113.6 . . ?
Ag1 O206 H20B 113.1 . . ?
H20A O206 H20B 105.1 . . ?
C2 C1 C6 117.5(4) . . ?
C2 C1 C28 123.6(4) . . ?
C6 C1 C28 118.9(4) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.9(4) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C7 123.7(4) . . ?
C4 C3 C2 116.3(4) . . ?
C4 C3 C7 120.0(4) . . ?
O4 C4 C3 118.1(4) . . ?
C5 C4 O4 119.5(4) . . ?
C5 C4 C3 122.3(4) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(4) . . ?
C6 C5 H5 120.3 . . ?
O6 C6 C1 115.5(4) . . ?
O6 C6 C5 123.9(4) . . ?
C5 C6 C1 120.5(4) . . ?
C3 C7 H7 106.9 . . ?
C3 C7 C8 112.4(4) . . ?
C3 C7 C29 114.0(4) . . ?
C8 C7 H7 106.9 . . ?
C8 C7 C29 109.3(4) . . ?
C29 C7 H7 106.9 . . ?
C9 C8 C7 122.2(4) . . ?
C13 C8 C7 119.7(4) . . ?
C13 C8 C9 118.0(4) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.3(4) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C14 121.3(4) . . ?
C11 C10 C14 121.1(4) . . ?
O11 C11 Ag1 99.9(3) . . ?
O11 C11 C10 116.0(4) . . ?
O11 C11 C12 123.6(4) . . ?
C10 C11 Ag1 102.3(3) . . ?
C12 C11 Ag1 69.7(3) . . ?
C12 C11 C10 120.4(4) . . ?
Ag1 C12 H12 89.6 . . ?
C11 C12 Ag1 78.3(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 Ag1 102.2(3) . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
O13 C13 C8 116.0(4) . . ?
O13 C13 C12 122.7(4) . . ?
C8 C13 C12 121.3(5) . . ?
C10 C14 H14 107.4 . . ?
C10 C14 C30 109.5(4) . . ?
C15 C14 C10 111.2(4) . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C30 113.8(4) . . ?
C30 C14 H14 107.4 . . ?
C16 C15 C14 123.2(4) . . ?
C16 C15 C20 117.4(4) . . ?
C20 C15 C14 119.4(4) . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.7(5) . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C21 124.4(5) . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 C21 118.9(5) . . ?
O18 C18 C17 116.1(5) . . ?
O18 C18 C19 122.5(5) . . ?
C19 C18 C17 121.4(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
O20 C20 C15 116.2(4) . . ?
O20 C20 C19 123.2(4) . . ?
C19 C20 C15 120.6(4) . . ?
C17 C21 H21 107.0 . . ?
C17 C21 C22 111.9(4) . . ?
C17 C21 C31 114.3(4) . . ?
C22 C21 H21 107.0 . . ?
C22 C21 C31 109.4(5) . . ?
C31 C21 H21 107.0 . . ?
C23 C22 C21 122.1(5) . . ?
C27 C22 C21 120.1(5) . . ?
C27 C22 C23 117.7(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 117.8(5) . . ?
C23 C24 C28 122.8(4) . . ?
C25 C24 C28 119.5(4) . . ?
O25 C25 C24 116.7(5) . . ?
O25 C25 C26 122.1(5) . . ?
C26 C25 C24 121.2(5) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(5) . . ?
C27 C26 H26 120.7 . . ?
O27 C27 C26 119.4(5) . . ?
C22 C27 O27 118.7(5) . . ?
C22 C27 C26 121.9(5) . . ?
C1 C28 C24 111.3(4) . . ?
C1 C28 H28 106.7 . . ?
C1 C28 C32 113.8(4) . . ?
C24 C28 H28 106.7 . . ?
C24 C28 C32 111.2(4) . . ?
C32 C28 H28 106.7 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
O27 C36A H36D 109.5 . . ?
O27 C36A H36E 109.5 . . ?
O27 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O4 C37 H37A 109.7 . . ?
O4 C37 H37B 109.7 . . ?
O4 C37 C38 109.8(5) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
O39 C38 C37 110.5(4) . . ?
O39 C38 H38A 109.6 . . ?
O39 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O39 C40 H40A 109.8 . . ?
O39 C40 H40B 109.8 . . ?
O39 C40 C41 109.3(5) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
O42 C41 C40 108.0(5) . . ?
O42 C41 H41A 110.1 . . ?
O42 C41 H41B 110.1 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O42 C43 H43A 109.9 . . ?
O42 C43 H43B 109.9 . . ?
O42 C43 C44 108.7(5) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
O45 C44 C43 107.5(4) . . ?
O45 C44 H44A 110.2 . . ?
O45 C44 H44B 110.2 . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O45 C46 H46A 109.9 . . ?
O45 C46 H46B 109.9 . . ?
O45 C46 C47 109.1(4) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
O11 C47 C46 113.2(4) . . ?
O11 C47 H47A 108.9 . . ?
O11 C47 H47B 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.8 . . ?
O18 C48 H48A 110.1 . . ?
O18 C48 H48B 110.1 . . ?
O18 C48 C49 108.0(6) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
O50 C49 C48 109.6(8) . . ?
O50 C49 H49A 109.8 . . ?
O50 C49 H49B 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O50 C51 H51A 107.1 . . ?
O50 C51 H51B 107.1 . . ?
O50 C51 C52 120.8(15) . . ?
H51A C51 H51B 106.8 . . ?
C52 C51 H51A 107.1 . . ?
C52 C51 H51B 107.1 . . ?
O50 C51A H51C 107.1 . . ?
O50 C51A H51D 107.1 . . ?
O50 C51A C52A 121(2) . . ?
H51C C51A H51D 106.8 . . ?
C52A C51A H51C 107.1 . . ?
C52A C51A H51D 107.1 . . ?
O53 C52 C51 118.1(13) . . ?
O53 C52 H52A 107.8 . . ?
O53 C52 H52B 107.8 . . ?
C51 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
H52A C52 H52B 107.1 . . ?
O53 C52A C51A 109.2(17) . . ?
O53 C52A H52C 109.8 . . ?
O53 C52A H52D 109.8 . . ?
C51A C52A H52C 109.8 . . ?
C51A C52A H52D 109.8 . . ?
H52C C52A H52D 108.3 . . ?
O53 C54 H54A 108.6 . . ?
O53 C54 H54B 108.6 . . ?
O53 C54 H54C 107.9 . . ?
O53 C54 H54D 107.9 . . ?
O53 C54 C55 117.4(8) . . ?
H54A C54 H54B 107.6 . . ?
H54A C54 H54C 63.1 . . ?
H54A C54 H54D 46.2 . . ?
H54B C54 H54C 47.2 . . ?
H54B C54 H54D 140.8 . . ?
H54C C54 H54D 107.2 . . ?
C55 C54 H54A 133.1 . . ?
C55 C54 H54B 66.3 . . ?
C55 C54 H54C 107.9 . . ?
C55 C54 H54D 107.9 . . ?
C55A C54 O53 114.7(9) . . ?
C55A C54 H54A 108.6 . . ?
C55A C54 H54B 108.6 . . ?
C55A C54 H54C 136.6 . . ?
C55A C54 H54D 67.5 . . ?
O56 C55 C54 119.4(10) . . ?
O56 C55 H55A 107.5 . . ?
O56 C55 H55B 107.5 . . ?
C54 C55 H55A 107.5 . . ?
C54 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
O56 C55A H55C 106.0 . . ?
O56 C55A H55D 106.0 . . ?
C54 C55A O56 125.1(12) . . ?
C54 C55A H55C 106.0 . . ?
C54 C55A H55D 106.0 . . ?
H55C C55A H55D 106.3 . . ?
O56 C57 H57A 110.1 . . ?
O56 C57 H57B 110.1 . . ?
O56 C57 C58 108.1(5) . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
O25 C58 C57 110.8(5) . . ?
O25 C58 H58A 109.5 . . ?
O25 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C201 O200 H200 126(10) . . ?
O200 C201 H20C 109.7 . . ?
O200 C201 H20D 109.7 . . ?
O200 C201 C202 110(2) . . ?
H20C C201 H20D 108.2 . . ?
C202 C201 H20C 109.7 . . ?
C202 C201 H20D 109.7 . . ?
O101 S105 O101 153.4(18) 8_565 . ?
O101 S105 O103 83.6(7) 8_565 . ?
O101 S105 O103 83.6(7) . . ?
O101 S105 C100 102.4(9) 8_565 . ?
O101 S105 C100 102.4(9) . . ?
O102 S105 O101 92.1(7) . 8_565 ?
O102 S105 O101 92.1(7) . . ?
O102 S105 O103 160.2(9) . . ?
O102 S105 C100 102.3(8) . . ?
O103 S105 C100 97.5(7) . . ?
F103 C100 S105 107.5(8) . . ?
F103 C100 S105 107.5(8) 8_565 . ?
F103 C100 F103 144.9(16) 8_565 . ?
F104 C100 S105 105.8(9) . . ?
F104 C100 F103 86.7(7) . . ?
F104 C100 F103 86.7(7) . 8_565 ?
F104 C100 F105 152.2(12) . . ?
F105 C100 S105 102.0(8) . . ?
F105 C100 F103 85.0(7) . . ?
F105 C100 F103 85.0(7) . 8_565 ?
O107 S111 O108 115.5(9) . 8_575 ?
O107 S111 O108 115.5(9) . . ?
O107 S111 C106 103.4(9) . . ?
O108 S111 O108 126.8(16) 8_575 . ?
O108 S111 C106 91.3(9) . . ?
O108 S111 C106 91.3(9) 8_575 . ?
O109 S111 O107 95.3(9) . . ?
O109 S111 O108 80.5(8) . 8_575 ?
O109 S111 O108 80.5(8) . . ?
O109 S111 C106 161.3(9) . . ?
F111 F110 C106 65.9(16) 8_575 . ?
F110 F111 F111 135.5(18) 8_575 8_575 ?
F110 F111 C106 79.9(18) 8_575 . ?
C106 F111 F111 55.7(9) . 8_575 ?
F109 C106 S111 112.0(13) . . ?
F109 C106 F110 99.6(12) . . ?
F109 C106 F110 99.6(12) . 8_575 ?
F110 C106 S111 103.8(12) 8_575 . ?
F110 C106 S111 103.8(12) . . ?
F110 C106 F110 137(2) 8_575 . ?
F111 C106 S111 123.7(14) 8_575 . ?
F111 C106 S111 123.7(14) . . ?
F111 C106 F109 111.1(15) 8_575 . ?
F111 C106 F109 111.1(15) . . ?
F111 C106 F110 102.9(15) 8_575 8_575 ?
F111 C106 F110 102.9(15) . . ?
F111 C106 F111 68.7(17) . 8_575 ?
H20H O205 H20I 124(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O206 H20A O108 0.93 1.79 2.49(3) 129.1 1_554
O206 H20B O56 0.93 2.16 2.994(9) 147.9 1_554
C5 H5 F103 0.95 2.08 2.970(17) 156.3 4_656
C12 H12 O45 0.95 2.30 2.986(6) 128.9 .
C57 H57B O53 0.99 2.40 3.125(10) 129.2 .
O200 H200 O203 0.85(2) 1.83(4) 2.68(2) 174(25) .
O205 H20H O107 0.84(2) 1.97(10) 2.77(2) 161(29) 2_564
O205 H20I O204 0.84(2) 1.80(5) 2.64(3) 173(32) .

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
Ag1 O39 C38 C37 54.0(5) . . . . ?
Ag1 O39 C40 C41 -48.7(6) . . . . ?
Ag1 O42 C41 C40 -45.7(6) . . . . ?
Ag1 O42 C43 C44 40.6(6) . . . . ?
Ag1 C11 C12 C13 97.5(5) . . . . ?
Ag1 C12 C13 O13 -97.9(5) . . . . ?
Ag1 C12 C13 C8 81.7(5) . . . . ?
O4 C4 C5 C6 -178.0(4) . . . . ?
O4 C37 C38 O39 74.0(5) . . . . ?
O11 C11 C12 Ag1 88.6(4) . . . . ?
O11 C11 C12 C13 -173.9(5) . . . . ?
O18 C18 C19 C20 -179.5(4) . . . . ?
O18 C48 C49 O50 -72.0(12) . . . . ?
O25 C25 C26 C27 -179.6(6) . . . . ?
O39 Ag1 O42 C41 15.3(4) . . . . ?
O39 Ag1 O42 C43 150.5(4) . . . . ?
O39 Ag1 C11 O11 178.4(3) . . . . ?
O39 Ag1 C11 C10 58.8(4) . . . . ?
O39 Ag1 C11 C12 -59.3(3) . . . . ?
O39 Ag1 C12 C11 136.6(2) . . . . ?
O39 Ag1 C12 C13 18.8(4) . . . . ?
O39 C40 C41 O42 64.5(7) . . . . ?
O42 Ag1 O39 C38 145.3(4) . . . . ?
O42 Ag1 O39 C40 17.8(4) . . . . ?
O42 Ag1 C11 O11 -75.3(4) . . . . ?
O42 Ag1 C11 C10 165.1(3) . . . . ?
O42 Ag1 C11 C12 47.0(3) . . . . ?
O42 Ag1 C12 C11 -147.2(2) . . . . ?
O42 Ag1 C12 C13 95.0(3) . . . . ?
O42 C43 C44 O45 -68.6(6) . . . . ?
O45 C46 C47 O11 72.8(6) . . . . ?
O50 C51 C52 O53 52(2) . . . . ?
O50 C51A C52A O53 -78(3) . . . . ?
O53 C54 C55 O56 59.7(17) . . . . ?
O53 C54 C55A O56 -67.5(19) . . . . ?
O56 C57 C58 O25 -163.3(6) . . . . ?
O206 Ag1 O39 C38 59.9(4) . . . . ?
O206 Ag1 O39 C40 -67.6(5) . . . . ?
O206 Ag1 O42 C41 143.2(4) . . . . ?
O206 Ag1 O42 C43 -81.5(4) . . . . ?
O206 Ag1 C11 O11 29.0(3) . . . . ?
O206 Ag1 C11 C10 -90.6(3) . . . . ?
O206 Ag1 C11 C12 151.2(3) . . . . ?
O206 Ag1 C12 C11 -33.4(3) . . . . ?
O206 Ag1 C12 C13 -151.1(3) . . . . ?
C1 C2 C3 C4 -3.0(7) . . . . ?
C1 C2 C3 C7 175.1(4) . . . . ?
C2 C1 C6 O6 -177.5(4) . . . . ?
C2 C1 C6 C5 2.2(7) . . . . ?
C2 C1 C28 C24 -104.8(5) . . . . ?
C2 C1 C28 C32 21.8(7) . . . . ?
C2 C3 C4 O4 -179.9(4) . . . . ?
C2 C3 C4 C5 3.9(7) . . . . ?
C2 C3 C7 C8 112.6(5) . . . . ?
C2 C3 C7 C29 -12.6(7) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C3 C7 C8 C9 -32.8(6) . . . . ?
C3 C7 C8 C13 150.5(5) . . . . ?
C4 O4 C37 C38 164.0(4) . . . . ?
C4 C3 C7 C8 -69.4(6) . . . . ?
C4 C3 C7 C29 165.4(5) . . . . ?
C4 C5 C6 O6 178.3(5) . . . . ?
C4 C5 C6 C1 -1.3(7) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C6 C1 C28 C24 76.2(5) . . . . ?
C6 C1 C28 C32 -157.2(5) . . . . ?
C7 C3 C4 O4 1.9(6) . . . . ?
C7 C3 C4 C5 -174.2(4) . . . . ?
C7 C8 C9 C10 -175.9(4) . . . . ?
C7 C8 C13 O13 -4.7(7) . . . . ?
C7 C8 C13 C12 175.6(5) . . . . ?
C8 C9 C10 C11 2.4(7) . . . . ?
C8 C9 C10 C14 179.1(4) . . . . ?
C9 C8 C13 O13 178.4(4) . . . . ?
C9 C8 C13 C12 -1.2(7) . . . . ?
C9 C10 C11 Ag1 -78.7(4) . . . . ?
C9 C10 C11 O11 173.7(4) . . . . ?
C9 C10 C11 C12 -5.2(7) . . . . ?
C9 C10 C14 C15 29.4(6) . . . . ?
C9 C10 C14 C30 -97.2(5) . . . . ?
C10 C11 C12 Ag1 -92.6(4) . . . . ?
C10 C11 C12 C13 4.9(7) . . . . ?
C10 C14 C15 C16 -110.0(5) . . . . ?
C10 C14 C15 C20 69.0(5) . . . . ?
C11 Ag1 O39 C38 -79.5(4) . . . . ?
C11 Ag1 O39 C40 153.0(4) . . . . ?
C11 Ag1 O42 C41 -115.4(4) . . . . ?
C11 Ag1 O42 C43 19.8(5) . . . . ?
C11 Ag1 C12 C13 -117.8(5) . . . . ?
C11 O11 C47 C46 -96.4(6) . . . . ?
C11 C10 C14 C15 -154.0(4) . . . . ?
C11 C10 C14 C30 79.5(5) . . . . ?
C11 C12 C13 O13 178.8(5) . . . . ?
C11 C12 C13 C8 -1.6(8) . . . . ?
C12 Ag1 O39 C38 -108.9(4) . . . . ?
C12 Ag1 O39 C40 123.6(4) . . . . ?
C12 Ag1 O42 C41 -90.9(4) . . . . ?
C12 Ag1 O42 C43 44.4(4) . . . . ?
C12 Ag1 C11 O11 -122.3(4) . . . . ?
C12 Ag1 C11 C10 118.2(4) . . . . ?
C13 C8 C9 C10 0.8(7) . . . . ?
C14 C10 C11 Ag1 104.5(4) . . . . ?
C14 C10 C11 O11 -3.1(7) . . . . ?
C14 C10 C11 C12 178.0(4) . . . . ?
C14 C15 C16 C17 177.5(4) . . . . ?
C14 C15 C20 O20 4.8(6) . . . . ?
C14 C15 C20 C19 -174.9(4) . . . . ?
C15 C16 C17 C18 -2.0(7) . . . . ?
C15 C16 C17 C21 176.3(5) . . . . ?
C16 C15 C20 O20 -176.1(4) . . . . ?
C16 C15 C20 C19 4.2(7) . . . . ?
C16 C17 C18 O18 -177.9(4) . . . . ?
C16 C17 C18 C19 3.1(7) . . . . ?
C16 C17 C21 C22 114.1(5) . . . . ?
C16 C17 C21 C31 -10.8(7) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C17 C21 C22 C23 -31.3(7) . . . . ?
C17 C21 C22 C27 146.4(6) . . . . ?
C18 O18 C48 C49 -165.1(7) . . . . ?
C18 C17 C21 C22 -67.5(6) . . . . ?
C18 C17 C21 C31 167.5(5) . . . . ?
C18 C19 C20 O20 177.1(5) . . . . ?
C18 C19 C20 C15 -3.2(7) . . . . ?
C20 C15 C16 C17 -1.5(7) . . . . ?
C21 C17 C18 O18 3.6(7) . . . . ?
C21 C17 C18 C19 -175.4(5) . . . . ?
C21 C22 C23 C24 177.1(5) . . . . ?
C21 C22 C27 O27 -0.2(9) . . . . ?
C21 C22 C27 C26 179.9(6) . . . . ?
C22 C23 C24 C25 2.6(7) . . . . ?
C22 C23 C24 C28 -176.6(5) . . . . ?
C23 C22 C27 O27 177.6(5) . . . . ?
C23 C22 C27 C26 -2.3(9) . . . . ?
C23 C24 C25 O25 176.9(5) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C23 C24 C28 C1 31.7(6) . . . . ?
C23 C24 C28 C32 -96.3(5) . . . . ?
C24 C25 C26 C27 -1.2(10) . . . . ?
C25 O25 C58 C57 -62.9(7) . . . . ?
C25 C24 C28 C1 -147.4(5) . . . . ?
C25 C24 C28 C32 84.6(5) . . . . ?
C25 C26 C27 O27 -176.7(6) . . . . ?
C25 C26 C27 C22 3.2(10) . . . . ?
C27 C22 C23 C24 -0.7(8) . . . . ?
C28 C1 C2 C3 -178.9(4) . . . . ?
C28 C1 C6 O6 1.5(6) . . . . ?
C28 C1 C6 C5 -178.8(4) . . . . ?
C28 C24 C25 O25 -3.9(7) . . . . ?
C28 C24 C25 C26 177.6(5) . . . . ?
C29 C7 C8 C9 94.9(5) . . . . ?
C29 C7 C8 C13 -81.8(6) . . . . ?
C30 C14 C15 C16 14.1(6) . . . . ?
C30 C14 C15 C20 -166.9(4) . . . . ?
C31 C21 C22 C23 96.4(6) . . . . ?
C31 C21 C22 C27 -85.9(7) . . . . ?
C33 O6 C6 C1 166.3(5) . . . . ?
C33 O6 C6 C5 -13.3(7) . . . . ?
C34 O13 C13 C8 178.9(6) . . . . ?
C34 O13 C13 C12 -1.5(8) . . . . ?
C35 O20 C20 C15 166.2(5) . . . . ?
C35 O20 C20 C19 -14.1(7) . . . . ?
C36 O27 C27 C22 -115.2(8) . . . . ?
C36 O27 C27 C26 64.6(10) . . . . ?
C36A O27 C27 C22 -152.0(17) . . . . ?
C36A O27 C27 C26 27.8(19) . . . . ?
C37 O4 C4 C3 117.8(5) . . . . ?
C37 O4 C4 C5 -65.9(6) . . . . ?
C38 O39 C40 C41 179.8(5) . . . . ?
C40 O39 C38 C37 -179.0(5) . . . . ?
C41 O42 C43 C44 175.1(5) . . . . ?
C43 O42 C41 C40 176.0(5) . . . . ?
C44 O45 C46 C47 -178.5(5) . . . . ?
C46 O45 C44 C43 176.7(5) . . . . ?
C47 O11 C11 Ag1 88.6(4) . . . . ?
C47 O11 C11 C10 -162.4(4) . . . . ?
C47 O11 C11 C12 16.4(7) . . . . ?
C48 O18 C18 C17 146.5(7) . . . . ?
C48 O18 C18 C19 -34.5(9) . . . . ?
C49 O50 C51 C52 -50(2) . . . . ?
C49 O50 C51A C52A 60(2) . . . . ?
C51 O50 C49 C48 -157.2(12) . . . . ?
C51 O50 C51A C52A -50.4(17) . . . . ?
C51A O50 C49 C48 162.6(13) . . . . ?
C51A O50 C51 C52 41(2) . . . . ?
C52 O53 C52A C51A -60(4) . . . . ?
C52 O53 C54 C55 139.9(12) . . . . ?
C52 O53 C54 C55A -170.8(13) . . . . ?
C52A O53 C52 C51 55(4) . . . . ?
C52A O53 C54 C55 162.0(18) . . . . ?
C52A O53 C54 C55A -148.7(19) . . . . ?
C54 O53 C52 C51 153.1(15) . . . . ?
C54 O53 C52A C51A -152.7(16) . . . . ?
C55 O56 C55A C54 -43.0(15) . . . . ?
C55 O56 C57 C58 -89.4(10) . . . . ?
C55 C54 C55A O56 37.2(12) . . . . ?
C55A O56 C55 C54 34.3(10) . . . . ?
C55A O56 C57 C58 -145.3(11) . . . . ?
C55A C54 C55 O56 -38.3(11) . . . . ?
C57 O56 C55 C54 -79.7(14) . . . . ?
C57 O56 C55A C54 51(2) . . . . ?
C58 O25 C25 C24 140.6(5) . . . . ?
C58 O25 C25 C26 -40.9(8) . . . . ?
O101 S105 C100 F103 -176.6(11) 8_565 . . 8_565 ?
O101 S105 C100 F103 -6.4(11) . . . 8_565 ?
O101 S105 C100 F103 176.6(11) . . . . ?
O101 S105 C100 F103 6.4(11) 8_565 . . . ?
O101 S105 C100 F104 -85.1(7) 8_565 . . . ?
O101 S105 C100 F104 85.1(7) . . . . ?
O101 S105 C100 F105 -94.9(7) . . . . ?
O101 S105 C100 F105 94.9(7) 8_565 . . . ?
O102 S105 C100 F103 -88.5(8) . . . . ?
O102 S105 C100 F103 88.5(8) . . . 8_565 ?
O102 S105 C100 F104 180.000(2) . . . . ?
O102 S105 C100 F105 0.000(3) . . . . ?
O103 S105 C100 F103 -91.5(8) . . . 8_565 ?
O103 S105 C100 F103 91.5(8) . . . . ?
O103 S105 C100 F104 0.000(2) . . . . ?
O103 S105 C100 F105 180.000(3) . . . . ?
F110 F111 C106 S111 62(3) 8_575 . . . ?
F110 F111 C106 F109 -76(3) 8_575 . . . ?
F110 F111 C106 F110 179(4) 8_575 . . . ?
F110 F111 C106 F111 179(2) 8_575 . . 8_575 ?
F111 F110 C106 S111 131(3) 8_575 . . . ?
F111 F110 C106 F109 -114(3) 8_575 . . . ?
F111 F110 C106 F110 2(5) 8_575 . . 8_575 ?
F111 F110 C106 F111 1(2) 8_575 . . . ?
F111 F111 C106 S111 -117.1(15) 8_575 . . . ?
F111 F111 C106 F109 105.3(14) 8_575 . . . ?
F111 F111 C106 F110 -0.5(13) 8_575 . . . ?
F111 F111 C106 F110 -179(2) 8_575 . . 8_575 ?
O107 S111 C106 F109 180.000(2) . . . . ?
O107 S111 C106 F110 73.4(11) . . . 8_575 ?
O107 S111 C106 F110 -73.4(11) . . . . ?
O107 S111 C106 F111 42.7(12) . . . . ?
O107 S111 C106 F111 -42.7(12) . . . 8_575 ?
O108 S111 C106 F109 63.4(8) 8_575 . . . ?
O108 S111 C106 F109 -63.4(8) . . . . ?
O108 S111 C106 F110 43.1(14) . . . . ?
O108 S111 C106 F110 -43.1(14) 8_575 . . 8_575 ?
O108 S111 C106 F110 -170.0(14) . . . 8_575 ?
O108 S111 C106 F110 170.0(14) 8_575 . . . ?
O108 S111 C106 F111 73.9(14) . . . 8_575 ?
O108 S111 C106 F111 -159.3(14) 8_575 . . 8_575 ?
O108 S111 C106 F111 159.3(14) . . . . ?
O108 S111 C106 F111 -73.9(14) 8_575 . . . ?
O109 S111 C106 F109 0.000(6) . . . . ?
O109 S111 C106 F110 106.6(11) . . . . ?
O109 S111 C106 F110 -106.6(11) . . . 8_575 ?
O109 S111 C106 F111 137.3(12) . . . 8_575 ?
O109 S111 C106 F111 -137.3(12) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/ethanol/dichloromethane'
####################################################################### 
# 
# 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_2-I
_database_code_depnum_ccdc_archive 'CCDC 1042087'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_vrf_PLAT410_2-I                 
;
PROBLEM: Short Intra H...H Contact  H12    ..  H47A    ..       1.86 Ang.  
RESPONSE: Disordered crown-ether moiety in close proximity to phenyl ring
C-H cause this alert.
;
_chemical_name_common            
'C-methyl tetramethoxy resorcinarene mono-crown-5 chloroform solvate monohydrate'
_chemical_name_systematic        
'C-methyl tetramethoxy resorcinarene mono-crown-5 chloroform solvate monohydrate'
_chemical_formula_moiety         'C44 H54 O11, 0.5(C H Cl3), H2 O'
_chemical_formula_sum            'C44.50 H56 Cl1.50 D0.50 O12'
_chemical_formula_weight         837.08
_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'
D D 0.0000 0.0000 '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'
Cl Cl 0.3639 0.7018 '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'

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

_cell_length_a                   15.8050(7)
_cell_length_b                   16.2661(7)
_cell_length_c                   18.4549(6)
_cell_angle_alpha                94.688(3)
_cell_angle_beta                 95.580(3)
_cell_angle_gamma                117.328(4)
_cell_volume                     4151.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6600
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.4666
_cell_measurement_theta_min      3.0873
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25968
_diffrn_reflns_theta_full        74.64
_diffrn_reflns_theta_max         74.64
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -16.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.9459  -57.0000  -90.0000 194

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   83.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9459  -99.0000  150.0000 164

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   28.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   45.0000   60.0000 168

#__ type_ start__ end____ width___ exp.time_
  4 omega   98.00  170.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  125.0000   30.0000 144

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   82.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   44.00  122.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406 -125.0000   90.0000 156

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   87.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  120.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406 -125.0000  -90.0000 162

#__ type_ start__ end____ width___ exp.time_
  9 omega   69.00  169.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406   15.0000  150.0000 200

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00  103.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -94.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  178.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406   45.0000 -150.0000 182

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00  134.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -61.0000   60.0000 194
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0693053000
_diffrn_orient_matrix_UB_12      0.0422996000
_diffrn_orient_matrix_UB_13      -0.0083037000
_diffrn_orient_matrix_UB_21      0.0830338000
_diffrn_orient_matrix_UB_22      0.0921846000
_diffrn_orient_matrix_UB_23      -0.0147058000
_diffrn_orient_matrix_UB_31      -0.0250165000
_diffrn_orient_matrix_UB_32      -0.0362646000
_diffrn_orient_matrix_UB_33      -0.0830447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11657
_reflns_number_total             16157
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         16157
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1353P)²+1.5669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2335
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3B-C1A = Cl2B-C1A = Cl1B-C1A = Cl2-C100 = Cl1-C100 = Cl3-C100
 1.79 with sigma of 0.02
 O11-C47 = O11-C47B
 1.43 with sigma of 0.02
 C47B-C46B
 1.54 with sigma of 0.02
 O70-H70 = O18-H18 = O25-H25 = O63-H63
 0.82 with sigma of 0.02
 O105-H10C = O105-H10D = O104-H10B = O104-H10A
 0.82 with sigma of 0.02
 O42-C43 \\sim O42B-C43
 with sigma of 0.02
 O42-C41 \\sim O42B-C41B
 with sigma of 0.02
 C41-C40 \\sim C40B-C41B
 with sigma of 0.02
 O39-C40B \\sim O39-C40
 with sigma of 0.02
 O92-C93 \\sim O92B-C93
 with sigma of 0.02
 O92B-C91B \\sim O92-C91
 with sigma of 0.02
 C90B-C91B \\sim C91-C90
 with sigma of 0.02
 O95B-C94B \\sim O95-C94
 with sigma of 0.02
 O77-C97 \\sim O77-C97B
 with sigma of 0.02
 C97B-C96B \\sim C97-C96
 with sigma of 0.02
 O95B-C96B \\sim O95-C96
 with sigma of 0.02
 C43-C44 \\sim C43B-C44B
 with sigma of 0.02
 O45-C44 \\sim O45B-C44B
 with sigma of 0.02
 O45B-C46B \\sim O45-C46
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C97B) \\sim Ueq, Uanis(C93B) \\sim Ueq, Uanis(O92B) \\sim Ueq,
Uanis(O95B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C44B) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(O45B) \\sim Ueq,
Uanis(C46B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C40) = Uanis(C40B)
Uanis(C90) = Uanis(C90B)
Uanis(C47B) = Uanis(C47)
Uanis(C44B) = Uanis(O45B)
4. Others
 Fixed Sof: Cl1(0.8) Cl1B(0.2) Cl2(0.8) Cl2B(0.2) Cl3(0.8) Cl3B(0.2) O42(0.8)
 O42B(0.2) O45(0.8) O45B(0.2) O92(0.8) O92B(0.2) O95(0.8) O95B(0.2) C1A(0.2)
 H1A(0.2) C40(0.8) H40A(0.8) H40B(0.8) C40B(0.2) H40C(0.2) H40D(0.2) C41(0.8)
 H41A(0.8) H41B(0.8) C41B(0.2) H41C(0.2) H41D(0.2) C43(0.8) H43A(0.8) H43B(0.8)
 C43B(0.2) H43C(0.2) H43D(0.2) C44(0.8) H44A(0.8) H44B(0.8) C44B(0.2) H44C(0.2)
 H44D(0.2) C46(0.8) H46A(0.8) H46B(0.8) C46B(0.2) H46C(0.2) H46D(0.2) C47(0.8)
 H47A(0.8) H47B(0.8) C47B(0.2) H47C(0.2) H47D(0.2) C90(0.8) H90A(0.8) H90B(0.8)
 C90B(0.2) H90C(0.2) H90D(0.2) C91(0.8) H91A(0.8) H91B(0.8) C91B(0.2) H91C(0.2)
 H91D(0.2) C93(0.8) H93A(0.8) H93B(0.8) C93B(0.2) H93C(0.2) H93D(0.2) C94(0.8)
 H94A(0.8) H94B(0.8) C94B(0.2) H94C(0.2) H94D(0.2) C96(0.8) H96A(0.8) H96B(0.8)
 C96B(0.2) H96C(0.2) H96D(0.2) C97(0.8) H97A(0.8) H97B(0.8) C97B(0.2) H97C(0.2)
 H97D(0.2) C100(0.8) H100(0.8)
5.a Ternary CH refined with riding coordinates:
 C1A(H1A), C7(H7), C14(H14), C21(H21), C28(H28), C57(H57), C64(H64), C71(H71),
 C78(H78), C100(H100)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C40B(H40C,H40D), C41(H41A,
 H41B), C41B(H41C,H41D), C43(H43A,H43B), C43B(H43C,H43D), C44(H44A,H44B),
 C44B(H44C,H44D), C46(H46A,H46B), C46B(H46C,H46D), C47(H47A,H47B), C47B(H47C,
 H47D), C87(H87A,H87B), C88(H88A,H88B), C90(H90A,H90B), C90B(H90C,H90D),
 C91(H91A,H91B), C91B(H91C,H91D), C93(H93A,H93B), C93B(H93C,H93D), C94(H94A,
 H94B), C94B(H94C,H94D), C96(H96A,H96B), C96B(H96C,H96D), C97(H97A,H97B),
 C97B(H97C,H97D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26),
 C52(H52), C55(H55), C59(H59), C62(H62), C66(H66), C69(H69), C73(H73), C76(H76)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl1 Cl 0.76419(8) 0.61565(7) 0.71772(5) 0.0419(2) Uani 0.80 d A 1 D .
Cl1B Cl 0.2593(4) 0.6154(3) 0.2209(3) 0.0571(12) Uani 0.20 d B 2 D .
Cl2 Cl 0.81260(10) 0.46506(11) 0.73267(6) 0.0574(4) Uani 0.80 d A 1 D .
Cl2B Cl 0.3173(6) 0.4714(6) 0.2306(4) 0.087(2) Uani 0.20 d B 2 D .
Cl3 Cl 0.69805(7) 0.49890(8) 0.83115(6) 0.0425(2) Uani 0.80 d A 1 D .
Cl3B Cl 0.1983(4) 0.4972(4) 0.3309(3) 0.0676(14) Uani 0.20 d B 2 D .
O4 O 0.82811(14) 1.08356(13) 1.17335(10) 0.0267(4) Uani 1 d . . . .
O6 O 0.67118(14) 0.74303(12) 1.13520(11) 0.0249(4) Uani 1 d . . . .
O11 O 0.86426(16) 1.30026(14) 0.91130(12) 0.0323(5) Uani 1 d . . D .
O13 O 0.73886(19) 1.27886(14) 1.14268(11) 0.0358(5) Uani 1 d . . . .
O18 O 0.76861(15) 0.75329(13) 0.86881(12) 0.0279(4) Uani 1 d . . D .
H18 H 0.8231(17) 0.760(3) 0.865(2) 0.033 Uiso 1 d . . DR .
O20 O 0.93948(16) 1.08933(15) 0.92461(14) 0.0403(5) Uani 1 d . . . .
O25 O 0.40262(14) 0.53763(13) 1.03720(11) 0.0258(4) Uani 1 d . . D .
H25 H 0.379(2) 0.4817(14) 1.0236(18) 0.031 Uiso 1 d . . DR .
O27 O 0.49650(15) 0.55713(13) 0.79487(10) 0.0281(4) Uani 1 d . . . .
O39 O 1.03928(14) 1.22502(15) 1.15349(11) 0.0306(4) Uani 1 d . . . .
O42 O 1.0833(2) 1.3726(2) 1.05004(16) 0.0277(6) Uani 0.80 d C 1 . .
O42B O 1.1190(12) 1.3570(11) 1.0631(8) 0.059(4) Uani 0.20 d D 2 . .
O45 O 1.0591(2) 1.47180(18) 0.92388(16) 0.0321(6) Uani 0.80 d C 1 . .
O45B O 1.0931(10) 1.4497(12) 0.9395(10) 0.058(3) Uani 0.20 d D 2 . U
O54 O 0.82669(14) 1.25903(12) 0.36957(10) 0.0244(4) Uani 1 d . . . .
O56 O 0.65344(15) 0.92006(13) 0.32673(11) 0.0295(4) Uani 1 d . . . .
O61 O 1.00907(15) 1.44942(13) 0.70247(10) 0.0257(4) Uani 1 d . . . .
O63 O 1.09235(14) 1.45702(13) 0.45692(10) 0.0241(4) Uani 1 d . . D .
H63 H 1.119(2) 1.5139(13) 0.4652(18) 0.029 Uiso 1 d . . DR .
O68 O 0.57637(15) 0.90375(14) 0.59000(12) 0.0330(5) Uani 1 d . . . .
O70 O 0.73148(14) 1.24290(13) 0.62869(11) 0.0253(4) Uani 1 d . . D .
H70 H 0.6769(16) 1.235(3) 0.6284(19) 0.030 Uiso 1 d . . DR .
O75 O 0.73210(18) 0.71206(14) 0.36013(11) 0.0336(5) Uani 1 d . . . .
O77 O 0.66079(17) 0.70436(15) 0.61051(12) 0.0370(5) Uani 1 d . . . .
O89 O 0.45626(16) 0.78631(17) 0.34707(13) 0.0381(5) Uani 1 d . . . .
O92 O 0.3856(2) 0.64737(18) 0.43306(16) 0.0284(6) Uani 0.80 d E 1 . .
O92B O 0.4176(7) 0.6290(9) 0.4509(8) 0.045(3) Uani 0.20 d F 2 . U
O95 O 0.4080(2) 0.5480(3) 0.56067(19) 0.0366(7) Uani 0.80 d E 1 . .
O95B O 0.4457(11) 0.5314(9) 0.5747(9) 0.059(4) Uani 0.20 d F 2 . U
O104 O 0.19153(14) 0.64864(14) 0.48982(11) 0.0266(4) Uani 1 d . . D .
H10A H 0.208(3) 0.671(2) 0.4516(14) 0.032 Uiso 1 d . . DR .
H10B H 0.168(3) 0.678(2) 0.5091(18) 0.032 Uiso 1 d . . DR .
O105 O 0.69197(15) 0.65473(14) 0.99441(12) 0.0293(4) Uani 1 d . . D .
H10C H 0.708(3) 0.677(3) 0.9563(14) 0.035 Uiso 1 d . . DR .
H10D H 0.656(2) 0.677(3) 1.0097(19) 0.035 Uiso 1 d . . DR .
C1 C 0.58559(18) 0.82361(17) 1.10294(13) 0.0193(5) Uani 1 d . . . .
C1A C 0.2940(14) 0.5556(12) 0.2811(9) 0.063(6) Uani 0.20 d B 2 D .
H1A H 0.3531 0.6007 0.3158 0.075 Uiso 0.20 calc B 2 R .
C2 C 0.5842(2) 0.90856(18) 1.10019(14) 0.0210(5) Uani 1 d . . . .
H2 H 0.5256 0.9071 1.0808 0.025 Uiso 1 calc . . R .
C3 C 0.6641(2) 0.99511(18) 1.12437(13) 0.0213(5) Uani 1 d . . . .
C4 C 0.7507(2) 0.99651(17) 1.15219(13) 0.0215(5) Uani 1 d . . . .
C5 C 0.75497(19) 0.91343(18) 1.15739(14) 0.0219(5) Uani 1 d . . . .
H5 H 0.8133 0.9149 1.1776 0.026 Uiso 1 calc . . R .
C6 C 0.67266(19) 0.82794(17) 1.13256(13) 0.0197(5) Uani 1 d . . . .
C7 C 0.6604(2) 1.08676(19) 1.12373(15) 0.0256(6) Uani 1 d . . . .
H7 H 0.6932 1.1249 1.1730 0.031 Uiso 1 calc . . R .
C8 C 0.71504(19) 1.14328(17) 1.06672(14) 0.0207(5) Uani 1 d . . . .
C9 C 0.72585(18) 1.10225(17) 1.00174(14) 0.0198(5) Uani 1 d . . . .
H9 H 0.6999 1.0362 0.9934 0.024 Uiso 1 calc . . R .
C10 C 0.77306(18) 1.15384(17) 0.94835(14) 0.0208(5) Uani 1 d . . . .
C11 C 0.81287(18) 1.25114(18) 0.96265(15) 0.0225(5) Uani 1 d . . . .
C12 C 0.80324(19) 1.29491(17) 1.02710(14) 0.0228(5) Uani 1 d . . . .
H12 H 0.8307 1.3611 1.0363 0.027 Uiso 1 calc C . R .
C13 C 0.7528(2) 1.24030(18) 1.07781(14) 0.0233(5) Uani 1 d . . . .
C14 C 0.7783(2) 1.10810(18) 0.87462(15) 0.0259(6) Uani 1 d . . . .
H14 H 0.8423 1.1499 0.8607 0.031 Uiso 1 calc . . R .
C15 C 0.7730(2) 1.01275(18) 0.87672(14) 0.0233(5) Uani 1 d . . . .
C16 C 0.68849(19) 0.92853(18) 0.85209(15) 0.0225(5) Uani 1 d . . . .
H16 H 0.6309 0.9314 0.8368 0.027 Uiso 1 calc . . R .
C17 C 0.68443(18) 0.84079(17) 0.84886(13) 0.0195(5) Uani 1 d . . . .
C18 C 0.7702(2) 0.83888(18) 0.87198(14) 0.0226(5) Uani 1 d . . . .
C19 C 0.8554(2) 0.92038(19) 0.89711(15) 0.0252(5) Uani 1 d . . . .
H19 H 0.9129 0.9173 0.9128 0.030 Uiso 1 calc C . R .
C20 C 0.8565(2) 1.00643(19) 0.89933(15) 0.0255(6) Uani 1 d . . . .
C21 C 0.59356(19) 0.75005(18) 0.81826(14) 0.0214(5) Uani 1 d . . . .
H21 H 0.6140 0.7108 0.7875 0.026 Uiso 1 calc . . R .
C22 C 0.54487(18) 0.69364(17) 0.87790(14) 0.0195(5) Uani 1 d . . . .
C23 C 0.54552(17) 0.73567(17) 0.94762(14) 0.0193(5) Uani 1 d . . . .
H23 H 0.5789 0.8020 0.9583 0.023 Uiso 1 calc . . R .
C24 C 0.49937(18) 0.68465(17) 1.00199(14) 0.0196(5) Uani 1 d . . . .
C25 C 0.44921(18) 0.58706(18) 0.98441(14) 0.0210(5) Uani 1 d . . . .
C26 C 0.44680(18) 0.54256(17) 0.91586(14) 0.0213(5) Uani 1 d . . . .
H26 H 0.4128 0.4763 0.9050 0.026 Uiso 1 calc C . R .
C27 C 0.49456(18) 0.59588(18) 0.86340(14) 0.0208(5) Uani 1 d . . . .
C28 C 0.49724(18) 0.73012(18) 1.07687(14) 0.0207(5) Uani 1 d . . . .
H28 H 0.4970 0.6875 1.1130 0.025 Uiso 1 calc . . R .
C29 C 0.5574(2) 1.0745(2) 1.11382(19) 0.0367(7) Uani 1 d . . . .
H29A H 0.5225 1.0370 1.0661 0.055 Uiso 1 calc . . GR .
H29B H 0.5599 1.1360 1.1158 0.055 Uiso 1 calc . . GR .
H29C H 0.5241 1.0426 1.1532 0.055 Uiso 1 calc . . GR .
C30 C 0.7014(2) 1.1069(2) 0.81648(15) 0.0323(6) Uani 1 d . . . .
H30A H 0.6378 1.0731 0.8314 0.048 Uiso 1 calc C . GR .
H30B H 0.7022 1.0755 0.7691 0.048 Uiso 1 calc . . GR .
H30C H 0.7150 1.1712 0.8117 0.048 Uiso 1 calc . . GR .
C31 C 0.5191(2) 0.7631(2) 0.76784(15) 0.0292(6) Uani 1 d . . . .
H31A H 0.4924 0.7963 0.7968 0.044 Uiso 1 calc C . GR .
H31B H 0.4670 0.7017 0.7449 0.044 Uiso 1 calc . . GR .
H31C H 0.5500 0.7995 0.7295 0.044 Uiso 1 calc . . GR .
C32 C 0.40179(19) 0.7338(2) 1.07516(16) 0.0277(6) Uani 1 d . . . .
H32A H 0.4002 0.7636 1.1230 0.042 Uiso 1 calc C . GR .
H32B H 0.3479 0.6702 1.0646 0.042 Uiso 1 calc . . GR .
H32C H 0.3963 0.7701 1.0368 0.042 Uiso 1 calc . . GR .
C33 C 0.7551(2) 0.7426(2) 1.17039(17) 0.0302(6) Uani 1 d . . . .
H33A H 0.8097 0.7781 1.1452 0.045 Uiso 1 calc . . GR .
H33B H 0.7441 0.6780 1.1684 0.045 Uiso 1 calc . . GR .
H33C H 0.7692 0.7713 1.2218 0.045 Uiso 1 calc . . GR .
C34 C 0.7358(2) 1.3640(2) 1.14202(16) 0.0321(6) Uani 1 d . . . .
H34A H 0.6939 1.3600 1.0976 0.048 Uiso 1 calc . . GR .
H34B H 0.8009 1.4148 1.1423 0.048 Uiso 1 calc . . GR .
H34C H 0.7104 1.3764 1.1857 0.048 Uiso 1 calc . . GR .
C35 C 1.0281(3) 1.0904(3) 0.9147(2) 0.0522(9) Uani 1 d . . . .
H35A H 1.0277 1.0739 0.8623 0.078 Uiso 1 calc . . GR .
H35B H 1.0362 1.0451 0.9426 0.078 Uiso 1 calc . . GR .
H35C H 1.0816 1.1531 0.9324 0.078 Uiso 1 calc . . GR .
C36 C 0.4544(3) 0.4587(2) 0.77989(18) 0.0384(7) Uani 1 d . . . .
H36A H 0.4647 0.4407 0.7309 0.058 Uiso 1 calc . . GR .
H36B H 0.3851 0.4311 0.7817 0.058 Uiso 1 calc . . GR .
H36C H 0.4842 0.4359 0.8168 0.058 Uiso 1 calc . . GR .
C37 C 0.9180(2) 1.0898(2) 1.20253(15) 0.0309(6) Uani 1 d . . . .
H37A H 0.9362 1.0533 1.1676 0.037 Uiso 1 calc C . R .
H37B H 0.9126 1.0636 1.2495 0.037 Uiso 1 calc . . R .
C38 C 0.9946(2) 1.1918(2) 1.21542(16) 0.0390(8) Uani 1 d . . . .
H38A H 0.9648 1.2306 1.2316 0.047 Uiso 1 calc . . R .
H38B H 1.0450 1.2003 1.2561 0.047 Uiso 1 calc . . R .
C40 C 0.9764(3) 1.2315(3) 1.09392(19) 0.0266(8) Uani 0.80 d C 1 . .
H40A H 0.9478 1.2703 1.1127 0.032 Uiso 0.80 calc C 1 R .
H40B H 0.9234 1.1684 1.0741 0.032 Uiso 0.80 calc C 1 R .
C40B C 0.9802(12) 1.2539(11) 1.1186(9) 0.0266(8) Uani 0.20 d D 2 . .
H40C H 0.9304 1.2521 1.1481 0.032 Uiso 0.20 calc D 2 R .
H40D H 0.9491 1.2173 1.0693 0.032 Uiso 0.20 calc D 2 R .
C41 C 1.0327(2) 1.2743(2) 1.03421(18) 0.0253(7) Uani 0.80 d C 1 . .
H41A H 1.0790 1.2500 1.0281 0.030 Uiso 0.80 calc C 1 R .
H41B H 0.9882 1.2558 0.9873 0.030 Uiso 0.80 calc C 1 R .
C41B C 1.0550(12) 1.3529(12) 1.1143(12) 0.057(5) Uani 0.20 d D 2 . .
H41C H 1.0220 1.3892 1.0995 0.068 Uiso 0.20 calc D 2 R .
H41D H 1.0931 1.3824 1.1637 0.068 Uiso 0.20 calc D 2 R .
C43 C 1.1458(3) 1.4113(3) 0.9967(2) 0.0272(7) Uani 0.80 d C 1 . .
H43A H 1.1852 1.3787 0.9922 0.033 Uiso 0.80 calc C 1 R .
H43B H 1.1903 1.4780 1.0150 0.033 Uiso 0.80 calc C 1 R .
C43B C 1.1797(15) 1.4448(12) 1.0555(10) 0.051(5) Uani 0.20 d D 2 . U
H43C H 1.2459 1.4627 1.0792 0.062 Uiso 0.20 calc D 2 R .
H43D H 1.1591 1.4889 1.0777 0.062 Uiso 0.20 calc D 2 R .
C44 C 1.0939(3) 1.4040(3) 0.9206(2) 0.0254(7) Uani 0.80 d C 1 . .
H44A H 1.1388 1.4167 0.8841 0.030 Uiso 0.80 calc C 1 R .
H44B H 1.0394 1.3403 0.9056 0.030 Uiso 0.80 calc C 1 R .
C44B C 1.1755(14) 1.4449(17) 0.9742(11) 0.058(3) Uani 0.20 d D 2 . U
H44C H 1.2345 1.4989 0.9645 0.069 Uiso 0.20 calc D 2 R .
H44D H 1.1750 1.3873 0.9517 0.069 Uiso 0.20 calc D 2 R .
C46 C 0.9715(2) 1.4466(2) 0.87703(17) 0.0194(6) Uani 0.80 d C 1 . .
H46A H 0.9674 1.4067 0.8319 0.023 Uiso 0.80 calc C 1 R .
H46B H 0.9719 1.5039 0.8622 0.023 Uiso 0.80 calc C 1 R .
C46B C 1.0086(12) 1.3626(12) 0.9240(13) 0.056(5) Uani 0.20 d D 2 D U
H46C H 0.9969 1.3301 0.9679 0.067 Uiso 0.20 calc D 2 R .
H46D H 1.0131 1.3219 0.8833 0.067 Uiso 0.20 calc D 2 R .
C47 C 0.8843(3) 1.3951(2) 0.9131(2) 0.0270(7) Uani 0.80 d C 1 D .
H47A H 0.8961 1.4246 0.9647 0.032 Uiso 0.80 calc C 1 R .
H47B H 0.8283 1.3981 0.8868 0.032 Uiso 0.80 calc C 1 R .
C47B C 0.9260(10) 1.3888(9) 0.9011(9) 0.0270(7) Uani 0.20 d D 2 D .
H47C H 0.9259 1.4385 0.9358 0.032 Uiso 0.20 calc D 2 R .
H47D H 0.9208 1.4012 0.8496 0.032 Uiso 0.20 calc D 2 R .
C51 C 0.8186(2) 0.99966(17) 0.37688(13) 0.0224(5) Uani 1 d . . . .
C52 C 0.9021(2) 1.08452(18) 0.40100(14) 0.0216(5) Uani 1 d . . . .
H52 H 0.9592 1.0826 0.4199 0.026 Uiso 1 calc . . R .
C53 C 0.90633(18) 1.17170(17) 0.39889(13) 0.0189(5) Uani 1 d . . . .
C54 C 0.82137(19) 1.17253(17) 0.37103(13) 0.0196(5) Uani 1 d . . . .
C55 C 0.7364(2) 1.08922(18) 0.34641(14) 0.0236(5) Uani 1 d . . . .
H55 H 0.6794 1.0910 0.3272 0.028 Uiso 1 calc . . R .
C56 C 0.73533(19) 1.00397(18) 0.35010(13) 0.0215(5) Uani 1 d . . . .
C57 C 0.99806(18) 1.26329(17) 0.42354(13) 0.0193(5) Uani 1 d . . . .
H57 H 1.0015 1.3055 0.3862 0.023 Uiso 1 calc . . R .
C58 C 0.99842(17) 1.31274(17) 0.49736(13) 0.0177(5) Uani 1 d . . . .
C59 C 0.95420(17) 1.26446(17) 0.55378(14) 0.0187(5) Uani 1 d . . . .
H59 H 0.9207 1.1981 0.5449 0.022 Uiso 1 calc . . R .
C60 C 0.95710(17) 1.30926(17) 0.62228(13) 0.0183(5) Uani 1 d . . . .
C61 C 1.00811(18) 1.40698(18) 0.63450(13) 0.0198(5) Uani 1 d . . . .
C62 C 1.05421(18) 1.45774(17) 0.58006(14) 0.0211(5) Uani 1 d . . . .
H62 H 1.0888 1.5241 0.5893 0.025 Uiso 1 calc . . R .
C63 C 1.04916(18) 1.41014(17) 0.51157(14) 0.0193(5) Uani 1 d . . . .
C64 C 0.90987(18) 1.25579(17) 0.68355(13) 0.0193(5) Uani 1 d . . . .
H64 H 0.8872 1.2949 0.7120 0.023 Uiso 1 calc . . R .
C65 C 0.82169(18) 1.16251(17) 0.65543(13) 0.0190(5) Uani 1 d . . . .
C66 C 0.82230(19) 1.07685(18) 0.65717(14) 0.0207(5) Uani 1 d . . . .
H66 H 0.8815 1.0778 0.6742 0.025 Uiso 1 calc . . R .
C67 C 0.74110(19) 0.99038(18) 0.63536(14) 0.0217(5) Uani 1 d . . . .
C68 C 0.65515(19) 0.99057(18) 0.60970(14) 0.0229(5) Uani 1 d . . . .
C69 C 0.65093(19) 1.07410(18) 0.60654(14) 0.0228(5) Uani 1 d . . . .
H69 H 0.5920 1.0730 0.5885 0.027 Uiso 1 calc . . R .
C70 C 0.73391(19) 1.15923(17) 0.62999(14) 0.0208(5) Uani 1 d . . . .
C71 C 0.7417(2) 0.89749(19) 0.63940(15) 0.0255(5) Uani 1 d . . . .
H71 H 0.6823 0.8565 0.6597 0.031 Uiso 1 calc . . R .
C72 C 0.73434(18) 0.84784(17) 0.56318(14) 0.0206(5) Uani 1 d . . . .
C73 C 0.77232(18) 0.89667(17) 0.50536(14) 0.0207(5) Uani 1 d . . . .
H73 H 0.7995 0.9629 0.5127 0.025 Uiso 1 calc . . R .
C74 C 0.77205(19) 0.85230(18) 0.43740(14) 0.0213(5) Uani 1 d . . . .
C75 C 0.7318(2) 0.75475(18) 0.42777(14) 0.0234(5) Uani 1 d . . . .
C76 C 0.69114(19) 0.70353(18) 0.48289(15) 0.0248(5) Uani 1 d . . . .
H76 H 0.6618 0.6372 0.4747 0.030 Uiso 1 calc E . R .
C77 C 0.69354(18) 0.75017(18) 0.55077(15) 0.0233(5) Uani 1 d . . . .
C78 C 0.8169(2) 0.90521(18) 0.37548(15) 0.0264(6) Uani 1 d . . . .
H78 H 0.7759 0.8661 0.3284 0.032 Uiso 1 calc . . R .
C79 C 1.0901(2) 1.2534(2) 0.42734(15) 0.0261(5) Uani 1 d . . . .
H79A H 1.0923 1.2174 0.4669 0.039 Uiso 1 calc . . GR .
H79B H 1.1464 1.3156 0.4372 0.039 Uiso 1 calc . . GR .
H79C H 1.0904 1.2209 0.3804 0.039 Uiso 1 calc . . GR .
C80 C 0.9863(2) 1.2483(2) 0.73678(15) 0.0260(5) Uani 1 d . . . .
H80A H 0.9563 1.2152 0.7769 0.039 Uiso 1 calc . . GR .
H80B H 1.0376 1.3111 0.7571 0.039 Uiso 1 calc . . GR .
H80C H 1.0136 1.2138 0.7103 0.039 Uiso 1 calc . . GR .
C81 C 0.8269(2) 0.9051(2) 0.69131(15) 0.0295(6) Uani 1 d . . . .
H81A H 0.8861 0.9375 0.6700 0.044 Uiso 1 calc E . GR .
H81B H 0.8167 0.8424 0.6984 0.044 Uiso 1 calc . . GR .
H81C H 0.8328 0.9404 0.7388 0.044 Uiso 1 calc . . GR .
C82 C 0.9162(3) 0.9110(2) 0.3746(2) 0.0391(8) Uani 1 d . . . .
H82A H 0.9439 0.9410 0.3327 0.059 Uiso 1 calc E . GR .
H82B H 0.9098 0.8479 0.3703 0.059 Uiso 1 calc . . GR .
H82C H 0.9586 0.9480 0.4204 0.059 Uiso 1 calc . . GR .
C83 C 0.7410(2) 1.2620(2) 0.34022(17) 0.0308(6) Uani 1 d . . . .
H83A H 0.7238 1.2368 0.2878 0.046 Uiso 1 calc . . GR .
H83B H 0.7523 1.3268 0.3465 0.046 Uiso 1 calc . . GR .
H83C H 0.6882 1.2244 0.3663 0.046 Uiso 1 calc . . GR .
C84 C 1.0526(3) 1.5485(2) 0.71403(17) 0.0389(8) Uani 1 d . . . .
H84A H 1.0212 1.5695 0.6770 0.058 Uiso 1 calc . . GR .
H84B H 1.1212 1.5746 0.7099 0.058 Uiso 1 calc . . GR .
H84C H 1.0456 1.5698 0.7632 0.058 Uiso 1 calc . . GR .
C85 C 0.4979(3) 0.8956(3) 0.5453(2) 0.0550(10) Uani 1 d . . . .
H85A H 0.5192 0.9316 0.5046 0.083 Uiso 1 calc . . GR .
H85B H 0.4627 0.9197 0.5737 0.083 Uiso 1 calc . . GR .
H85C H 0.4556 0.8297 0.5256 0.083 Uiso 1 calc . . GR .
C86 C 0.7535(3) 0.6361(2) 0.36076(17) 0.0361(7) Uani 1 d . . . .
H86A H 0.7748 0.6260 0.3143 0.054 Uiso 1 calc . . GR .
H86B H 0.6957 0.5794 0.3667 0.054 Uiso 1 calc . . GR .
H86C H 0.8048 0.6506 0.4017 0.054 Uiso 1 calc . . GR .
C87 C 0.5678(2) 0.9243(2) 0.29843(16) 0.0336(7) Uani 1 d . . . .
H87A H 0.5771 0.9534 0.2528 0.040 Uiso 1 calc E . R .
H87B H 0.5540 0.9629 0.3349 0.040 Uiso 1 calc . . R .
C88 C 0.4846(2) 0.8266(3) 0.28251(18) 0.0423(8) Uani 1 d . . . .
H88A H 0.4290 0.8282 0.2542 0.051 Uiso 1 calc . . R .
H88B H 0.5030 0.7866 0.2515 0.051 Uiso 1 calc . . R .
C90 C 0.5121(3) 0.7459(3) 0.3746(2) 0.0315(9) Uani 0.80 d E 1 . .
H90A H 0.5495 0.7804 0.4232 0.038 Uiso 0.80 calc E 1 R .
H90B H 0.5578 0.7483 0.3407 0.038 Uiso 0.80 calc E 1 R .
C90B C 0.5198(13) 0.7669(14) 0.4076(10) 0.0315(9) Uani 0.20 d F 2 . .
H90C H 0.5406 0.7236 0.3843 0.038 Uiso 0.20 calc F 2 R .
H90D H 0.5784 0.8263 0.4273 0.038 Uiso 0.20 calc F 2 R .
C91 C 0.4452(3) 0.6466(2) 0.3814(2) 0.0278(7) Uani 0.80 d E 1 . .
H91A H 0.4056 0.6128 0.3333 0.033 Uiso 0.80 calc E 1 R .
H91B H 0.4823 0.6147 0.3981 0.033 Uiso 0.80 calc E 1 R .
C91B C 0.4692(12) 0.7260(10) 0.4698(9) 0.042(4) Uani 0.20 d F 2 . .
H91C H 0.5166 0.7424 0.5147 0.050 Uiso 0.20 calc F 2 R .
H91D H 0.4247 0.7515 0.4798 0.050 Uiso 0.20 calc F 2 R .
C93 C 0.3214(3) 0.5557(3) 0.4471(2) 0.0304(8) Uani 0.80 d E 1 . .
H93A H 0.3400 0.5100 0.4251 0.037 Uiso 0.80 calc E 1 R .
H93B H 0.2548 0.5378 0.4243 0.037 Uiso 0.80 calc E 1 R .
C93B C 0.3554(15) 0.5897(14) 0.5044(10) 0.044(4) Uani 0.20 d F 2 . U
H93C H 0.3102 0.5233 0.4855 0.052 Uiso 0.20 calc F 2 R .
H93D H 0.3168 0.6228 0.5102 0.052 Uiso 0.20 calc F 2 R .
C94 C 0.3253(3) 0.5544(3) 0.5291(2) 0.0327(8) Uani 0.80 d E 1 . .
H94A H 0.3270 0.6121 0.5528 0.039 Uiso 0.80 calc E 1 R .
H94B H 0.2663 0.5004 0.5389 0.039 Uiso 0.80 calc E 1 R .
C94B C 0.4098(11) 0.5952(11) 0.5819(9) 0.028(3) Uani 0.20 d F 2 . .
H94C H 0.4632 0.6592 0.5983 0.034 Uiso 0.20 calc F 2 R .
H94D H 0.3651 0.5790 0.6186 0.034 Uiso 0.20 calc F 2 R .
C96 C 0.4917(3) 0.6370(3) 0.5782(2) 0.0295(7) Uani 0.80 d E 1 . .
H96A H 0.4846 0.6750 0.6196 0.035 Uiso 0.80 calc E 1 R .
H96B H 0.5019 0.6712 0.5352 0.035 Uiso 0.80 calc E 1 R .
C96B C 0.5285(10) 0.5537(9) 0.6224(8) 0.031(3) Uani 0.20 d F 2 . .
H96C H 0.5263 0.4953 0.6363 0.038 Uiso 0.20 calc F 2 R .
H96D H 0.5302 0.5918 0.6678 0.038 Uiso 0.20 calc F 2 R .
C97 C 0.5747(3) 0.6189(2) 0.5993(2) 0.0255(7) Uani 0.80 d E 1 . .
H97A H 0.5667 0.5898 0.6449 0.031 Uiso 0.80 calc E 1 R .
H97B H 0.5771 0.5754 0.5598 0.031 Uiso 0.80 calc E 1 R .
C97B C 0.6174(14) 0.6057(9) 0.5912(11) 0.046(4) Uani 0.20 d F 2 . U
H97C H 0.6644 0.5843 0.6080 0.055 Uiso 0.20 calc F 2 R .
H97D H 0.6024 0.5904 0.5369 0.055 Uiso 0.20 calc F 2 R .
C100 C 0.7918(3) 0.5506(3) 0.7794(2) 0.0364(9) Uani 0.80 d A 1 D .
H100 H 0.8517 0.5944 0.8139 0.044 Uiso 0.80 calc A 1 R .


_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
Cl1 C100 1.769(4) . ?
Cl1B C1A 1.741(16) . ?
Cl2 C100 1.750(4) . ?
Cl2B C1A 1.789(15) . ?
Cl3 C100 1.754(4) . ?
Cl3B C1A 1.769(16) . ?
O4 C4 1.371(3) . ?
O4 C37 1.425(4) . ?
O6 C6 1.375(3) . ?
O6 C33 1.422(3) . ?
O11 C11 1.369(3) . ?
O11 C47 1.422(4) . ?
O11 C47B 1.361(12) . ?
O13 C13 1.389(3) . ?
O13 C34 1.409(3) . ?
O18 H18 0.827(19) . ?
O18 C18 1.377(3) . ?
O20 C20 1.382(3) . ?
O20 C35 1.423(4) . ?
O25 H25 0.814(19) . ?
O25 C25 1.365(3) . ?
O27 C27 1.376(3) . ?
O27 C36 1.413(3) . ?
O39 C38 1.416(4) . ?
O39 C40 1.453(4) . ?
O39 C40B 1.357(14) . ?
O42 C41 1.410(4) . ?
O42 C43 1.436(5) . ?
O42B C41B 1.434(17) . ?
O42B C43B 1.33(2) . ?
O45 C44 1.441(4) . ?
O45 C46 1.422(4) . ?
O45B C44B 1.433(17) . ?
O45B C46B 1.413(16) . ?
O54 C54 1.373(3) . ?
O54 C83 1.432(3) . ?
O56 C56 1.377(3) . ?
O56 C87 1.437(4) . ?
O61 C61 1.377(3) . ?
O61 C84 1.419(3) . ?
O63 H63 0.814(18) . ?
O63 C63 1.359(3) . ?
O68 C68 1.375(3) . ?
O68 C85 1.367(4) . ?
O70 H70 0.808(18) . ?
O70 C70 1.381(3) . ?
O75 C75 1.379(3) . ?
O75 C86 1.424(3) . ?
O77 C77 1.389(3) . ?
O77 C97 1.410(4) . ?
O77 C97B 1.422(13) . ?
O89 C88 1.419(4) . ?
O89 C90 1.403(4) . ?
O89 C90B 1.577(18) . ?
O92 C91 1.406(5) . ?
O92 C93 1.430(4) . ?
O92B C91B 1.397(15) . ?
O92B C93B 1.44(3) . ?
O95 C94 1.429(5) . ?
O95 C96 1.426(5) . ?
O95B C94B 1.396(14) . ?
O95B C96B 1.381(15) . ?
O104 H10A 0.830(18) . ?
O104 H10B 0.807(18) . ?
O105 H10C 0.828(19) . ?
O105 H10D 0.850(18) . ?
C1 C2 1.397(3) . ?
C1 C6 1.398(4) . ?
C1 C28 1.515(3) . ?
C1A H1A 1.0000 . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C4 1.403(4) . ?
C3 C7 1.520(3) . ?
C4 C5 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.518(4) . ?
C7 C29 1.536(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.395(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 C11 1.398(3) . ?
C10 C14 1.525(4) . ?
C11 C12 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.518(4) . ?
C14 C30 1.533(4) . ?
C15 C16 1.403(4) . ?
C15 C20 1.397(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 C18 1.396(4) . ?
C17 C21 1.523(3) . ?
C18 C19 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.525(3) . ?
C21 C31 1.532(4) . ?
C22 C23 1.404(4) . ?
C22 C27 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C24 C25 1.401(3) . ?
C24 C28 1.524(3) . ?
C25 C26 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C28 H28 1.0000 . ?
C28 C32 1.535(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.496(5) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.513(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(5) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.495(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.501(4) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.581(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C51 C52 1.399(4) . ?
C51 C56 1.395(4) . ?
C51 C78 1.522(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(3) . ?
C53 C54 1.397(4) . ?
C53 C57 1.519(3) . ?
C54 C55 1.399(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(4) . ?
C57 H57 1.0000 . ?
C57 C58 1.522(3) . ?
C57 C79 1.530(4) . ?
C58 C59 1.400(3) . ?
C58 C63 1.395(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(4) . ?
C60 C61 1.399(3) . ?
C60 C64 1.524(3) . ?
C61 C62 1.396(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.402(4) . ?
C64 H64 1.0000 . ?
C64 C65 1.518(3) . ?
C64 C80 1.537(3) . ?
C65 C66 1.401(3) . ?
C65 C70 1.396(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(4) . ?
C67 C68 1.396(4) . ?
C67 C71 1.523(4) . ?
C68 C69 1.396(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.396(4) . ?
C71 H71 1.0000 . ?
C71 C72 1.530(4) . ?
C71 C81 1.524(4) . ?
C72 C73 1.398(4) . ?
C72 C77 1.401(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.394(4) . ?
C74 C75 1.400(3) . ?
C74 C78 1.519(4) . ?
C75 C76 1.384(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.398(4) . ?
C78 H78 1.0000 . ?
C78 C82 1.531(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.506(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.495(5) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C90B C91B 1.487(16) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.511(6) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C93B C94B 1.57(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.494(5) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C96B C97B 1.473(16) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C100 H100 1.0000 . ?

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
C4 O4 C37 118.4(2) . . ?
C6 O6 C33 118.1(2) . . ?
C11 O11 C47 117.9(2) . . ?
C47B O11 C11 141.4(7) . . ?
C13 O13 C34 117.0(2) . . ?
C18 O18 H18 110(3) . . ?
C20 O20 C35 116.5(2) . . ?
C25 O25 H25 111(3) . . ?
C27 O27 C36 117.8(2) . . ?
C38 O39 C40 114.4(3) . . ?
C40B O39 C38 102.7(8) . . ?
C41 O42 C43 110.6(3) . . ?
C43B O42B C41B 112.0(15) . . ?
C46 O45 C44 116.0(3) . . ?
C46B O45B C44B 113.9(16) . . ?
C54 O54 C83 117.4(2) . . ?
C56 O56 C87 117.0(2) . . ?
C61 O61 C84 117.4(2) . . ?
C63 O63 H63 117(2) . . ?
C85 O68 C68 118.9(3) . . ?
C70 O70 H70 110(3) . . ?
C75 O75 C86 116.4(2) . . ?
C77 O77 C97 119.5(3) . . ?
C77 O77 C97B 111.4(8) . . ?
C88 O89 C90B 127.1(6) . . ?
C90 O89 C88 113.2(3) . . ?
C91 O92 C93 112.8(3) . . ?
C91B O92B C93B 109.5(14) . . ?
C96 O95 C94 112.5(4) . . ?
C96B O95B C94B 115.3(12) . . ?
H10A O104 H10B 106(4) . . ?
H10C O105 H10D 106(4) . . ?
C2 C1 C6 117.0(2) . . ?
C2 C1 C28 122.5(2) . . ?
C6 C1 C28 120.5(2) . . ?
Cl1B C1A Cl2B 110.1(9) . . ?
Cl1B C1A Cl3B 108.0(9) . . ?
Cl1B C1A H1A 109.8 . . ?
Cl2B C1A H1A 109.8 . . ?
Cl3B C1A Cl2B 109.3(10) . . ?
Cl3B C1A H1A 109.8 . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.5(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 117.8(2) . . ?
C2 C3 C7 122.8(2) . . ?
C4 C3 C7 119.4(2) . . ?
O4 C4 C3 115.6(2) . . ?
O4 C4 C5 123.7(2) . . ?
C5 C4 C3 120.7(2) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
O6 C6 C1 115.4(2) . . ?
O6 C6 C5 123.0(2) . . ?
C5 C6 C1 121.5(2) . . ?
C3 C7 H7 106.9 . . ?
C3 C7 C29 113.5(2) . . ?
C8 C7 C3 112.7(2) . . ?
C8 C7 H7 106.9 . . ?
C8 C7 C29 109.7(2) . . ?
C29 C7 H7 106.9 . . ?
C9 C8 C7 122.7(2) . . ?
C9 C8 C13 117.9(2) . . ?
C13 C8 C7 119.3(2) . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.7(2) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 117.7(2) . . ?
C9 C10 C14 122.5(2) . . ?
C11 C10 C14 119.7(2) . . ?
O11 C11 C10 116.3(2) . . ?
O11 C11 C12 122.4(2) . . ?
C12 C11 C10 121.3(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
O13 C13 C8 116.4(2) . . ?
O13 C13 C12 122.2(2) . . ?
C12 C13 C8 121.4(2) . . ?
C10 C14 H14 106.9 . . ?
C10 C14 C30 108.5(2) . . ?
C15 C14 C10 114.0(2) . . ?
C15 C14 H14 106.9 . . ?
C15 C14 C30 113.2(2) . . ?
C30 C14 H14 106.9 . . ?
C16 C15 C14 123.1(3) . . ?
C20 C15 C14 119.8(2) . . ?
C20 C15 C16 117.0(2) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.6(2) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 116.8(2) . . ?
C16 C17 C21 123.2(2) . . ?
C18 C17 C21 119.9(2) . . ?
O18 C18 C17 118.2(2) . . ?
O18 C18 C19 120.2(2) . . ?
C19 C18 C17 121.6(2) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
O20 C20 C15 117.0(2) . . ?
O20 C20 C19 121.8(3) . . ?
C19 C20 C15 121.2(2) . . ?
C17 C21 H21 106.7 . . ?
C17 C21 C22 113.2(2) . . ?
C17 C21 C31 114.0(2) . . ?
C22 C21 H21 106.7 . . ?
C22 C21 C31 109.1(2) . . ?
C31 C21 H21 106.7 . . ?
C23 C22 C21 122.7(2) . . ?
C27 C22 C21 120.0(2) . . ?
C27 C22 C23 117.3(2) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.1(2) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 C28 123.2(2) . . ?
C25 C24 C28 119.3(2) . . ?
O25 C25 C24 117.1(2) . . ?
O25 C25 C26 121.5(2) . . ?
C26 C25 C24 121.4(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.2 . . ?
O27 C27 C22 115.6(2) . . ?
O27 C27 C26 123.0(2) . . ?
C26 C27 C22 121.4(2) . . ?
C1 C28 C24 113.1(2) . . ?
C1 C28 H28 106.8 . . ?
C1 C28 C32 113.8(2) . . ?
C24 C28 H28 106.8 . . ?
C24 C28 C32 109.0(2) . . ?
C32 C28 H28 106.8 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
O4 C37 C38 109.1(3) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
O39 C38 C37 114.9(3) . . ?
O39 C38 H38A 108.6 . . ?
O39 C38 H38B 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
O39 C40 H40A 109.7 . . ?
O39 C40 H40B 109.7 . . ?
O39 C40 C41 109.8(3) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
O39 C40B H40C 112.1 . . ?
O39 C40B H40D 112.1 . . ?
O39 C40B C41B 98.2(12) . . ?
H40C C40B H40D 109.8 . . ?
C41B C40B H40C 112.1 . . ?
C41B C40B H40D 112.1 . . ?
O42 C41 C40 111.7(3) . . ?
O42 C41 H41A 109.3 . . ?
O42 C41 H41B 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
O42B C41B C40B 112.7(16) . . ?
O42B C41B H41C 109.0 . . ?
O42B C41B H41D 109.0 . . ?
C40B C41B H41C 109.0 . . ?
C40B C41B H41D 109.0 . . ?
H41C C41B H41D 107.8 . . ?
O42 C43 H43A 108.6 . . ?
O42 C43 H43B 108.6 . . ?
O42 C43 C44 114.5(3) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
O42B C43B H43C 110.8 . . ?
O42B C43B H43D 110.8 . . ?
O42B C43B C44B 104.6(17) . . ?
H43C C43B H43D 108.9 . . ?
C44B C43B H43C 110.8 . . ?
C44B C43B H43D 110.8 . . ?
O45 C44 C43 108.0(3) . . ?
O45 C44 H44A 110.1 . . ?
O45 C44 H44B 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O45B C44B C43B 113.9(18) . . ?
O45B C44B H44C 108.8 . . ?
O45B C44B H44D 108.8 . . ?
C43B C44B H44C 108.8 . . ?
C43B C44B H44D 108.8 . . ?
H44C C44B H44D 107.7 . . ?
O45 C46 H46A 109.1 . . ?
O45 C46 H46B 109.1 . . ?
O45 C46 C47 112.6(3) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
O45B C46B H46C 111.0 . . ?
O45B C46B H46D 111.0 . . ?
O45B C46B C47B 104.0(13) . . ?
H46C C46B H46D 109.0 . . ?
C47B C46B H46C 111.0 . . ?
C47B C46B H46D 111.0 . . ?
O11 C47 C46 109.3(3) . . ?
O11 C47 H47A 109.8 . . ?
O11 C47 H47B 109.8 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
O11 C47B C46B 85.6(9) . . ?
O11 C47B H47C 114.4 . . ?
O11 C47B H47D 114.4 . . ?
C46B C47B H47C 114.4 . . ?
C46B C47B H47D 114.4 . . ?
H47C C47B H47D 111.5 . . ?
C52 C51 C78 122.9(3) . . ?
C56 C51 C52 117.3(2) . . ?
C56 C51 C78 119.7(2) . . ?
C51 C52 H52 118.1 . . ?
C53 C52 C51 123.7(2) . . ?
C53 C52 H52 118.1 . . ?
C52 C53 C54 116.9(2) . . ?
C52 C53 C57 123.2(2) . . ?
C54 C53 C57 119.9(2) . . ?
O54 C54 C53 116.2(2) . . ?
O54 C54 C55 122.7(2) . . ?
C53 C54 C55 121.1(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
O56 C56 C51 116.8(2) . . ?
O56 C56 C55 122.2(2) . . ?
C55 C56 C51 121.0(2) . . ?
C53 C57 H57 107.1 . . ?
C53 C57 C58 112.9(2) . . ?
C53 C57 C79 113.8(2) . . ?
C58 C57 H57 107.1 . . ?
C58 C57 C79 108.6(2) . . ?
C79 C57 H57 107.1 . . ?
C59 C58 C57 122.8(2) . . ?
C63 C58 C57 119.2(2) . . ?
C63 C58 C59 117.9(2) . . ?
C58 C59 H59 118.5 . . ?
C60 C59 C58 123.0(2) . . ?
C60 C59 H59 118.5 . . ?
C59 C60 C61 117.5(2) . . ?
C59 C60 C64 122.5(2) . . ?
C61 C60 C64 120.0(2) . . ?
O61 C61 C60 116.2(2) . . ?
O61 C61 C62 122.5(2) . . ?
C62 C61 C60 121.3(2) . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.5(2) . . ?
C63 C62 H62 120.2 . . ?
O63 C63 C58 118.0(2) . . ?
O63 C63 C62 121.3(2) . . ?
C58 C63 C62 120.7(2) . . ?
C60 C64 H64 106.7 . . ?
C60 C64 C80 109.3(2) . . ?
C65 C64 C60 113.3(2) . . ?
C65 C64 H64 106.7 . . ?
C65 C64 C80 113.6(2) . . ?
C80 C64 H64 106.7 . . ?
C66 C65 C64 122.7(2) . . ?
C70 C65 C64 120.1(2) . . ?
C70 C65 C66 117.1(2) . . ?
C65 C66 H66 118.1 . . ?
C67 C66 C65 123.7(2) . . ?
C67 C66 H66 118.1 . . ?
C66 C67 C68 117.2(2) . . ?
C66 C67 C71 123.4(2) . . ?
C68 C67 C71 119.4(2) . . ?
O68 C68 C67 115.3(2) . . ?
O68 C68 C69 123.4(2) . . ?
C67 C68 C69 121.3(2) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.6(2) . . ?
C70 C69 H69 120.2 . . ?
O70 C70 C65 118.0(2) . . ?
O70 C70 C69 120.8(2) . . ?
C69 C70 C65 121.2(2) . . ?
C67 C71 H71 106.6 . . ?
C67 C71 C72 111.9(2) . . ?
C67 C71 C81 113.8(2) . . ?
C72 C71 H71 106.6 . . ?
C81 C71 H71 106.6 . . ?
C81 C71 C72 110.7(2) . . ?
C73 C72 C71 122.4(2) . . ?
C73 C72 C77 117.6(2) . . ?
C77 C72 C71 119.9(2) . . ?
C72 C73 H73 118.6 . . ?
C74 C73 C72 122.8(2) . . ?
C74 C73 H73 118.6 . . ?
C73 C74 C75 117.7(2) . . ?
C73 C74 C78 123.0(2) . . ?
C75 C74 C78 119.3(2) . . ?
O75 C75 C74 116.8(2) . . ?
O75 C75 C76 121.7(2) . . ?
C76 C75 C74 121.4(3) . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.5(2) . . ?
C77 C76 H76 120.3 . . ?
O77 C77 C72 116.0(2) . . ?
O77 C77 C76 122.9(2) . . ?
C76 C77 C72 121.0(2) . . ?
C51 C78 H78 106.7 . . ?
C51 C78 C82 113.3(2) . . ?
C74 C78 C51 114.1(2) . . ?
C74 C78 H78 106.7 . . ?
C74 C78 C82 108.7(2) . . ?
C82 C78 H78 106.7 . . ?
C57 C79 H79A 109.5 . . ?
C57 C79 H79B 109.5 . . ?
C57 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C64 C80 H80A 109.5 . . ?
C64 C80 H80B 109.5 . . ?
C64 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O54 C83 H83A 109.5 . . ?
O54 C83 H83B 109.5 . . ?
O54 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O61 C84 H84A 109.5 . . ?
O61 C84 H84B 109.5 . . ?
O61 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O68 C85 H85A 109.5 . . ?
O68 C85 H85B 109.5 . . ?
O68 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O75 C86 H86A 109.5 . . ?
O75 C86 H86B 109.5 . . ?
O75 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O56 C87 H87A 109.9 . . ?
O56 C87 H87B 109.9 . . ?
O56 C87 C88 109.1(3) . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
O89 C88 C87 113.1(3) . . ?
O89 C88 H88A 109.0 . . ?
O89 C88 H88B 109.0 . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
O89 C90 H90A 110.1 . . ?
O89 C90 H90B 110.1 . . ?
O89 C90 C91 107.9(3) . . ?
H90A C90 H90B 108.4 . . ?
C91 C90 H90A 110.1 . . ?
C91 C90 H90B 110.1 . . ?
O89 C90B H90C 108.8 . . ?
O89 C90B H90D 108.8 . . ?
H90C C90B H90D 107.7 . . ?
C91B C90B O89 113.7(13) . . ?
C91B C90B H90C 108.8 . . ?
C91B C90B H90D 108.8 . . ?
O92 C91 C90 107.7(3) . . ?
O92 C91 H91A 110.2 . . ?
O92 C91 H91B 110.2 . . ?
C90 C91 H91A 110.2 . . ?
C90 C91 H91B 110.2 . . ?
H91A C91 H91B 108.5 . . ?
O92B C91B C90B 108.7(15) . . ?
O92B C91B H91C 109.9 . . ?
O92B C91B H91D 109.9 . . ?
C90B C91B H91C 109.9 . . ?
C90B C91B H91D 109.9 . . ?
H91C C91B H91D 108.3 . . ?
O92 C93 H93A 109.7 . . ?
O92 C93 H93B 109.7 . . ?
O92 C93 C94 109.7(3) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.7 . . ?
C94 C93 H93B 109.7 . . ?
O92B C93B H93C 108.7 . . ?
O92B C93B H93D 108.7 . . ?
O92B C93B C94B 114.2(15) . . ?
H93C C93B H93D 107.6 . . ?
C94B C93B H93C 108.7 . . ?
C94B C93B H93D 108.7 . . ?
O95 C94 C93 111.7(3) . . ?
O95 C94 H94A 109.3 . . ?
O95 C94 H94B 109.3 . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.3 . . ?
H94A C94 H94B 107.9 . . ?
O95B C94B C93B 107.1(16) . . ?
O95B C94B H94C 110.3 . . ?
O95B C94B H94D 110.3 . . ?
C93B C94B H94C 110.3 . . ?
C93B C94B H94D 110.3 . . ?
H94C C94B H94D 108.5 . . ?
O95 C96 H96A 110.4 . . ?
O95 C96 H96B 110.4 . . ?
O95 C96 C97 106.7(3) . . ?
H96A C96 H96B 108.6 . . ?
C97 C96 H96A 110.4 . . ?
C97 C96 H96B 110.4 . . ?
O95B C96B H96C 108.9 . . ?
O95B C96B H96D 108.9 . . ?
O95B C96B C97B 113.3(15) . . ?
H96C C96B H96D 107.7 . . ?
C97B C96B H96C 108.9 . . ?
C97B C96B H96D 108.9 . . ?
O77 C97 C96 109.0(3) . . ?
O77 C97 H97A 109.9 . . ?
O77 C97 H97B 109.9 . . ?
C96 C97 H97A 109.9 . . ?
C96 C97 H97B 109.9 . . ?
H97A C97 H97B 108.3 . . ?
O77 C97B C96B 114.1(13) . . ?
O77 C97B H97C 108.7 . . ?
O77 C97B H97D 108.7 . . ?
C96B C97B H97C 108.7 . . ?
C96B C97B H97D 108.7 . . ?
H97C C97B H97D 107.6 . . ?
Cl1 C100 H100 108.3 . . ?
Cl2 C100 Cl1 111.4(2) . . ?
Cl2 C100 Cl3 110.3(2) . . ?
Cl2 C100 H100 108.3 . . ?
Cl3 C100 Cl1 110.0(2) . . ?
Cl3 C100 H100 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18 O39 0.827(18) 2.140(19) 2.966(3) 175(3) 2_777
O25 H25 O105 0.814(19) 1.95(2) 2.757(3) 170(4) 2_667
O63 H63 O104 0.814(18) 1.937(19) 2.750(3) 175(4) 1_665
O70 H70 O89 0.808(18) 2.08(2) 2.869(3) 167(3) 2_676
O104 H10A O70 0.830(18) 2.11(2) 2.925(3) 167(4) 2_676
O104 H10B O54 0.807(18) 2.36(3) 2.996(3) 136(3) 2_676
O105 H10C O18 0.828(19) 2.14(2) 2.963(3) 171(4) .
O105 H10D O6 0.850(18) 2.42(3) 2.985(3) 125(3) .

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
O4 C4 C5 C6 -178.3(2) . . . . ?
O4 C37 C38 O39 -86.2(3) . . . . ?
O11 C11 C12 C13 -177.7(2) . . . . ?
O18 C18 C19 C20 179.3(2) . . . . ?
O25 C25 C26 C27 179.3(2) . . . . ?
O39 C40 C41 O42 -81.7(4) . . . . ?
O39 C40B C41B O42B 70.8(18) . . . . ?
O42 C43 C44 O45 74.1(4) . . . . ?
O42B C43B C44B O45B 80(2) . . . . ?
O45 C46 C47 O11 -78.9(3) . . . . ?
O45B C46B C47B O11 -164.7(16) . . . . ?
O54 C54 C55 C56 -179.2(2) . . . . ?
O56 C87 C88 O89 69.7(4) . . . . ?
O61 C61 C62 C63 -179.0(2) . . . . ?
O68 C68 C69 C70 177.8(2) . . . . ?
O75 C75 C76 C77 179.3(2) . . . . ?
O89 C90 C91 O92 -63.0(4) . . . . ?
O89 C90B C91B O92B 86.2(17) . . . . ?
O92 C93 C94 O95 -79.3(4) . . . . ?
O92B C93B C94B O95B -71.3(19) . . . . ?
O95 C96 C97 O77 174.5(3) . . . . ?
O95B C96B C97B O77 95.9(18) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C7 -177.5(2) . . . . ?
C2 C1 C6 O6 179.3(2) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C1 C28 C24 103.4(3) . . . . ?
C2 C1 C28 C32 -21.8(3) . . . . ?
C2 C3 C4 O4 178.2(2) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C2 C3 C7 C8 -110.2(3) . . . . ?
C2 C3 C7 C29 15.3(4) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C3 C7 C8 C9 29.4(4) . . . . ?
C3 C7 C8 C13 -153.5(2) . . . . ?
C4 O4 C37 C38 174.9(2) . . . . ?
C4 C3 C7 C8 71.6(3) . . . . ?
C4 C3 C7 C29 -163.0(2) . . . . ?
C4 C5 C6 O6 179.5(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C28 C24 -77.9(3) . . . . ?
C6 C1 C28 C32 157.0(2) . . . . ?
C7 C3 C4 O4 -3.5(3) . . . . ?
C7 C3 C4 C5 176.3(2) . . . . ?
C7 C8 C9 C10 177.7(2) . . . . ?
C7 C8 C13 O13 1.4(4) . . . . ?
C7 C8 C13 C12 -179.9(2) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C8 C9 C10 C14 -175.3(2) . . . . ?
C9 C8 C13 O13 178.6(2) . . . . ?
C9 C8 C13 C12 -2.7(4) . . . . ?
C9 C10 C11 O11 175.8(2) . . . . ?
C9 C10 C11 C12 -1.9(4) . . . . ?
C9 C10 C14 C15 -27.7(4) . . . . ?
C9 C10 C14 C30 99.4(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C10 C14 C15 C16 100.4(3) . . . . ?
C10 C14 C15 C20 -84.1(3) . . . . ?
C11 O11 C47 C46 156.5(3) . . . . ?
C11 O11 C47B C46B 96.7(13) . . . . ?
C11 C10 C14 C15 155.4(2) . . . . ?
C11 C10 C14 C30 -77.5(3) . . . . ?
C11 C12 C13 O13 -178.9(2) . . . . ?
C11 C12 C13 C8 2.5(4) . . . . ?
C13 C8 C9 C10 0.6(4) . . . . ?
C14 C10 C11 O11 -7.1(4) . . . . ?
C14 C10 C11 C12 175.2(2) . . . . ?
C14 C15 C16 C17 175.3(2) . . . . ?
C14 C15 C20 O20 5.1(4) . . . . ?
C14 C15 C20 C19 -175.6(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 C21 -176.7(2) . . . . ?
C16 C15 C20 O20 -179.1(2) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C16 C17 C18 O18 -179.4(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C16 C17 C21 C22 -105.2(3) . . . . ?
C16 C17 C21 C31 20.3(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C21 C22 C23 33.5(3) . . . . ?
C17 C21 C22 C27 -148.4(2) . . . . ?
C18 C17 C21 C22 78.0(3) . . . . ?
C18 C17 C21 C31 -156.5(2) . . . . ?
C18 C19 C20 O20 179.4(2) . . . . ?
C18 C19 C20 C15 0.1(4) . . . . ?
C20 C15 C16 C17 -0.4(4) . . . . ?
C21 C17 C18 O18 -2.4(4) . . . . ?
C21 C17 C18 C19 177.1(2) . . . . ?
C21 C22 C23 C24 178.6(2) . . . . ?
C21 C22 C27 O27 2.6(4) . . . . ?
C21 C22 C27 C26 -177.9(2) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C22 C23 C24 C28 -178.0(2) . . . . ?
C23 C22 C27 O27 -179.2(2) . . . . ?
C23 C22 C27 C26 0.3(4) . . . . ?
C23 C24 C25 O25 -178.7(2) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C23 C24 C28 C1 -30.3(3) . . . . ?
C23 C24 C28 C32 97.4(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C24 C28 C1 152.8(2) . . . . ?
C25 C24 C28 C32 -79.5(3) . . . . ?
C25 C26 C27 O27 179.2(2) . . . . ?
C25 C26 C27 C22 -0.3(4) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
C28 C1 C2 C3 179.4(2) . . . . ?
C28 C1 C6 O6 0.5(3) . . . . ?
C28 C1 C6 C5 -179.6(2) . . . . ?
C28 C24 C25 O25 -1.6(4) . . . . ?
C28 C24 C25 C26 178.1(2) . . . . ?
C29 C7 C8 C9 -98.0(3) . . . . ?
C29 C7 C8 C13 79.1(3) . . . . ?
C30 C14 C15 C16 -24.3(3) . . . . ?
C30 C14 C15 C20 151.3(2) . . . . ?
C31 C21 C22 C23 -94.6(3) . . . . ?
C31 C21 C22 C27 83.5(3) . . . . ?
C33 O6 C6 C1 -174.8(2) . . . . ?
C33 O6 C6 C5 5.4(4) . . . . ?
C34 O13 C13 C8 -152.6(3) . . . . ?
C34 O13 C13 C12 28.7(4) . . . . ?
C35 O20 C20 C15 -151.2(3) . . . . ?
C35 O20 C20 C19 29.5(4) . . . . ?
C36 O27 C27 C22 174.3(3) . . . . ?
C36 O27 C27 C26 -5.2(4) . . . . ?
C37 O4 C4 C3 179.6(2) . . . . ?
C37 O4 C4 C5 -0.2(4) . . . . ?
C38 O39 C40 C41 175.6(3) . . . . ?
C38 O39 C40B C41B 125.7(11) . . . . ?
C40 O39 C38 C37 68.3(4) . . . . ?
C40 O39 C40B C41B -109(3) . . . . ?
C40B O39 C38 C37 87.8(8) . . . . ?
C40B O39 C40 C41 114(2) . . . . ?
C41 O42 C43 C44 70.7(4) . . . . ?
C41B O42B C43B C44B -132.5(18) . . . . ?
C43 O42 C41 C40 172.9(3) . . . . ?
C43B O42B C41B C40B 175.1(17) . . . . ?
C44 O45 C46 C47 89.5(4) . . . . ?
C44B O45B C46B C47B 169.4(16) . . . . ?
C46 O45 C44 C43 -147.6(3) . . . . ?
C46B O45B C44B C43B -82(2) . . . . ?
C47 O11 C11 C10 163.9(3) . . . . ?
C47 O11 C11 C12 -18.4(4) . . . . ?
C47 O11 C47B C46B 149.7(18) . . . . ?
C47B O11 C11 C10 -167.8(10) . . . . ?
C47B O11 C11 C12 9.9(11) . . . . ?
C47B O11 C47 C46 10.8(13) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C51 C52 C53 C57 -178.5(2) . . . . ?
C52 C51 C56 O56 -179.8(2) . . . . ?
C52 C51 C56 C55 1.2(4) . . . . ?
C52 C51 C78 C74 103.7(3) . . . . ?
C52 C51 C78 C82 -21.5(4) . . . . ?
C52 C53 C54 O54 179.8(2) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C52 C53 C57 C58 -105.8(3) . . . . ?
C52 C53 C57 C79 18.5(3) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C53 C57 C58 C59 33.7(3) . . . . ?
C53 C57 C58 C63 -149.9(2) . . . . ?
C54 C53 C57 C58 75.6(3) . . . . ?
C54 C53 C57 C79 -160.1(2) . . . . ?
C54 C55 C56 O56 179.8(2) . . . . ?
C54 C55 C56 C51 -1.2(4) . . . . ?
C56 O56 C87 C88 -174.8(2) . . . . ?
C56 C51 C52 C53 -0.7(4) . . . . ?
C56 C51 C78 C74 -79.3(3) . . . . ?
C56 C51 C78 C82 155.5(3) . . . . ?
C57 C53 C54 O54 -1.5(3) . . . . ?
C57 C53 C54 C55 178.6(2) . . . . ?
C57 C58 C59 C60 177.7(2) . . . . ?
C57 C58 C63 O63 3.3(3) . . . . ?
C57 C58 C63 C62 -177.4(2) . . . . ?
C58 C59 C60 C61 -1.0(4) . . . . ?
C58 C59 C60 C64 -179.1(2) . . . . ?
C59 C58 C63 O63 179.8(2) . . . . ?
C59 C58 C63 C62 -0.9(4) . . . . ?
C59 C60 C61 O61 179.5(2) . . . . ?
C59 C60 C61 C62 0.1(4) . . . . ?
C59 C60 C64 C65 -30.2(3) . . . . ?
C59 C60 C64 C80 97.7(3) . . . . ?
C60 C61 C62 C63 0.3(4) . . . . ?
C60 C64 C65 C66 105.6(3) . . . . ?
C60 C64 C65 C70 -77.9(3) . . . . ?
C61 C60 C64 C65 151.7(2) . . . . ?
C61 C60 C64 C80 -80.4(3) . . . . ?
C61 C62 C63 O63 179.4(2) . . . . ?
C61 C62 C63 C58 0.1(4) . . . . ?
C63 C58 C59 C60 1.3(4) . . . . ?
C64 C60 C61 O61 -2.3(3) . . . . ?
C64 C60 C61 C62 178.3(2) . . . . ?
C64 C65 C66 C67 176.4(2) . . . . ?
C64 C65 C70 O70 2.5(3) . . . . ?
C64 C65 C70 C69 -177.5(2) . . . . ?
C65 C66 C67 C68 0.8(4) . . . . ?
C65 C66 C67 C71 -178.2(2) . . . . ?
C66 C65 C70 O70 179.2(2) . . . . ?
C66 C65 C70 C69 -0.8(4) . . . . ?
C66 C67 C68 O68 -178.9(2) . . . . ?
C66 C67 C68 C69 -0.4(4) . . . . ?
C66 C67 C71 C72 -107.4(3) . . . . ?
C66 C67 C71 C81 19.1(4) . . . . ?
C67 C68 C69 C70 -0.5(4) . . . . ?
C67 C71 C72 C73 31.2(3) . . . . ?
C67 C71 C72 C77 -152.8(2) . . . . ?
C68 C67 C71 C72 73.6(3) . . . . ?
C68 C67 C71 C81 -159.9(2) . . . . ?
C68 C69 C70 O70 -178.9(2) . . . . ?
C68 C69 C70 C65 1.1(4) . . . . ?
C70 C65 C66 C67 -0.2(4) . . . . ?
C71 C67 C68 O68 0.2(3) . . . . ?
C71 C67 C68 C69 178.6(2) . . . . ?
C71 C72 C73 C74 175.3(2) . . . . ?
C71 C72 C77 O77 0.7(4) . . . . ?
C71 C72 C77 C76 -176.2(2) . . . . ?
C72 C73 C74 C75 0.0(4) . . . . ?
C72 C73 C74 C78 -177.4(2) . . . . ?
C73 C72 C77 O77 177.0(2) . . . . ?
C73 C72 C77 C76 0.0(4) . . . . ?
C73 C74 C75 O75 180.0(2) . . . . ?
C73 C74 C75 C76 1.7(4) . . . . ?
C73 C74 C78 C51 -27.6(4) . . . . ?
C73 C74 C78 C82 99.9(3) . . . . ?
C74 C75 C76 C77 -2.5(4) . . . . ?
C75 C74 C78 C51 155.0(2) . . . . ?
C75 C74 C78 C82 -77.4(3) . . . . ?
C75 C76 C77 O77 -175.1(2) . . . . ?
C75 C76 C77 C72 1.6(4) . . . . ?
C77 O77 C97 C96 -69.1(4) . . . . ?
C77 O77 C97B C96B -138.3(13) . . . . ?
C77 C72 C73 C74 -0.8(4) . . . . ?
C78 C51 C52 C53 176.3(2) . . . . ?
C78 C51 C56 O56 3.1(3) . . . . ?
C78 C51 C56 C55 -175.9(2) . . . . ?
C78 C74 C75 O75 -2.6(4) . . . . ?
C78 C74 C75 C76 179.2(2) . . . . ?
C79 C57 C58 C59 -93.3(3) . . . . ?
C79 C57 C58 C63 83.0(3) . . . . ?
C80 C64 C65 C66 -20.0(3) . . . . ?
C80 C64 C65 C70 156.5(2) . . . . ?
C81 C71 C72 C73 -96.9(3) . . . . ?
C81 C71 C72 C77 79.1(3) . . . . ?
C83 O54 C54 C53 179.1(2) . . . . ?
C83 O54 C54 C55 -1.0(4) . . . . ?
C84 O61 C61 C60 -174.3(3) . . . . ?
C84 O61 C61 C62 5.0(4) . . . . ?
C85 O68 C68 C67 -161.1(3) . . . . ?
C85 O68 C68 C69 20.4(4) . . . . ?
C86 O75 C75 C74 139.9(3) . . . . ?
C86 O75 C75 C76 -41.9(4) . . . . ?
C87 O56 C56 C51 -179.4(2) . . . . ?
C87 O56 C56 C55 -0.4(4) . . . . ?
C88 O89 C90 C91 -125.2(3) . . . . ?
C88 O89 C90B C91B 178.4(9) . . . . ?
C90 O89 C88 C87 -83.5(4) . . . . ?
C90 O89 C90B C91B -120(3) . . . . ?
C90B O89 C88 C87 -60.6(10) . . . . ?
C90B O89 C90 C91 104.3(18) . . . . ?
C91 O92 C93 C94 131.8(3) . . . . ?
C91B O92B C93B C94B -70(2) . . . . ?
C93 O92 C91 C90 -177.0(3) . . . . ?
C93B O92B C91B C90B -170.2(14) . . . . ?
C94 O95 C96 C97 -171.3(3) . . . . ?
C94B O95B C96B C97B -93.7(18) . . . . ?
C96 O95 C94 C93 84.8(4) . . . . ?
C96B O95B C94B C93B 151.4(15) . . . . ?
C97 O77 C77 C72 141.3(3) . . . . ?
C97 O77 C77 C76 -41.8(4) . . . . ?
C97 O77 C97B C96B -26.9(9) . . . . ?
C97B O77 C77 C72 177.6(10) . . . . ?
C97B O77 C77 C76 -5.5(10) . . . . ?
C97B O77 C97 C96 -153.7(17) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_2-II
_database_code_depnum_ccdc_archive 'CCDC 1042088'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_audit_creation_date             2014-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_vrf_PLAT029_2-II                
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.958       
RESPONSE: Weakly diffracting crystal at resolution < 0.95 A.
;
_vrf_PLAT910_2-II                
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         16 Why ? 
RESPONSE: Strong reflections were omitted during data finalization (under
beamstopper shadow).
;
_chemical_name_common            
'C-methyl tetramethoxy resorcinarene mono-crown-5 acetonitrilesolvate'
_chemical_name_systematic        
'C-methyl tetramethoxy resorcinarene mono-crown-5 acetonitrile solvate'
_chemical_formula_moiety         'C44 H54 O11, C2 H3 N'
_chemical_formula_sum            'C46 H57 N O11'
_chemical_formula_weight         799.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H57 O11 N1'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.5554(3)
_cell_length_b                   13.43772(18)
_cell_length_c                   19.9408(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.831(2)
_cell_angle_gamma                90.00
_cell_volume                     4269.23(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7520
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0584
_cell_measurement_theta_min      3.1911
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14501
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.23
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   84.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       15.3796   57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   34.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       15.3796  -57.0000    0.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0240919000
_diffrn_orient_matrix_UB_12      0.0438608000
_diffrn_orient_matrix_UB_13      -0.0135845000
_diffrn_orient_matrix_UB_21      0.0271168000
_diffrn_orient_matrix_UB_22      0.0147102000
_diffrn_orient_matrix_UB_23      -0.0163688000
_diffrn_orient_matrix_UB_31      -0.0258041000
_diffrn_orient_matrix_UB_32      -0.0254553000
_diffrn_orient_matrix_UB_33      -0.0329083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6628
_reflns_number_total             8041
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+2.2728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O25-H25 = O18-H18
 0.82 with sigma of 0.02
 N100-C101 = N104-C103
 1.16 with sigma of 0.02
 C101-C102 = C105-C103
 1.54 with sigma of 0.02
3. Rigid bond restraints
 N100, C101, C102
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C105, C103, N104
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N100 \\sim C101 \\sim C102: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C105 \\sim C103 \\sim N104: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C101) = Uanis(N100)
Uanis(C102) = Uanis(C105)
5. Others
 Sof(N104)=Sof(C103)=Sof(C105)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(N100)=Sof(C101)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C28(H28), C21(H21), C14(H14), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C23(H23), C26(H26), C16(H16), C19(H19), C9(H9), C12(H12)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C34(H34A,
 H34B,H34C), C102(H10A,H10B,H10C), C105(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O6 O -0.16474(7) 0.18627(9) 0.18361(6) 0.0308(3) Uani 1 d . . . .
O4 O 0.12731(7) 0.08829(8) 0.28430(6) 0.0260(3) Uani 1 d . . . .
O27 O -0.35737(7) 0.39383(9) -0.11649(7) 0.0357(3) Uani 1 d . . . .
O25 O -0.38249(7) 0.08153(9) -0.00777(7) 0.0335(3) Uani 1 d . . D .
H25 H -0.4344(10) 0.0937(15) -0.0314(11) 0.040 Uiso 1 d . . DR .
O20 O 0.14491(7) 0.38506(8) 0.18804(6) 0.0266(3) Uani 1 d . . . .
O18 O -0.15136(7) 0.46057(9) 0.09208(7) 0.0290(3) Uani 1 d . . D .
H18 H -0.1357(12) 0.4942(14) 0.1315(9) 0.035 Uiso 1 d . . DR .
O13 O 0.27795(7) -0.03899(9) 0.20943(7) 0.0364(3) Uani 1 d . . . .
O11 O 0.30736(7) 0.27828(9) 0.10615(6) 0.0295(3) Uani 1 d . . . .
O39 O 0.29861(7) 0.25305(9) 0.38585(7) 0.0354(3) Uani 1 d . . . .
O42 O 0.45300(7) 0.37739(10) 0.42353(7) 0.0378(3) Uani 1 d . . . .
O45 O 0.44546(8) 0.40382(10) 0.27412(7) 0.0380(3) Uani 1 d . . . .
N100 N 0.4733(3) 0.9517(6) 0.4639(4) 0.158(4) Uani 0.505(5) d . 1 D U
N104 N 0.4171(5) 0.7481(7) 0.3713(4) 0.152(4) Uani 0.495(5) d . 2 D U
C3 C 0.03143(9) 0.02938(11) 0.16653(8) 0.0194(3) Uani 1 d . . . .
C2 C -0.05180(9) 0.02122(11) 0.11463(8) 0.0194(3) Uani 1 d . . . .
H2 H -0.0640 -0.0213 0.0733 0.023 Uiso 1 calc . . R .
C1 C -0.11792(9) 0.07216(11) 0.12024(8) 0.0197(3) Uani 1 d . . . .
C6 C -0.09813(10) 0.13721(11) 0.18013(8) 0.0217(3) Uani 1 d . . . .
C5 C -0.01658(10) 0.14488(12) 0.23414(8) 0.0239(3) Uani 1 d . . . .
H5 H -0.0041 0.1877 0.2753 0.029 Uiso 1 calc . . R .
C4 C 0.04651(9) 0.08967(12) 0.22747(8) 0.0217(3) Uani 1 d . . . .
C28 C -0.20898(9) 0.05681(11) 0.06605(8) 0.0202(3) Uani 1 d . . . .
H28 H -0.2413 0.0459 0.0965 0.024 Uiso 1 calc . . R .
C24 C -0.24802(9) 0.14725(12) 0.01753(8) 0.0212(3) Uani 1 d . . . .
C23 C -0.20093(10) 0.22389(11) 0.00678(8) 0.0206(3) Uani 1 d . . . .
H23 H -0.1415 0.2194 0.0309 0.025 Uiso 1 calc . . R .
C22 C -0.23614(10) 0.30689(12) -0.03738(8) 0.0224(3) Uani 1 d . . . .
C27 C -0.32378(10) 0.31096(12) -0.07311(9) 0.0259(4) Uani 1 d . . . .
C26 C -0.37301(10) 0.23615(13) -0.06423(9) 0.0280(4) Uani 1 d . . . .
H26 H -0.4325 0.2399 -0.0891 0.034 Uiso 1 calc . . R .
C25 C -0.33489(10) 0.15533(12) -0.01868(9) 0.0250(4) Uani 1 d . . . .
C21 C -0.18235(10) 0.38913(12) -0.04816(9) 0.0239(3) Uani 1 d . . . .
H21 H -0.2093 0.4541 -0.0465 0.029 Uiso 1 calc . . R .
C17 C -0.09456(10) 0.39013(11) 0.01392(8) 0.0214(3) Uani 1 d . . . .
C16 C -0.02344(10) 0.35512(11) 0.00623(9) 0.0219(3) Uani 1 d . . . .
H16 H -0.0305 0.3312 -0.0408 0.026 Uiso 1 calc . . R .
C15 C 0.05676(10) 0.35333(11) 0.06330(9) 0.0212(3) Uani 1 d . . . .
C20 C 0.06524(10) 0.38896(11) 0.13234(8) 0.0217(3) Uani 1 d . . . .
C19 C -0.00324(10) 0.42594(12) 0.14213(9) 0.0237(3) Uani 1 d . . . .
H19 H 0.0038 0.4510 0.1889 0.028 Uiso 1 calc . . R .
C18 C -0.08211(10) 0.42604(11) 0.08318(9) 0.0230(3) Uani 1 d . . . .
C14 C 0.13455(10) 0.31965(11) 0.05374(9) 0.0222(3) Uani 1 d . . . .
H14 H 0.1772 0.3738 0.0743 0.027 Uiso 1 calc . . R .
C10 C 0.17412(10) 0.22532(11) 0.09699(8) 0.0206(3) Uani 1 d . . . .
C9 C 0.12637(10) 0.15113(11) 0.10932(8) 0.0208(3) Uani 1 d . . . .
H9 H 0.0675 0.1610 0.0912 0.025 Uiso 1 calc . . R .
C8 C 0.16004(9) 0.06319(12) 0.14677(8) 0.0208(3) Uani 1 d . . . .
C13 C 0.24678(10) 0.04929(12) 0.17296(9) 0.0241(3) Uani 1 d . . . .
C12 C 0.29665(10) 0.12156(13) 0.16178(9) 0.0267(4) Uani 1 d . . . .
H12 H 0.3556 0.1118 0.1801 0.032 Uiso 1 calc . . R .
C11 C 0.26028(10) 0.20840(12) 0.12368(8) 0.0226(3) Uani 1 d . . . .
C7 C 0.10525(9) -0.01766(12) 0.15746(8) 0.0220(3) Uani 1 d . . . .
H7 H 0.1400 -0.0530 0.2046 0.026 Uiso 1 calc . . R .
C32 C -0.22155(10) -0.03657(12) 0.01861(9) 0.0263(4) Uani 1 d . . . .
H32A H -0.1909 -0.0293 -0.0124 0.039 Uiso 1 calc . . GR .
H32B H -0.2815 -0.0454 -0.0129 0.039 Uiso 1 calc . . GR .
H32C H -0.2004 -0.0948 0.0507 0.039 Uiso 1 calc . . GR .
C31 C -0.18286(11) 0.38002(14) -0.12500(9) 0.0318(4) Uani 1 d . . . .
H31A H -0.1463 0.4312 -0.1308 0.048 Uiso 1 calc . . GR .
H31B H -0.2402 0.3891 -0.1629 0.048 Uiso 1 calc . . GR .
H31C H -0.1624 0.3140 -0.1304 0.048 Uiso 1 calc . . GR .
C30 C 0.11966(11) 0.30549(13) -0.02711(9) 0.0284(4) Uani 1 d . . . .
H30A H 0.0815 0.2493 -0.0483 0.043 Uiso 1 calc . . GR .
H30B H 0.1733 0.2921 -0.0296 0.043 Uiso 1 calc . . GR .
H30C H 0.0947 0.3661 -0.0551 0.043 Uiso 1 calc . . GR .
C29 C 0.08073(11) -0.09421(12) 0.09496(10) 0.0285(4) Uani 1 d . . . .
H29A H 0.0478 -0.0615 0.0476 0.043 Uiso 1 calc . . GR .
H29B H 0.0471 -0.1470 0.1032 0.043 Uiso 1 calc . . GR .
H29C H 0.1316 -0.1231 0.0941 0.043 Uiso 1 calc . . GR .
C33 C -0.14624(13) 0.26750(14) 0.23331(11) 0.0391(5) Uani 1 d . . . .
H33A H -0.1137 0.3174 0.2206 0.059 Uiso 1 calc . . GR .
H33B H -0.1135 0.2439 0.2839 0.059 Uiso 1 calc . . GR .
H33C H -0.1987 0.2974 0.2298 0.059 Uiso 1 calc . . GR .
C36 C -0.44606(12) 0.40118(16) -0.15190(13) 0.0505(6) Uani 1 d . . . .
H36A H -0.4689 0.3438 -0.1846 0.076 Uiso 1 calc . . GR .
H36B H -0.4619 0.4626 -0.1811 0.076 Uiso 1 calc . . GR .
H36C H -0.4687 0.4023 -0.1146 0.076 Uiso 1 calc . . GR .
C35 C 0.15774(11) 0.43175(14) 0.25622(9) 0.0336(4) Uani 1 d . . . .
H35A H 0.1491 0.5037 0.2486 0.050 Uiso 1 calc . . GR .
H35B H 0.2152 0.4189 0.2928 0.050 Uiso 1 calc . . GR .
H35C H 0.1178 0.4048 0.2741 0.050 Uiso 1 calc . . GR .
C34 C 0.35593(14) -0.07250(18) 0.21414(14) 0.0554(6) Uani 1 d . . . .
H34A H 0.3563 -0.0695 0.1652 0.083 Uiso 1 calc . . GR .
H34B H 0.3651 -0.1413 0.2321 0.083 Uiso 1 calc . . GR .
H34C H 0.4007 -0.0300 0.2485 0.083 Uiso 1 calc . . GR .
C37 C 0.16864(10) 0.18322(12) 0.30559(9) 0.0274(4) Uani 1 d . . . .
H37A H 0.1402 0.2251 0.3291 0.033 Uiso 1 calc . . R .
H37B H 0.1681 0.2188 0.2619 0.033 Uiso 1 calc . . R .
C38 C 0.25720(11) 0.16078(14) 0.35952(10) 0.0321(4) Uani 1 d . . . .
H38A H 0.2572 0.1207 0.4012 0.038 Uiso 1 calc . . R .
H38B H 0.2864 0.1226 0.3349 0.038 Uiso 1 calc . . R .
C40 C 0.37720(11) 0.23957(16) 0.44736(10) 0.0407(5) Uani 1 d . . . .
H40A H 0.4131 0.1952 0.4333 0.049 Uiso 1 calc . . R .
H40B H 0.3684 0.2077 0.4883 0.049 Uiso 1 calc . . R .
C41 C 0.41993(12) 0.33786(17) 0.47242(11) 0.0436(5) Uani 1 d . . . .
H41A H 0.3793 0.3859 0.4764 0.052 Uiso 1 calc . . R .
H41B H 0.4663 0.3299 0.5222 0.052 Uiso 1 calc . . R .
C43 C 0.39923(12) 0.44716(17) 0.37105(11) 0.0446(5) Uani 1 d . . . .
H43A H 0.3901 0.5055 0.3971 0.053 Uiso 1 calc . . R .
H43B H 0.3441 0.4160 0.3415 0.053 Uiso 1 calc . . R .
C44 C 0.43873(14) 0.47975(16) 0.32124(12) 0.0463(5) Uani 1 d . . . .
H44A H 0.4054 0.5353 0.2902 0.056 Uiso 1 calc . . R .
H44B H 0.4956 0.5056 0.3521 0.056 Uiso 1 calc . . R .
C46 C 0.36652(11) 0.37542(15) 0.21798(11) 0.0371(4) Uani 1 d . . . .
H46A H 0.3342 0.4350 0.1924 0.045 Uiso 1 calc . . R .
H46B H 0.3335 0.3382 0.2396 0.045 Uiso 1 calc . . R .
C47 C 0.38430(10) 0.31042(14) 0.16452(10) 0.0322(4) Uani 1 d . . . .
H47A H 0.4177 0.3482 0.1436 0.039 Uiso 1 calc . . R .
H47B H 0.4175 0.2518 0.1909 0.039 Uiso 1 calc . . R .
C101 C 0.4086(5) 0.9178(9) 0.4340(6) 0.158(4) Uani 0.505(5) d . 1 D U
C102 C 0.3223(10) 0.8837(18) 0.404(2) 0.069(2) Uani 0.505(5) d . 1 D U
H10A H 0.2952 0.9076 0.4348 0.103 Uiso 0.505(5) calc . 1 GR .
H10B H 0.3212 0.8108 0.4025 0.103 Uiso 0.505(5) calc . 1 GR .
H10C H 0.2922 0.9097 0.3535 0.103 Uiso 0.505(5) calc . 1 GR .
C103 C 0.3807(4) 0.8071(6) 0.3868(4) 0.091(3) Uani 0.495(5) d . 2 D U
C105 C 0.3386(11) 0.8902(18) 0.405(2) 0.069(2) Uani 0.495(5) d . 2 D U
H10D H 0.3806 0.9330 0.4418 0.103 Uiso 0.495(5) calc . 2 GR .
H10E H 0.3002 0.8643 0.4250 0.103 Uiso 0.495(5) calc . 2 GR .
H10F H 0.3067 0.9289 0.3602 0.103 Uiso 0.495(5) calc . 2 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
O6 C6 1.3694(19) . ?
O6 C33 1.417(2) . ?
O4 C4 1.3952(18) . ?
O4 C37 1.4405(19) . ?
O27 C27 1.3811(19) . ?
O27 C36 1.417(2) . ?
O25 H25 0.848(15) . ?
O25 C25 1.3718(19) . ?
O20 C20 1.3740(18) . ?
O20 C35 1.4267(19) . ?
O18 H18 0.846(14) . ?
O18 C18 1.3807(19) . ?
O13 C13 1.3789(19) . ?
O13 C34 1.406(2) . ?
O11 C11 1.3892(19) . ?
O11 C47 1.430(2) . ?
O39 C38 1.422(2) . ?
O39 C40 1.421(2) . ?
O42 C41 1.430(2) . ?
O42 C43 1.427(2) . ?
O45 C44 1.425(2) . ?
O45 C46 1.420(2) . ?
N100 N100 1.871(18) 3_676 ?
N100 C101 1.134(9) . ?
N104 C103 1.139(8) . ?
C3 C2 1.396(2) . ?
C3 C4 1.390(2) . ?
C3 C7 1.519(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(2) . ?
C1 C6 1.401(2) . ?
C1 C28 1.522(2) . ?
C6 C5 1.387(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(2) . ?
C28 H28 1.0000 . ?
C28 C24 1.525(2) . ?
C28 C32 1.531(2) . ?
C24 C23 1.393(2) . ?
C24 C25 1.391(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(2) . ?
C22 C27 1.399(2) . ?
C22 C21 1.526(2) . ?
C27 C26 1.385(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(2) . ?
C21 H21 1.0000 . ?
C21 C17 1.518(2) . ?
C21 C31 1.533(2) . ?
C17 C16 1.402(2) . ?
C17 C18 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(2) . ?
C15 C20 1.405(2) . ?
C15 C14 1.525(2) . ?
C20 C19 1.388(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(2) . ?
C14 H14 1.0000 . ?
C14 C10 1.526(2) . ?
C14 C30 1.533(2) . ?
C10 C9 1.389(2) . ?
C10 C11 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(2) . ?
C8 C13 1.399(2) . ?
C8 C7 1.524(2) . ?
C13 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(2) . ?
C7 H7 1.0000 . ?
C7 C29 1.532(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.504(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.497(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.496(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.509(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C101 C102 1.449(15) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 C105 1.466(17) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O6 C33 117.16(13) . . ?
C4 O4 C37 116.24(12) . . ?
C27 O27 C36 117.31(14) . . ?
C25 O25 H25 110.9(14) . . ?
C20 O20 C35 116.96(12) . . ?
C18 O18 H18 109.7(13) . . ?
C13 O13 C34 118.05(14) . . ?
C11 O11 C47 117.24(13) . . ?
C40 O39 C38 111.60(14) . . ?
C43 O42 C41 114.28(15) . . ?
C46 O45 C44 112.86(14) . . ?
C101 N100 N100 138.6(12) . 3_676 ?
C2 C3 C7 123.97(14) . . ?
C4 C3 C2 116.72(14) . . ?
C4 C3 C7 119.18(13) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 C3 123.40(14) . . ?
C1 C2 H2 118.3 . . ?
C2 C1 C6 117.30(14) . . ?
C2 C1 C28 122.63(14) . . ?
C6 C1 C28 120.03(14) . . ?
O6 C6 C1 115.61(13) . . ?
O6 C6 C5 123.34(14) . . ?
C5 C6 C1 120.92(14) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.45(14) . . ?
C4 C5 H5 120.3 . . ?
C3 C4 O4 117.23(14) . . ?
C5 C4 O4 120.68(14) . . ?
C5 C4 C3 121.98(14) . . ?
C1 C28 H28 106.5 . . ?
C1 C28 C24 113.63(12) . . ?
C1 C28 C32 112.70(13) . . ?
C24 C28 H28 106.5 . . ?
C24 C28 C32 110.58(12) . . ?
C32 C28 H28 106.5 . . ?
C23 C24 C28 123.32(13) . . ?
C25 C24 C28 119.62(14) . . ?
C25 C24 C23 117.05(14) . . ?
C24 C23 H23 118.2 . . ?
C24 C23 C22 123.67(14) . . ?
C22 C23 H23 118.2 . . ?
C23 C22 C27 117.00(14) . . ?
C23 C22 C21 122.12(14) . . ?
C27 C22 C21 120.87(14) . . ?
O27 C27 C22 116.07(14) . . ?
O27 C27 C26 122.69(14) . . ?
C26 C27 C22 121.23(14) . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.63(15) . . ?
C25 C26 H26 120.2 . . ?
O25 C25 C24 118.00(14) . . ?
O25 C25 C26 120.60(14) . . ?
C24 C25 C26 121.40(15) . . ?
C22 C21 H21 107.3 . . ?
C22 C21 C31 109.79(13) . . ?
C17 C21 C22 111.58(13) . . ?
C17 C21 H21 107.3 . . ?
C17 C21 C31 113.17(14) . . ?
C31 C21 H21 107.3 . . ?
C16 C17 C21 123.62(14) . . ?
C18 C17 C21 119.68(14) . . ?
C18 C17 C16 116.70(14) . . ?
C17 C16 H16 118.0 . . ?
C15 C16 C17 123.97(15) . . ?
C15 C16 H16 118.0 . . ?
C16 C15 C20 116.76(14) . . ?
C16 C15 C14 123.73(14) . . ?
C20 C15 C14 119.45(14) . . ?
O20 C20 C15 115.60(14) . . ?
O20 C20 C19 123.20(14) . . ?
C19 C20 C15 121.20(14) . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.69(15) . . ?
C18 C19 H19 120.2 . . ?
O18 C18 C17 117.68(14) . . ?
O18 C18 C19 120.66(14) . . ?
C19 C18 C17 121.66(14) . . ?
C15 C14 H14 106.8 . . ?
C15 C14 C10 113.26(13) . . ?
C15 C14 C30 113.71(13) . . ?
C10 C14 H14 106.8 . . ?
C10 C14 C30 109.11(13) . . ?
C30 C14 H14 106.8 . . ?
C9 C10 C14 122.06(14) . . ?
C9 C10 C11 116.97(14) . . ?
C11 C10 C14 120.93(14) . . ?
C10 C9 H9 118.2 . . ?
C10 C9 C8 123.57(14) . . ?
C8 C9 H9 118.2 . . ?
C9 C8 C13 117.68(14) . . ?
C9 C8 C7 122.01(13) . . ?
C13 C8 C7 120.29(14) . . ?
O13 C13 C8 116.12(14) . . ?
O13 C13 C12 123.35(14) . . ?
C12 C13 C8 120.53(15) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.92(15) . . ?
C11 C12 H12 120.0 . . ?
O11 C11 C10 117.27(14) . . ?
O11 C11 C12 121.25(14) . . ?
C12 C11 C10 121.32(14) . . ?
C3 C7 C8 109.88(12) . . ?
C3 C7 H7 107.4 . . ?
C3 C7 C29 114.45(13) . . ?
C8 C7 H7 107.4 . . ?
C8 C7 C29 110.06(13) . . ?
C29 C7 H7 107.4 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O27 C36 H36A 109.5 . . ?
O27 C36 H36B 109.5 . . ?
O27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O20 C35 H35A 109.5 . . ?
O20 C35 H35B 109.5 . . ?
O20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C37 H37A 110.5 . . ?
O4 C37 H37B 110.5 . . ?
O4 C37 C38 105.95(13) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
O39 C38 C37 107.70(14) . . ?
O39 C38 H38A 110.2 . . ?
O39 C38 H38B 110.2 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O39 C40 H40A 109.6 . . ?
O39 C40 H40B 109.6 . . ?
O39 C40 C41 110.14(17) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
O42 C41 C40 112.96(16) . . ?
O42 C41 H41A 109.0 . . ?
O42 C41 H41B 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O42 C43 H43A 109.8 . . ?
O42 C43 H43B 109.8 . . ?
O42 C43 C44 109.33(16) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
O45 C44 C43 114.71(17) . . ?
O45 C44 H44A 108.6 . . ?
O45 C44 H44B 108.6 . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
O45 C46 H46A 110.4 . . ?
O45 C46 H46B 110.4 . . ?
O45 C46 C47 106.83(14) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
O11 C47 C46 110.18(14) . . ?
O11 C47 H47A 109.6 . . ?
O11 C47 H47B 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
N100 C101 C102 170.9(17) . . ?
N104 C103 C105 174.4(15) . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O25 H25 O42 0.848(15) 1.837(15) 2.6832(16) 176(2) 4_465
O18 H18 O4 0.846(14) 2.057(15) 2.8856(16) 165.9(18) 2

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
O6 C6 C5 C4 177.61(14) . . . . ?
O4 C37 C38 O39 -176.03(13) . . . . ?
O27 C27 C26 C25 -179.00(16) . . . . ?
O20 C20 C19 C18 -179.10(14) . . . . ?
O13 C13 C12 C11 179.32(15) . . . . ?
O39 C40 C41 O42 -73.5(2) . . . . ?
O42 C43 C44 O45 66.8(2) . . . . ?
O45 C46 C47 O11 179.77(14) . . . . ?
C3 C2 C1 C6 2.3(2) . . . . ?
C3 C2 C1 C28 -175.59(14) . . . . ?
C2 C3 C4 O4 171.85(13) . . . . ?
C2 C3 C4 C5 -4.6(2) . . . . ?
C2 C3 C7 C8 111.66(16) . . . . ?
C2 C3 C7 C29 -12.8(2) . . . . ?
C2 C1 C6 O6 179.74(13) . . . . ?
C2 C1 C6 C5 -4.3(2) . . . . ?
C2 C1 C28 C24 -112.29(16) . . . . ?
C2 C1 C28 C32 14.5(2) . . . . ?
C1 C6 C5 C4 2.0(2) . . . . ?
C1 C28 C24 C23 18.6(2) . . . . ?
C1 C28 C24 C25 -161.69(14) . . . . ?
C6 C1 C28 C24 69.91(18) . . . . ?
C6 C1 C28 C32 -163.31(14) . . . . ?
C6 C5 C4 O4 -173.65(14) . . . . ?
C6 C5 C4 C3 2.7(2) . . . . ?
C4 O4 C37 C38 -172.68(13) . . . . ?
C4 C3 C2 C1 2.1(2) . . . . ?
C4 C3 C7 C8 -64.09(17) . . . . ?
C4 C3 C7 C29 171.49(14) . . . . ?
C28 C1 C6 O6 -2.4(2) . . . . ?
C28 C1 C6 C5 173.60(14) . . . . ?
C28 C24 C23 C22 -179.88(14) . . . . ?
C28 C24 C25 O25 1.4(2) . . . . ?
C28 C24 C25 C26 -179.19(15) . . . . ?
C24 C23 C22 C27 -0.9(2) . . . . ?
C24 C23 C22 C21 -179.63(15) . . . . ?
C23 C24 C25 O25 -178.83(14) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C23 C22 C27 O27 179.92(14) . . . . ?
C23 C22 C27 C26 0.6(2) . . . . ?
C23 C22 C21 C17 -21.6(2) . . . . ?
C23 C22 C21 C31 104.70(17) . . . . ?
C22 C27 C26 C25 0.3(3) . . . . ?
C22 C21 C17 C16 105.05(17) . . . . ?
C22 C21 C17 C18 -74.04(18) . . . . ?
C27 C22 C21 C17 159.76(15) . . . . ?
C27 C22 C21 C31 -73.95(19) . . . . ?
C27 C26 C25 O25 178.51(16) . . . . ?
C27 C26 C25 C24 -0.9(3) . . . . ?
C25 C24 C23 C22 0.4(2) . . . . ?
C21 C22 C27 O27 -1.4(2) . . . . ?
C21 C22 C27 C26 179.32(16) . . . . ?
C21 C17 C16 C15 -178.22(14) . . . . ?
C21 C17 C18 O18 -0.6(2) . . . . ?
C21 C17 C18 C19 178.27(14) . . . . ?
C17 C16 C15 C20 0.2(2) . . . . ?
C17 C16 C15 C14 -177.06(14) . . . . ?
C16 C17 C18 O18 -179.77(13) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C16 C15 C20 O20 179.10(13) . . . . ?
C16 C15 C20 C19 -1.3(2) . . . . ?
C16 C15 C14 C10 -114.91(16) . . . . ?
C16 C15 C14 C30 10.4(2) . . . . ?
C15 C20 C19 C18 1.3(2) . . . . ?
C15 C14 C10 C9 32.4(2) . . . . ?
C15 C14 C10 C11 -149.95(14) . . . . ?
C20 C15 C14 C10 67.93(18) . . . . ?
C20 C15 C14 C30 -166.77(14) . . . . ?
C20 C19 C18 O18 178.66(14) . . . . ?
C20 C19 C18 C17 -0.2(2) . . . . ?
C18 C17 C16 C15 0.9(2) . . . . ?
C14 C15 C20 O20 -3.5(2) . . . . ?
C14 C15 C20 C19 176.05(14) . . . . ?
C14 C10 C9 C8 178.27(14) . . . . ?
C14 C10 C11 O11 -3.1(2) . . . . ?
C14 C10 C11 C12 -178.57(14) . . . . ?
C10 C9 C8 C13 -0.3(2) . . . . ?
C10 C9 C8 C7 -178.39(14) . . . . ?
C9 C10 C11 O11 174.68(13) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C9 C8 C13 O13 -179.62(14) . . . . ?
C9 C8 C13 C12 0.3(2) . . . . ?
C9 C8 C7 C3 -33.96(19) . . . . ?
C9 C8 C7 C29 92.96(17) . . . . ?
C8 C13 C12 C11 -0.5(2) . . . . ?
C13 C8 C7 C3 147.98(14) . . . . ?
C13 C8 C7 C29 -85.10(17) . . . . ?
C13 C12 C11 O11 -174.48(14) . . . . ?
C13 C12 C11 C10 0.8(2) . . . . ?
C11 O11 C47 C46 -71.43(19) . . . . ?
C11 C10 C9 C8 0.6(2) . . . . ?
C7 C3 C2 C1 -173.78(14) . . . . ?
C7 C3 C4 O4 -12.1(2) . . . . ?
C7 C3 C4 C5 171.48(14) . . . . ?
C7 C8 C13 O13 -1.5(2) . . . . ?
C7 C8 C13 C12 178.40(15) . . . . ?
C32 C28 C24 C23 -109.33(17) . . . . ?
C32 C28 C24 C25 70.43(18) . . . . ?
C31 C21 C17 C16 -19.4(2) . . . . ?
C31 C21 C17 C18 161.54(15) . . . . ?
C30 C14 C10 C9 -95.32(17) . . . . ?
C30 C14 C10 C11 82.30(17) . . . . ?
C33 O6 C6 C1 -166.85(15) . . . . ?
C33 O6 C6 C5 17.3(2) . . . . ?
C36 O27 C27 C22 -178.45(17) . . . . ?
C36 O27 C27 C26 0.8(3) . . . . ?
C35 O20 C20 C15 172.47(14) . . . . ?
C35 O20 C20 C19 -7.1(2) . . . . ?
C34 O13 C13 C8 158.41(18) . . . . ?
C34 O13 C13 C12 -21.5(3) . . . . ?
C37 O4 C4 C3 125.12(15) . . . . ?
C37 O4 C4 C5 -58.40(19) . . . . ?
C38 O39 C40 C41 178.60(16) . . . . ?
C40 O39 C38 C37 168.68(15) . . . . ?
C41 O42 C43 C44 -177.60(15) . . . . ?
C43 O42 C41 C40 96.2(2) . . . . ?
C44 O45 C46 C47 169.37(16) . . . . ?
C46 O45 C44 C43 69.8(2) . . . . ?
C47 O11 C11 C10 134.47(15) . . . . ?
C47 O11 C11 C12 -50.0(2) . . . . ?


#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
