# 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_2cp33j
_database_code_depnum_ccdc_archive 'CCDC 1012600'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'C-methyl-pryogallol[4]arene with rhodamine B'
_chemical_formula_moiety         'C32 H32 O12, C28 H30 O3 N2, 5(C1 H4 O1)'
_chemical_formula_sum            'C65 H82 N2 O20'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1211.33

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.499(3)
_cell_length_b                   15.400(4)
_cell_length_c                   17.164(4)
_cell_angle_alpha                79.589(3)
_cell_angle_beta                 74.873(3)
_cell_angle_gamma                81.892(3)
_cell_volume                     3121.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4689
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      22.7
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            34762
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.50
_reflns_number_total             12869
_reflns_number_gt                8154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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)+(0.0499P)²+0.9804P] 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         12869
_refine_ls_number_parameters     814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.013
_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 0.11640(12) 0.79847(10) 0.23173(10) 0.0277(4) Uani 1 1 d . . .
H4 H 0.1352 0.8484 0.2073 0.033 Uiso 1 1 calc R . .
O13 O -0.00295(12) 1.13982(10) 0.23797(9) 0.0259(4) Uani 1 1 d . . .
O3 O 0.23244(12) 0.64273(10) 0.19689(10) 0.0286(4) Uani 1 1 d . . .
H3 H 0.2119 0.6938 0.2094 0.034 Uiso 1 1 calc R . .
O9 O -0.60379(13) 0.77120(10) 0.22137(10) 0.0295(4) Uani 1 1 d . . .
H9 H -0.5818 0.7241 0.2012 0.035 Uiso 1 1 calc R . .
O10 O -0.51305(13) 0.62567(11) 0.15172(10) 0.0305(4) Uani 1 1 d . . .
H10 H -0.5128 0.6189 0.1042 0.037 Uiso 1 1 calc R . .
O6 O -0.22268(13) 0.97810(10) 0.30514(10) 0.0303(4) Uani 1 1 d . . .
H6 H -0.2913 0.9730 0.3175 0.036 Uiso 1 1 calc R . .
O12 O -0.15692(13) 0.47256(12) 0.06980(10) 0.0331(4) Uani 1 1 d . . .
H12 H -0.0959 0.4608 0.0833 0.040 Uiso 1 1 calc R . .
O11 O -0.34794(13) 0.56078(11) 0.03511(9) 0.0279(4) Uani 1 1 d . . .
H11 H -0.3016 0.5267 0.0069 0.033 Uiso 1 1 calc R . .
O7 O -0.44169(14) 0.96973(10) 0.33011(11) 0.0329(4) Uani 1 1 d . . .
H7 H -0.4637 1.0057 0.2932 0.039 Uiso 1 1 calc R . .
O8 O -0.57633(14) 0.93417(10) 0.22885(10) 0.0320(4) Uani 1 1 d . . .
H8 H -0.5987 0.9779 0.2540 0.038 Uiso 1 1 calc R . .
O17 O 0.40255(14) 0.64810(11) 0.02167(9) 0.0323(4) Uani 1 1 d . . .
H17 H 0.3919 0.7023 0.0259 0.039 Uiso 1 1 calc R . .
O14 O 0.33136(13) 1.08844(10) 0.27628(10) 0.0319(4) Uani 1 1 d . . .
O1 O 0.05312(13) 0.45207(11) 0.09495(10) 0.0327(4) Uani 1 1 d . . .
H1 H 0.0972 0.4724 0.0516 0.039 Uiso 1 1 calc R . .
O20 O -0.73516(13) 0.91238(10) 0.14627(11) 0.0322(4) Uani 1 1 d . . .
H20 H -0.6875 0.9011 0.1743 0.039 Uiso 1 1 calc R . .
O2 O 0.22959(13) 0.54413(11) 0.08193(10) 0.0323(4) Uani 1 1 d . . .
H2 H 0.2719 0.5828 0.0796 0.039 Uiso 1 1 calc R . .
O5 O -0.01257(13) 0.95312(10) 0.21058(10) 0.0318(4) Uani 1 1 d . . .
H5 H -0.0638 0.9864 0.1939 0.038 Uiso 1 1 calc R . .
N2 N 0.08071(16) 1.22973(13) -0.04599(11) 0.0275(4) Uani 1 1 d . . .
O15 O 0.50621(14) 1.11923(11) 0.24915(12) 0.0440(5) Uani 1 1 d . . .
C22 C -0.41965(18) 0.58003(14) 0.17257(14) 0.0227(5) Uani 1 1 d . . .
C26 C -0.31726(18) 0.52241(14) 0.27236(14) 0.0238(5) Uani 1 1 d . . .
H26 H -0.3116 0.5139 0.3274 0.029 Uiso 1 1 calc R . .
C23 C -0.33398(18) 0.54558(14) 0.11338(13) 0.0218(5) Uani 1 1 d . . .
C17 C -0.53692(18) 0.78073(15) 0.27096(13) 0.0233(5) Uani 1 1 d . . .
C41 C 0.15394(18) 1.22639(14) 0.18045(14) 0.0224(5) Uani 1 1 d . . .
C35 C 0.00714(19) 1.14196(15) 0.31485(13) 0.0242(5) Uani 1 1 d . . .
C9 C -0.05739(18) 0.88716(15) 0.26950(13) 0.0234(5) Uani 1 1 d . . .
C19 C -0.42256(18) 0.72914(15) 0.36438(13) 0.0225(5) Uani 1 1 d . . .
H19 H -0.3874 0.6813 0.3951 0.027 Uiso 1 1 calc R . .
O19 O -0.15472(15) 1.05006(12) 0.12213(12) 0.0446(5) Uani 1 1 d . . .
H19A H -0.1941 1.0886 0.1490 0.054 Uiso 1 1 calc R . .
C16 C -0.52391(18) 0.86827(15) 0.27549(14) 0.0238(5) Uani 1 1 d . . .
C36 C 0.06570(18) 1.18349(14) 0.17141(13) 0.0222(5) Uani 1 1 d . . .
C28 C -0.12577(18) 0.43408(15) 0.23765(14) 0.0259(5) Uani 1 1 d . . .
H28 H -0.0969 0.3907 0.1983 0.031 Uiso 1 1 calc R . .
C18 C -0.48797(17) 0.70958(15) 0.31659(13) 0.0214(5) Uani 1 1 d . . .
C42 C 0.16785(18) 1.22682(14) 0.25872(14) 0.0225(5) Uani 1 1 d . . .
C60 C 0.40258(19) 1.14156(15) 0.26443(14) 0.0270(5) Uani 1 1 d . . .
C2 C 0.14270(18) 0.54718(15) 0.14957(14) 0.0249(5) Uani 1 1 d . . .
C5 C -0.03248(18) 0.54471(14) 0.28513(14) 0.0243(5) Uani 1 1 d . . .
H5A H -0.0929 0.5437 0.3322 0.029 Uiso 1 1 calc R . .
C12 C -0.13890(18) 0.74662(15) 0.38354(13) 0.0237(5) Uani 1 1 d . . .
H12A H -0.1671 0.6978 0.4223 0.028 Uiso 1 1 calc R . .
C3 C 0.14095(18) 0.59733(14) 0.20987(14) 0.0235(5) Uani 1 1 d . . .
C37 C 0.04171(18) 1.18217(15) 0.09852(13) 0.0239(5) Uani 1 1 d . . .
H37 H -0.0179 1.1512 0.0966 0.029 Uiso 1 1 calc R . .
C4 C 0.05214(18) 0.59696(14) 0.27882(13) 0.0226(5) Uani 1 1 d . . .
C20 C -0.40629(17) 0.81502(15) 0.36936(13) 0.0227(5) Uani 1 1 d . . .
C58 C 0.44098(19) 1.29254(15) 0.27761(14) 0.0277(5) Uani 1 1 d . . .
H58 H 0.5145 1.2674 0.2789 0.033 Uiso 1 1 calc R . .
C40 C 0.22004(18) 1.26801(15) 0.10619(14) 0.0254(5) Uani 1 1 d . . .
H40 H 0.2817 1.2965 0.1081 0.030 Uiso 1 1 calc R . .
C54 C 0.25625(18) 1.27607(15) 0.26975(13) 0.0236(5) Uani 1 1 d . . .
C43 C 0.09136(18) 1.18677(15) 0.32676(14) 0.0237(5) Uani 1 1 d . . .
C24 C -0.23856(18) 0.50091(15) 0.13429(14) 0.0250(5) Uani 1 1 d . . .
C8 C 0.00996(18) 0.80814(15) 0.28044(13) 0.0230(5) Uani 1 1 d . . .
C10 C -0.16537(18) 0.89599(15) 0.31779(14) 0.0231(5) Uani 1 1 d . . .
C6 C -0.03342(18) 0.49388(14) 0.22627(14) 0.0235(5) Uani 1 1 d . . .
C34 C -0.07071(19) 1.10097(16) 0.37661(14) 0.0282(5) Uani 1 1 d . . .
H34 H -0.1237 1.0702 0.3645 0.034 Uiso 1 1 calc R . .
C27 C -0.41272(18) 0.57054(14) 0.25317(14) 0.0225(5) Uani 1 1 d . . .
C13 C -0.02914(18) 0.73697(15) 0.33794(13) 0.0217(5) Uani 1 1 d . . .
C25 C -0.22992(18) 0.48630(14) 0.21497(14) 0.0243(5) Uani 1 1 d . . .
C11 C -0.20927(18) 0.82481(15) 0.37488(13) 0.0231(5) Uani 1 1 d . . .
N1 N -0.15051(17) 1.06815(15) 0.52151(12) 0.0359(5) Uani 1 1 d . . .
C15 C -0.45754(18) 0.88510(15) 0.32369(14) 0.0237(5) Uani 1 1 d . . .
C39 C 0.19828(19) 1.26859(15) 0.03251(14) 0.0266(5) Uani 1 1 d . . .
H39 H 0.2450 1.2970 -0.0155 0.032 Uiso 1 1 calc R . .
C38 C 0.10575(18) 1.22700(15) 0.02615(13) 0.0241(5) Uani 1 1 d . . .
C59 C 0.36492(18) 1.23843(14) 0.27021(13) 0.0226(5) Uani 1 1 d . . .
C21 C -0.50621(18) 0.61336(14) 0.31574(13) 0.0233(5) Uani 1 1 d . . .
H21 H -0.5759 0.6160 0.2968 0.028 Uiso 1 1 calc R . .
C7 C 0.04860(19) 0.65147(15) 0.34571(13) 0.0243(5) Uani 1 1 d . . .
H7A H 0.1252 0.6697 0.3360 0.029 Uiso 1 1 calc R . .
C44 C 0.09038(19) 1.18764(16) 0.40941(14) 0.0283(5) Uani 1 1 d . . .
H44 H 0.1460 1.2160 0.4211 0.034 Uiso 1 1 calc R . .
C1 C 0.05464(19) 0.49824(15) 0.15680(14) 0.0251(5) Uani 1 1 d . . .
C14 C -0.33165(18) 0.83359(16) 0.42144(13) 0.0257(5) Uani 1 1 d . . .
H14 H -0.3512 0.8971 0.4298 0.031 Uiso 1 1 calc R . .
C33 C -0.0724(2) 1.10440(16) 0.45835(14) 0.0299(6) Uani 1 1 d . . .
C45 C 0.0129(2) 1.14945(17) 0.47232(15) 0.0317(6) Uani 1 1 d . . .
H45 H 0.0148 1.1524 0.5267 0.038 Uiso 1 1 calc R . .
C30 C -0.3555(2) 0.77775(18) 0.50621(14) 0.0361(6) Uani 1 1 d . . .
H30A H -0.3340 0.7150 0.5011 0.054 Uiso 1 1 calc R . .
H30B H -0.4352 0.7863 0.5322 0.054 Uiso 1 1 calc R . .
H30C H -0.3126 0.7962 0.5397 0.054 Uiso 1 1 calc R . .
C29 C 0.0227(2) 0.59670(17) 0.43102(14) 0.0359(6) Uani 1 1 d . . .
H29A H 0.0254 0.6332 0.4715 0.054 Uiso 1 1 calc R . .
H29B H 0.0778 0.5449 0.4331 0.054 Uiso 1 1 calc R . .
H29C H -0.0519 0.5769 0.4430 0.054 Uiso 1 1 calc R . .
C32 C -0.1511(2) 0.37959(16) 0.32317(16) 0.0357(6) Uani 1 1 d . . .
H32A H -0.0837 0.3425 0.3322 0.054 Uiso 1 1 calc R . .
H32B H -0.2100 0.3417 0.3279 0.054 Uiso 1 1 calc R . .
H32C H -0.1760 0.4197 0.3641 0.054 Uiso 1 1 calc R . .
C57 C 0.4131(2) 1.38122(16) 0.28318(15) 0.0324(6) Uani 1 1 d . . .
H57 H 0.4673 1.4169 0.2866 0.039 Uiso 1 1 calc R . .
C31 C -0.5273(2) 0.55911(16) 0.40128(14) 0.0329(6) Uani 1 1 d . . .
H31A H -0.5437 0.4995 0.3986 0.049 Uiso 1 1 calc R . .
H31B H -0.5908 0.5883 0.4374 0.049 Uiso 1 1 calc R . .
H31C H -0.4610 0.5547 0.4226 0.049 Uiso 1 1 calc R . .
C46 C -0.2367(2) 1.02093(18) 0.50768(16) 0.0371(6) Uani 1 1 d . . .
H46A H -0.2647 0.9793 0.5578 0.044 Uiso 1 1 calc R . .
H46B H -0.2023 0.9853 0.4633 0.044 Uiso 1 1 calc R . .
C50 C -0.0091(2) 1.18139(17) -0.05276(15) 0.0332(6) Uani 1 1 d . . .
H50A H -0.0087 1.1237 -0.0164 0.040 Uiso 1 1 calc R . .
H50B H 0.0054 1.1692 -0.1095 0.040 Uiso 1 1 calc R . .
C56 C 0.3061(2) 1.41778(16) 0.28374(17) 0.0387(7) Uani 1 1 d . . .
H56 H 0.2857 1.4788 0.2883 0.046 Uiso 1 1 calc R . .
C55 C 0.2282(2) 1.36548(16) 0.27758(16) 0.0340(6) Uani 1 1 d . . .
H55 H 0.1542 1.3910 0.2787 0.041 Uiso 1 1 calc R . .
C52 C 0.1303(2) 1.28828(17) -0.11996(15) 0.0361(6) Uani 1 1 d . . .
H52A H 0.1526 1.3405 -0.1041 0.043 Uiso 1 1 calc R . .
H52B H 0.0734 1.3099 -0.1516 0.043 Uiso 1 1 calc R . .
C51 C -0.1225(2) 1.2318(2) -0.03062(17) 0.0481(8) Uani 1 1 d . . .
H51A H -0.1386 1.2420 0.0262 0.072 Uiso 1 1 calc R . .
H51B H -0.1789 1.1972 -0.0371 0.072 Uiso 1 1 calc R . .
H51C H -0.1236 1.2889 -0.0666 0.072 Uiso 1 1 calc R . .
C62 C 0.4497(2) 0.6378(2) -0.06211(15) 0.0446(7) Uani 1 1 d . . .
H62A H 0.3903 0.6465 -0.0912 0.067 Uiso 1 1 calc R . .
H62B H 0.4883 0.5781 -0.0651 0.067 Uiso 1 1 calc R . .
H62C H 0.5029 0.6819 -0.0873 0.067 Uiso 1 1 calc R . .
C47 C -0.3352(2) 1.0815(2) 0.48527(18) 0.0494(8) Uani 1 1 d . . .
H47A H -0.3718 1.1155 0.5298 0.074 Uiso 1 1 calc R . .
H47B H -0.3885 1.0456 0.4765 0.074 Uiso 1 1 calc R . .
H47C H -0.3087 1.1225 0.4352 0.074 Uiso 1 1 calc R . .
C53 C 0.2297(3) 1.2440(2) -0.17327(17) 0.0563(9) Uani 1 1 d . . .
H53A H 0.2862 1.2221 -0.1423 0.085 Uiso 1 1 calc R . .
H53B H 0.2605 1.2867 -0.2208 0.085 Uiso 1 1 calc R . .
H53C H 0.2074 1.1941 -0.1916 0.085 Uiso 1 1 calc R . .
C48 C -0.1687(2) 1.0920(2) 0.60345(16) 0.0487(8) Uani 1 1 d . . .
H48A H -0.0974 1.0809 0.6203 0.058 Uiso 1 1 calc R . .
H48B H -0.2221 1.0537 0.6428 0.058 Uiso 1 1 calc R . .
C49 C -0.2131(3) 1.1879(2) 0.60589(19) 0.0636(10) Uani 1 1 d . . .
H49A H -0.1595 1.2259 0.5681 0.095 Uiso 1 1 calc R . .
H49B H -0.2248 1.2011 0.6614 0.095 Uiso 1 1 calc R . .
H49C H -0.2841 1.1989 0.5897 0.095 Uiso 1 1 calc R . .
C65 C -0.7537(2) 1.00607(17) 0.12374(19) 0.0467(7) Uani 1 1 d . . .
H65A H -0.7658 1.0352 0.1720 0.070 Uiso 1 1 calc R . .
H65B H -0.8194 1.0200 0.1010 0.070 Uiso 1 1 calc R . .
H65C H -0.6885 1.0274 0.0827 0.070 Uiso 1 1 calc R . .
C64 C -0.2240(3) 1.0034(2) 0.0943(3) 0.0803(12) Uani 1 1 d . . .
H64A H -0.2803 0.9781 0.1410 0.120 Uiso 1 1 calc R . .
H64B H -0.1787 0.9556 0.0664 0.120 Uiso 1 1 calc R . .
H64C H -0.2609 1.0443 0.0564 0.120 Uiso 1 1 calc R . .
O18 O 0.70402(17) 0.18604(14) 0.17587(14) 0.0585(6) Uani 1 1 d . . .
H18 H 0.6428 0.1671 0.2016 0.070 Uiso 1 1 calc R . .
C63 C 0.7384(3) 0.2358(2) 0.2232(2) 0.0701(11) Uani 1 1 d . . .
H63A H 0.6972 0.2949 0.2207 0.105 Uiso 1 1 calc R . .
H63B H 0.8183 0.2416 0.2023 0.105 Uiso 1 1 calc R . .
H63C H 0.7240 0.2061 0.2799 0.105 Uiso 1 1 calc R . .
O16 O 0.38985(15) 0.82373(13) 0.02128(13) 0.0476(5) Uani 1 1 d . . .
H16 H 0.3473 0.8506 0.0579 0.057 Uiso 1 1 calc R . .
C61 C 0.4944(3) 0.8570(3) -0.0015(3) 0.0889(14) Uani 1 1 d . . .
H61A H 0.4968 0.9041 -0.0485 0.133 Uiso 1 1 calc R . .
H61B H 0.5527 0.8090 -0.0161 0.133 Uiso 1 1 calc R . .
H61C H 0.5065 0.8810 0.0443 0.133 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 C8 1.378(3) . ?
O4 H4 0.8400 . ?
O13 C35 1.365(3) . ?
O13 C36 1.366(3) . ?
O3 C3 1.372(3) . ?
O3 H3 0.8400 . ?
O9 C17 1.377(3) . ?
O9 H9 0.8400 . ?
O10 C22 1.371(3) . ?
O10 H10 0.8400 . ?
O6 C10 1.373(3) . ?
O6 H6 0.8400 . ?
O12 C24 1.384(3) . ?
O12 H12 0.8400 . ?
O11 C23 1.374(3) . ?
O11 H11 0.8400 . ?
O7 C15 1.373(3) . ?
O7 H7 0.8400 . ?
O8 C16 1.376(3) . ?
O8 H8 0.8400 . ?
O17 C62 1.433(3) . ?
O17 H17 0.8400 . ?
O14 C60 1.247(3) . ?
O1 C1 1.386(3) . ?
O1 H1 0.8400 . ?
O20 C65 1.427(3) . ?
O20 H20 0.8400 . ?
O2 C2 1.370(3) . ?
O2 H2 0.8400 . ?
O5 C9 1.364(3) . ?
O5 H5 0.8400 . ?
N2 C38 1.346(3) . ?
N2 C52 1.464(3) . ?
N2 C50 1.471(3) . ?
O15 C60 1.263(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.389(3) . ?
C26 C25 1.392(3) . ?
C26 C27 1.396(3) . ?
C26 H26 0.9500 . ?
C23 C24 1.388(3) . ?
C17 C18 1.393(3) . ?
C17 C16 1.399(3) . ?
C41 C42 1.400(3) . ?
C41 C36 1.417(3) . ?
C41 C40 1.422(3) . ?
C35 C34 1.365(3) . ?
C35 C43 1.412(3) . ?
C9 C10 1.390(3) . ?
C9 C8 1.391(3) . ?
C19 C20 1.387(3) . ?
C19 C18 1.393(3) . ?
C19 H19 0.9500 . ?
O19 C64 1.417(4) . ?
O19 H19A 0.8400 . ?
C16 C15 1.391(3) . ?
C36 C37 1.365(3) . ?
C28 C6 1.528(3) . ?
C28 C32 1.532(3) . ?
C28 C25 1.533(3) . ?
C28 H28 1.0000 . ?
C18 C21 1.534(3) . ?
C42 C43 1.408(3) . ?
C42 C54 1.493(3) . ?
C60 C59 1.512(3) . ?
C2 C1 1.387(3) . ?
C2 C3 1.393(3) . ?
C5 C4 1.388(3) . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9500 . ?
C12 C13 1.393(3) . ?
C12 C11 1.397(3) . ?
C12 H12A 0.9500 . ?
C3 C4 1.395(3) . ?
C37 C38 1.410(3) . ?
C37 H37 0.9500 . ?
C4 C7 1.528(3) . ?
C20 C15 1.397(3) . ?
C20 C14 1.534(3) . ?
C58 C57 1.375(3) . ?
C58 C59 1.392(3) . ?
C58 H58 0.9500 . ?
C40 C39 1.360(3) . ?
C40 H40 0.9500 . ?
C54 C55 1.394(3) . ?
C54 C59 1.401(3) . ?
C43 C44 1.418(3) . ?
C24 C25 1.392(3) . ?
C8 C13 1.386(3) . ?
C10 C11 1.401(3) . ?
C6 C1 1.395(3) . ?
C34 C33 1.408(3) . ?
C34 H34 0.9500 . ?
C27 C21 1.529(3) . ?
C13 C7 1.529(3) . ?
C11 C14 1.529(3) . ?
N1 C33 1.350(3) . ?
N1 C48 1.470(3) . ?
N1 C46 1.470(3) . ?
C39 C38 1.435(3) . ?
C39 H39 0.9500 . ?
C21 C31 1.530(3) . ?
C21 H21 1.0000 . ?
C7 C29 1.531(3) . ?
C7 H7A 1.0000 . ?
C44 C45 1.355(3) . ?
C44 H44 0.9500 . ?
C14 C30 1.529(3) . ?
C14 H14 1.0000 . ?
C33 C45 1.441(3) . ?
C45 H45 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C57 C56 1.374(3) . ?
C57 H57 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 C47 1.526(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C50 C51 1.506(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C56 C55 1.383(3) . ?
C56 H56 0.9500 . ?
C55 H55 0.9500 . ?
C52 C53 1.496(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C48 C49 1.507(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O18 C63 1.390(3) . ?
O18 H18 0.8400 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O16 C61 1.404(4) . ?
O16 H16 0.8400 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
C8 O4 H4 109.5 . . ?
C35 O13 C36 120.62(17) . . ?
C3 O3 H3 109.5 . . ?
C17 O9 H9 109.5 . . ?
C22 O10 H10 109.5 . . ?
C10 O6 H6 109.5 . . ?
C24 O12 H12 109.5 . . ?
C23 O11 H11 109.5 . . ?
C15 O7 H7 109.5 . . ?
C16 O8 H8 109.5 . . ?
C62 O17 H17 109.5 . . ?
C1 O1 H1 109.5 . . ?
C65 O20 H20 109.5 . . ?
C2 O2 H2 109.5 . . ?
C9 O5 H5 109.5 . . ?
C38 N2 C52 123.0(2) . . ?
C38 N2 C50 121.28(19) . . ?
C52 N2 C50 115.36(19) . . ?
O10 C22 C23 120.0(2) . . ?
O10 C22 C27 118.6(2) . . ?
C23 C22 C27 121.5(2) . . ?
C25 C26 C27 123.4(2) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
O11 C23 C22 116.77(19) . . ?
O11 C23 C24 123.3(2) . . ?
C22 C23 C24 119.9(2) . . ?
O9 C17 C18 123.6(2) . . ?
O9 C17 C16 115.35(19) . . ?
C18 C17 C16 121.1(2) . . ?
C42 C41 C36 119.5(2) . . ?
C42 C41 C40 125.7(2) . . ?
C36 C41 C40 114.8(2) . . ?
O13 C35 C34 115.3(2) . . ?
O13 C35 C43 120.5(2) . . ?
C34 C35 C43 124.2(2) . . ?
O5 C9 C10 123.0(2) . . ?
O5 C9 C8 117.2(2) . . ?
C10 C9 C8 119.8(2) . . ?
C20 C19 C18 123.2(2) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C64 O19 H19A 109.5 . . ?
O8 C16 C15 123.2(2) . . ?
O8 C16 C17 116.9(2) . . ?
C15 C16 C17 119.9(2) . . ?
C37 C36 O13 115.02(19) . . ?
C37 C36 C41 124.4(2) . . ?
O13 C36 C41 120.62(19) . . ?
C6 C28 C32 111.85(19) . . ?
C6 C28 C25 111.76(18) . . ?
C32 C28 C25 112.79(19) . . ?
C6 C28 H28 106.7 . . ?
C32 C28 H28 106.7 . . ?
C25 C28 H28 106.7 . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C21 121.8(2) . . ?
C19 C18 C21 120.9(2) . . ?
C41 C42 C43 118.9(2) . . ?
C41 C42 C54 120.2(2) . . ?
C43 C42 C54 120.7(2) . . ?
O14 C60 O15 123.8(2) . . ?
O14 C60 C59 119.3(2) . . ?
O15 C60 C59 116.9(2) . . ?
O2 C2 C1 117.8(2) . . ?
O2 C2 C3 122.1(2) . . ?
C1 C2 C3 120.1(2) . . ?
C4 C5 C6 123.4(2) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C13 C12 C11 122.9(2) . . ?
C13 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
O3 C3 C2 115.3(2) . . ?
O3 C3 C4 124.3(2) . . ?
C2 C3 C4 120.3(2) . . ?
C36 C37 C38 119.7(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C7 121.0(2) . . ?
C3 C4 C7 121.2(2) . . ?
C19 C20 C15 118.2(2) . . ?
C19 C20 C14 121.5(2) . . ?
C15 C20 C14 120.3(2) . . ?
C57 C58 C59 122.1(2) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C39 C40 C41 122.5(2) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C55 C54 C59 119.0(2) . . ?
C55 C54 C42 117.1(2) . . ?
C59 C54 C42 124.0(2) . . ?
C42 C43 C35 119.7(2) . . ?
C42 C43 C44 125.1(2) . . ?
C35 C43 C44 115.2(2) . . ?
O12 C24 C23 114.9(2) . . ?
O12 C24 C25 124.4(2) . . ?
C23 C24 C25 120.7(2) . . ?
O4 C8 C13 118.7(2) . . ?
O4 C8 C9 120.0(2) . . ?
C13 C8 C9 121.2(2) . . ?
O6 C10 C9 115.1(2) . . ?
O6 C10 C11 124.1(2) . . ?
C9 C10 C11 120.8(2) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C28 121.5(2) . . ?
C1 C6 C28 121.2(2) . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C22 C27 C26 116.9(2) . . ?
C22 C27 C21 119.9(2) . . ?
C26 C27 C21 123.1(2) . . ?
C8 C13 C12 117.8(2) . . ?
C8 C13 C7 118.5(2) . . ?
C12 C13 C7 123.7(2) . . ?
C26 C25 C24 117.6(2) . . ?
C26 C25 C28 122.3(2) . . ?
C24 C25 C28 120.1(2) . . ?
C12 C11 C10 117.4(2) . . ?
C12 C11 C14 122.9(2) . . ?
C10 C11 C14 119.6(2) . . ?
C33 N1 C48 120.8(2) . . ?
C33 N1 C46 121.0(2) . . ?
C48 N1 C46 116.7(2) . . ?
O7 C15 C16 122.2(2) . . ?
O7 C15 C20 117.4(2) . . ?
C16 C15 C20 120.3(2) . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
N2 C38 C37 120.7(2) . . ?
N2 C38 C39 121.7(2) . . ?
C37 C38 C39 117.5(2) . . ?
C58 C59 C54 118.3(2) . . ?
C58 C59 C60 118.7(2) . . ?
C54 C59 C60 123.0(2) . . ?
C27 C21 C31 113.65(19) . . ?
C27 C21 C18 111.31(17) . . ?
C31 C21 C18 112.07(18) . . ?
C27 C21 H21 106.4 . . ?
C31 C21 H21 106.4 . . ?
C18 C21 H21 106.4 . . ?
C4 C7 C13 110.94(17) . . ?
C4 C7 C29 112.28(19) . . ?
C13 C7 C29 113.32(19) . . ?
C4 C7 H7A 106.6 . . ?
C13 C7 H7A 106.6 . . ?
C29 C7 H7A 106.6 . . ?
C45 C44 C43 122.2(2) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
O1 C1 C2 120.3(2) . . ?
O1 C1 C6 118.7(2) . . ?
C2 C1 C6 121.0(2) . . ?
C11 C14 C30 113.97(19) . . ?
C11 C14 C20 110.37(18) . . ?
C30 C14 C20 111.83(19) . . ?
C11 C14 H14 106.7 . . ?
C30 C14 H14 106.7 . . ?
C20 C14 H14 106.7 . . ?
N1 C33 C34 122.1(2) . . ?
N1 C33 C45 120.8(2) . . ?
C34 C33 C45 117.1(2) . . ?
C44 C45 C33 121.3(2) . . ?
C44 C45 H45 119.3 . . ?
C33 C45 H45 119.3 . . ?
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 . . ?
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 . . ?
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 . . ?
C56 C57 C58 119.4(2) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
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 . . ?
N1 C46 C47 114.2(2) . . ?
N1 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
N1 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
N2 C50 C51 112.8(2) . . ?
N2 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
N2 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C57 C56 C55 119.8(2) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C55 C54 121.3(2) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
N2 C52 C53 113.2(2) . . ?
N2 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
N2 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O17 C62 H62A 109.5 . . ?
O17 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O17 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N1 C48 C49 111.8(2) . . ?
N1 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
N1 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O20 C65 H65A 109.5 . . ?
O20 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O20 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O19 C64 H64A 109.5 . . ?
O19 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O19 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 O18 H18 109.5 . . ?
O18 C63 H63A 109.5 . . ?
O18 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O18 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 O16 H16 109.5 . . ?
O16 C61 H61A 109.5 . . ?
O16 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O16 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
O10 C22 C23 O11 0.8(3) . . . . ?
C27 C22 C23 O11 -178.25(19) . . . . ?
O10 C22 C23 C24 178.7(2) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
C36 O13 C35 C34 175.8(2) . . . . ?
C36 O13 C35 C43 -2.3(3) . . . . ?
O9 C17 C16 O8 -1.6(3) . . . . ?
C18 C17 C16 O8 -179.32(19) . . . . ?
O9 C17 C16 C15 -179.72(19) . . . . ?
C18 C17 C16 C15 2.6(3) . . . . ?
C35 O13 C36 C37 -175.1(2) . . . . ?
C35 O13 C36 C41 4.7(3) . . . . ?
C42 C41 C36 C37 177.2(2) . . . . ?
C40 C41 C36 C37 -1.3(3) . . . . ?
C42 C41 C36 O13 -2.5(3) . . . . ?
C40 C41 C36 O13 179.01(19) . . . . ?
O9 C17 C18 C19 -179.8(2) . . . . ?
C16 C17 C18 C19 -2.2(3) . . . . ?
O9 C17 C18 C21 -0.7(3) . . . . ?
C16 C17 C18 C21 176.8(2) . . . . ?
C20 C19 C18 C17 1.2(3) . . . . ?
C20 C19 C18 C21 -177.9(2) . . . . ?
C36 C41 C42 C43 -1.9(3) . . . . ?
C40 C41 C42 C43 176.4(2) . . . . ?
C36 C41 C42 C54 -176.5(2) . . . . ?
C40 C41 C42 C54 1.8(3) . . . . ?
O2 C2 C3 O3 -0.4(3) . . . . ?
C1 C2 C3 O3 179.6(2) . . . . ?
O2 C2 C3 C4 -178.4(2) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
O13 C36 C37 C38 178.51(19) . . . . ?
C41 C36 C37 C38 -1.2(3) . . . . ?
C6 C5 C4 C3 -0.6(3) . . . . ?
C6 C5 C4 C7 -180.0(2) . . . . ?
O3 C3 C4 C5 -177.2(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
O3 C3 C4 C7 2.1(3) . . . . ?
C2 C3 C4 C7 180.0(2) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C18 C19 C20 C14 -178.8(2) . . . . ?
C42 C41 C40 C39 -176.7(2) . . . . ?
C36 C41 C40 C39 1.7(3) . . . . ?
C41 C42 C54 C55 87.5(3) . . . . ?
C43 C42 C54 C55 -87.0(3) . . . . ?
C41 C42 C54 C59 -90.6(3) . . . . ?
C43 C42 C54 C59 94.9(3) . . . . ?
C41 C42 C43 C35 4.3(3) . . . . ?
C54 C42 C43 C35 178.8(2) . . . . ?
C41 C42 C43 C44 -175.3(2) . . . . ?
C54 C42 C43 C44 -0.8(3) . . . . ?
O13 C35 C43 C42 -2.2(3) . . . . ?
C34 C35 C43 C42 179.9(2) . . . . ?
O13 C35 C43 C44 177.4(2) . . . . ?
C34 C35 C43 C44 -0.5(3) . . . . ?
O11 C23 C24 O12 0.2(3) . . . . ?
C22 C23 C24 O12 -177.53(19) . . . . ?
O11 C23 C24 C25 -179.0(2) . . . . ?
C22 C23 C24 C25 3.2(3) . . . . ?
O5 C9 C8 O4 -1.2(3) . . . . ?
C10 C9 C8 O4 178.83(19) . . . . ?
O5 C9 C8 C13 -178.93(19) . . . . ?
C10 C9 C8 C13 1.1(3) . . . . ?
O5 C9 C10 O6 -3.4(3) . . . . ?
C8 C9 C10 O6 176.62(19) . . . . ?
O5 C9 C10 C11 177.0(2) . . . . ?
C8 C9 C10 C11 -3.0(3) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C4 C5 C6 C28 177.2(2) . . . . ?
C32 C28 C6 C5 -45.7(3) . . . . ?
C25 C28 C6 C5 81.9(3) . . . . ?
C32 C28 C6 C1 133.1(2) . . . . ?
C25 C28 C6 C1 -99.4(2) . . . . ?
O13 C35 C34 C33 -175.8(2) . . . . ?
C43 C35 C34 C33 2.2(4) . . . . ?
O10 C22 C27 C26 178.95(19) . . . . ?
C23 C22 C27 C26 -2.0(3) . . . . ?
O10 C22 C27 C21 -2.1(3) . . . . ?
C23 C22 C27 C21 176.96(19) . . . . ?
C25 C26 C27 C22 1.5(3) . . . . ?
C25 C26 C27 C21 -177.4(2) . . . . ?
O4 C8 C13 C12 -176.69(19) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
O4 C8 C13 C7 1.1(3) . . . . ?
C9 C8 C13 C7 178.88(19) . . . . ?
C11 C12 C13 C8 -1.4(3) . . . . ?
C11 C12 C13 C7 -179.1(2) . . . . ?
C27 C26 C25 C24 1.2(3) . . . . ?
C27 C26 C25 C28 179.7(2) . . . . ?
O12 C24 C25 C26 177.2(2) . . . . ?
C23 C24 C25 C26 -3.6(3) . . . . ?
O12 C24 C25 C28 -1.3(3) . . . . ?
C23 C24 C25 C28 177.9(2) . . . . ?
C6 C28 C25 C26 -92.5(3) . . . . ?
C32 C28 C25 C26 34.5(3) . . . . ?
C6 C28 C25 C24 85.9(3) . . . . ?
C32 C28 C25 C24 -147.1(2) . . . . ?
C13 C12 C11 C10 -0.5(3) . . . . ?
C13 C12 C11 C14 176.4(2) . . . . ?
O6 C10 C11 C12 -176.94(19) . . . . ?
C9 C10 C11 C12 2.7(3) . . . . ?
O6 C10 C11 C14 6.1(3) . . . . ?
C9 C10 C11 C14 -174.3(2) . . . . ?
O8 C16 C15 O7 1.8(3) . . . . ?
C17 C16 C15 O7 179.8(2) . . . . ?
O8 C16 C15 C20 -179.7(2) . . . . ?
C17 C16 C15 C20 -1.8(3) . . . . ?
C19 C20 C15 O7 179.21(19) . . . . ?
C14 C20 C15 O7 -2.5(3) . . . . ?
C19 C20 C15 C16 0.7(3) . . . . ?
C14 C20 C15 C16 179.0(2) . . . . ?
C41 C40 C39 C38 0.4(4) . . . . ?
C52 N2 C38 C37 168.3(2) . . . . ?
C50 N2 C38 C37 -4.1(3) . . . . ?
C52 N2 C38 C39 -12.2(3) . . . . ?
C50 N2 C38 C39 175.4(2) . . . . ?
C36 C37 C38 N2 -177.2(2) . . . . ?
C36 C37 C38 C39 3.2(3) . . . . ?
C40 C39 C38 N2 177.6(2) . . . . ?
C40 C39 C38 C37 -2.9(3) . . . . ?
C57 C58 C59 C54 -1.0(3) . . . . ?
C57 C58 C59 C60 180.0(2) . . . . ?
C55 C54 C59 C58 -0.7(3) . . . . ?
C42 C54 C59 C58 177.3(2) . . . . ?
C55 C54 C59 C60 178.3(2) . . . . ?
C42 C54 C59 C60 -3.7(3) . . . . ?
O14 C60 C59 C58 163.9(2) . . . . ?
O15 C60 C59 C58 -14.7(3) . . . . ?
O14 C60 C59 C54 -15.1(3) . . . . ?
O15 C60 C59 C54 166.3(2) . . . . ?
C22 C27 C21 C31 145.6(2) . . . . ?
C26 C27 C21 C31 -35.6(3) . . . . ?
C22 C27 C21 C18 -86.8(2) . . . . ?
C26 C27 C21 C18 92.1(2) . . . . ?
C17 C18 C21 C27 94.7(2) . . . . ?
C19 C18 C21 C27 -86.2(2) . . . . ?
C17 C18 C21 C31 -136.8(2) . . . . ?
C19 C18 C21 C31 42.3(3) . . . . ?
C5 C4 C7 C13 -79.4(3) . . . . ?
C3 C4 C7 C13 101.3(2) . . . . ?
C5 C4 C7 C29 48.6(3) . . . . ?
C3 C4 C7 C29 -130.8(2) . . . . ?
C8 C13 C7 C4 -79.7(2) . . . . ?
C12 C13 C7 C4 97.9(2) . . . . ?
C8 C13 C7 C29 152.9(2) . . . . ?
C12 C13 C7 C29 -29.5(3) . . . . ?
C42 C43 C44 C45 178.5(2) . . . . ?
C35 C43 C44 C45 -1.1(3) . . . . ?
O2 C2 C1 O1 -3.4(3) . . . . ?
C3 C2 C1 O1 176.5(2) . . . . ?
O2 C2 C1 C6 176.1(2) . . . . ?
C3 C2 C1 C6 -4.0(3) . . . . ?
C5 C6 C1 O1 -176.57(19) . . . . ?
C28 C6 C1 O1 4.6(3) . . . . ?
C5 C6 C1 C2 3.9(3) . . . . ?
C28 C6 C1 C2 -174.9(2) . . . . ?
C12 C11 C14 C30 32.2(3) . . . . ?
C10 C11 C14 C30 -151.0(2) . . . . ?
C12 C11 C14 C20 -94.6(2) . . . . ?
C10 C11 C14 C20 82.2(3) . . . . ?
C19 C20 C14 C11 81.8(3) . . . . ?
C15 C20 C14 C11 -96.5(2) . . . . ?
C19 C20 C14 C30 -46.2(3) . . . . ?
C15 C20 C14 C30 135.5(2) . . . . ?
C48 N1 C33 C34 -163.9(2) . . . . ?
C46 N1 C33 C34 1.6(4) . . . . ?
C48 N1 C33 C45 15.4(4) . . . . ?
C46 N1 C33 C45 -179.1(2) . . . . ?
C35 C34 C33 N1 177.2(2) . . . . ?
C35 C34 C33 C45 -2.2(3) . . . . ?
C43 C44 C45 C33 0.9(4) . . . . ?
N1 C33 C45 C44 -178.6(2) . . . . ?
C34 C33 C45 C44 0.7(4) . . . . ?
C59 C58 C57 C56 1.8(4) . . . . ?
C33 N1 C46 C47 -81.8(3) . . . . ?
C48 N1 C46 C47 84.3(3) . . . . ?
C38 N2 C50 C51 83.2(3) . . . . ?
C52 N2 C50 C51 -89.8(3) . . . . ?
C58 C57 C56 C55 -0.9(4) . . . . ?
C57 C56 C55 C54 -0.8(4) . . . . ?
C59 C54 C55 C56 1.6(4) . . . . ?
C42 C54 C55 C56 -176.6(2) . . . . ?
C38 N2 C52 C53 95.2(3) . . . . ?
C50 N2 C52 C53 -92.0(3) . . . . ?
C33 N1 C48 C49 65.8(3) . . . . ?
C46 N1 C48 C49 -100.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_2cp33k
_database_code_depnum_ccdc_archive 'CCDC 1012601'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'C-methylpyrogallol[4]arene with rhodamine B'
_chemical_formula_moiety         'C32 H32 O12, C28 H30 O3 N2, 3(C2 H6 O1)'
_chemical_formula_sum            'C66 H80 N2 O18'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1189.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6309(14)
_cell_length_b                   15.1204(17)
_cell_length_c                   16.9812(19)
_cell_angle_alpha                80.8070(10)
_cell_angle_beta                 75.3540(10)
_cell_angle_gamma                79.9110(10)
_cell_volume                     3066.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.4
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            35754
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         27.55
_reflns_number_total             13842
_reflns_number_gt                10072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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. There is minor residual electron
 densitry near a disordered ethanol that is minor disorder that is not included.
;

_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)+(0.0848P)²+2.2112P] 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         13842
_refine_ls_number_parameters     814
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_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
O6 O 0.37640(12) 0.80294(10) 0.24099(10) 0.0304(3) Uani 1 1 d . . .
H6 H 0.3590 0.8504 0.2110 0.036 Uiso 1 1 calc R . .
O4 O 0.59418(13) 1.00138(10) 0.30320(11) 0.0369(4) Uani 1 1 d . . .
H4 H 0.5550 1.0401 0.2774 0.044 Uiso 1 1 calc R . .
O13 O -0.00525(12) 0.81850(11) 0.77086(9) 0.0333(3) Uani 1 1 d . . .
O5 O 0.43863(13) 0.96904(10) 0.21808(10) 0.0337(3) Uani 1 1 d . . .
H5 H 0.4050 1.0143 0.2415 0.040 Uiso 1 1 calc R . .
O3 O 0.80638(13) 0.99901(10) 0.29404(10) 0.0343(3) Uani 1 1 d . . .
H3 H 0.7387 1.0008 0.2970 0.041 Uiso 1 1 calc R . .
O14 O -0.33372(12) 0.87925(10) 0.72360(11) 0.0371(4) Uani 1 1 d . . .
O10 O 0.93370(14) 0.45110(12) 0.09991(10) 0.0395(4) Uani 1 1 d . . .
H10 H 0.8709 0.4345 0.1152 0.047 Uiso 1 1 calc R . .
O2 O 1.01448(13) 0.95764(11) 0.21108(10) 0.0387(4) Uani 1 1 d . . .
H2 H 0.9718 1.0069 0.2125 0.046 Uiso 1 1 calc R . .
O7 O 0.40462(14) 0.63440(12) 0.19184(11) 0.0430(4) Uani 1 1 d . . .
H7 H 0.3913 0.6861 0.2073 0.052 Uiso 1 1 calc R . .
O12 O 1.16074(13) 0.62869(13) 0.16707(11) 0.0441(4) Uani 1 1 d . . .
H12 H 1.2071 0.6027 0.1300 0.053 Uiso 1 1 calc R . .
O9 O 0.72088(13) 0.41605(11) 0.12625(10) 0.0389(4) Uani 1 1 d . . .
H9 H 0.6998 0.3649 0.1390 0.047 Uiso 1 1 calc R . .
O11 O 1.10829(14) 0.54396(13) 0.05945(10) 0.0433(4) Uani 1 1 d . . .
H11 H 1.0798 0.5211 0.0293 0.052 Uiso 1 1 calc R . .
O1 O 1.12699(12) 0.78972(11) 0.22710(11) 0.0396(4) Uani 1 1 d . . .
H1 H 1.1397 0.7377 0.2124 0.047 Uiso 1 1 calc R . .
O15 O -0.50437(13) 0.84527(11) 0.74991(13) 0.0460(5) Uani 1 1 d . . .
C10 C 0.44809(15) 0.81913(13) 0.28404(12) 0.0230(4) Uani 1 1 d . . .
C13 C 0.59873(15) 0.84991(13) 0.36790(12) 0.0239(4) Uani 1 1 d . . .
C4 C 0.80121(16) 0.84402(14) 0.36301(12) 0.0264(4) Uani 1 1 d . . .
C1 C 1.01991(17) 0.80487(16) 0.27243(13) 0.0320(5) Uani 1 1 d . . .
C9 C 0.47972(16) 0.90514(13) 0.27326(12) 0.0250(4) Uani 1 1 d . . .
C38 C 0.07776(17) 0.85415(15) 0.63389(13) 0.0292(4) Uani 1 1 d . . .
H38 H 0.1284 0.8821 0.6512 0.035 Uiso 1 1 calc R . .
C5 C 0.86040(16) 0.75740(14) 0.36935(13) 0.0278(4) Uani 1 1 d . . .
H13 H 0.8251 0.7108 0.4053 0.033 Uiso 1 1 calc R . .
C12 C 0.56292(16) 0.76575(13) 0.37816(12) 0.0240(4) Uani 1 1 d . . .
H15 H 0.5911 0.7182 0.4145 0.029 Uiso 1 1 calc R . .
O8 O 0.53565(16) 0.51455(14) 0.09228(12) 0.0531(5) Uani 1 1 d . . .
H8 H 0.4769 0.5486 0.0876 0.064 Uiso 1 1 calc R . .
C11 C 0.48762(15) 0.74892(13) 0.33724(12) 0.0227(4) Uani 1 1 d . . .
C26 C 0.91867(17) 0.53337(14) 0.29618(13) 0.0291(4) Uani 1 1 d . . .
H26 H 0.8752 0.5320 0.3508 0.035 Uiso 1 1 calc R . .
C40 C -0.08438(16) 0.77396(14) 0.67034(13) 0.0266(4) Uani 1 1 d . . .
C7 C 0.68265(16) 0.86689(14) 0.41258(13) 0.0268(4) Uani 1 1 d . . .
H20 H 0.6707 0.9335 0.4158 0.032 Uiso 1 1 calc R . .
C14 C 0.44926(16) 0.65628(13) 0.34835(13) 0.0267(4) Uani 1 1 d . . .
H14 H 0.3752 0.6670 0.3347 0.032 Uiso 1 1 calc R . .
C45 C -0.07733(17) 0.77466(15) 0.83245(13) 0.0303(4) Uani 1 1 d . . .
C21 C 0.79639(18) 0.42852(14) 0.27006(14) 0.0319(5) Uani 1 1 d . . .
H21 H 0.8162 0.3773 0.2360 0.038 Uiso 1 1 calc R . .
C41 C -0.07574(17) 0.77537(15) 0.58515(13) 0.0296(4) Uani 1 1 d . . .
H41 H -0.1282 0.7493 0.5682 0.035 Uiso 1 1 calc R . .
C20 C 0.52537(17) 0.59500(13) 0.28784(13) 0.0273(4) Uani 1 1 d . . .
C39 C -0.00407(16) 0.81526(14) 0.69058(13) 0.0275(4) Uani 1 1 d . . .
C59 C -0.35653(16) 0.72982(13) 0.71103(13) 0.0261(4) Uani 1 1 d . . .
C8 C 0.55635(16) 0.91951(13) 0.31483(13) 0.0255(4) Uani 1 1 d . . .
C3 C 0.85355(17) 0.91047(14) 0.30829(13) 0.0283(4) Uani 1 1 d . . .
N37 N -0.12271(17) 0.73075(14) 1.05487(12) 0.0383(4) Uani 1 1 d . . .
C37 C 0.08668(17) 0.85259(14) 0.54952(13) 0.0284(4) Uani 1 1 d . . .
C17 C 0.65697(18) 0.47451(14) 0.18155(14) 0.0326(5) Uani 1 1 d . . .
C27 C 0.89179(17) 0.48472(14) 0.24247(13) 0.0291(4) Uani 1 1 d . . .
N41 N 0.16927(15) 0.88736(13) 0.49253(11) 0.0333(4) Uani 1 1 d . . .
C28 C 1.03148(17) 0.63935(15) 0.33278(13) 0.0312(5) Uani 1 1 d . . .
H28 H 1.1121 0.6446 0.3148 0.037 Uiso 1 1 calc R . .
C18 C 0.68956(17) 0.48340(14) 0.25155(14) 0.0298(4) Uani 1 1 d . . .
C2 C 0.96238(18) 0.89128(15) 0.26430(13) 0.0313(5) Uani 1 1 d . . .
C19 C 0.62268(17) 0.54425(13) 0.30378(13) 0.0283(4) Uani 1 1 d . . .
H19 H 0.6443 0.5512 0.3518 0.034 Uiso 1 1 calc R . .
C43 C -0.16518(16) 0.73540(14) 0.73326(13) 0.0274(4) Uani 1 1 d . . .
C15 C 0.49748(18) 0.58767(14) 0.21491(14) 0.0324(5) Uani 1 1 d . . .
C25 C 1.00624(17) 0.58393(15) 0.27351(13) 0.0296(4) Uani 1 1 d . . .
C6 C 0.96912(17) 0.73564(15) 0.32548(13) 0.0292(4) Uani 1 1 d . . .
C60 C -0.40007(17) 0.82542(14) 0.72962(14) 0.0290(4) Uani 1 1 d . . .
O16 O 1.26730(16) 0.90363(14) 0.13229(12) 0.0544(5) Uani 1 1 d . . .
H16 H 1.2080 0.8872 0.1614 0.065 Uiso 1 1 calc R . .
C47 C -0.13471(19) 0.73139(16) 0.97788(14) 0.0345(5) Uani 1 1 d . . .
C44 C -0.15942(17) 0.73303(14) 0.81479(14) 0.0300(4) Uani 1 1 d . . .
C30 C 0.4325(2) 0.61142(15) 0.43748(14) 0.0372(5) Uani 1 1 d . . .
H30A H 0.4000 0.5558 0.4429 0.056 Uiso 1 1 calc R . .
H30B H 0.3828 0.6531 0.4737 0.056 Uiso 1 1 calc R . .
H30C H 0.5040 0.5967 0.4527 0.056 Uiso 1 1 calc R . .
C22 C 0.95420(17) 0.49030(14) 0.16175(13) 0.0303(4) Uani 1 1 d . . .
C58 C -0.42615(18) 0.68044(15) 0.68910(14) 0.0325(5) Uani 1 1 d . . .
H58 H -0.4995 0.7075 0.6876 0.039 Uiso 1 1 calc R . .
C54 C -0.24812(16) 0.68928(14) 0.71212(13) 0.0277(4) Uani 1 1 d . . .
C42 C 0.00519(18) 0.81274(15) 0.52696(13) 0.0315(5) Uani 1 1 d . . .
H42 H 0.0078 0.8124 0.4706 0.038 Uiso 1 1 calc R . .
C46 C -0.06504(18) 0.77495(16) 0.91001(14) 0.0341(5) Uani 1 1 d . . .
H46 H -0.0091 0.8047 0.9182 0.041 Uiso 1 1 calc R . .
C24 C 1.07071(17) 0.58344(16) 0.19356(14) 0.0329(5) Uani 1 1 d . . .
C16 C 0.5625(2) 0.52629(16) 0.16227(15) 0.0369(5) Uani 1 1 d . . .
C23 C 1.04396(18) 0.53778(16) 0.13775(13) 0.0324(5) Uani 1 1 d . . .
C48 C -0.2183(2) 0.68834(17) 0.96183(15) 0.0397(5) Uani 1 1 d . . .
H48 H -0.2670 0.6587 1.0063 0.048 Uiso 1 1 calc R . .
C49 C -0.22921(19) 0.68918(17) 0.88399(15) 0.0376(5) Uani 1 1 d . . .
H49 H -0.2851 0.6596 0.8755 0.045 Uiso 1 1 calc R . .
C32 C 1.0111(2) 0.59300(17) 0.42127(14) 0.0395(5) Uani 1 1 d . . .
H32A H 0.9320 0.5895 0.4423 0.059 Uiso 1 1 calc R . .
H32B H 1.0357 0.6280 0.4554 0.059 Uiso 1 1 calc R . .
H32C H 1.0525 0.5318 0.4227 0.059 Uiso 1 1 calc R . .
C36 C 0.24617(18) 0.93569(17) 0.51520(14) 0.0366(5) Uani 1 1 d . . .
H36A H 0.2052 0.9716 0.5602 0.044 Uiso 1 1 calc R . .
H36B H 0.2764 0.9784 0.4676 0.044 Uiso 1 1 calc R . .
C29 C 0.66440(18) 0.82083(16) 0.50119(13) 0.0341(5) Uani 1 1 d . . .
H29A H 0.6784 0.7550 0.5013 0.051 Uiso 1 1 calc R . .
H29B H 0.5880 0.8387 0.5304 0.051 Uiso 1 1 calc R . .
H29C H 0.7151 0.8393 0.5286 0.051 Uiso 1 1 calc R . .
C34 C 0.18950(19) 0.88013(17) 0.40489(13) 0.0368(5) Uani 1 1 d . . .
H34A H 0.1592 0.8266 0.3977 0.044 Uiso 1 1 calc R . .
H34B H 0.2702 0.8707 0.3814 0.044 Uiso 1 1 calc R . .
C57 C -0.3908(2) 0.59358(16) 0.66959(17) 0.0421(6) Uani 1 1 d . . .
H57 H -0.4390 0.5616 0.6540 0.051 Uiso 1 1 calc R . .
C31 C 0.7806(2) 0.38609(17) 0.35982(16) 0.0440(6) Uani 1 1 d . . .
H31A H 0.8509 0.3524 0.3691 0.066 Uiso 1 1 calc R . .
H31B H 0.7252 0.3448 0.3719 0.066 Uiso 1 1 calc R . .
H31C H 0.7555 0.4339 0.3958 0.066 Uiso 1 1 calc R . .
C52 C -0.2031(2) 0.69691(18) 1.12754(15) 0.0453(6) Uani 1 1 d . . .
H52A H -0.1671 0.6802 1.1743 0.054 Uiso 1 1 calc R . .
H52B H -0.2260 0.6416 1.1166 0.054 Uiso 1 1 calc R . .
C35 C 0.3414(2) 0.8727(2) 0.54246(18) 0.0503(7) Uani 1 1 d . . .
H35A H 0.3122 0.8314 0.5907 0.075 Uiso 1 1 calc R . .
H35B H 0.3902 0.9084 0.5564 0.075 Uiso 1 1 calc R . .
H35C H 0.3831 0.8376 0.4979 0.075 Uiso 1 1 calc R . .
C55 C -0.2141(2) 0.60094(16) 0.69339(18) 0.0445(6) Uani 1 1 d . . .
H55 H -0.1410 0.5729 0.6948 0.053 Uiso 1 1 calc R . .
C50 C -0.0350(2) 0.7743(2) 1.06979(16) 0.0479(6) Uani 1 1 d . . .
H50A H 0.0344 0.7583 1.0289 0.057 Uiso 1 1 calc R . .
H50B H -0.0222 0.7494 1.1247 0.057 Uiso 1 1 calc R . .
C56 C -0.2854(2) 0.55333(17) 0.6727(2) 0.0519(7) Uani 1 1 d . . .
H56 H -0.2614 0.4928 0.6607 0.062 Uiso 1 1 calc R . .
C33 C 0.1381(3) 0.9627(2) 0.35899(18) 0.0540(7) Uani 1 1 d . . .
H33A H 0.0575 0.9682 0.3774 0.081 Uiso 1 1 calc R . .
H33B H 0.1599 0.9575 0.3001 0.081 Uiso 1 1 calc R . .
H33C H 0.1634 1.0165 0.3694 0.081 Uiso 1 1 calc R . .
C51 C -0.0602(3) 0.8758(2) 1.06547(19) 0.0618(8) Uani 1 1 d . . .
H51A H -0.0739 0.9013 1.0116 0.093 Uiso 1 1 calc R . .
H51B H 0.0029 0.8999 1.0738 0.093 Uiso 1 1 calc R . .
H51C H -0.1259 0.8925 1.1083 0.093 Uiso 1 1 calc R . .
C62 C 1.3418(5) 1.0279(4) 0.0408(4) 0.133(2) Uani 1 1 d U . .
H62A H 1.4089 1.0133 0.0620 0.199 Uiso 1 1 calc R . .
H62B H 1.3277 1.0933 0.0250 0.199 Uiso 1 1 calc R . .
H62C H 1.3516 0.9963 -0.0072 0.199 Uiso 1 1 calc R . .
C61 C 1.2486(3) 0.9994(3) 0.1040(3) 0.0843(12) Uani 1 1 d U . .
H61A H 1.2359 1.0343 0.1510 0.101 Uiso 1 1 calc R . .
H61B H 1.1813 1.0127 0.0820 0.101 Uiso 1 1 calc R . .
C53 C -0.3035(3) 0.7650(2) 1.1504(2) 0.0795(12) Uani 1 1 d . . .
H53A H -0.2814 0.8198 1.1617 0.119 Uiso 1 1 calc R . .
H53B H -0.3538 0.7396 1.1995 0.119 Uiso 1 1 calc R . .
H53C H -0.3410 0.7801 1.1051 0.119 Uiso 1 1 calc R . .
C66 C 0.3663(6) 0.7770(5) 0.0353(4) 0.0229(16) Uiso 0.278(4) 1 d P A 1
H66A H 0.3405 0.7598 0.0943 0.034 Uiso 0.278(4) 1 calc PR A 1
H66B H 0.3578 0.7293 0.0054 0.034 Uiso 0.278(4) 1 calc PR A 1
H66C H 0.3225 0.8338 0.0185 0.034 Uiso 0.278(4) 1 calc PR A 1
O17 O 0.66926(18) 0.25418(14) 0.1749(2) 0.0873(9) Uani 1 1 d U . .
H17 H 0.6124 0.2314 0.2007 0.105 Uiso 1 1 calc R . .
C63 C 0.7616(3) 0.1901(2) 0.1763(3) 0.0744(10) Uani 1 1 d U . .
H63A H 0.7540 0.1582 0.2326 0.089 Uiso 1 1 calc R . .
H63B H 0.8269 0.2221 0.1642 0.089 Uiso 1 1 calc R . .
C64 C 0.7845(4) 0.1198(2) 0.1177(2) 0.0804(11) Uani 1 1 d U . .
H64A H 0.7260 0.0811 0.1339 0.121 Uiso 1 1 calc R . .
H64B H 0.8559 0.0827 0.1192 0.121 Uiso 1 1 calc R . .
H64C H 0.7863 0.1501 0.0619 0.121 Uiso 1 1 calc R . .
C66A C 0.4654(6) 0.7106(6) -0.0275(5) 0.130(3) Uani 0.722(4) 1 d PU A 2
H66D H 0.4623 0.7765 -0.0388 0.195 Uiso 0.722(4) 1 calc PR A 2
H66E H 0.4862 0.6844 -0.0794 0.195 Uiso 0.722(4) 1 calc PR A 2
H66F H 0.5204 0.6860 0.0048 0.195 Uiso 0.722(4) 1 calc PR A 2
C65A C 0.3499(5) 0.6866(9) 0.0215(4) 0.168(5) Uani 0.722(4) 1 d PU A 2
H65A H 0.3279 0.7164 0.0722 0.202 Uiso 0.722(4) 1 calc PR A 2
H65B H 0.2951 0.7116 -0.0119 0.202 Uiso 0.722(4) 1 calc PR A 2
O18A O 0.34630(17) 0.59445(16) 0.04267(14) 0.0326(6) Uani 0.722(4) 1 d P A 2
H18A H 0.3560 0.5696 0.0000 0.039 Uiso 0.722(4) 1 calc PR A 2
C65 C 0.4833(11) 0.7891(9) 0.0167(8) 0.069(3) Uiso 0.278(4) 1 d P A 1
H65C H 0.4927 0.8340 0.0499 0.082 Uiso 0.278(4) 1 calc PR A 1
H65D H 0.5280 0.7310 0.0313 0.082 Uiso 0.278(4) 1 calc PR A 1
O18 O 0.5169(18) 0.8158(16) -0.0585(14) 0.189(8) Uiso 0.278(4) 1 d P A 1
H18 H 0.4647 0.8480 -0.0763 0.227 Uiso 0.278(4) 1 calc PR A 1


_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 C10 1.372(2) . ?
O6 H6 0.8400 . ?
O4 C8 1.372(2) . ?
O4 H4 0.8400 . ?
O13 C45 1.368(3) . ?
O13 C39 1.368(2) . ?
O5 C9 1.364(2) . ?
O5 H5 0.8400 . ?
O3 C3 1.377(3) . ?
O3 H3 0.8400 . ?
O14 C60 1.243(2) . ?
O10 C22 1.383(3) . ?
O10 H10 0.8400 . ?
O2 C2 1.377(3) . ?
O2 H2 0.8400 . ?
O7 C15 1.372(3) . ?
O7 H7 0.8400 . ?
O12 C24 1.371(3) . ?
O12 H12 0.8400 . ?
O9 C17 1.395(3) . ?
O9 H9 0.8400 . ?
O11 C23 1.370(3) . ?
O11 H11 0.8400 . ?
O1 C1 1.377(3) . ?
O1 H1 0.8400 . ?
O15 C60 1.268(3) . ?
C10 C11 1.389(3) . ?
C10 C9 1.398(3) . ?
C13 C12 1.395(3) . ?
C13 C8 1.396(3) . ?
C13 C7 1.526(3) . ?
C4 C3 1.391(3) . ?
C4 C5 1.392(3) . ?
C4 C7 1.531(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.400(3) . ?
C9 C8 1.397(3) . ?
C38 C39 1.367(3) . ?
C38 C37 1.412(3) . ?
C38 H38 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H13 0.9500 . ?
C12 C11 1.388(3) . ?
C12 H15 0.9500 . ?
O8 C16 1.361(3) . ?
O8 H8 0.8400 . ?
C11 C14 1.530(3) . ?
C26 C25 1.394(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C40 C43 1.407(3) . ?
C40 C39 1.416(3) . ?
C40 C41 1.420(3) . ?
C7 C29 1.532(3) . ?
C7 H20 1.0000 . ?
C14 C20 1.527(3) . ?
C14 C30 1.535(3) . ?
C14 H14 1.0000 . ?
C45 C46 1.365(3) . ?
C45 C44 1.417(3) . ?
C21 C27 1.530(3) . ?
C21 C18 1.532(3) . ?
C21 C31 1.534(3) . ?
C21 H21 1.0000 . ?
C41 C42 1.362(3) . ?
C41 H41 0.9500 . ?
C20 C19 1.394(3) . ?
C20 C15 1.396(3) . ?
C59 C58 1.398(3) . ?
C59 C54 1.402(3) . ?
C59 C60 1.507(3) . ?
C3 C2 1.394(3) . ?
N37 C47 1.352(3) . ?
N37 C52 1.470(3) . ?
N37 C50 1.475(3) . ?
C37 N41 1.349(3) . ?
C37 C42 1.435(3) . ?
C17 C18 1.385(3) . ?
C17 C16 1.390(3) . ?
C27 C22 1.395(3) . ?
N41 C34 1.463(3) . ?
N41 C36 1.467(3) . ?
C28 C25 1.530(3) . ?
C28 C6 1.531(3) . ?
C28 C32 1.532(3) . ?
C28 H28 1.0000 . ?
C18 C19 1.399(3) . ?
C19 H19 0.9500 . ?
C43 C44 1.399(3) . ?
C43 C54 1.496(3) . ?
C15 C16 1.401(3) . ?
C25 C24 1.396(3) . ?
O16 C61 1.448(4) . ?
O16 H16 0.8400 . ?
C47 C46 1.409(3) . ?
C47 C48 1.434(3) . ?
C44 C49 1.425(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 C23 1.387(3) . ?
C58 C57 1.376(3) . ?
C58 H58 0.9500 . ?
C54 C55 1.391(3) . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C24 C23 1.393(3) . ?
C48 C49 1.361(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 C35 1.519(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 C33 1.500(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C57 C56 1.373(4) . ?
C57 H57 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C52 C53 1.497(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C55 C56 1.386(3) . ?
C55 H55 0.9500 . ?
C50 C51 1.507(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C56 H56 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C62 C61 1.454(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C66 C65 1.468(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O17 C63 1.382(4) . ?
O17 H17 0.8400 . ?
C63 C64 1.513(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66A C65A 1.557(10) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C65A O18A 1.389(13) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
O18A H18A 0.8400 . ?
C65 O18 1.26(2) . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
O18 H18 0.8400 . ?

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
C10 O6 H6 109.5 . . ?
C8 O4 H4 109.5 . . ?
C45 O13 C39 120.39(16) . . ?
C9 O5 H5 109.5 . . ?
C3 O3 H3 109.5 . . ?
C22 O10 H10 109.5 . . ?
C2 O2 H2 109.5 . . ?
C15 O7 H7 109.5 . . ?
C24 O12 H12 109.5 . . ?
C17 O9 H9 109.5 . . ?
C23 O11 H11 109.5 . . ?
C1 O1 H1 109.5 . . ?
O6 C10 C11 118.73(17) . . ?
O6 C10 C9 119.55(18) . . ?
C11 C10 C9 121.72(17) . . ?
C12 C13 C8 118.39(17) . . ?
C12 C13 C7 121.68(18) . . ?
C8 C13 C7 119.93(17) . . ?
C3 C4 C5 117.29(19) . . ?
C3 C4 C7 120.23(18) . . ?
C5 C4 C7 122.48(19) . . ?
O1 C1 C2 118.1(2) . . ?
O1 C1 C6 121.8(2) . . ?
C2 C1 C6 120.09(19) . . ?
O5 C9 C8 123.63(18) . . ?
O5 C9 C10 117.37(17) . . ?
C8 C9 C10 118.86(18) . . ?
C39 C38 C37 119.69(18) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C4 C5 C6 123.2(2) . . ?
C4 C5 H13 118.4 . . ?
C6 C5 H13 118.4 . . ?
C11 C12 C13 122.38(18) . . ?
C11 C12 H15 118.8 . . ?
C13 C12 H15 118.8 . . ?
C16 O8 H8 109.5 . . ?
C12 C11 C10 117.88(17) . . ?
C12 C11 C14 122.11(18) . . ?
C10 C11 C14 120.00(17) . . ?
C25 C26 C27 123.14(19) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C43 C40 C39 119.71(19) . . ?
C43 C40 C41 124.89(18) . . ?
C39 C40 C41 115.40(18) . . ?
C13 C7 C4 111.28(16) . . ?
C13 C7 C29 113.04(17) . . ?
C4 C7 C29 112.83(17) . . ?
C13 C7 H20 106.4 . . ?
C4 C7 H20 106.4 . . ?
C29 C7 H20 106.4 . . ?
C20 C14 C11 111.47(15) . . ?
C20 C14 C30 112.58(17) . . ?
C11 C14 C30 112.36(17) . . ?
C20 C14 H14 106.7 . . ?
C11 C14 H14 106.7 . . ?
C30 C14 H14 106.7 . . ?
C46 C45 O13 115.83(19) . . ?
C46 C45 C44 123.4(2) . . ?
O13 C45 C44 120.72(19) . . ?
C27 C21 C18 111.01(17) . . ?
C27 C21 C31 113.1(2) . . ?
C18 C21 C31 112.24(18) . . ?
C27 C21 H21 106.7 . . ?
C18 C21 H21 106.7 . . ?
C31 C21 H21 106.7 . . ?
C42 C41 C40 122.28(19) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C19 C20 C15 118.26(19) . . ?
C19 C20 C14 121.69(19) . . ?
C15 C20 C14 120.04(19) . . ?
C38 C39 O13 115.70(17) . . ?
C38 C39 C40 123.97(19) . . ?
O13 C39 C40 120.34(18) . . ?
C58 C59 C54 118.56(19) . . ?
C58 C59 C60 118.53(18) . . ?
C54 C59 C60 122.88(18) . . ?
O4 C8 C13 118.14(17) . . ?
O4 C8 C9 121.11(18) . . ?
C13 C8 C9 120.73(18) . . ?
O3 C3 C4 124.63(19) . . ?
O3 C3 C2 114.45(19) . . ?
C4 C3 C2 120.9(2) . . ?
C47 N37 C52 122.1(2) . . ?
C47 N37 C50 120.8(2) . . ?
C52 N37 C50 116.7(2) . . ?
N41 C37 C38 120.80(18) . . ?
N41 C37 C42 121.54(19) . . ?
C38 C37 C42 117.66(19) . . ?
C18 C17 C16 121.21(19) . . ?
C18 C17 O9 120.8(2) . . ?
C16 C17 O9 117.9(2) . . ?
C26 C27 C22 117.48(19) . . ?
C26 C27 C21 121.63(19) . . ?
C22 C27 C21 120.88(19) . . ?
C37 N41 C34 123.50(18) . . ?
C37 N41 C36 121.39(18) . . ?
C34 N41 C36 115.12(17) . . ?
C25 C28 C6 110.40(17) . . ?
C25 C28 C32 112.84(19) . . ?
C6 C28 C32 112.57(18) . . ?
C25 C28 H28 106.9 . . ?
C6 C28 H28 106.9 . . ?
C32 C28 H28 106.9 . . ?
C17 C18 C19 118.0(2) . . ?
C17 C18 C21 120.50(19) . . ?
C19 C18 C21 121.5(2) . . ?
O2 C2 C1 118.6(2) . . ?
O2 C2 C3 120.7(2) . . ?
C1 C2 C3 120.7(2) . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C44 C43 C40 118.91(18) . . ?
C44 C43 C54 120.93(19) . . ?
C40 C43 C54 119.84(19) . . ?
O7 C15 C20 123.92(19) . . ?
O7 C15 C16 115.8(2) . . ?
C20 C15 C16 120.2(2) . . ?
C26 C25 C24 117.6(2) . . ?
C26 C25 C28 122.08(19) . . ?
C24 C25 C28 120.3(2) . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C28 122.0(2) . . ?
C1 C6 C28 120.20(19) . . ?
O14 C60 O15 124.45(19) . . ?
O14 C60 C59 119.27(18) . . ?
O15 C60 C59 116.27(18) . . ?
C61 O16 H16 109.5 . . ?
N37 C47 C46 120.9(2) . . ?
N37 C47 C48 121.8(2) . . ?
C46 C47 C48 117.3(2) . . ?
C43 C44 C45 119.48(19) . . ?
C43 C44 C49 125.0(2) . . ?
C45 C44 C49 115.5(2) . . ?
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 . . ?
O10 C22 C23 114.57(18) . . ?
O10 C22 C27 124.61(19) . . ?
C23 C22 C27 120.8(2) . . ?
C57 C58 C59 121.5(2) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C55 C54 C59 119.29(19) . . ?
C55 C54 C43 116.99(19) . . ?
C59 C54 C43 123.72(18) . . ?
C41 C42 C37 121.0(2) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C45 C46 C47 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
O12 C24 C23 117.99(19) . . ?
O12 C24 C25 121.4(2) . . ?
C23 C24 C25 120.6(2) . . ?
O8 C16 C17 118.2(2) . . ?
O8 C16 C15 122.0(2) . . ?
C17 C16 C15 119.9(2) . . ?
O11 C23 C22 122.7(2) . . ?
O11 C23 C24 117.06(19) . . ?
C22 C23 C24 120.21(19) . . ?
C49 C48 C47 121.2(2) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C44 122.1(2) . . ?
C48 C49 H49 118.9 . . ?
C44 C49 H49 118.9 . . ?
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 . . ?
N41 C36 C35 112.9(2) . . ?
N41 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
N41 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
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 . . ?
N41 C34 C33 112.4(2) . . ?
N41 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N41 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C56 C57 C58 119.8(2) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
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 . . ?
N37 C52 C53 112.6(2) . . ?
N37 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
N37 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C56 C55 C54 120.8(2) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
N37 C50 C51 114.3(2) . . ?
N37 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
N37 C50 H50B 108.7 . . ?
C51 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O16 C61 C62 111.8(4) . . ?
O16 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
O16 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 O17 H17 109.5 . . ?
O17 C63 C64 116.6(3) . . ?
O17 C63 H63A 108.1 . . ?
C64 C63 H63A 108.1 . . ?
O17 C63 H63B 108.1 . . ?
C64 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
O18A C65A C66A 114.1(7) . . ?
O18A C65A H65A 108.7 . . ?
C66A C65A H65A 108.7 . . ?
O18A C65A H65B 108.7 . . ?
C66A C65A H65B 108.7 . . ?
H65A C65A H65B 107.6 . . ?
C65A O18A H18A 109.5 . . ?
O18 C65 C66 110.7(15) . . ?
O18 C65 H65C 109.5 . . ?
C66 C65 H65C 109.5 . . ?
O18 C65 H65D 109.5 . . ?
C66 C65 H65D 109.5 . . ?
H65C C65 H65D 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 C10 C9 O5 -1.4(3) . . . . ?
C11 C10 C9 O5 178.38(18) . . . . ?
O6 C10 C9 C8 -177.30(18) . . . . ?
C11 C10 C9 C8 2.5(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C7 C4 C5 C6 -179.06(18) . . . . ?
C8 C13 C12 C11 0.4(3) . . . . ?
C7 C13 C12 C11 -179.23(18) . . . . ?
C13 C12 C11 C10 0.4(3) . . . . ?
C13 C12 C11 C14 179.59(18) . . . . ?
O6 C10 C11 C12 177.88(17) . . . . ?
C9 C10 C11 C12 -1.9(3) . . . . ?
O6 C10 C11 C14 -1.3(3) . . . . ?
C9 C10 C11 C14 178.91(17) . . . . ?
C12 C13 C7 C4 88.6(2) . . . . ?
C8 C13 C7 C4 -91.0(2) . . . . ?
C12 C13 C7 C29 -39.5(3) . . . . ?
C8 C13 C7 C29 140.82(19) . . . . ?
C3 C4 C7 C13 91.5(2) . . . . ?
C5 C4 C7 C13 -87.7(2) . . . . ?
C3 C4 C7 C29 -140.25(19) . . . . ?
C5 C4 C7 C29 40.6(3) . . . . ?
C12 C11 C14 C20 -88.5(2) . . . . ?
C10 C11 C14 C20 90.6(2) . . . . ?
C12 C11 C14 C30 38.9(3) . . . . ?
C10 C11 C14 C30 -141.96(19) . . . . ?
C39 O13 C45 C46 174.13(19) . . . . ?
C39 O13 C45 C44 -6.5(3) . . . . ?
C43 C40 C41 C42 -179.2(2) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C11 C14 C20 C19 84.1(2) . . . . ?
C30 C14 C20 C19 -43.2(3) . . . . ?
C11 C14 C20 C15 -96.9(2) . . . . ?
C30 C14 C20 C15 135.8(2) . . . . ?
C37 C38 C39 O13 178.86(19) . . . . ?
C37 C38 C39 C40 -1.4(3) . . . . ?
C45 O13 C39 C38 -174.16(19) . . . . ?
C45 O13 C39 C40 6.1(3) . . . . ?
C43 C40 C39 C38 179.7(2) . . . . ?
C41 C40 C39 C38 -0.3(3) . . . . ?
C43 C40 C39 O13 -0.5(3) . . . . ?
C41 C40 C39 O13 179.40(19) . . . . ?
C12 C13 C8 O4 -178.21(18) . . . . ?
C7 C13 C8 O4 1.4(3) . . . . ?
C12 C13 C8 C9 0.2(3) . . . . ?
C7 C13 C8 C9 179.83(18) . . . . ?
O5 C9 C8 O4 1.1(3) . . . . ?
C10 C9 C8 O4 176.75(18) . . . . ?
O5 C9 C8 C13 -177.19(19) . . . . ?
C10 C9 C8 C13 -1.6(3) . . . . ?
C5 C4 C3 O3 179.25(18) . . . . ?
C7 C4 C3 O3 0.1(3) . . . . ?
C5 C4 C3 C2 -2.5(3) . . . . ?
C7 C4 C3 C2 178.35(18) . . . . ?
C39 C38 C37 N41 -177.4(2) . . . . ?
C39 C38 C37 C42 2.5(3) . . . . ?
C25 C26 C27 C22 -2.2(3) . . . . ?
C25 C26 C27 C21 178.82(19) . . . . ?
C18 C21 C27 C26 93.7(2) . . . . ?
C31 C21 C27 C26 -33.5(3) . . . . ?
C18 C21 C27 C22 -85.2(2) . . . . ?
C31 C21 C27 C22 147.6(2) . . . . ?
C38 C37 N41 C34 173.9(2) . . . . ?
C42 C37 N41 C34 -6.0(3) . . . . ?
C38 C37 N41 C36 -6.0(3) . . . . ?
C42 C37 N41 C36 174.1(2) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
O9 C17 C18 C19 178.98(18) . . . . ?
C16 C17 C18 C21 -177.5(2) . . . . ?
O9 C17 C18 C21 -0.4(3) . . . . ?
C27 C21 C18 C17 97.5(2) . . . . ?
C31 C21 C18 C17 -134.8(2) . . . . ?
C27 C21 C18 C19 -81.9(2) . . . . ?
C31 C21 C18 C19 45.8(3) . . . . ?
O1 C1 C2 O2 0.4(3) . . . . ?
C6 C1 C2 O2 -179.47(18) . . . . ?
O1 C1 C2 C3 179.63(19) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
O3 C3 C2 O2 -0.6(3) . . . . ?
C4 C3 C2 O2 -179.01(18) . . . . ?
O3 C3 C2 C1 -179.79(18) . . . . ?
C4 C3 C2 C1 1.8(3) . . . . ?
C15 C20 C19 C18 -3.3(3) . . . . ?
C14 C20 C19 C18 175.75(18) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C21 C18 C19 C20 179.79(18) . . . . ?
C39 C40 C43 C44 -4.6(3) . . . . ?
C41 C40 C43 C44 175.5(2) . . . . ?
C39 C40 C43 C54 -178.19(18) . . . . ?
C41 C40 C43 C54 1.9(3) . . . . ?
C19 C20 C15 O7 -179.51(19) . . . . ?
C14 C20 C15 O7 1.4(3) . . . . ?
C19 C20 C15 C16 4.1(3) . . . . ?
C14 C20 C15 C16 -175.03(19) . . . . ?
C27 C26 C25 C24 -1.5(3) . . . . ?
C27 C26 C25 C28 177.83(19) . . . . ?
C6 C28 C25 C26 -90.3(2) . . . . ?
C32 C28 C25 C26 36.7(3) . . . . ?
C6 C28 C25 C24 89.0(2) . . . . ?
C32 C28 C25 C24 -144.1(2) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C28 -179.05(18) . . . . ?
O1 C1 C6 C5 179.66(19) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
O1 C1 C6 C28 -1.6(3) . . . . ?
C2 C1 C6 C28 178.28(19) . . . . ?
C25 C28 C6 C5 85.7(2) . . . . ?
C32 C28 C6 C5 -41.4(3) . . . . ?
C25 C28 C6 C1 -93.0(2) . . . . ?
C32 C28 C6 C1 139.9(2) . . . . ?
C58 C59 C60 O14 -157.3(2) . . . . ?
C54 C59 C60 O14 20.5(3) . . . . ?
C58 C59 C60 O15 22.0(3) . . . . ?
C54 C59 C60 O15 -160.2(2) . . . . ?
C52 N37 C47 C46 171.5(2) . . . . ?
C50 N37 C47 C46 -1.1(3) . . . . ?
C52 N37 C47 C48 -8.3(3) . . . . ?
C50 N37 C47 C48 179.0(2) . . . . ?
C40 C43 C44 C45 4.2(3) . . . . ?
C54 C43 C44 C45 177.76(19) . . . . ?
C40 C43 C44 C49 -174.1(2) . . . . ?
C54 C43 C44 C49 -0.6(3) . . . . ?
C46 C45 C44 C43 -179.4(2) . . . . ?
O13 C45 C44 C43 1.3(3) . . . . ?
C46 C45 C44 C49 -0.9(3) . . . . ?
O13 C45 C44 C49 179.7(2) . . . . ?
C26 C27 C22 O10 -175.6(2) . . . . ?
C21 C27 C22 O10 3.3(3) . . . . ?
C26 C27 C22 C23 4.1(3) . . . . ?
C21 C27 C22 C23 -176.9(2) . . . . ?
C54 C59 C58 C57 0.6(3) . . . . ?
C60 C59 C58 C57 178.5(2) . . . . ?
C58 C59 C54 C55 -1.5(3) . . . . ?
C60 C59 C54 C55 -179.3(2) . . . . ?
C58 C59 C54 C43 179.1(2) . . . . ?
C60 C59 C54 C43 1.2(3) . . . . ?
C44 C43 C54 C55 -92.9(3) . . . . ?
C40 C43 C54 C55 80.6(3) . . . . ?
C44 C43 C54 C59 86.5(3) . . . . ?
C40 C43 C54 C59 -100.0(2) . . . . ?
C40 C41 C42 C37 0.2(3) . . . . ?
N41 C37 C42 C41 177.9(2) . . . . ?
C38 C37 C42 C41 -2.0(3) . . . . ?
O13 C45 C46 C47 -179.7(2) . . . . ?
C44 C45 C46 C47 0.9(4) . . . . ?
N37 C47 C46 C45 179.5(2) . . . . ?
C48 C47 C46 C45 -0.6(3) . . . . ?
C26 C25 C24 O12 -177.7(2) . . . . ?
C28 C25 C24 O12 3.0(3) . . . . ?
C26 C25 C24 C23 3.4(3) . . . . ?
C28 C25 C24 C23 -175.9(2) . . . . ?
C18 C17 C16 O8 179.6(2) . . . . ?
O9 C17 C16 O8 2.4(3) . . . . ?
C18 C17 C16 C15 -1.1(3) . . . . ?
O9 C17 C16 C15 -178.30(19) . . . . ?
O7 C15 C16 O8 0.6(3) . . . . ?
C20 C15 C16 O8 177.3(2) . . . . ?
O7 C15 C16 C17 -178.6(2) . . . . ?
C20 C15 C16 C17 -1.9(3) . . . . ?
O10 C22 C23 O11 -1.1(3) . . . . ?
C27 C22 C23 O11 179.1(2) . . . . ?
O10 C22 C23 C24 177.5(2) . . . . ?
C27 C22 C23 C24 -2.3(3) . . . . ?
O12 C24 C23 O11 -1.9(3) . . . . ?
C25 C24 C23 O11 177.1(2) . . . . ?
O12 C24 C23 C22 179.4(2) . . . . ?
C25 C24 C23 C22 -1.6(3) . . . . ?
N37 C47 C48 C49 -179.7(2) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C44 -0.5(4) . . . . ?
C43 C44 C49 C48 179.1(2) . . . . ?
C45 C44 C49 C48 0.7(3) . . . . ?
C37 N41 C36 C35 84.3(3) . . . . ?
C34 N41 C36 C35 -95.6(3) . . . . ?
C37 N41 C34 C33 96.3(3) . . . . ?
C36 N41 C34 C33 -83.8(3) . . . . ?
C59 C58 C57 C56 1.0(4) . . . . ?
C47 N37 C52 C53 -80.3(3) . . . . ?
C50 N37 C52 C53 92.6(3) . . . . ?
C59 C54 C55 C56 0.8(4) . . . . ?
C43 C54 C55 C56 -179.7(3) . . . . ?
C47 N37 C50 C51 77.9(3) . . . . ?
C52 N37 C50 C51 -95.1(3) . . . . ?
C58 C57 C56 C55 -1.7(4) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_239l
_database_code_depnum_ccdc_archive 'CCDC 1012602'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'C-ethylpyrogallol[4]arene with rhodamine B'
_chemical_formula_moiety         
'C36 H40 O12, C28 H30 O3 N2, 2(C2 H6 O1), 2(H2 O1)'
_chemical_formula_sum            'C68 H86 N2 O19'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1235.39

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4659(7)
_cell_length_b                   15.6276(8)
_cell_length_c                   17.6068(9)
_cell_angle_alpha                69.247(2)
_cell_angle_beta                 75.581(3)
_cell_angle_gamma                78.539(3)
_cell_volume                     3083.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      65.1
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            35532
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         65.21
_reflns_number_total             10079
_reflns_number_gt                8630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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. The two lone oxygen atoms
 are water molecules in which the hydrogen atoms have not be modeled but
 the hydrogen atoms have been included in the molecular formula. High solvent
 hydrogen is due to disorder of the ethanol molecules.
;

_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)+(0.0988P)²+2.3451P] 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         10079
_refine_ls_number_parameters     848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_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
O1B O 0.48996(13) 0.66714(11) 0.21827(9) 0.0290(4) Uani 1 1 d . . .
O2B O 0.80565(13) 0.62542(10) 0.26965(10) 0.0317(4) Uani 1 1 d . . .
O3B O 0.97397(13) 0.66672(11) 0.20640(10) 0.0323(4) Uani 1 1 d . . .
N2B N 0.31561(16) 0.59512(13) 0.50121(12) 0.0295(4) Uani 1 1 d . . .
C21B C 0.72195(19) 0.81870(15) 0.24542(13) 0.0253(5) Uani 1 1 d . . .
C11B C 0.40134(19) 0.63480(15) 0.35624(14) 0.0270(5) Uani 1 1 d . . .
H11B H 0.3538 0.6011 0.3462 0.032 Uiso 1 1 calc R . .
C9B C 0.46176(19) 0.69420(15) 0.44698(14) 0.0278(5) Uani 1 1 d . . .
H9B H 0.4541 0.7006 0.4998 0.033 Uiso 1 1 calc R . .
C7B C 0.55437(18) 0.73112(14) 0.30249(13) 0.0245(4) Uani 1 1 d . . .
C6B C 0.63832(18) 0.76954(14) 0.23535(13) 0.0245(4) Uani 1 1 d . . .
C5B C 0.64201(19) 0.76059(15) 0.15868(14) 0.0270(5) Uani 1 1 d . . .
C27B C 0.87292(18) 0.68352(15) 0.23943(13) 0.0266(5) Uani 1 1 d . . .
C10B C 0.39054(19) 0.64008(15) 0.43628(14) 0.0267(5) Uani 1 1 d . . .
C12B C 0.48146(19) 0.67891(15) 0.29319(13) 0.0260(5) Uani 1 1 d . . .
C1B C 0.5691(2) 0.70659(15) 0.15162(14) 0.0284(5) Uani 1 1 d . . .
C26B C 0.83372(19) 0.78012(15) 0.24311(13) 0.0257(5) Uani 1 1 d . . .
C41 C 0.7188(2) 0.80016(16) 0.08475(14) 0.0323(5) Uani 1 1 d . . .
H41 H 0.7685 0.8384 0.0857 0.039 Uiso 1 1 calc R . .
N1B N 0.6529(2) 0.71229(16) -0.06300(13) 0.0458(6) Uani 1 1 d . . .
C8B C 0.54053(19) 0.73683(15) 0.38299(13) 0.0261(5) Uani 1 1 d . . .
H8B H 0.5875 0.7714 0.3926 0.031 Uiso 1 1 calc R . .
C25B C 0.90990(19) 0.83063(16) 0.24883(14) 0.0289(5) Uani 1 1 d . . .
H25B H 0.9861 0.8054 0.2466 0.035 Uiso 1 1 calc R . .
C4B C 0.7223(2) 0.78449(17) 0.01329(14) 0.0353(5) Uani 1 1 d . . .
H4B H 0.7744 0.8121 -0.0347 0.042 Uiso 1 1 calc R . .
C19B C 0.2936(2) 0.61020(18) 0.58142(14) 0.0342(5) Uani 1 1 d . . .
H19A H 0.2156 0.6001 0.6092 0.041 Uiso 1 1 calc R . .
H19B H 0.3016 0.6751 0.5722 0.041 Uiso 1 1 calc R . .
C22B C 0.6889(2) 0.90615(16) 0.25333(14) 0.0296(5) Uani 1 1 d . . .
H22B H 0.6132 0.9325 0.2544 0.036 Uiso 1 1 calc R . .
C24B C 0.8763(2) 0.91708(16) 0.25766(14) 0.0314(5) Uani 1 1 d . . .
H24B H 0.9291 0.9503 0.2623 0.038 Uiso 1 1 calc R . .
C23B C 0.7660(2) 0.95507(16) 0.25967(15) 0.0324(5) Uani 1 1 d . . .
H23B H 0.7430 1.0146 0.2654 0.039 Uiso 1 1 calc R . .
C17B C 0.2539(2) 0.52662(17) 0.49708(15) 0.0340(5) Uani 1 1 d . . .
H17A H 0.2437 0.4774 0.5514 0.041 Uiso 1 1 calc R . .
H17B H 0.2986 0.4981 0.4553 0.041 Uiso 1 1 calc R . .
C3B C 0.6497(2) 0.72746(17) 0.00813(14) 0.0367(6) Uani 1 1 d . . .
C2B C 0.5729(2) 0.68765(17) 0.08087(14) 0.0343(5) Uani 1 1 d . . .
H2B H 0.5243 0.6481 0.0805 0.041 Uiso 1 1 calc R . .
C15B C 0.7372(3) 0.7469(2) -0.13729(16) 0.0549(8) Uani 1 1 d . . .
H15A H 0.7459 0.8109 -0.1438 0.066 Uiso 1 1 calc R . .
H15B H 0.7112 0.7483 -0.1865 0.066 Uiso 1 1 calc R . .
C18B C 0.1410(2) 0.56727(19) 0.47493(18) 0.0409(6) Uani 1 1 d . . .
H18A H 0.0981 0.5993 0.5138 0.061 Uiso 1 1 calc R . .
H18B H 0.1009 0.5178 0.4780 0.061 Uiso 1 1 calc R . .
H18C H 0.1507 0.6111 0.4185 0.061 Uiso 1 1 calc R . .
C20B C 0.3710(3) 0.5473(2) 0.63779(17) 0.0471(7) Uani 1 1 d . . .
H20A H 0.3602 0.4830 0.6501 0.071 Uiso 1 1 calc R . .
H20B H 0.3545 0.5621 0.6895 0.071 Uiso 1 1 calc R . .
H20C H 0.4486 0.5562 0.6103 0.071 Uiso 1 1 calc R . .
C13B C 0.5772(4) 0.6566(2) -0.07043(18) 0.0636(10) Uani 1 1 d . . .
H13A H 0.5568 0.6845 -0.1257 0.076 Uiso 1 1 calc R . .
H13B H 0.5079 0.6580 -0.0283 0.076 Uiso 1 1 calc R . .
C14B C 0.6260(6) 0.5577(3) -0.0594(3) 0.111(2) Uani 1 1 d . . .
H14A H 0.6965 0.5556 -0.0992 0.166 Uiso 1 1 calc R . .
H14B H 0.5735 0.5253 -0.0690 0.166 Uiso 1 1 calc R . .
H14C H 0.6398 0.5278 -0.0030 0.166 Uiso 1 1 calc R . .
C16B C 0.8463(5) 0.6899(3) -0.1335(3) 0.107(2) Uani 1 1 d . . .
H16A H 0.8700 0.6847 -0.0829 0.160 Uiso 1 1 calc R . .
H16B H 0.9015 0.7186 -0.1819 0.160 Uiso 1 1 calc R . .
H16C H 0.8400 0.6283 -0.1334 0.160 Uiso 1 1 calc R . .
O2 O 0.05892(13) 0.49989(10) 0.28626(10) 0.0292(3) Uani 1 1 d . . .
H2 H 0.0154 0.5448 0.2635 0.035 Uiso 1 1 calc R . .
O3 O 0.27258(13) 0.50221(10) 0.29492(10) 0.0306(4) Uani 1 1 d . . .
H3 H 0.2046 0.5068 0.2941 0.037 Uiso 1 1 calc R . .
O4 O 0.47955(14) 0.48651(11) 0.20549(10) 0.0329(4) Uani 1 1 d . . .
H4 H 0.4369 0.5330 0.2129 0.039 Uiso 1 1 calc R . .
O6 O -0.17534(15) 0.32987(11) 0.22912(12) 0.0378(4) Uani 1 1 d . . .
H6 H -0.2031 0.3838 0.2061 0.045 Uiso 1 1 calc R . .
O7 O 0.41154(15) -0.01684(12) 0.09177(11) 0.0374(4) Uani 1 1 d . . .
H7 H 0.3430 -0.0134 0.0932 0.045 Uiso 1 1 calc R . .
O8 O 0.19448(15) -0.00898(12) 0.10399(10) 0.0345(4) Uani 1 1 d . . .
H8 H 0.1642 0.0020 0.0633 0.041 Uiso 1 1 calc R . .
O9 O 0.62056(16) 0.17389(14) 0.14060(13) 0.0462(5) Uani 1 1 d . . .
H9 H 0.6631 0.1641 0.0985 0.055 Uiso 1 1 calc R . .
O11 O 0.59407(14) 0.32465(12) 0.20189(11) 0.0362(4) Uani 1 1 d . . .
H11 H 0.6129 0.2752 0.1906 0.043 Uiso 1 1 calc R . .
O12 O -0.10976(15) 0.49448(11) 0.20506(10) 0.0342(4) Uani 1 1 d . . .
H12 H -0.1382 0.5333 0.2297 0.041 Uiso 1 1 calc R . .
O14 O -0.12941(15) 0.18843(11) 0.16618(11) 0.0360(4) Uani 1 1 d . . .
H14 H -0.1530 0.2258 0.1928 0.043 Uiso 1 1 calc R . .
O15 O 0.57573(17) 0.09129(15) 0.03994(12) 0.0495(5) Uani 1 1 d . . .
H15 H 0.5511 0.0652 0.0146 0.059 Uiso 1 1 calc R . .
O16 O 0.01013(17) 0.10383(13) 0.06165(10) 0.0427(4) Uani 1 1 d . . .
H16 H -0.0148 0.1591 0.0403 0.051 Uiso 1 1 calc R . .
C19 C 0.02688(18) 0.25557(15) 0.36317(13) 0.0246(5) Uani 1 1 d . . .
H19 H 0.0572 0.2002 0.3997 0.029 Uiso 1 1 calc R . .
C25 C 0.15580(19) 0.01471(14) 0.23541(13) 0.0253(5) Uani 1 1 d . . .
C15 C 0.01952(19) 0.41933(15) 0.29837(13) 0.0255(5) Uani 1 1 d . . .
C20 C 0.06527(18) 0.33743(15) 0.35259(13) 0.0244(4) Uani 1 1 d . . .
C16 C -0.06268(19) 0.41683(15) 0.25846(13) 0.0262(5) Uani 1 1 d . . .
C12 C 0.33237(19) 0.25068(15) 0.34193(13) 0.0262(5) Uani 1 1 d . . .
H1 H 0.2982 0.1960 0.3718 0.031 Uiso 1 1 calc R . .
C13 C 0.44127(19) 0.24263(16) 0.29791(14) 0.0275(5) Uani 1 1 d . . .
C18 C -0.05343(18) 0.25035(15) 0.32312(13) 0.0250(5) Uani 1 1 d . . .
C11 C 0.27080(19) 0.33485(15) 0.34443(13) 0.0252(5) Uani 1 1 d . . .
C23 C 0.0324(2) 0.09193(15) 0.13763(14) 0.0300(5) Uani 1 1 d . . .
C17 C -0.09700(19) 0.33289(16) 0.27027(14) 0.0277(5) Uani 1 1 d . . .
C10 C 0.32185(19) 0.41412(15) 0.29826(13) 0.0264(5) Uani 1 1 d . . .
C8 C 0.48944(19) 0.32338(16) 0.25106(14) 0.0275(5) Uani 1 1 d . . .
C14 C 0.15354(19) 0.34035(15) 0.39711(13) 0.0253(5) Uani 1 1 d . . .
H10 H 0.1383 0.4018 0.4058 0.030 Uiso 1 1 calc R . .
C5 C 0.39089(19) 0.04878(15) 0.27652(14) 0.0278(5) Uani 1 1 d . . .
H5 H 0.3489 0.0395 0.3312 0.033 Uiso 1 1 calc R . .
C24 C 0.1268(2) 0.03246(15) 0.15884(13) 0.0279(5) Uani 1 1 d . . .
C28 C 0.26320(19) -0.04783(15) 0.25631(14) 0.0276(5) Uani 1 1 d . . .
H28 H 0.2791 -0.0910 0.2233 0.033 Uiso 1 1 calc R . .
C6 C 0.36215(19) 0.00754(15) 0.22701(14) 0.0277(5) Uani 1 1 d . . .
C27 C -0.01354(19) 0.11490(14) 0.27144(13) 0.0250(5) Uani 1 1 d . . .
C26 C 0.08417(18) 0.05737(14) 0.28940(13) 0.0237(4) Uani 1 1 d . . .
H26 H 0.1028 0.0467 0.3414 0.028 Uiso 1 1 calc R . .
C9 C 0.42996(19) 0.40867(15) 0.25189(13) 0.0275(5) Uani 1 1 d . . .
O1C O 0.7456(5) 0.2163(4) -0.0109(4) 0.0114(14) Uiso 0.349(9) 1 d P A 1
H1C H 0.6988 0.1821 0.0230 0.014 Uiso 0.349(9) 1 calc PR A 1
C1 C 0.4265(2) 0.02176(16) 0.14709(15) 0.0315(5) Uani 1 1 d . . .
C7 C 0.5088(2) 0.14854(16) 0.30358(15) 0.0307(5) Uani 1 1 d . . .
H13 H 0.5882 0.1603 0.2799 0.037 Uiso 1 1 calc R . .
C22 C -0.03750(19) 0.13329(15) 0.19293(14) 0.0276(5) Uani 1 1 d . . .
C33 C -0.1055(2) 0.09500(16) 0.42368(14) 0.0290(5) Uani 1 1 d . . .
H33A H -0.0321 0.0781 0.4405 0.035 Uiso 1 1 calc R . .
H33B H -0.1553 0.1293 0.4594 0.035 Uiso 1 1 calc R . .
C4 C 0.47782(19) 0.10279(16) 0.24992(15) 0.0302(5) Uani 1 1 d . . .
C2 C 0.5128(2) 0.07616(18) 0.11861(16) 0.0359(6) Uani 1 1 d . . .
C3 C 0.5381(2) 0.11794(17) 0.16883(16) 0.0346(5) Uani 1 1 d . . .
C35 C 0.2509(2) -0.10829(16) 0.34751(14) 0.0300(5) Uani 1 1 d . . .
H35A H 0.3239 -0.1445 0.3571 0.036 Uiso 1 1 calc R . .
H35B H 0.2304 -0.0680 0.3827 0.036 Uiso 1 1 calc R . .
C31 C 0.1460(2) 0.26707(16) 0.48357(13) 0.0282(5) Uani 1 1 d . . .
H31A H 0.0681 0.2711 0.5144 0.034 Uiso 1 1 calc R . .
H31B H 0.1659 0.2051 0.4772 0.034 Uiso 1 1 calc R . .
C29 C 0.5056(2) 0.08776(17) 0.39425(16) 0.0346(5) Uani 1 1 d . . .
H29A H 0.4281 0.0746 0.4210 0.042 Uiso 1 1 calc R . .
H29B H 0.5527 0.0283 0.3962 0.042 Uiso 1 1 calc R . .
C21 C -0.09061(19) 0.15920(15) 0.33299(14) 0.0267(5) Uani 1 1 d . . .
H21 H -0.1659 0.1743 0.3178 0.032 Uiso 1 1 calc R . .
C36 C 0.1636(2) -0.17408(17) 0.37372(16) 0.0362(5) Uani 1 1 d . . .
H36A H 0.0898 -0.1386 0.3700 0.054 Uiso 1 1 calc R . .
H36B H 0.1640 -0.2141 0.4309 0.054 Uiso 1 1 calc R . .
H36C H 0.1809 -0.2119 0.3371 0.054 Uiso 1 1 calc R . .
C34 C -0.1539(2) 0.00704(16) 0.43851(16) 0.0350(5) Uani 1 1 d . . .
H34A H -0.2236 0.0228 0.4176 0.053 Uiso 1 1 calc R . .
H34B H -0.1689 -0.0267 0.4980 0.053 Uiso 1 1 calc R . .
H34C H -0.1003 -0.0316 0.4095 0.053 Uiso 1 1 calc R . .
C32 C 0.2221(2) 0.27835(18) 0.53329(15) 0.0377(6) Uani 1 1 d . . .
H32A H 0.2979 0.2826 0.5001 0.057 Uiso 1 1 calc R . .
H32B H 0.2229 0.2251 0.5838 0.057 Uiso 1 1 calc R . .
H32C H 0.1948 0.3347 0.5482 0.057 Uiso 1 1 calc R . .
C30 C 0.5475(2) 0.13540(19) 0.44169(17) 0.0418(6) Uani 1 1 d . . .
H30A H 0.6209 0.1545 0.4118 0.063 Uiso 1 1 calc R . .
H30B H 0.5537 0.0925 0.4971 0.063 Uiso 1 1 calc R . .
H30C H 0.4949 0.1897 0.4466 0.063 Uiso 1 1 calc R . .
C1C C 0.7005(7) 0.2700(6) -0.0875(6) 0.032(2) Uiso 0.349(9) 1 d P A 1
H1C1 H 0.6834 0.2238 -0.1079 0.038 Uiso 0.349(9) 1 calc PR A 1
H1C2 H 0.6279 0.3031 -0.0690 0.038 Uiso 0.349(9) 1 calc PR A 1
C4C C 0.7753(4) 0.2527(3) -0.1639(3) 0.0524(15) Uani 0.651(9) 1 d P A 2
H4C1 H 0.7252 0.2364 -0.1902 0.079 Uiso 0.651(9) 1 calc PR A 2
H4C2 H 0.8502 0.2204 -0.1754 0.079 Uiso 0.651(9) 1 calc PR A 2
H4C3 H 0.7783 0.3194 -0.1861 0.079 Uiso 0.651(9) 1 calc PR A 2
O1F O 0.83503(18) 0.01421(15) 0.03692(12) 0.0519(5) Uani 1 1 d . . .
O1E O 0.7213(2) 0.47595(17) 0.12788(14) 0.0627(6) Uani 1 1 d . . .
C2C C 0.7414(8) 0.3184(6) -0.1399(6) 0.050(3) Uiso 0.349(9) 1 d P A 1
H2C1 H 0.6930 0.3452 -0.1808 0.075 Uiso 0.349(9) 1 calc PR A 1
H2C2 H 0.8111 0.2878 -0.1641 0.075 Uiso 0.349(9) 1 calc PR A 1
H2C3 H 0.7580 0.3674 -0.1235 0.075 Uiso 0.349(9) 1 calc PR A 1
C3C C 0.7400(11) 0.2300(9) -0.0882(5) 0.106(3) Uani 0.651(9) 1 d P A 2
H3C1 H 0.7245 0.1667 -0.0778 0.127 Uiso 0.651(9) 1 calc PR A 2
H3C2 H 0.6655 0.2668 -0.0870 0.127 Uiso 0.651(9) 1 calc PR A 2
O2C O 0.7572(9) 0.2208(7) -0.0073(7) 0.128(4) Uani 0.651(9) 1 d P A 2
H2C H 0.7044 0.1963 0.0291 0.153 Uiso 0.651(9) 1 calc PR A 2
O1D O 0.9516(3) 0.2773(2) -0.03825(16) 0.0411(10) Uani 0.767(11) 1 d P B 1
H1D H 0.8899 0.2589 -0.0117 0.049 Uiso 0.767(11) 1 calc PR B 1
C1D C 0.9649(10) 0.3532(6) -0.0201(4) 0.117(4) Uani 0.767(11) 1 d P B 1
H1D1 H 0.9647 0.3331 0.0400 0.141 Uiso 0.767(11) 1 calc PR B 1
H1D2 H 1.0403 0.3703 -0.0493 0.141 Uiso 0.767(11) 1 calc PR B 1
C2D C 0.8965(13) 0.4264(5) -0.0365(5) 0.189(7) Uani 0.767(11) 1 d P B 1
H2D1 H 0.9179 0.4727 -0.0193 0.283 Uiso 0.767(11) 1 calc PR B 1
H2D2 H 0.8211 0.4125 -0.0067 0.283 Uiso 0.767(11) 1 calc PR B 1
H2D3 H 0.8979 0.4503 -0.0962 0.283 Uiso 0.767(11) 1 calc PR B 1
C4D C 0.8642(19) 0.4029(15) 0.0349(14) 0.089(7) Uiso 0.233(11) 1 d P B 2
H4D1 H 0.8413 0.4695 0.0212 0.133 Uiso 0.233(11) 1 calc PR B 2
H4D2 H 0.9310 0.3865 0.0593 0.133 Uiso 0.233(11) 1 calc PR B 2
H4D3 H 0.8037 0.3698 0.0745 0.133 Uiso 0.233(11) 1 calc PR B 2
C3D C 0.885(4) 0.381(3) -0.028(2) 0.123(13) Uiso 0.233(11) 1 d P B 2
H3D1 H 0.9167 0.4360 -0.0709 0.148 Uiso 0.233(11) 1 calc PR B 2
H3D2 H 0.8096 0.3849 -0.0390 0.148 Uiso 0.233(11) 1 calc PR B 2
O2D O 0.967(3) 0.281(2) -0.066(3) 0.181(14) Uiso 0.233(11) 1 d P B 2
H2D H 0.9226 0.2475 -0.0662 0.217 Uiso 0.233(11) 1 calc PR B 2


_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
O1B C12B 1.371(3) . ?
O1B C1B 1.372(3) . ?
O2B C27B 1.245(3) . ?
O3B C27B 1.267(3) . ?
N2B C10B 1.354(3) . ?
N2B C19B 1.464(3) . ?
N2B C17B 1.468(3) . ?
C21B C22B 1.393(3) . ?
C21B C26B 1.401(3) . ?
C21B C6B 1.488(3) . ?
C11B C12B 1.373(3) . ?
C11B C10B 1.412(3) . ?
C11B H11B 0.9500 . ?
C9B C8B 1.362(3) . ?
C9B C10B 1.426(3) . ?
C9B H9B 0.9500 . ?
C7B C12B 1.408(3) . ?
C7B C6B 1.408(3) . ?
C7B C8B 1.417(3) . ?
C6B C5B 1.394(3) . ?
C5B C1B 1.410(3) . ?
C5B C41 1.427(3) . ?
C27B C26B 1.511(3) . ?
C1B C2B 1.367(3) . ?
C26B C25B 1.392(3) . ?
C41 C4B 1.353(3) . ?
C41 H41 0.9500 . ?
N1B C3B 1.345(3) . ?
N1B C13B 1.461(4) . ?
N1B C15B 1.466(4) . ?
C8B H8B 0.9500 . ?
C25B C24B 1.384(3) . ?
C25B H25B 0.9500 . ?
C4B C3B 1.428(4) . ?
C4B H4B 0.9500 . ?
C19B C20B 1.514(4) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C22B C23B 1.388(3) . ?
C22B H22B 0.9500 . ?
C24B C23B 1.383(4) . ?
C24B H24B 0.9500 . ?
C23B H23B 0.9500 . ?
C17B C18B 1.510(4) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C3B C2B 1.416(4) . ?
C2B H2B 0.9500 . ?
C15B C16B 1.473(7) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C13B C14B 1.507(6) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
O2 C15 1.369(3) . ?
O2 H2 0.8400 . ?
O3 C10 1.379(3) . ?
O3 H3 0.8400 . ?
O4 C9 1.368(3) . ?
O4 H4 0.8400 . ?
O6 C17 1.370(3) . ?
O6 H6 0.8400 . ?
O7 C1 1.378(3) . ?
O7 H7 0.8400 . ?
O8 C24 1.373(3) . ?
O8 H8 0.8400 . ?
O9 C3 1.365(3) . ?
O9 H9 0.8400 . ?
O11 C8 1.374(3) . ?
O11 H11 0.8400 . ?
O12 C16 1.373(3) . ?
O12 H12 0.8400 . ?
O14 C22 1.366(3) . ?
O14 H14 0.8400 . ?
O15 C2 1.375(3) . ?
O15 H15 0.8400 . ?
O16 C23 1.375(3) . ?
O16 H16 0.8400 . ?
C19 C20 1.389(3) . ?
C19 C18 1.390(3) . ?
C19 H19 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C24 1.401(3) . ?
C25 C28 1.534(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.411(3) . ?
C20 C14 1.517(3) . ?
C16 C17 1.390(3) . ?
C12 C13 1.392(3) . ?
C12 C11 1.394(3) . ?
C12 H1 0.9500 . ?
C13 C8 1.397(3) . ?
C13 C7 1.525(3) . ?
C18 C17 1.395(3) . ?
C18 C21 1.524(3) . ?
C11 C10 1.394(3) . ?
C11 C14 1.528(3) . ?
C23 C24 1.387(3) . ?
C23 C22 1.387(3) . ?
C10 C9 1.395(3) . ?
C8 C9 1.394(3) . ?
C14 C31 1.541(3) . ?
C14 H10 1.0000 . ?
C5 C4 1.392(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C28 C6 1.526(3) . ?
C28 C35 1.534(3) . ?
C28 H28 1.0000 . ?
C6 C1 1.400(3) . ?
C27 C26 1.395(3) . ?
C27 C22 1.405(3) . ?
C27 C21 1.525(3) . ?
C26 H26 0.9500 . ?
O1C C1C 1.491(10) . ?
O1C H1C 0.8400 . ?
C1 C2 1.387(3) . ?
C7 C4 1.524(3) . ?
C7 C29 1.537(3) . ?
C7 H13 1.0000 . ?
C33 C34 1.523(3) . ?
C33 C21 1.543(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C4 C3 1.398(3) . ?
C2 C3 1.392(4) . ?
C35 C36 1.521(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C31 C32 1.512(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 C30 1.529(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C21 H21 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C1C C2C 1.052(12) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C4C C3C 1.237(10) . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C O2C 1.446(13) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
O2C H2C 0.8400 . ?
O1D C1D 1.382(6) . ?
O1D H1D 0.8400 . ?
C1D C2D 1.272(17) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C4D C3D 1.22(4) . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C3D O2D 1.93(5) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
O2D H2D 0.8400 . ?

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
C12B O1B C1B 120.29(18) . . ?
C10B N2B C19B 121.6(2) . . ?
C10B N2B C17B 122.79(19) . . ?
C19B N2B C17B 115.62(18) . . ?
C22B C21B C26B 119.9(2) . . ?
C22B C21B C6B 119.1(2) . . ?
C26B C21B C6B 120.94(19) . . ?
C12B C11B C10B 119.2(2) . . ?
C12B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
C8B C9B C10B 121.3(2) . . ?
C8B C9B H9B 119.3 . . ?
C10B C9B H9B 119.3 . . ?
C12B C7B C6B 120.1(2) . . ?
C12B C7B C8B 115.7(2) . . ?
C6B C7B C8B 124.1(2) . . ?
C5B C6B C7B 118.7(2) . . ?
C5B C6B C21B 120.2(2) . . ?
C7B C6B C21B 121.08(19) . . ?
C6B C5B C1B 119.7(2) . . ?
C6B C5B C41 124.5(2) . . ?
C1B C5B C41 115.8(2) . . ?
O2B C27B O3B 124.1(2) . . ?
O2B C27B C26B 118.75(19) . . ?
O3B C27B C26B 117.11(19) . . ?
N2B C10B C11B 121.5(2) . . ?
N2B C10B C9B 120.7(2) . . ?
C11B C10B C9B 117.8(2) . . ?
O1B C12B C11B 115.6(2) . . ?
O1B C12B C7B 120.24(19) . . ?
C11B C12B C7B 124.1(2) . . ?
C2B C1B O1B 115.4(2) . . ?
C2B C1B C5B 123.9(2) . . ?
O1B C1B C5B 120.7(2) . . ?
C25B C26B C21B 118.8(2) . . ?
C25B C26B C27B 118.9(2) . . ?
C21B C26B C27B 122.13(19) . . ?
C4B C41 C5B 121.6(2) . . ?
C4B C41 H41 119.2 . . ?
C5B C41 H41 119.2 . . ?
C3B N1B C13B 122.7(2) . . ?
C3B N1B C15B 121.7(2) . . ?
C13B N1B C15B 115.6(2) . . ?
C9B C8B C7B 121.9(2) . . ?
C9B C8B H8B 119.1 . . ?
C7B C8B H8B 119.1 . . ?
C24B C25B C26B 121.0(2) . . ?
C24B C25B H25B 119.5 . . ?
C26B C25B H25B 119.5 . . ?
C41 C4B C3B 121.7(2) . . ?
C41 C4B H4B 119.1 . . ?
C3B C4B H4B 119.1 . . ?
N2B C19B C20B 113.0(2) . . ?
N2B C19B H19A 109.0 . . ?
C20B C19B H19A 109.0 . . ?
N2B C19B H19B 109.0 . . ?
C20B C19B H19B 109.0 . . ?
H19A C19B H19B 107.8 . . ?
C23B C22B C21B 120.4(2) . . ?
C23B C22B H22B 119.8 . . ?
C21B C22B H22B 119.8 . . ?
C23B C24B C25B 120.0(2) . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C23B C22B 119.9(2) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B H23B 120.1 . . ?
N2B C17B C18B 113.0(2) . . ?
N2B C17B H17A 109.0 . . ?
C18B C17B H17A 109.0 . . ?
N2B C17B H17B 109.0 . . ?
C18B C17B H17B 109.0 . . ?
H17A C17B H17B 107.8 . . ?
N1B C3B C2B 120.8(2) . . ?
N1B C3B C4B 121.7(2) . . ?
C2B C3B C4B 117.5(2) . . ?
C1B C2B C3B 119.5(2) . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
N1B C15B C16B 112.3(3) . . ?
N1B C15B H15A 109.1 . . ?
C16B C15B H15A 109.1 . . ?
N1B C15B H15B 109.1 . . ?
C16B C15B H15B 109.1 . . ?
H15A C15B H15B 107.9 . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
N1B C13B C14B 113.5(3) . . ?
N1B C13B H13A 108.9 . . ?
C14B C13B H13A 108.9 . . ?
N1B C13B H13B 108.9 . . ?
C14B C13B H13B 108.9 . . ?
H13A C13B H13B 107.7 . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C15 O2 H2 109.5 . . ?
C10 O3 H3 109.5 . . ?
C9 O4 H4 109.5 . . ?
C17 O6 H6 109.5 . . ?
C1 O7 H7 109.5 . . ?
C24 O8 H8 109.5 . . ?
C3 O9 H9 109.5 . . ?
C8 O11 H11 109.5 . . ?
C16 O12 H12 109.5 . . ?
C22 O14 H14 109.5 . . ?
C2 O15 H15 109.5 . . ?
C23 O16 H16 109.5 . . ?
C20 C19 C18 123.5(2) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C26 C25 C24 116.9(2) . . ?
C26 C25 C28 122.72(19) . . ?
C24 C25 C28 120.39(19) . . ?
O2 C15 C16 121.80(19) . . ?
O2 C15 C20 118.0(2) . . ?
C16 C15 C20 120.2(2) . . ?
C19 C20 C15 117.8(2) . . ?
C19 C20 C14 122.02(19) . . ?
C15 C20 C14 120.17(19) . . ?
O12 C16 C17 117.8(2) . . ?
O12 C16 C15 122.4(2) . . ?
C17 C16 C15 119.7(2) . . ?
C13 C12 C11 123.4(2) . . ?
C13 C12 H1 118.3 . . ?
C11 C12 H1 118.3 . . ?
C12 C13 C8 118.1(2) . . ?
C12 C13 C7 121.3(2) . . ?
C8 C13 C7 120.5(2) . . ?
C19 C18 C17 117.0(2) . . ?
C19 C18 C21 122.50(19) . . ?
C17 C18 C21 120.5(2) . . ?
C10 C11 C12 117.1(2) . . ?
C10 C11 C14 121.14(19) . . ?
C12 C11 C14 121.74(19) . . ?
O16 C23 C24 116.7(2) . . ?
O16 C23 C22 122.6(2) . . ?
C24 C23 C22 120.7(2) . . ?
O6 C17 C16 119.8(2) . . ?
O6 C17 C18 118.3(2) . . ?
C16 C17 C18 121.8(2) . . ?
O3 C10 C11 124.1(2) . . ?
O3 C10 C9 114.90(19) . . ?
C11 C10 C9 121.0(2) . . ?
O11 C8 C9 116.5(2) . . ?
O11 C8 C13 123.6(2) . . ?
C9 C8 C13 119.9(2) . . ?
C20 C14 C11 111.88(17) . . ?
C20 C14 C31 112.44(18) . . ?
C11 C14 C31 111.83(18) . . ?
C20 C14 H10 106.7 . . ?
C11 C14 H10 106.7 . . ?
C31 C14 H10 106.7 . . ?
C4 C5 C6 123.4(2) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
O8 C24 C23 120.1(2) . . ?
O8 C24 C25 118.8(2) . . ?
C23 C24 C25 121.1(2) . . ?
C6 C28 C25 111.01(18) . . ?
C6 C28 C35 113.00(19) . . ?
C25 C28 C35 113.27(18) . . ?
C6 C28 H28 106.3 . . ?
C25 C28 H28 106.3 . . ?
C35 C28 H28 106.3 . . ?
C5 C6 C1 116.8(2) . . ?
C5 C6 C28 122.4(2) . . ?
C1 C6 C28 120.8(2) . . ?
C26 C27 C22 117.6(2) . . ?
C26 C27 C21 121.92(19) . . ?
C22 C27 C21 120.5(2) . . ?
C25 C26 C27 123.6(2) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
O4 C9 C8 118.5(2) . . ?
O4 C9 C10 121.1(2) . . ?
C8 C9 C10 120.5(2) . . ?
C1C O1C H1C 109.5 . . ?
O7 C1 C2 115.1(2) . . ?
O7 C1 C6 123.9(2) . . ?
C2 C1 C6 121.0(2) . . ?
C4 C7 C13 112.37(19) . . ?
C4 C7 C29 114.35(19) . . ?
C13 C7 C29 111.09(19) . . ?
C4 C7 H13 106.1 . . ?
C13 C7 H13 106.1 . . ?
C29 C7 H13 106.1 . . ?
O14 C22 C23 115.5(2) . . ?
O14 C22 C27 124.4(2) . . ?
C23 C22 C27 120.1(2) . . ?
C34 C33 C21 114.03(19) . . ?
C34 C33 H33A 108.7 . . ?
C21 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C21 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 C7 123.5(2) . . ?
C3 C4 C7 118.2(2) . . ?
O15 C2 C1 121.4(2) . . ?
O15 C2 C3 117.7(2) . . ?
C1 C2 C3 120.9(2) . . ?
O9 C3 C2 121.4(2) . . ?
O9 C3 C4 119.0(2) . . ?
C2 C3 C4 119.6(2) . . ?
C36 C35 C28 113.29(19) . . ?
C36 C35 H35A 108.9 . . ?
C28 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C28 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C32 C31 C14 112.79(19) . . ?
C32 C31 H31A 109.0 . . ?
C14 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C14 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C30 C29 C7 111.0(2) . . ?
C30 C29 H29A 109.4 . . ?
C7 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C7 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C18 C21 C27 110.55(17) . . ?
C18 C21 C33 111.93(18) . . ?
C27 C21 C33 113.94(18) . . ?
C18 C21 H21 106.6 . . ?
C27 C21 H21 106.6 . . ?
C33 C21 H21 106.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2C C1C O1C 125.7(9) . . ?
C2C C1C H1C1 105.9 . . ?
O1C C1C H1C1 105.9 . . ?
C2C C1C H1C2 105.9 . . ?
O1C C1C H1C2 105.9 . . ?
H1C1 C1C H1C2 106.2 . . ?
C3C C4C H4C1 109.5 . . ?
C3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C4C C3C O2C 148.3(9) . . ?
C4C C3C H3C1 99.7 . . ?
O2C C3C H3C1 99.7 . . ?
C4C C3C H3C2 99.7 . . ?
O2C C3C H3C2 99.7 . . ?
H3C1 C3C H3C2 104.1 . . ?
C3C O2C H2C 109.5 . . ?
C1D O1D H1D 109.5 . . ?
C2D C1D O1D 120.3(12) . . ?
C2D C1D H1D1 107.3 . . ?
O1D C1D H1D1 107.3 . . ?
C2D C1D H1D2 107.3 . . ?
O1D C1D H1D2 107.3 . . ?
H1D1 C1D H1D2 106.9 . . ?
C1D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
C1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C3D C4D H4D1 109.5 . . ?
C3D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
C3D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
C4D C3D O2D 138(3) . . ?
C4D C3D H3D1 102.6 . . ?
O2D C3D H3D1 102.6 . . ?
C4D C3D H3D2 102.6 . . ?
O2D C3D H3D2 102.6 . . ?
H3D1 C3D H3D2 105.0 . . ?
C3D O2D H2D 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
C12B C7B C6B C5B 4.7(3) . . . . ?
C8B C7B C6B C5B -178.9(2) . . . . ?
C12B C7B C6B C21B -175.15(19) . . . . ?
C8B C7B C6B C21B 1.2(3) . . . . ?
C22B C21B C6B C5B 106.6(2) . . . . ?
C26B C21B C6B C5B -70.4(3) . . . . ?
C22B C21B C6B C7B -73.5(3) . . . . ?
C26B C21B C6B C7B 109.5(2) . . . . ?
C7B C6B C5B C1B -5.8(3) . . . . ?
C21B C6B C5B C1B 174.1(2) . . . . ?
C7B C6B C5B C41 176.6(2) . . . . ?
C21B C6B C5B C41 -3.5(3) . . . . ?
C19B N2B C10B C11B -171.6(2) . . . . ?
C17B N2B C10B C11B 10.2(3) . . . . ?
C19B N2B C10B C9B 8.7(3) . . . . ?
C17B N2B C10B C9B -169.5(2) . . . . ?
C12B C11B C10B N2B -177.6(2) . . . . ?
C12B C11B C10B C9B 2.1(3) . . . . ?
C8B C9B C10B N2B 177.4(2) . . . . ?
C8B C9B C10B C11B -2.3(3) . . . . ?
C1B O1B C12B C11B -178.5(2) . . . . ?
C1B O1B C12B C7B -0.4(3) . . . . ?
C10B C11B C12B O1B 177.22(19) . . . . ?
C10B C11B C12B C7B -0.8(3) . . . . ?
C6B C7B C12B O1B -1.6(3) . . . . ?
C8B C7B C12B O1B -178.29(19) . . . . ?
C6B C7B C12B C11B 176.3(2) . . . . ?
C8B C7B C12B C11B -0.3(3) . . . . ?
C12B O1B C1B C2B 177.7(2) . . . . ?
C12B O1B C1B C5B -0.7(3) . . . . ?
C6B C5B C1B C2B -174.4(2) . . . . ?
C41 C5B C1B C2B 3.4(3) . . . . ?
C6B C5B C1B O1B 3.9(3) . . . . ?
C41 C5B C1B O1B -178.3(2) . . . . ?
C22B C21B C26B C25B 0.0(3) . . . . ?
C6B C21B C26B C25B 176.9(2) . . . . ?
C22B C21B C26B C27B 176.5(2) . . . . ?
C6B C21B C26B C27B -6.5(3) . . . . ?
O2B C27B C26B C25B 148.9(2) . . . . ?
O3B C27B C26B C25B -30.0(3) . . . . ?
O2B C27B C26B C21B -27.6(3) . . . . ?
O3B C27B C26B C21B 153.4(2) . . . . ?
C6B C5B C41 C4B 176.1(2) . . . . ?
C1B C5B C41 C4B -1.5(4) . . . . ?
C10B C9B C8B C7B 1.2(3) . . . . ?
C12B C7B C8B C9B 0.1(3) . . . . ?
C6B C7B C8B C9B -176.4(2) . . . . ?
C21B C26B C25B C24B 0.8(3) . . . . ?
C27B C26B C25B C24B -175.9(2) . . . . ?
C5B C41 C4B C3B -0.1(4) . . . . ?
C10B N2B C19B C20B -88.2(3) . . . . ?
C17B N2B C19B C20B 90.1(3) . . . . ?
C26B C21B C22B C23B -0.6(3) . . . . ?
C6B C21B C22B C23B -177.6(2) . . . . ?
C26B C25B C24B C23B -1.0(3) . . . . ?
C25B C24B C23B C22B 0.4(4) . . . . ?
C21B C22B C23B C24B 0.4(3) . . . . ?
C10B N2B C17B C18B -94.1(3) . . . . ?
C19B N2B C17B C18B 87.7(3) . . . . ?
C13B N1B C3B C2B 1.4(4) . . . . ?
C15B N1B C3B C2B -175.3(3) . . . . ?
C13B N1B C3B C4B -178.0(3) . . . . ?
C15B N1B C3B C4B 5.3(4) . . . . ?
C41 C4B C3B N1B 179.7(3) . . . . ?
C41 C4B C3B C2B 0.2(4) . . . . ?
O1B C1B C2B C3B 178.2(2) . . . . ?
C5B C1B C2B C3B -3.4(4) . . . . ?
N1B C3B C2B C1B -178.0(2) . . . . ?
C4B C3B C2B C1B 1.5(4) . . . . ?
C3B N1B C15B C16B 78.3(4) . . . . ?
C13B N1B C15B C16B -98.6(4) . . . . ?
C3B N1B C13B C14B -95.6(4) . . . . ?
C15B N1B C13B C14B 81.3(4) . . . . ?
C18 C19 C20 C15 0.2(3) . . . . ?
C18 C19 C20 C14 -179.70(19) . . . . ?
O2 C15 C20 C19 -178.53(18) . . . . ?
C16 C15 C20 C19 1.0(3) . . . . ?
O2 C15 C20 C14 1.4(3) . . . . ?
C16 C15 C20 C14 -179.05(19) . . . . ?
O2 C15 C16 O12 -0.4(3) . . . . ?
C20 C15 C16 O12 -179.91(19) . . . . ?
O2 C15 C16 C17 177.55(19) . . . . ?
C20 C15 C16 C17 -2.0(3) . . . . ?
C11 C12 C13 C8 -2.8(3) . . . . ?
C11 C12 C13 C7 174.3(2) . . . . ?
C20 C19 C18 C17 -0.5(3) . . . . ?
C20 C19 C18 C21 177.37(19) . . . . ?
C13 C12 C11 C10 1.7(3) . . . . ?
C13 C12 C11 C14 -176.8(2) . . . . ?
O12 C16 C17 O6 0.0(3) . . . . ?
C15 C16 C17 O6 -178.0(2) . . . . ?
O12 C16 C17 C18 179.8(2) . . . . ?
C15 C16 C17 C18 1.7(3) . . . . ?
C19 C18 C17 O6 179.23(19) . . . . ?
C21 C18 C17 O6 1.3(3) . . . . ?
C19 C18 C17 C16 -0.5(3) . . . . ?
C21 C18 C17 C16 -178.4(2) . . . . ?
C12 C11 C10 O3 -179.35(19) . . . . ?
C14 C11 C10 O3 -0.9(3) . . . . ?
C12 C11 C10 C9 -0.1(3) . . . . ?
C14 C11 C10 C9 178.38(19) . . . . ?
C12 C13 C8 O11 -176.7(2) . . . . ?
C7 C13 C8 O11 6.2(3) . . . . ?
C12 C13 C8 C9 2.4(3) . . . . ?
C7 C13 C8 C9 -174.7(2) . . . . ?
C19 C20 C14 C11 93.9(2) . . . . ?
C15 C20 C14 C11 -86.0(2) . . . . ?
C19 C20 C14 C31 -32.9(3) . . . . ?
C15 C20 C14 C31 147.1(2) . . . . ?
C10 C11 C14 C20 97.6(2) . . . . ?
C12 C11 C14 C20 -84.0(2) . . . . ?
C10 C11 C14 C31 -135.3(2) . . . . ?
C12 C11 C14 C31 43.1(3) . . . . ?
O16 C23 C24 O8 2.0(3) . . . . ?
C22 C23 C24 O8 179.1(2) . . . . ?
O16 C23 C24 C25 -179.1(2) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C26 C25 C24 O8 -179.33(19) . . . . ?
C28 C25 C24 O8 1.7(3) . . . . ?
C26 C25 C24 C23 1.7(3) . . . . ?
C28 C25 C24 C23 -177.3(2) . . . . ?
C26 C25 C28 C6 -90.6(2) . . . . ?
C24 C25 C28 C6 88.3(2) . . . . ?
C26 C25 C28 C35 37.8(3) . . . . ?
C24 C25 C28 C35 -143.3(2) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C28 -177.2(2) . . . . ?
C25 C28 C6 C5 88.9(3) . . . . ?
C35 C28 C6 C5 -39.7(3) . . . . ?
C25 C28 C6 C1 -89.0(2) . . . . ?
C35 C28 C6 C1 142.5(2) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C28 C25 C26 C27 179.62(19) . . . . ?
C22 C27 C26 C25 -2.8(3) . . . . ?
C21 C27 C26 C25 179.10(19) . . . . ?
O11 C8 C9 O4 -1.0(3) . . . . ?
C13 C8 C9 O4 179.8(2) . . . . ?
O11 C8 C9 C10 178.22(19) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
O3 C10 C9 O4 -1.7(3) . . . . ?
C11 C10 C9 O4 178.96(19) . . . . ?
O3 C10 C9 C8 179.09(18) . . . . ?
C11 C10 C9 C8 -0.2(3) . . . . ?
C5 C6 C1 O7 177.6(2) . . . . ?
C28 C6 C1 O7 -4.5(4) . . . . ?
C5 C6 C1 C2 -1.4(3) . . . . ?
C28 C6 C1 C2 176.5(2) . . . . ?
C12 C13 C7 C4 79.3(3) . . . . ?
C8 C13 C7 C4 -103.7(2) . . . . ?
C12 C13 C7 C29 -50.2(3) . . . . ?
C8 C13 C7 C29 126.8(2) . . . . ?
O16 C23 C22 O14 -1.2(3) . . . . ?
C24 C23 C22 O14 -178.2(2) . . . . ?
O16 C23 C22 C27 176.7(2) . . . . ?
C24 C23 C22 C27 -0.3(3) . . . . ?
C26 C27 C22 O14 -179.7(2) . . . . ?
C21 C27 C22 O14 -1.6(3) . . . . ?
C26 C27 C22 C23 2.5(3) . . . . ?
C21 C27 C22 C23 -179.3(2) . . . . ?
C6 C5 C4 C3 1.3(3) . . . . ?
C6 C5 C4 C7 179.5(2) . . . . ?
C13 C7 C4 C5 -86.6(3) . . . . ?
C29 C7 C4 C5 41.3(3) . . . . ?
C13 C7 C4 C3 91.6(3) . . . . ?
C29 C7 C4 C3 -140.5(2) . . . . ?
O7 C1 C2 O15 1.6(4) . . . . ?
C6 C1 C2 O15 -179.3(2) . . . . ?
O7 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
O15 C2 C3 O9 1.6(4) . . . . ?
C1 C2 C3 O9 -178.0(2) . . . . ?
O15 C2 C3 C4 -178.6(2) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C5 C4 C3 O9 177.3(2) . . . . ?
C7 C4 C3 O9 -1.0(3) . . . . ?
C5 C4 C3 C2 -2.5(4) . . . . ?
C7 C4 C3 C2 179.2(2) . . . . ?
C6 C28 C35 C36 -171.47(19) . . . . ?
C25 C28 C35 C36 61.2(2) . . . . ?
C20 C14 C31 C32 -171.58(19) . . . . ?
C11 C14 C31 C32 61.6(2) . . . . ?
C4 C7 C29 C30 175.0(2) . . . . ?
C13 C7 C29 C30 -56.5(3) . . . . ?
C19 C18 C21 C27 -86.1(2) . . . . ?
C17 C18 C21 C27 91.6(2) . . . . ?
C19 C18 C21 C33 42.0(3) . . . . ?
C17 C18 C21 C33 -140.2(2) . . . . ?
C26 C27 C21 C18 87.1(2) . . . . ?
C22 C27 C21 C18 -90.9(2) . . . . ?
C26 C27 C21 C33 -39.9(3) . . . . ?
C22 C27 C21 C33 142.0(2) . . . . ?
C34 C33 C21 C18 174.12(19) . . . . ?
C34 C33 C21 C27 -59.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        65.21
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_2cp47g
_database_code_depnum_ccdc_archive 'CCDC 1012603'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'C-propylpyrogallol[4]arene with rhodamine B'
_chemical_formula_moiety         
'C40 H48 O12, C28 H30 O3 N2, 2(H2 O1), C2 H6 O1, C1 H2.25 O0.5'
_chemical_formula_sum            'C71 H90.25 N2 O18.50'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1267.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_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                   33.748(4)
_cell_length_b                   12.5218(13)
_cell_length_c                   31.831(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8160(10)
_cell_angle_gamma                90.00
_cell_volume                     13116(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.8
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5426
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            74263
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.14
_reflns_number_total             14495
_reflns_number_gt                10738
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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. There are two lone oxygen
 atoms that are water molecules in which the hydrogens are not modelled, but
 the hydrogens are included in the formula. There is minor residual electron
 density near an aliphatic tail that is minor disorder that is not included.
 There is high solvent hydrogen due to disorder of the ethanol.
;

_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)+(0.0895P)²+16.6886P] 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         14495
_refine_ls_number_parameters     874
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_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
O13 O 0.64445(4) 0.90521(11) 0.18275(5) 0.0258(3) Uani 1 1 d . . .
O5 O 0.48767(4) 0.67935(12) 0.03898(5) 0.0299(3) Uani 1 1 d . . .
H5 H 0.4988 0.7059 0.0203 0.036 Uiso 1 1 calc R . .
O4 O 0.43826(5) 0.57332(12) 0.07554(5) 0.0331(4) Uani 1 1 d . . .
H4 H 0.4218 0.5499 0.0896 0.040 Uiso 1 1 calc R . .
O15 O 0.61184(5) 0.57954(12) 0.20232(5) 0.0352(4) Uani 1 1 d . . .
O11 O 0.43929(5) 1.14259(12) 0.22189(5) 0.0362(4) Uani 1 1 d . . .
H11 H 0.4355 1.2009 0.2334 0.043 Uiso 1 1 calc R . .
O2 O 0.40449(6) 0.55693(14) 0.22084(5) 0.0437(4) Uani 1 1 d . . .
H2 H 0.3979 0.5656 0.2446 0.052 Uiso 1 1 calc R . .
O12 O 0.39810(5) 0.97135(13) 0.23874(5) 0.0348(4) Uani 1 1 d . . .
H12 H 0.3859 0.9130 0.2392 0.042 Uiso 1 1 calc R . .
O1 O 0.37064(5) 0.75517(12) 0.24365(5) 0.0327(3) Uani 1 1 d . . .
H1 H 0.3727 0.7014 0.2599 0.039 Uiso 1 1 d . . .
O6 O 0.46612(4) 0.86415(12) -0.00486(5) 0.0314(3) Uani 1 1 d . . .
H6 H 0.4572 0.9238 -0.0147 0.038 Uiso 1 1 calc R . .
O3 O 0.39495(5) 0.50348(13) 0.13785(5) 0.0394(4) Uani 1 1 d . . .
H3 H 0.3803 0.4520 0.1428 0.047 Uiso 1 1 d . . .
O9 O 0.41265(5) 1.33656(12) 0.06552(6) 0.0383(4) Uani 1 1 d . . .
H9 H 0.4145 1.3302 0.0922 0.046 Uiso 1 1 calc R . .
O10 O 0.41299(5) 1.25852(13) 0.14649(6) 0.0380(4) Uani 1 1 d . . .
H10 H 0.4286 1.2798 0.1693 0.046 Uiso 1 1 calc R . .
C54 C 0.57704(6) 0.95852(16) 0.15872(7) 0.0262(4) Uani 1 1 d . . .
H54 H 0.5838 1.0242 0.1735 0.031 Uiso 1 1 calc R . .
O7 O 0.44919(5) 1.07525(12) -0.02648(5) 0.0358(4) Uani 1 1 d . . .
H7 H 0.4712 1.1090 -0.0191 0.043 Uiso 1 1 calc R . .
C52 C 0.59800(6) 0.78141(16) 0.13883(6) 0.0234(4) Uani 1 1 d . . .
O8 O 0.46091(5) 1.26770(13) 0.01307(6) 0.0406(4) Uani 1 1 d . . .
H8 H 0.4655 1.3163 0.0317 0.049 Uiso 1 1 calc R . .
C28 C 0.32450(6) 0.89134(16) 0.17950(6) 0.0252(4) Uani 1 1 d . . .
H28 H 0.3253 0.8900 0.2111 0.030 Uiso 1 1 calc R . .
O14 O 0.60569(6) 0.40377(13) 0.19267(6) 0.0454(4) Uani 1 1 d . . .
C11 C 0.36971(6) 0.78350(16) 0.02233(6) 0.0240(4) Uani 1 1 d . . .
H11A H 0.3422 0.8057 0.0181 0.029 Uiso 1 1 calc R . .
C53 C 0.60603(6) 0.88139(16) 0.15995(6) 0.0233(4) Uani 1 1 d . . .
C13 C 0.42202(6) 0.66111(16) 0.05235(6) 0.0245(4) Uani 1 1 d . . .
C47 C 0.67543(6) 0.83328(16) 0.18485(6) 0.0241(4) Uani 1 1 d . . .
N1 N 0.78508(5) 0.83183(16) 0.22937(6) 0.0328(4) Uani 1 1 d . . .
C49 C 0.70282(6) 0.66560(17) 0.16841(7) 0.0275(4) Uani 1 1 d . . .
H49 H 0.6994 0.5968 0.1556 0.033 Uiso 1 1 calc R . .
C19 C 0.38968(6) 1.04531(17) 0.00103(7) 0.0268(4) Uani 1 1 d . . .
N2 N 0.50724(5) 1.01305(14) 0.13224(6) 0.0305(4) Uani 1 1 d . . .
C6 C 0.36628(6) 0.72214(16) 0.20145(6) 0.0259(4) Uani 1 1 d . . .
C14 C 0.38158(7) 0.94082(18) -0.02431(7) 0.0300(5) Uani 1 1 d . . .
H14 H 0.3985 0.9434 -0.0464 0.036 Uiso 1 1 calc R . .
C5 C 0.34508(6) 0.78918(16) 0.16902(6) 0.0241(4) Uani 1 1 d . . .
C8 C 0.44896(6) 0.71816(16) 0.03339(6) 0.0242(4) Uani 1 1 d . . .
C4 C 0.34212(6) 0.75836(16) 0.12647(6) 0.0252(4) Uani 1 1 d . . .
H4A H 0.3287 0.8047 0.1042 0.030 Uiso 1 1 calc R . .
C26 C 0.35691(6) 1.14090(16) 0.12463(6) 0.0254(4) Uani 1 1 d . . .
C22 C 0.40421(6) 1.11323(17) 0.19305(7) 0.0271(4) Uani 1 1 d . . .
C48 C 0.66854(6) 0.73333(16) 0.16432(6) 0.0242(4) Uani 1 1 d . . .
C23 C 0.38255(6) 1.02320(16) 0.20070(6) 0.0257(4) Uani 1 1 d . . .
C2 C 0.37840(7) 0.59823(16) 0.14817(7) 0.0282(4) Uani 1 1 d . . .
C9 C 0.43629(6) 0.81080(16) 0.01065(6) 0.0248(4) Uani 1 1 d . . .
C7 C 0.35290(6) 0.62879(17) 0.06812(6) 0.0259(4) Uani 1 1 d . . .
H7A H 0.3620 0.5527 0.0686 0.031 Uiso 1 1 calc R . .
C51 C 0.62910(6) 0.70721(16) 0.14114(6) 0.0232(4) Uani 1 1 d . . .
C46 C 0.71314(6) 0.86633(17) 0.20720(7) 0.0266(4) Uani 1 1 d . . .
H46 H 0.7162 0.9341 0.2210 0.032 Uiso 1 1 calc R . .
C17 C 0.37169(6) 1.17379(17) 0.05160(7) 0.0278(4) Uani 1 1 d . . .
C18 C 0.36542(6) 1.07846(17) 0.02895(7) 0.0270(4) Uani 1 1 d . . .
H18 H 0.3437 1.0337 0.0326 0.032 Uiso 1 1 calc R . .
C1 C 0.38311(7) 0.62641(17) 0.19125(7) 0.0288(4) Uani 1 1 d . . .
C63 C 0.61315(6) 0.50843(16) 0.13330(7) 0.0254(4) Uani 1 1 d . . .
C50 C 0.74048(6) 0.69599(18) 0.19012(7) 0.0301(5) Uani 1 1 d . . .
H50 H 0.7626 0.6480 0.1924 0.036 Uiso 1 1 calc R . .
C68 C 0.61008(6) 0.49628(17) 0.17979(7) 0.0285(4) Uani 1 1 d . . .
C55 C 0.53686(6) 0.93958(16) 0.13523(6) 0.0259(4) Uani 1 1 d . . .
C45 C 0.74722(6) 0.79939(17) 0.20965(7) 0.0271(4) Uani 1 1 d . . .
C12 C 0.38163(6) 0.69295(16) 0.04677(6) 0.0237(4) Uani 1 1 d . . .
C57 C 0.55733(6) 0.76310(16) 0.11637(6) 0.0264(4) Uani 1 1 d . . .
H57 H 0.5505 0.6966 0.1023 0.032 Uiso 1 1 calc R . .
C10 C 0.39585(6) 0.84413(16) 0.00347(6) 0.0249(4) Uani 1 1 d . . .
C56 C 0.52800(6) 0.83810(17) 0.11448(7) 0.0276(4) Uani 1 1 d . . .
H56 H 0.5011 0.8231 0.0991 0.033 Uiso 1 1 calc R . .
C62 C 0.62105(6) 0.60622(16) 0.11581(6) 0.0246(4) Uani 1 1 d . . .
C24 C 0.34779(6) 0.99059(16) 0.17089(6) 0.0242(4) Uani 1 1 d . . .
C25 C 0.33627(6) 1.05124(16) 0.13331(6) 0.0252(4) Uani 1 1 d . . .
H25 H 0.3129 1.0295 0.1125 0.030 Uiso 1 1 calc R . .
C20 C 0.42213(7) 1.11019(17) -0.00226(7) 0.0292(4) Uani 1 1 d . . .
C15 C 0.42873(7) 1.20728(17) 0.01890(7) 0.0302(5) Uani 1 1 d . . .
C21 C 0.34486(6) 1.20532(18) 0.08285(7) 0.0295(5) Uani 1 1 d . . .
H21 H 0.3511 1.2818 0.0907 0.035 Uiso 1 1 calc R . .
C3 C 0.35794(6) 0.66288(16) 0.11505(6) 0.0241(4) Uani 1 1 d . . .
C35 C 0.30004(7) 1.2004(2) 0.06160(8) 0.0375(5) Uani 1 1 d . . .
H35A H 0.2926 1.1250 0.0544 0.045 Uiso 1 1 calc R . .
H35B H 0.2954 1.2410 0.0343 0.045 Uiso 1 1 calc R . .
C42 C 0.79223(7) 0.93536(19) 0.25060(8) 0.0353(5) Uani 1 1 d . . .
H42A H 0.8178 0.9320 0.2730 0.042 Uiso 1 1 calc R . .
H42B H 0.7698 0.9506 0.2652 0.042 Uiso 1 1 calc R . .
C16 C 0.40362(7) 1.23923(16) 0.04597(7) 0.0294(5) Uani 1 1 d . . .
C67 C 0.62066(7) 0.61365(19) 0.07166(7) 0.0335(5) Uani 1 1 d . . .
H67 H 0.6258 0.6804 0.0597 0.040 Uiso 1 1 calc R . .
C38 C 0.27963(6) 0.89424(17) 0.15610(7) 0.0301(5) Uani 1 1 d . . .
H38A H 0.2674 0.9610 0.1641 0.036 Uiso 1 1 calc R . .
H38B H 0.2781 0.8968 0.1247 0.036 Uiso 1 1 calc R . .
C30 C 0.30127(8) 0.5758(2) 0.00004(8) 0.0429(6) Uani 1 1 d . . .
H30A H 0.3176 0.6121 -0.0180 0.051 Uiso 1 1 calc R . .
H30B H 0.3106 0.5008 0.0040 0.051 Uiso 1 1 calc R . .
C64 C 0.60615(7) 0.41878(18) 0.10637(8) 0.0348(5) Uani 1 1 d . . .
H64 H 0.6012 0.3515 0.1180 0.042 Uiso 1 1 calc R . .
C27 C 0.39140(6) 1.17123(16) 0.15535(7) 0.0269(4) Uani 1 1 d . . .
C44 C 0.82150(7) 0.7673(2) 0.22854(8) 0.0390(5) Uani 1 1 d . . .
H44A H 0.8449 0.8157 0.2293 0.047 Uiso 1 1 calc R . .
H44B H 0.8169 0.7269 0.2012 0.047 Uiso 1 1 calc R . .
C32 C 0.33750(7) 0.9289(2) -0.04916(8) 0.0368(5) Uani 1 1 d . . .
H32A H 0.3334 0.8555 -0.0609 0.044 Uiso 1 1 calc R . .
H32B H 0.3193 0.9384 -0.0289 0.044 Uiso 1 1 calc R . .
C29 C 0.30862(7) 0.63059(19) 0.04406(7) 0.0328(5) Uani 1 1 d . . .
H29A H 0.2994 0.7057 0.0400 0.039 Uiso 1 1 calc R . .
H29B H 0.2920 0.5947 0.0619 0.039 Uiso 1 1 calc R . .
C60 C 0.46684(7) 0.9973(2) 0.10368(8) 0.0390(6) Uani 1 1 d . . .
H60A H 0.4704 0.9643 0.0765 0.047 Uiso 1 1 calc R . .
H60B H 0.4540 1.0680 0.0965 0.047 Uiso 1 1 calc R . .
C39 C 0.25422(7) 0.80013(19) 0.16551(8) 0.0363(5) Uani 1 1 d . . .
H39A H 0.2662 0.7327 0.1578 0.044 Uiso 1 1 calc R . .
H39B H 0.2548 0.7981 0.1967 0.044 Uiso 1 1 calc R . .
C36 C 0.27208(8) 1.2444(3) 0.08907(9) 0.0484(7) Uani 1 1 d . . .
H36A H 0.2769 1.2048 0.1167 0.058 Uiso 1 1 calc R . .
H36B H 0.2789 1.3203 0.0957 0.058 Uiso 1 1 calc R . .
C58 C 0.51540(8) 1.11798(19) 0.15288(9) 0.0406(6) Uani 1 1 d . . .
H58A H 0.5348 1.1095 0.1810 0.049 Uiso 1 1 calc R . .
H58B H 0.4898 1.1476 0.1583 0.049 Uiso 1 1 calc R . .
C66 C 0.61288(7) 0.5245(2) 0.04552(8) 0.0402(6) Uani 1 1 d . . .
H66 H 0.6120 0.5303 0.0156 0.048 Uiso 1 1 calc R . .
C65 C 0.60636(7) 0.4269(2) 0.06300(8) 0.0405(6) Uani 1 1 d . . .
H65 H 0.6020 0.3652 0.0452 0.049 Uiso 1 1 calc R . .
C33 C 0.32549(8) 1.0077(2) -0.08579(9) 0.0483(6) Uani 1 1 d . . .
H33A H 0.3318 1.0810 -0.0747 0.058 Uiso 1 1 calc R . .
H33B H 0.3416 0.9936 -0.1076 0.058 Uiso 1 1 calc R . .
C43 C 0.83197(9) 0.6900(2) 0.26572(9) 0.0530(7) Uani 1 1 d . . .
H43A H 0.8376 0.7298 0.2929 0.080 Uiso 1 1 calc R . .
H43B H 0.8560 0.6486 0.2634 0.080 Uiso 1 1 calc R . .
H43C H 0.8090 0.6415 0.2650 0.080 Uiso 1 1 calc R . .
C61 C 0.43847(8) 0.9285(2) 0.12249(9) 0.0471(6) Uani 1 1 d . . .
H61A H 0.4494 0.8558 0.1268 0.071 Uiso 1 1 calc R . .
H61B H 0.4117 0.9268 0.1027 0.071 Uiso 1 1 calc R . .
H61C H 0.4359 0.9582 0.1502 0.071 Uiso 1 1 calc R . .
C41 C 0.79515(9) 1.0263(2) 0.21992(9) 0.0511(7) Uani 1 1 d . . .
H41A H 0.8169 1.0113 0.2049 0.077 Uiso 1 1 calc R . .
H41B H 0.8011 1.0929 0.2362 0.077 Uiso 1 1 calc R . .
H41C H 0.7693 1.0333 0.1988 0.077 Uiso 1 1 calc R . .
C40 C 0.21053(8) 0.8085(3) 0.14033(9) 0.0506(7) Uani 1 1 d . . .
H40A H 0.1981 0.8729 0.1492 0.076 Uiso 1 1 calc R . .
H40B H 0.1953 0.7455 0.1461 0.076 Uiso 1 1 calc R . .
H40C H 0.2100 0.8124 0.1095 0.076 Uiso 1 1 calc R . .
C31 C 0.25737(9) 0.5775(3) -0.02285(11) 0.0669(9) Uani 1 1 d . . .
H31A H 0.2412 0.5403 -0.0054 0.100 Uiso 1 1 calc R . .
H31B H 0.2541 0.5418 -0.0508 0.100 Uiso 1 1 calc R . .
H31C H 0.2481 0.6517 -0.0273 0.100 Uiso 1 1 calc R . .
C37 C 0.22772(9) 1.2360(3) 0.06723(11) 0.0664(9) Uani 1 1 d . . .
H37A H 0.2223 1.2794 0.0410 0.100 Uiso 1 1 calc R . .
H37B H 0.2111 1.2619 0.0868 0.100 Uiso 1 1 calc R . .
H37C H 0.2209 1.1613 0.0598 0.100 Uiso 1 1 calc R . .
C34 C 0.28095(9) 1.0001(3) -0.10667(10) 0.0591(8) Uani 1 1 d . . .
H34A H 0.2749 0.9285 -0.1188 0.089 Uiso 1 1 calc R . .
H34B H 0.2741 1.0533 -0.1297 0.089 Uiso 1 1 calc R . .
H34C H 0.2649 1.0137 -0.0851 0.089 Uiso 1 1 calc R . .
C59 C 0.53291(11) 1.1955(2) 0.12518(12) 0.0644(9) Uani 1 1 d . . .
H59A H 0.5580 1.1660 0.1194 0.097 Uiso 1 1 calc R . .
H59B H 0.5388 1.2638 0.1404 0.097 Uiso 1 1 calc R . .
H59C H 0.5132 1.2070 0.0979 0.097 Uiso 1 1 calc R . .
C71 C 0.5006(5) 0.5587(12) 0.1824(6) 0.127(7) Uani 0.565(19) 1 d PDU A 1
H71A H 0.5109 0.6048 0.1624 0.190 Uiso 0.565(19) 1 calc PR A 1
H71B H 0.5208 0.5547 0.2098 0.190 Uiso 0.565(19) 1 calc PR A 1
H71C H 0.4752 0.5884 0.1875 0.190 Uiso 0.565(19) 1 calc PR A 1
C72 C 0.49301(16) 0.4501(5) 0.1637(3) 0.0424(18) Uani 0.565(19) 1 d PDU A 1
H72A H 0.4742 0.4561 0.1351 0.051 Uiso 0.565(19) 1 calc PR A 1
H72B H 0.5190 0.4208 0.1592 0.051 Uiso 0.565(19) 1 calc PR A 1
O19 O 0.49586(7) 0.44024(16) 0.05063(9) 0.0743(7) Uani 1 1 d . . .
O18 O 0.44108(10) 0.33410(18) 0.25707(9) 0.0949(10) Uani 1 1 d . . .
O16 O 0.5000 1.0012(2) 0.2500 0.0834(11) Uani 0.50 2 d SPD . .
O17 O 0.4767(4) 0.3783(7) 0.18853(14) 0.058(2) Uani 0.565(19) 1 d PD A 1
H17 H 0.4926 0.3720 0.2128 0.070 Uiso 0.565(19) 1 calc PR A 1
O17A O 0.4598(3) 0.4048(6) 0.1855(2) 0.0498(17) Uiso 0.435(19) 1 d PD A 2
H17A H 0.4387 0.4421 0.1779 0.060 Uiso 0.435(19) 1 calc PR A 2
C69 C 0.4992(4) 0.8926(5) 0.2617(2) 0.066(2) Uani 0.25 1 d PD B -1
H69A H 0.5267 0.8726 0.2781 0.079 Uiso 0.25 1 calc PR B -1
H69B H 0.4804 0.8849 0.2814 0.079 Uiso 0.25 1 calc PR B -1
C70 C 0.4876(11) 0.8205(14) 0.2281(7) 0.084(5) Uani 0.25 1 d PU B -1
H70A H 0.4875 0.7482 0.2398 0.126 Uiso 0.25 1 calc PR B -1
H70B H 0.5068 0.8240 0.2092 0.126 Uiso 0.25 1 calc PR B -1
H70C H 0.4603 0.8386 0.2117 0.126 Uiso 0.25 1 calc PR B -1
C70A C 0.5179(8) 0.8167(14) 0.2396(11) 0.087(6) Uani 0.25 1 d P B -2
H70D H 0.5146 0.7452 0.2510 0.131 Uiso 0.25 1 calc PR B -2
H70E H 0.5469 0.8332 0.2438 0.131 Uiso 0.25 1 calc PR B -2
H70F H 0.5051 0.8188 0.2088 0.131 Uiso 0.25 1 calc PR B -2
C69A C 0.4992(4) 0.8926(5) 0.2617(2) 0.066(2) Uani 0.25 1 d PD B -2
O16A O 0.5000 1.0012(2) 0.2500 0.0834(11) Uani 0.50 2 d SP B -2
H16A H 0.5169 1.0342 0.2689 0.100 Uiso 0.25 1 d P C -2
C71A C 0.4989(4) 0.5635(9) 0.1829(3) 0.048(3) Uiso 0.435(19) 1 d PD A 2
H71D H 0.5202 0.5912 0.1693 0.073 Uiso 0.435(19) 1 calc PR A 2
H71E H 0.5073 0.5720 0.2142 0.073 Uiso 0.435(19) 1 calc PR A 2
H71F H 0.4736 0.6033 0.1722 0.073 Uiso 0.435(19) 1 calc PR A 2
C72A C 0.4924(6) 0.4550(15) 0.1727(8) 0.125(9) Uiso 0.435(19) 1 d PD A 2
H72C H 0.5175 0.4158 0.1859 0.150 Uiso 0.435(19) 1 calc PR A 2
H72D H 0.4883 0.4473 0.1411 0.150 Uiso 0.435(19) 1 calc PR A 2


_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
O13 C47 1.370(2) . ?
O13 C53 1.371(2) . ?
O5 C8 1.368(2) . ?
O5 H5 0.8400 . ?
O4 C13 1.369(2) . ?
O4 H4 0.8400 . ?
O15 C68 1.259(3) . ?
O11 C22 1.377(3) . ?
O11 H11 0.8400 . ?
O2 C1 1.365(3) . ?
O2 H2 0.8400 . ?
O12 C23 1.372(2) . ?
O12 H12 0.8400 . ?
O1 C6 1.382(2) . ?
O1 H1 0.8414 . ?
O6 C9 1.387(2) . ?
O6 H6 0.8400 . ?
O3 C2 1.382(2) . ?
O3 H3 0.8485 . ?
O9 C16 1.372(3) . ?
O9 H9 0.8400 . ?
O10 C27 1.377(2) . ?
O10 H10 0.8400 . ?
C54 C53 1.369(3) . ?
C54 C55 1.416(3) . ?
C54 H54 0.9500 . ?
O7 C20 1.390(2) . ?
O7 H7 0.8400 . ?
C52 C51 1.392(3) . ?
C52 C53 1.418(3) . ?
C52 C57 1.418(3) . ?
O8 C15 1.370(3) . ?
O8 H8 0.8400 . ?
C28 C5 1.527(3) . ?
C28 C24 1.527(3) . ?
C28 C38 1.533(3) . ?
C28 H28 1.0000 . ?
O14 C68 1.248(3) . ?
C11 C12 1.383(3) . ?
C11 C10 1.396(3) . ?
C11 H11A 0.9500 . ?
C13 C12 1.393(3) . ?
C13 C8 1.394(3) . ?
C47 C46 1.377(3) . ?
C47 C48 1.407(3) . ?
N1 C45 1.355(3) . ?
N1 C42 1.457(3) . ?
N1 C44 1.476(3) . ?
C49 C50 1.359(3) . ?
C49 C48 1.417(3) . ?
C49 H49 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C18 1.398(3) . ?
C19 C14 1.530(3) . ?
N2 C55 1.346(3) . ?
N2 C58 1.468(3) . ?
N2 C60 1.475(3) . ?
C6 C1 1.395(3) . ?
C6 C5 1.398(3) . ?
C14 C10 1.513(3) . ?
C14 C32 1.529(3) . ?
C14 H14 1.0000 . ?
C5 C4 1.390(3) . ?
C8 C9 1.384(3) . ?
C4 C3 1.390(3) . ?
C4 H4A 0.9500 . ?
C26 C25 1.381(3) . ?
C26 C27 1.397(3) . ?
C26 C21 1.531(3) . ?
C22 C27 1.387(3) . ?
C22 C23 1.394(3) . ?
C48 C51 1.410(3) . ?
C23 C24 1.396(3) . ?
C2 C3 1.386(3) . ?
C2 C1 1.390(3) . ?
C9 C10 1.397(3) . ?
C7 C29 1.521(3) . ?
C7 C3 1.526(3) . ?
C7 C12 1.530(3) . ?
C7 H7A 1.0000 . ?
C51 C62 1.492(3) . ?
C46 C45 1.411(3) . ?
C46 H46 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C16 1.397(3) . ?
C17 C21 1.538(3) . ?
C18 H18 0.9500 . ?
C63 C62 1.395(3) . ?
C63 C64 1.400(3) . ?
C63 C68 1.514(3) . ?
C50 C45 1.432(3) . ?
C50 H50 0.9500 . ?
C55 C56 1.433(3) . ?
C57 C56 1.356(3) . ?
C57 H57 0.9500 . ?
C56 H56 0.9500 . ?
C62 C67 1.406(3) . ?
C24 C25 1.397(3) . ?
C25 H25 0.9500 . ?
C20 C15 1.384(3) . ?
C15 C16 1.394(3) . ?
C21 C35 1.515(3) . ?
C21 H21 1.0000 . ?
C35 C36 1.525(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C42 C41 1.517(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C67 C66 1.383(3) . ?
C67 H67 0.9500 . ?
C38 C39 1.526(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C30 C31 1.499(4) . ?
C30 C29 1.530(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C64 C65 1.386(4) . ?
C64 H64 0.9500 . ?
C44 C43 1.509(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C32 C33 1.513(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C60 C61 1.507(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C39 C40 1.518(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C36 C37 1.508(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C58 C59 1.517(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C66 C65 1.379(4) . ?
C66 H66 0.9500 . ?
C65 H65 0.9500 . ?
C33 C34 1.505(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C71 C72 1.483(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O17 1.388(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O16 C69 1.411(6) . ?
O16 C69A 1.411(6) 2_655 ?
O16 C69 1.411(6) 2_655 ?
O16 H16A 0.8399 . ?
O17 H17 0.8400 . ?
O17A C72A 1.403(18) . ?
O17A H17A 0.8400 . ?
C69 C70 1.387(18) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A C72A 1.40(2) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72C 0.9900 . ?
C72A H72D 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
C47 O13 C53 120.31(15) . . ?
C8 O5 H5 109.5 . . ?
C13 O4 H4 109.5 . . ?
C22 O11 H11 109.5 . . ?
C1 O2 H2 109.5 . . ?
C23 O12 H12 109.5 . . ?
C6 O1 H1 109.4 . . ?
C9 O6 H6 109.5 . . ?
C2 O3 H3 108.9 . . ?
C16 O9 H9 109.5 . . ?
C27 O10 H10 109.5 . . ?
C53 C54 C55 119.45(18) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C20 O7 H7 109.5 . . ?
C51 C52 C53 120.11(18) . . ?
C51 C52 C57 123.57(18) . . ?
C53 C52 C57 116.32(18) . . ?
C15 O8 H8 109.5 . . ?
C5 C28 C24 111.43(16) . . ?
C5 C28 C38 111.20(17) . . ?
C24 C28 C38 112.68(16) . . ?
C5 C28 H28 107.1 . . ?
C24 C28 H28 107.1 . . ?
C38 C28 H28 107.1 . . ?
C12 C11 C10 123.70(19) . . ?
C12 C11 H11A 118.1 . . ?
C10 C11 H11A 118.1 . . ?
C54 C53 O13 116.59(17) . . ?
C54 C53 C52 123.28(18) . . ?
O13 C53 C52 120.13(17) . . ?
O4 C13 C12 124.19(18) . . ?
O4 C13 C8 115.04(18) . . ?
C12 C13 C8 120.76(19) . . ?
O13 C47 C46 115.82(18) . . ?
O13 C47 C48 121.08(17) . . ?
C46 C47 C48 123.08(18) . . ?
C45 N1 C42 121.59(19) . . ?
C45 N1 C44 122.08(19) . . ?
C42 N1 C44 116.24(18) . . ?
C50 C49 C48 122.1(2) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 C14 120.88(18) . . ?
C18 C19 C14 121.85(18) . . ?
C55 N2 C58 121.17(18) . . ?
C55 N2 C60 121.51(18) . . ?
C58 N2 C60 116.86(18) . . ?
O1 C6 C1 121.49(18) . . ?
O1 C6 C5 117.70(18) . . ?
C1 C6 C5 120.79(18) . . ?
C10 C14 C32 111.76(18) . . ?
C10 C14 C19 112.31(17) . . ?
C32 C14 C19 113.33(18) . . ?
C10 C14 H14 106.3 . . ?
C32 C14 H14 106.3 . . ?
C19 C14 H14 106.3 . . ?
C4 C5 C6 117.84(18) . . ?
C4 C5 C28 120.49(18) . . ?
C6 C5 C28 121.63(17) . . ?
O5 C8 C9 122.76(17) . . ?
O5 C8 C13 117.20(18) . . ?
C9 C8 C13 120.03(18) . . ?
C3 C4 C5 123.01(19) . . ?
C3 C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C25 C26 C27 117.39(18) . . ?
C25 C26 C21 123.60(19) . . ?
C27 C26 C21 118.97(18) . . ?
O11 C22 C27 119.58(19) . . ?
O11 C22 C23 120.39(19) . . ?
C27 C22 C23 119.98(19) . . ?
C47 C48 C51 119.28(18) . . ?
C47 C48 C49 116.25(18) . . ?
C51 C48 C49 124.46(19) . . ?
O12 C23 C22 115.10(18) . . ?
O12 C23 C24 124.11(19) . . ?
C22 C23 C24 120.78(18) . . ?
O3 C2 C3 118.69(18) . . ?
O3 C2 C1 119.26(19) . . ?
C3 C2 C1 122.05(19) . . ?
C8 C9 O6 115.18(18) . . ?
C8 C9 C10 120.90(18) . . ?
O6 C9 C10 123.90(18) . . ?
C29 C7 C3 111.87(16) . . ?
C29 C7 C12 114.66(17) . . ?
C3 C7 C12 110.12(16) . . ?
C29 C7 H7A 106.6 . . ?
C3 C7 H7A 106.6 . . ?
C12 C7 H7A 106.6 . . ?
C52 C51 C48 119.09(18) . . ?
C52 C51 C62 119.51(17) . . ?
C48 C51 C62 121.15(17) . . ?
C47 C46 C45 119.91(19) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C18 C17 C16 118.14(19) . . ?
C18 C17 C21 120.91(19) . . ?
C16 C17 C21 120.93(19) . . ?
C17 C18 C19 122.87(19) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
O2 C1 C2 116.50(18) . . ?
O2 C1 C6 124.54(19) . . ?
C2 C1 C6 118.96(19) . . ?
C62 C63 C64 118.7(2) . . ?
C62 C63 C68 122.60(18) . . ?
C64 C63 C68 118.62(19) . . ?
C49 C50 C45 120.95(19) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
O14 C68 O15 125.1(2) . . ?
O14 C68 C63 116.93(19) . . ?
O15 C68 C63 117.95(18) . . ?
N2 C55 C54 122.14(19) . . ?
N2 C55 C56 119.85(19) . . ?
C54 C55 C56 118.01(18) . . ?
N1 C45 C46 121.4(2) . . ?
N1 C45 C50 120.99(19) . . ?
C46 C45 C50 117.63(18) . . ?
C11 C12 C13 117.42(18) . . ?
C11 C12 C7 123.13(18) . . ?
C13 C12 C7 119.45(18) . . ?
C56 C57 C52 121.71(19) . . ?
C56 C57 H57 119.1 . . ?
C52 C57 H57 119.1 . . ?
C11 C10 C9 117.04(19) . . ?
C11 C10 C14 122.46(18) . . ?
C9 C10 C14 120.49(18) . . ?
C57 C56 C55 121.20(19) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C63 C62 C67 119.79(19) . . ?
C63 C62 C51 123.81(18) . . ?
C67 C62 C51 116.38(19) . . ?
C23 C24 C25 117.08(19) . . ?
C23 C24 C28 120.27(18) . . ?
C25 C24 C28 122.64(18) . . ?
C26 C25 C24 123.79(19) . . ?
C26 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C15 C20 C19 121.51(19) . . ?
C15 C20 O7 119.47(19) . . ?
C19 C20 O7 118.99(19) . . ?
O8 C15 C20 117.79(19) . . ?
O8 C15 C16 122.3(2) . . ?
C20 C15 C16 119.91(19) . . ?
C35 C21 C26 114.36(18) . . ?
C35 C21 C17 111.93(18) . . ?
C26 C21 C17 110.21(16) . . ?
C35 C21 H21 106.6 . . ?
C26 C21 H21 106.6 . . ?
C17 C21 H21 106.6 . . ?
C2 C3 C4 117.31(18) . . ?
C2 C3 C7 120.64(18) . . ?
C4 C3 C7 122.05(18) . . ?
C21 C35 C36 114.4(2) . . ?
C21 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C21 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N1 C42 C41 113.4(2) . . ?
N1 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N1 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
O9 C16 C15 115.54(19) . . ?
O9 C16 C17 124.27(19) . . ?
C15 C16 C17 120.2(2) . . ?
C66 C67 C62 120.4(2) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C39 C38 C28 115.09(18) . . ?
C39 C38 H38A 108.5 . . ?
C28 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C28 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C31 C30 C29 112.4(2) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C65 C64 C63 120.9(2) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
O10 C27 C22 121.02(19) . . ?
O10 C27 C26 117.98(18) . . ?
C22 C27 C26 120.98(19) . . ?
N1 C44 C43 112.8(2) . . ?
N1 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
N1 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C33 C32 C14 113.5(2) . . ?
C33 C32 H32A 108.9 . . ?
C14 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C14 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C7 C29 C30 113.34(19) . . ?
C7 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C7 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N2 C60 C61 114.4(2) . . ?
N2 C60 H60A 108.7 . . ?
C61 C60 H60A 108.7 . . ?
N2 C60 H60B 108.7 . . ?
C61 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C40 C39 C38 111.4(2) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C37 C36 C35 112.8(2) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N2 C58 C59 111.8(2) . . ?
N2 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
N2 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C65 C66 C67 119.9(2) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 C64 120.2(2) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C34 C33 C32 111.7(2) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O17 C72 C71 114.9(9) . . ?
O17 C72 H72A 108.5 . . ?
C71 C72 H72A 108.5 . . ?
O17 C72 H72B 108.5 . . ?
C71 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C69 O16 C69A 31.2(5) . 2_655 ?
C69 O16 C69 31.2(5) . 2_655 ?
C69A O16 C69 0.0(5) 2_655 2_655 ?
C69 O16 H16A 109.5 . . ?
C69A O16 H16A 127.8 2_655 . ?
C69 O16 H16A 127.8 2_655 . ?
C72 O17 H17 109.5 . . ?
C72A O17A H17A 109.5 . . ?
C70 C69 O16 116.2(9) . . ?
C70 C69 H69A 108.2 . . ?
O16 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
O16 C69 H69B 108.2 . . ?
H69A C69 H69B 107.4 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C72A C71A H71D 109.5 . . ?
C72A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C72A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C71A C72A O17A 117.4(15) . . ?
C71A C72A H72C 108.0 . . ?
O17A C72A H72C 108.0 . . ?
C71A C72A H72D 108.0 . . ?
O17A C72A H72D 108.0 . . ?
H72C C72A H72D 107.2 . . ?

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
C55 C54 C53 O13 179.14(17) . . . . ?
C55 C54 C53 C52 -0.3(3) . . . . ?
C47 O13 C53 C54 -178.66(17) . . . . ?
C47 O13 C53 C52 0.8(3) . . . . ?
C51 C52 C53 C54 179.35(19) . . . . ?
C57 C52 C53 C54 -1.2(3) . . . . ?
C51 C52 C53 O13 -0.1(3) . . . . ?
C57 C52 C53 O13 179.38(17) . . . . ?
C53 O13 C47 C46 177.69(17) . . . . ?
C53 O13 C47 C48 -0.9(3) . . . . ?
C20 C19 C14 C10 101.9(2) . . . . ?
C18 C19 C14 C10 -76.8(2) . . . . ?
C20 C19 C14 C32 -130.2(2) . . . . ?
C18 C19 C14 C32 51.0(3) . . . . ?
O1 C6 C5 C4 177.33(18) . . . . ?
C1 C6 C5 C4 -1.3(3) . . . . ?
O1 C6 C5 C28 -4.6(3) . . . . ?
C1 C6 C5 C28 176.71(19) . . . . ?
C24 C28 C5 C4 -75.1(2) . . . . ?
C38 C28 C5 C4 51.5(2) . . . . ?
C24 C28 C5 C6 106.9(2) . . . . ?
C38 C28 C5 C6 -126.5(2) . . . . ?
O4 C13 C8 O5 1.6(3) . . . . ?
C12 C13 C8 O5 -177.47(17) . . . . ?
O4 C13 C8 C9 -177.39(18) . . . . ?
C12 C13 C8 C9 3.5(3) . . . . ?
C6 C5 C4 C3 2.4(3) . . . . ?
C28 C5 C4 C3 -175.71(18) . . . . ?
O13 C47 C48 C51 0.2(3) . . . . ?
C46 C47 C48 C51 -178.27(19) . . . . ?
O13 C47 C48 C49 179.62(17) . . . . ?
C46 C47 C48 C49 1.2(3) . . . . ?
C50 C49 C48 C47 -1.4(3) . . . . ?
C50 C49 C48 C51 178.0(2) . . . . ?
O11 C22 C23 O12 2.1(3) . . . . ?
C27 C22 C23 O12 179.40(18) . . . . ?
O11 C22 C23 C24 -177.63(18) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
O5 C8 C9 O6 -2.3(3) . . . . ?
C13 C8 C9 O6 176.67(17) . . . . ?
O5 C8 C9 C10 176.06(18) . . . . ?
C13 C8 C9 C10 -5.0(3) . . . . ?
C53 C52 C51 C48 -0.6(3) . . . . ?
C57 C52 C51 C48 179.99(18) . . . . ?
C53 C52 C51 C62 -174.94(18) . . . . ?
C57 C52 C51 C62 5.6(3) . . . . ?
C47 C48 C51 C52 0.5(3) . . . . ?
C49 C48 C51 C52 -178.85(19) . . . . ?
C47 C48 C51 C62 174.80(18) . . . . ?
C49 C48 C51 C62 -4.6(3) . . . . ?
O13 C47 C46 C45 -177.48(18) . . . . ?
C48 C47 C46 C45 1.1(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C21 C17 C18 C19 -178.36(19) . . . . ?
C20 C19 C18 C17 2.5(3) . . . . ?
C14 C19 C18 C17 -178.70(19) . . . . ?
O3 C2 C1 O2 0.4(3) . . . . ?
C3 C2 C1 O2 -178.9(2) . . . . ?
O3 C2 C1 C6 -179.93(19) . . . . ?
C3 C2 C1 C6 0.8(3) . . . . ?
O1 C6 C1 O2 0.9(3) . . . . ?
C5 C6 C1 O2 179.5(2) . . . . ?
O1 C6 C1 C2 -178.80(19) . . . . ?
C5 C6 C1 C2 -0.2(3) . . . . ?
C48 C49 C50 C45 -0.6(3) . . . . ?
C62 C63 C68 O14 -175.22(19) . . . . ?
C64 C63 C68 O14 7.4(3) . . . . ?
C62 C63 C68 O15 5.3(3) . . . . ?
C64 C63 C68 O15 -172.06(19) . . . . ?
C58 N2 C55 C54 0.9(3) . . . . ?
C60 N2 C55 C54 172.9(2) . . . . ?
C58 N2 C55 C56 -179.6(2) . . . . ?
C60 N2 C55 C56 -7.6(3) . . . . ?
C53 C54 C55 N2 -178.85(19) . . . . ?
C53 C54 C55 C56 1.6(3) . . . . ?
C42 N1 C45 C46 2.7(3) . . . . ?
C44 N1 C45 C46 -173.9(2) . . . . ?
C42 N1 C45 C50 -177.9(2) . . . . ?
C44 N1 C45 C50 5.5(3) . . . . ?
C47 C46 C45 N1 176.37(19) . . . . ?
C47 C46 C45 C50 -3.0(3) . . . . ?
C49 C50 C45 N1 -176.6(2) . . . . ?
C49 C50 C45 C46 2.8(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C12 C7 178.51(18) . . . . ?
O4 C13 C12 C11 -179.85(18) . . . . ?
C8 C13 C12 C11 -0.8(3) . . . . ?
O4 C13 C12 C7 1.2(3) . . . . ?
C8 C13 C12 C7 -179.81(18) . . . . ?
C29 C7 C12 C11 30.7(3) . . . . ?
C3 C7 C12 C11 -96.5(2) . . . . ?
C29 C7 C12 C13 -150.33(19) . . . . ?
C3 C7 C12 C13 82.5(2) . . . . ?
C51 C52 C57 C56 -179.2(2) . . . . ?
C53 C52 C57 C56 1.4(3) . . . . ?
C12 C11 C10 C9 -1.0(3) . . . . ?
C12 C11 C10 C14 177.97(19) . . . . ?
C8 C9 C10 C11 3.7(3) . . . . ?
O6 C9 C10 C11 -178.14(18) . . . . ?
C8 C9 C10 C14 -175.29(18) . . . . ?
O6 C9 C10 C14 2.9(3) . . . . ?
C32 C14 C10 C11 -32.0(3) . . . . ?
C19 C14 C10 C11 96.7(2) . . . . ?
C32 C14 C10 C9 146.9(2) . . . . ?
C19 C14 C10 C9 -84.4(2) . . . . ?
C52 C57 C56 C55 -0.1(3) . . . . ?
N2 C55 C56 C57 179.0(2) . . . . ?
C54 C55 C56 C57 -1.5(3) . . . . ?
C64 C63 C62 C67 1.9(3) . . . . ?
C68 C63 C62 C67 -175.49(18) . . . . ?
C64 C63 C62 C51 -179.79(18) . . . . ?
C68 C63 C62 C51 2.9(3) . . . . ?
C52 C51 C62 C63 -99.9(2) . . . . ?
C48 C51 C62 C63 85.9(2) . . . . ?
C52 C51 C62 C67 78.5(2) . . . . ?
C48 C51 C62 C67 -95.7(2) . . . . ?
O12 C23 C24 C25 -179.01(18) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
O12 C23 C24 C28 -0.2(3) . . . . ?
C22 C23 C24 C28 179.56(18) . . . . ?
C5 C28 C24 C23 -79.6(2) . . . . ?
C38 C28 C24 C23 154.57(18) . . . . ?
C5 C28 C24 C25 99.2(2) . . . . ?
C38 C28 C24 C25 -26.7(3) . . . . ?
C27 C26 C25 C24 0.5(3) . . . . ?
C21 C26 C25 C24 178.24(18) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C28 C24 C25 C26 -179.62(18) . . . . ?
C18 C19 C20 C15 -4.2(3) . . . . ?
C14 C19 C20 C15 177.0(2) . . . . ?
C18 C19 C20 O7 174.02(18) . . . . ?
C14 C19 C20 O7 -4.8(3) . . . . ?
C19 C20 C15 O8 -178.4(2) . . . . ?
O7 C20 C15 O8 3.3(3) . . . . ?
C19 C20 C15 C16 3.3(3) . . . . ?
O7 C20 C15 C16 -175.0(2) . . . . ?
C25 C26 C21 C35 27.9(3) . . . . ?
C27 C26 C21 C35 -154.4(2) . . . . ?
C25 C26 C21 C17 -99.2(2) . . . . ?
C27 C26 C21 C17 78.5(2) . . . . ?
C18 C17 C21 C35 -52.8(3) . . . . ?
C16 C17 C21 C35 128.7(2) . . . . ?
C18 C17 C21 C26 75.7(2) . . . . ?
C16 C17 C21 C26 -102.9(2) . . . . ?
O3 C2 C3 C4 -179.14(18) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
O3 C2 C3 C7 1.5(3) . . . . ?
C1 C2 C3 C7 -179.26(19) . . . . ?
C5 C4 C3 C2 -1.8(3) . . . . ?
C5 C4 C3 C7 177.62(18) . . . . ?
C29 C7 C3 C2 126.1(2) . . . . ?
C12 C7 C3 C2 -105.2(2) . . . . ?
C29 C7 C3 C4 -53.3(3) . . . . ?
C12 C7 C3 C4 75.5(2) . . . . ?
C26 C21 C35 C36 61.3(3) . . . . ?
C17 C21 C35 C36 -172.5(2) . . . . ?
C45 N1 C42 C41 -83.3(3) . . . . ?
C44 N1 C42 C41 93.5(2) . . . . ?
O8 C15 C16 O9 1.6(3) . . . . ?
C20 C15 C16 O9 179.89(19) . . . . ?
O8 C15 C16 C17 -178.6(2) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C18 C17 C16 O9 178.4(2) . . . . ?
C21 C17 C16 O9 -3.0(3) . . . . ?
C18 C17 C16 C15 -1.3(3) . . . . ?
C21 C17 C16 C15 177.26(19) . . . . ?
C63 C62 C67 C66 -0.6(3) . . . . ?
C51 C62 C67 C66 -179.1(2) . . . . ?
C5 C28 C38 C39 57.4(2) . . . . ?
C24 C28 C38 C39 -176.65(17) . . . . ?
C62 C63 C64 C65 -1.1(3) . . . . ?
C68 C63 C64 C65 176.4(2) . . . . ?
O11 C22 C27 O10 -0.7(3) . . . . ?
C23 C22 C27 O10 -178.03(18) . . . . ?
O11 C22 C27 C26 177.32(18) . . . . ?
C23 C22 C27 C26 0.0(3) . . . . ?
C25 C26 C27 O10 178.02(18) . . . . ?
C21 C26 C27 O10 0.2(3) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C21 C26 C27 C22 -177.93(18) . . . . ?
C45 N1 C44 C43 -89.8(3) . . . . ?
C42 N1 C44 C43 93.4(3) . . . . ?
C10 C14 C32 C33 -164.5(2) . . . . ?
C19 C14 C32 C33 67.4(3) . . . . ?
C3 C7 C29 C30 -168.25(19) . . . . ?
C12 C7 C29 C30 65.4(3) . . . . ?
C31 C30 C29 C7 179.4(2) . . . . ?
C55 N2 C60 C61 82.0(3) . . . . ?
C58 N2 C60 C61 -105.7(2) . . . . ?
C28 C38 C39 C40 -178.8(2) . . . . ?
C21 C35 C36 C37 -178.8(2) . . . . ?
C55 N2 C58 C59 83.3(3) . . . . ?
C60 N2 C58 C59 -89.0(3) . . . . ?
C62 C67 C66 C65 -1.5(4) . . . . ?
C67 C66 C65 C64 2.3(4) . . . . ?
C63 C64 C65 C66 -1.0(4) . . . . ?
C14 C32 C33 C34 -174.6(2) . . . . ?
C69A O16 C69 C70 -21(2) 2_655 . . . ?
C69 O16 C69 C70 -21(2) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_2cp51a
_database_code_depnum_ccdc_archive 'CCDC 1012604'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            C-propylpyrogallol[4]arene
_chemical_formula_moiety         'C40 H48 O12, C28 H30 O3 N2, 4(C1 H4 O1)'
_chemical_formula_sum            'C72 H94 N2 O19'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1291.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.407(3)
_cell_length_b                   15.969(3)
_cell_length_c                   18.498(4)
_cell_angle_alpha                79.532(3)
_cell_angle_beta                 71.722(3)
_cell_angle_gamma                80.076(3)
_cell_volume                     3396.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7317
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.6
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            39529
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.51
_reflns_number_total             15307
_reflns_number_gt                7441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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. There is minor residual electron
 density near an aliphatic tail that is minor disorder that is not modeled. 
 The hydrogens on the hydroxyl groups of the pyrogallol[4]arene are disordered
 and not included. This accounts for the short intramoleuclar hydrogen 
 distances. 
;

_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)+(0.1535P)²+1.9039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15307
_refine_ls_number_parameters     930
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.3073
_refine_ls_wR_factor_gt          0.2403
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.076
_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
O13 O 1.0142(2) 0.34723(18) 0.77037(14) 0.0598(7) Uani 1 1 d . . .
O15 O 0.6689(2) 0.40617(19) 0.75140(16) 0.0654(8) Uani 1 1 d . . .
C48 C 0.8530(3) 0.2680(2) 0.83323(19) 0.0462(8) Uani 1 1 d . . .
C53 C 0.9468(3) 0.3057(2) 0.83578(19) 0.0506(9) Uani 1 1 d . . .
O14 O 0.4898(2) 0.3873(2) 0.77227(16) 0.0758(9) Uani 1 1 d . . .
C47 C 0.8321(3) 0.2702(2) 0.7628(2) 0.0500(9) Uani 1 1 d . . .
C46 C 0.9067(3) 0.3082(2) 0.69565(19) 0.0533(9) Uani 1 1 d . . .
C41 C 0.9959(3) 0.3483(3) 0.70045(19) 0.0565(10) Uani 1 1 d . . .
C50 C 0.8131(3) 0.2277(2) 0.9714(2) 0.0498(8) Uani 1 1 d . . .
H50 H 0.7658 0.2020 1.0185 0.060 Uiso 1 1 calc R . .
C67 C 0.6292(3) 0.2648(3) 0.75801(18) 0.0535(9) Uani 1 1 d . . .
N31 N 0.9397(3) 0.2581(2) 1.03753(17) 0.0628(9) Uani 1 1 d . . .
C62 C 0.7395(3) 0.2244(3) 0.7587(2) 0.0553(9) Uani 1 1 d . . .
C68 C 0.5943(3) 0.3584(3) 0.7608(2) 0.0560(10) Uani 1 1 d . . .
C51 C 0.9102(3) 0.2638(2) 0.97203(19) 0.0526(9) Uani 1 1 d . . .
C49 C 0.7867(3) 0.2290(2) 0.9055(2) 0.0504(8) Uani 1 1 d . . .
H49 H 0.7221 0.2033 0.9074 0.061 Uiso 1 1 calc R . .
C45 C 0.8981(4) 0.3108(3) 0.6204(2) 0.0653(11) Uani 1 1 d . . .
H45 H 0.8392 0.2849 0.6136 0.078 Uiso 1 1 calc R . .
C60 C 0.8764(3) 0.2143(3) 1.1105(2) 0.0567(9) Uani 1 1 d . . .
H60A H 0.9278 0.1952 1.1434 0.068 Uiso 1 1 calc R . .
H60B H 0.8516 0.1626 1.1011 0.068 Uiso 1 1 calc R . .
C52 C 0.9760(3) 0.3050(3) 0.9014(2) 0.0579(10) Uani 1 1 d . . .
H52 H 1.0396 0.3318 0.8996 0.070 Uiso 1 1 calc R . .
C43 C 1.0616(4) 0.3919(3) 0.5640(2) 0.0744(14) Uani 1 1 d . . .
C42 C 1.0715(3) 0.3895(3) 0.6385(2) 0.0670(12) Uani 1 1 d . . .
H42 H 1.1296 0.4160 0.6457 0.080 Uiso 1 1 calc R . .
C44 C 0.9736(4) 0.3502(3) 0.5574(2) 0.0774(14) Uani 1 1 d . . .
H44 H 0.9667 0.3496 0.5077 0.093 Uiso 1 1 calc R . .
N57 N 1.1331(4) 0.4348(3) 0.5008(2) 0.0925(14) Uani 1 1 d . . .
C66 C 0.5496(3) 0.2146(3) 0.7548(2) 0.0631(11) Uani 1 1 d . . .
H66 H 0.4755 0.2413 0.7537 0.076 Uiso 1 1 calc R . .
C63 C 0.7644(4) 0.1366(3) 0.7569(3) 0.0787(14) Uani 1 1 d . . .
H63 H 0.8385 0.1092 0.7576 0.094 Uiso 1 1 calc R . .
C65 C 0.5757(4) 0.1277(3) 0.7533(3) 0.0751(13) Uani 1 1 d . . .
H65 H 0.5198 0.0948 0.7516 0.090 Uiso 1 1 calc R . .
C54 C 1.1329(5) 0.4297(5) 0.4221(3) 0.116(2) Uani 1 1 d U . .
H54A H 1.0532 0.4344 0.4201 0.139 Uiso 1 1 calc R . .
H54B H 1.1697 0.4776 0.3862 0.139 Uiso 1 1 calc R . .
C56 C 1.2203(4) 0.4813(4) 0.5089(3) 0.101(2) Uani 1 1 d . . .
H56A H 1.1864 0.5113 0.5548 0.122 Uiso 1 1 calc R . .
H56B H 1.2400 0.5256 0.4636 0.122 Uiso 1 1 calc R . .
C61 C 0.7720(4) 0.2702(4) 1.1530(3) 0.0932(16) Uani 1 1 d . . .
H61A H 0.7965 0.3189 1.1666 0.140 Uiso 1 1 calc R . .
H61B H 0.7301 0.2363 1.1999 0.140 Uiso 1 1 calc R . .
H61C H 0.7222 0.2915 1.1199 0.140 Uiso 1 1 calc R . .
C58 C 1.0548(8) 0.2881(4) 1.0354(3) 0.139(3) Uani 1 1 d U . .
H58A H 1.0865 0.2518 1.0752 0.167 Uiso 1 1 calc R . .
H58B H 1.1117 0.2836 0.9845 0.167 Uiso 1 1 calc R . .
C64 C 0.6842(5) 0.0881(3) 0.7544(3) 0.0876(15) Uani 1 1 d . . .
H64 H 0.7029 0.0280 0.7533 0.105 Uiso 1 1 calc R . .
C59 C 1.0309(8) 0.3709(7) 1.0491(4) 0.166(4) Uani 1 1 d . . .
H59A H 0.9894 0.4046 1.0141 0.248 Uiso 1 1 calc R . .
H59B H 1.1024 0.3945 1.0407 0.248 Uiso 1 1 calc R . .
H59C H 0.9836 0.3736 1.1024 0.248 Uiso 1 1 calc R . .
C57 C 1.3306(5) 0.4260(5) 0.5167(4) 0.128(3) Uani 1 1 d U . .
H57A H 1.3152 0.3898 0.5668 0.193 Uiso 1 1 calc R . .
H57B H 1.3880 0.4631 0.5127 0.193 Uiso 1 1 calc R . .
H57C H 1.3594 0.3896 0.4757 0.193 Uiso 1 1 calc R . .
C55 C 1.1946(6) 0.3486(5) 0.3996(4) 0.144(3) Uani 1 1 d . . .
H55A H 1.2680 0.3393 0.4111 0.216 Uiso 1 1 calc R . .
H55B H 1.2082 0.3495 0.3444 0.216 Uiso 1 1 calc R . .
H55C H 1.1494 0.3021 0.4281 0.216 Uiso 1 1 calc R . .
O10 O 0.5389(2) 0.46642(19) 0.31198(15) 0.0670(8) Uani 1 1 d . . .
H10 H 0.5225 0.5021 0.2765 0.080 Uiso 1 1 calc R . .
O11 O 0.4141(3) 0.43923(19) 0.21254(15) 0.0721(9) Uani 1 1 d . . .
H11 H 0.3976 0.4839 0.2338 0.087 Uiso 1 1 calc R . .
O12 O 0.3844(2) 0.28370(19) 0.20410(16) 0.0667(8) Uani 1 1 d . . .
H12 H 0.3933 0.2326 0.1958 0.080 Uiso 1 1 calc R . .
O6 O 1.2163(2) 0.1546(2) 0.17666(17) 0.0671(8) Uani 1 1 d . . .
H6 H 1.1907 0.2023 0.1925 0.080 Uiso 1 1 calc R . .
O7 O 1.1090(2) 0.3064(2) 0.22904(16) 0.0727(9) Uani 1 1 d . . .
H7 H 1.1255 0.3547 0.2052 0.087 Uiso 1 1 calc R . .
O1 O 0.4764(2) 0.1358(2) 0.13826(17) 0.0725(8) Uani 1 1 d . . .
O9 O 0.7532(2) 0.4786(2) 0.31088(17) 0.0744(9) Uani 1 1 d . . .
H9 H 0.6862 0.4765 0.3104 0.089 Uiso 1 1 calc R . .
C23 C 0.4595(3) 0.3734(3) 0.25743(19) 0.0594(11) Uani 1 1 d . . .
O2 O 0.6509(2) 0.06295(19) 0.03052(19) 0.0709(8) Uani 1 1 d . . .
H2 H 0.6997 0.0276 0.0051 0.085 Uiso 1 1 calc R . .
C27 C 0.5668(3) 0.3158(3) 0.34890(18) 0.0557(11) Uani 1 1 d . . .
C21 C 0.6352(3) 0.3293(3) 0.40050(18) 0.0559(10) Uani 1 1 d . . .
H21 H 0.6100 0.3889 0.4139 0.067 Uiso 1 1 calc R . .
O3 O 0.8423(2) -0.0250(2) 0.0648(2) 0.0795(9) Uani 1 1 d . . .
H3 H 0.9042 -0.0340 0.0761 0.095 Uiso 1 1 calc R . .
C25 C 0.4889(3) 0.2190(3) 0.2957(2) 0.0571(10) Uani 1 1 d . . .
O8 O 0.9753(2) 0.4608(2) 0.22464(18) 0.0827(10) Uani 1 1 d . . .
H8 H 0.9237 0.4999 0.2171 0.099 Uiso 1 1 calc R . .
C19 C 0.8349(3) 0.2478(3) 0.35713(18) 0.0544(10) Uani 1 1 d . . .
H19 H 0.8033 0.1977 0.3862 0.065 Uiso 1 1 calc R . .
O4 O 1.0519(2) -0.03699(19) 0.0872(2) 0.0792(10) Uani 1 1 d . . .
H4 H 1.0893 -0.0129 0.0446 0.095 Uiso 1 1 calc R . .
O5 O 1.2245(2) 0.0564(2) 0.06945(18) 0.0723(8) Uani 1 1 d . . .
H5 H 1.2661 0.0938 0.0668 0.087 Uiso 1 1 calc R . .
C18 C 0.7634(3) 0.3240(3) 0.35635(18) 0.0524(10) Uani 1 1 d . . .
C11 C 1.0371(3) 0.1039(3) 0.2602(2) 0.0599(11) Uani 1 1 d . . .
C22 C 0.5215(3) 0.3857(3) 0.30478(19) 0.0542(10) Uani 1 1 d . . .
C24 C 0.4455(3) 0.2901(3) 0.2521(2) 0.0587(11) Uani 1 1 d . A .
C26 C 0.5492(3) 0.2341(3) 0.3423(2) 0.0578(10) Uani 1 1 d . A .
H26 H 0.5803 0.1862 0.3714 0.069 Uiso 1 1 calc R . .
C15 C 0.9954(3) 0.3135(3) 0.2721(2) 0.0601(11) Uani 1 1 d . . .
C16 C 0.9262(3) 0.3909(3) 0.2701(2) 0.0623(11) Uani 1 1 d . . .
C9 C 1.1343(3) 0.0579(3) 0.1360(3) 0.0611(11) Uani 1 1 d . . .
C17 C 0.8114(3) 0.3970(3) 0.3133(2) 0.0593(11) Uani 1 1 d . . .
C2 C 0.6608(3) 0.0526(3) 0.1038(3) 0.0609(10) Uani 1 1 d . . .
C20 C 0.9518(3) 0.2403(3) 0.31726(19) 0.0566(10) Uani 1 1 d . . .
C12 C 0.9542(3) 0.0518(3) 0.2674(3) 0.0648(12) Uani 1 1 d . . .
H15 H 0.8923 0.0490 0.3133 0.078 Uiso 1 1 calc R . .
C10 C 1.1278(3) 0.1066(3) 0.1922(2) 0.0581(10) Uani 1 1 d . . .
C13 C 0.9565(3) 0.0034(3) 0.2113(3) 0.0678(12) Uani 1 1 d . . .
C1 C 0.5697(3) 0.0913(3) 0.1585(3) 0.0616(11) Uani 1 1 d . A .
C35 C 0.6110(3) 0.2674(3) 0.4766(2) 0.0682(12) Uani 1 1 d . . .
H35A H 0.5271 0.2689 0.4993 0.082 Uiso 1 1 calc R . .
H35B H 0.6421 0.2083 0.4651 0.082 Uiso 1 1 calc R . .
C14 C 1.0294(3) 0.1564(3) 0.3227(2) 0.0678(12) Uani 1 1 d . . .
H14 H 1.1078 0.1728 0.3115 0.081 Uiso 1 1 calc R . .
C8 C 1.0485(3) 0.0086(3) 0.1447(3) 0.0648(12) Uani 1 1 d . . .
C36 C 0.6607(3) 0.2869(4) 0.5353(2) 0.0813(15) Uani 1 1 d . . .
H36A H 0.7399 0.3003 0.5094 0.098 Uiso 1 1 calc R . .
H36B H 0.6643 0.2353 0.5737 0.098 Uiso 1 1 calc R . .
C6 C 0.5720(3) 0.0848(3) 0.2332(3) 0.0609(10) Uani 1 1 d . . .
C5 C 0.6686(3) 0.0392(3) 0.2515(3) 0.0649(11) Uani 1 1 d . A .
H20 H 0.6715 0.0345 0.3028 0.078 Uiso 1 1 calc R . .
C3 C 0.7556(3) 0.0094(2) 0.1243(3) 0.0653(12) Uani 1 1 d . A .
C28 C 0.4712(3) 0.1274(3) 0.2919(2) 0.0673(11) Uani 0.50 1 d P A 1
H28 H 0.4034 0.1327 0.2725 0.081 Uiso 0.50 1 calc PR A 1
C4 C 0.7603(3) 0.0004(3) 0.1988(3) 0.0692(13) Uani 1 1 d . . .
C32 C 1.0022(4) 0.1090(4) 0.4036(3) 0.0889(16) Uani 1 1 d . . .
H32A H 1.0546 0.0547 0.4040 0.107 Uiso 1 1 calc R . .
H32B H 0.9232 0.0940 0.4188 0.107 Uiso 1 1 calc R . .
C7 C 0.8633(3) -0.0521(3) 0.2220(3) 0.0824(15) Uani 0.50 1 d PD A 1
H13 H 0.8963 -0.0963 0.1864 0.099 Uiso 0.50 1 calc PR A 1
C38 C 0.4427(4) 0.0712(4) 0.3696(3) 0.0980(18) Uani 0.50 1 d P A 1
H38A H 0.4502 0.0112 0.3601 0.118 Uiso 0.50 1 calc PR A 1
H38B H 0.5018 0.0742 0.3944 0.118 Uiso 0.50 1 calc PR A 1
C37 C 0.5902(5) 0.3635(4) 0.5775(3) 0.0981(18) Uani 1 1 d . . .
H37A H 0.5748 0.4119 0.5396 0.147 Uiso 1 1 calc R . .
H37B H 0.6337 0.3808 0.6071 0.147 Uiso 1 1 calc R . .
H37C H 0.5176 0.3461 0.6123 0.147 Uiso 1 1 calc R . .
C33 C 1.0131(6) 0.1623(4) 0.4658(3) 0.111(2) Uani 1 1 d . . .
H33A H 1.0935 0.1736 0.4531 0.133 Uiso 1 1 calc R . .
H33B H 0.9649 0.2184 0.4631 0.133 Uiso 1 1 calc R . .
C39A C 0.3347(6) 0.0891(5) 0.4231(4) 0.076(2) Uani 0.60 1 d P A 1
H39A H 0.2748 0.0911 0.3977 0.091 Uiso 0.60 1 calc PR A 1
H39B H 0.3294 0.1467 0.4375 0.091 Uiso 0.60 1 calc PR A 1
C34 C 0.9769(7) 0.1153(5) 0.5476(5) 0.141(3) Uani 1 1 d . . .
H34A H 0.8990 0.1009 0.5594 0.211 Uiso 1 1 calc R . .
H34B H 0.9790 0.1524 0.5838 0.211 Uiso 1 1 calc R . .
H34C H 1.0294 0.0626 0.5520 0.211 Uiso 1 1 calc R . .
O16 O 0.2504(2) 0.41864(18) 0.13911(15) 0.0620(7) Uani 1 1 d . . .
H16 H 0.2990 0.4073 0.1636 0.074 Uiso 1 1 calc R . .
C69 C 0.2299(4) 0.5088(3) 0.1193(3) 0.0806(13) Uani 1 1 d . . .
H69A H 0.2064 0.5365 0.1660 0.121 Uiso 1 1 calc R . .
H69B H 0.1691 0.5223 0.0942 0.121 Uiso 1 1 calc R . .
H69C H 0.3000 0.5300 0.0842 0.121 Uiso 1 1 calc R . .
O18 O 0.3919(2) 0.1548(2) 0.01926(15) 0.0786(9) Uani 1 1 d . . .
H18 H 0.4427 0.1520 0.0419 0.094 Uiso 1 1 d . . .
C71 C 0.4461(6) 0.1414(5) -0.0580(3) 0.115(2) Uani 1 1 d U . .
H71A H 0.3928 0.1630 -0.0885 0.173 Uiso 1 1 calc R . .
H71B H 0.4695 0.0799 -0.0604 0.173 Uiso 1 1 calc R . .
H71C H 0.5137 0.1721 -0.0786 0.173 Uiso 1 1 calc R . .
O17 O 0.3739(3) 0.3282(3) 0.0191(2) 0.0946(10) Uani 1 1 d . . .
H17 H 0.3339 0.3526 0.0571 0.114 Uiso 1 1 calc R . .
C70 C 0.4849(5) 0.3553(5) -0.0069(5) 0.134(3) Uani 1 1 d . . .
H70A H 0.4779 0.4181 -0.0178 0.201 Uiso 1 1 calc R . .
H70B H 0.5295 0.3307 -0.0537 0.201 Uiso 1 1 calc R . .
H70C H 0.5236 0.3358 0.0331 0.201 Uiso 1 1 calc R . .
C39B C 0.3849(11) 0.0107(8) 0.3858(8) 0.086(4) Uani 0.40 1 d P A 2
H39C H 0.4304 -0.0349 0.3551 0.103 Uiso 0.40 1 calc PR A 2
H39D H 0.3165 0.0311 0.3678 0.103 Uiso 0.40 1 calc PR A 2
C40B C 0.3443(18) -0.0301(11) 0.4673(11) 0.115(6) Uani 0.40 1 d P A 2
H40A H 0.4087 -0.0439 0.4893 0.173 Uiso 0.40 1 calc PR A 2
H40B H 0.3128 -0.0829 0.4691 0.173 Uiso 0.40 1 calc PR A 2
H40C H 0.2849 0.0096 0.4971 0.173 Uiso 0.40 1 calc PR A 2
C40A C 0.3093(9) 0.0258(8) 0.4954(7) 0.112(4) Uani 0.60 1 d P A 1
H40D H 0.3095 -0.0310 0.4824 0.168 Uiso 0.60 1 calc PR A 1
H40E H 0.2340 0.0442 0.5296 0.168 Uiso 0.60 1 calc PR A 1
H40F H 0.3679 0.0231 0.5213 0.168 Uiso 0.60 1 calc PR A 1
O19 O 0.1663(8) 0.4261(6) 0.8517(5) 0.132(3) Uani 0.60 1 d PU B 1
H19A H 0.1760 0.4447 0.8039 0.158 Uiso 0.60 1 d P C 1
C72 C 0.2420(9) 0.4763(6) 0.8835(5) 0.100(3) Uani 0.60 1 d PU B 1
H72A H 0.1909 0.5124 0.9211 0.150 Uiso 0.60 1 calc PR B 1
H72B H 0.2889 0.5123 0.8405 0.150 Uiso 0.60 1 calc PR B 1
H72C H 0.2919 0.4343 0.9081 0.150 Uiso 0.60 1 calc PR B 1
O19A O 0.2438(8) 0.3917(9) 0.8548(6) 0.113(4) Uani 0.40 1 d PU D 2
H19B H 0.3043 0.4095 0.8532 0.136 Uiso 0.40 1 d P E 2
C72A C 0.2703(13) 0.3333(10) 0.7991(9) 0.097(4) Uani 0.40 1 d PU D 2
H72D H 0.3470 0.3391 0.7638 0.146 Uiso 0.40 1 calc PR D 2
H72E H 0.2142 0.3467 0.7701 0.146 Uiso 0.40 1 calc PR D 2
H72F H 0.2676 0.2743 0.8256 0.146 Uiso 0.40 1 calc PR D 2
C29 C 0.8329(11) -0.1004(8) 0.3046(6) 0.092(4) Uani 0.70 1 d PD A 1
H29A H 0.7962 -0.0585 0.3412 0.110 Uiso 0.70 1 calc PR A 1
H29B H 0.9041 -0.1292 0.3161 0.110 Uiso 0.70 1 calc PR A 1
C29A C 0.819(3) -0.120(2) 0.2856(18) 0.125(11) Uani 0.30 1 d PDU A 2
H29C H 0.7736 -0.0916 0.3311 0.150 Uiso 0.30 1 calc PR A 2
H29D H 0.8849 -0.1562 0.2989 0.150 Uiso 0.30 1 calc PR A 2
C30 C 0.7508(7) -0.1686(6) 0.3163(7) 0.101(4) Uani 0.70 1 d PD A 1
H30A H 0.6870 -0.1429 0.2947 0.122 Uiso 0.70 1 calc PR A 1
H30B H 0.7928 -0.2174 0.2886 0.122 Uiso 0.70 1 calc PR A 1
C30A C 0.743(2) -0.1796(18) 0.2714(15) 0.117(9) Uani 0.30 1 d PDU A 2
H30C H 0.6962 -0.1499 0.2377 0.140 Uiso 0.30 1 calc PR A 2
H30D H 0.7879 -0.2325 0.2515 0.140 Uiso 0.30 1 calc PR A 2
C31 C 0.7027(11) -0.2010(8) 0.4021(7) 0.151(6) Uani 0.70 1 d PD A 1
H31A H 0.7646 -0.2334 0.4217 0.226 Uiso 0.70 1 calc PR A 1
H31B H 0.6442 -0.2382 0.4090 0.226 Uiso 0.70 1 calc PR A 1
H31C H 0.6685 -0.1519 0.4303 0.226 Uiso 0.70 1 calc PR A 1
C31A C 0.673(2) -0.196(2) 0.3561(15) 0.131(9) Uani 0.30 1 d PDU A 2
H31D H 0.7251 -0.2178 0.3877 0.196 Uiso 0.30 1 calc PR A 2
H31E H 0.6211 -0.2379 0.3624 0.196 Uiso 0.30 1 calc PR A 2
H31F H 0.6290 -0.1419 0.3724 0.196 Uiso 0.30 1 calc PR A 2
C7A C 0.8633(3) -0.0521(3) 0.2220(3) 0.0824(15) Uani 0.50 1 d PD A 2
H7A H 0.8984 -0.0863 0.1783 0.099 Uiso 0.50 1 calc PR A 2
C28A C 0.4712(3) 0.1274(3) 0.2919(2) 0.0673(11) Uani 0.50 1 d P A 2
H28A H 0.4034 0.1327 0.2725 0.081 Uiso 0.50 1 calc PR A 2
C38A C 0.4427(4) 0.0712(4) 0.3696(3) 0.0980(18) Uani 0.50 1 d P A 2
H38C H 0.5168 0.0470 0.3792 0.118 Uiso 0.50 1 calc PR A 2
H38D H 0.4040 0.1106 0.4083 0.118 Uiso 0.50 1 calc PR A 2
H1 H 0.5064 0.1529 0.0901 0.027(2) Uiso 1 1 d 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
O13 C53 1.366(4) . ?
O13 C41 1.378(4) . ?
O15 C68 1.250(5) . ?
C48 C47 1.400(5) . ?
C48 C53 1.418(5) . ?
C48 C49 1.426(5) . ?
C53 C52 1.369(5) . ?
O14 C68 1.263(4) . ?
C47 C46 1.402(5) . ?
C47 C62 1.491(6) . ?
C46 C41 1.404(6) . ?
C46 C45 1.422(5) . ?
C41 C42 1.374(5) . ?
C50 C49 1.356(5) . ?
C50 C51 1.426(5) . ?
C50 H50 0.9500 . ?
C67 C66 1.394(6) . ?
C67 C62 1.412(5) . ?
C67 C68 1.489(6) . ?
N31 C51 1.355(5) . ?
N31 C60 1.451(5) . ?
N31 C58 1.571(8) . ?
C62 C63 1.388(6) . ?
C51 C52 1.418(5) . ?
C49 H49 0.9500 . ?
C45 C44 1.372(6) . ?
C45 H45 0.9500 . ?
C60 C61 1.520(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C52 H52 0.9500 . ?
C43 N57 1.375(6) . ?
C43 C42 1.414(6) . ?
C43 C44 1.420(7) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
N57 C56 1.470(8) . ?
N57 C54 1.475(7) . ?
C66 C65 1.374(6) . ?
C66 H66 0.9500 . ?
C63 C64 1.379(7) . ?
C63 H63 0.9500 . ?
C65 C64 1.389(7) . ?
C65 H65 0.9500 . ?
C54 C55 1.446(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56 C57 1.528(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C58 C59 1.356(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C64 H64 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O10 C22 1.379(5) . ?
O10 H10 0.8400 . ?
O11 C23 1.373(4) . ?
O11 H11 0.8400 . ?
O12 C24 1.362(4) . ?
O12 H12 0.8400 . ?
O6 C10 1.373(5) . ?
O6 H6 0.8400 . ?
O7 C15 1.381(4) . ?
O7 H7 0.8400 . ?
O1 C1 1.370(4) . ?
O1 H1 0.8628 . ?
O9 C17 1.377(5) . ?
O9 H9 0.8400 . ?
C23 C22 1.391(5) . ?
C23 C24 1.395(6) . ?
O2 C2 1.376(5) . ?
O2 H2 0.8400 . ?
C27 C26 1.392(6) . ?
C27 C22 1.404(5) . ?
C27 C21 1.524(5) . ?
C21 C18 1.540(4) . ?
C21 C35 1.544(5) . ?
C21 H21 1.0000 . ?
O3 C3 1.394(5) . ?
O3 H3 0.8400 . ?
C25 C26 1.379(6) . ?
C25 C24 1.399(5) . ?
C25 C28 1.533(6) . ?
O8 C16 1.376(5) . ?
O8 H8 0.8400 . ?
C19 C18 1.378(5) . ?
C19 C20 1.401(5) . ?
C19 H19 0.9500 . ?
O4 C8 1.381(6) . ?
O4 H4 0.8400 . ?
O5 C9 1.381(5) . ?
O5 H5 0.8400 . ?
C18 C17 1.397(6) . ?
C11 C12 1.393(6) . ?
C11 C10 1.401(5) . ?
C11 C14 1.518(6) . ?
C26 H26 0.9500 . ?
C15 C16 1.381(5) . ?
C15 C20 1.391(6) . ?
C16 C17 1.395(5) . ?
C9 C8 1.383(6) . ?
C9 C10 1.383(6) . ?
C2 C3 1.381(6) . ?
C2 C1 1.398(6) . ?
C20 C14 1.517(5) . ?
C12 C13 1.391(7) . ?
C12 H15 0.9500 . ?
C13 C8 1.394(6) . ?
C13 C7 1.519(6) . ?
C1 C6 1.375(6) . ?
C35 C36 1.506(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C14 C32 1.511(6) . ?
C14 H14 1.0000 . ?
C36 C37 1.556(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C6 C5 1.395(5) . ?
C6 C28 1.526(6) . ?
C5 C4 1.382(6) . ?
C5 H20 0.9500 . ?
C3 C4 1.378(7) . ?
C28 C38 1.523(7) . ?
C28 H28 1.0000 . ?
C4 C7 1.538(6) . ?
C32 C33 1.602(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C7 C29 1.543(10) . ?
C7 H13 1.0000 . ?
C38 C39A 1.413(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C33 C34 1.527(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C39A C40A 1.503(12) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O16 C69 1.419(5) . ?
O16 H16 0.8400 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O18 C71 1.414(5) . ?
O18 H18 0.8500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O17 C70 1.424(7) . ?
O17 H17 0.8400 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C39B C40B 1.49(2) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
O19 C72 1.627(13) . ?
O19 H19A 0.8576 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 H19B 1.3077 . ?
O19A C72A 1.438(19) . ?
O19A H19B 0.8377 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C29 C30 1.559(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29A C30A 1.553(18) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30 C31 1.534(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30A C31A 1.534(19) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 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
C53 O13 C41 120.3(3) . . ?
C47 C48 C53 119.7(3) . . ?
C47 C48 C49 125.0(3) . . ?
C53 C48 C49 115.3(3) . . ?
O13 C53 C52 115.5(3) . . ?
O13 C53 C48 120.4(3) . . ?
C52 C53 C48 124.1(3) . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 C62 120.0(3) . . ?
C46 C47 C62 120.7(3) . . ?
C47 C46 C41 119.9(3) . . ?
C47 C46 C45 124.4(4) . . ?
C41 C46 C45 115.7(4) . . ?
C42 C41 O13 115.0(4) . . ?
C42 C41 C46 124.5(4) . . ?
O13 C41 C46 120.5(3) . . ?
C49 C50 C51 121.6(3) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C66 C67 C62 118.5(4) . . ?
C66 C67 C68 118.8(3) . . ?
C62 C67 C68 122.7(4) . . ?
C51 N31 C60 122.6(3) . . ?
C51 N31 C58 120.6(3) . . ?
C60 N31 C58 116.3(3) . . ?
C63 C62 C67 119.0(4) . . ?
C63 C62 C47 116.9(3) . . ?
C67 C62 C47 124.0(4) . . ?
O15 C68 O14 122.0(4) . . ?
O15 C68 C67 119.3(3) . . ?
O14 C68 C67 118.7(4) . . ?
N31 C51 C52 121.0(4) . . ?
N31 C51 C50 121.3(3) . . ?
C52 C51 C50 117.7(3) . . ?
C50 C49 C48 121.9(3) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
N31 C60 C61 113.1(4) . . ?
N31 C60 H60A 109.0 . . ?
C61 C60 H60A 109.0 . . ?
N31 C60 H60B 109.0 . . ?
C61 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C53 C52 C51 119.3(4) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
N57 C43 C42 121.0(5) . . ?
N57 C43 C44 121.5(4) . . ?
C42 C43 C44 117.5(4) . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C45 C44 C43 122.0(4) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C43 N57 C56 121.0(4) . . ?
C43 N57 C54 121.6(5) . . ?
C56 N57 C54 117.2(4) . . ?
C65 C66 C67 121.7(4) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C64 C63 C62 121.6(4) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C66 C65 C64 119.6(5) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C55 C54 N57 109.1(5) . . ?
C55 C54 H54A 109.9 . . ?
N57 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
N57 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
N57 C56 C57 115.5(6) . . ?
N57 C56 H56A 108.4 . . ?
C57 C56 H56A 108.4 . . ?
N57 C56 H56B 108.4 . . ?
C57 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C58 N31 107.2(9) . . ?
C59 C58 H58A 110.3 . . ?
N31 C58 H58A 110.3 . . ?
C59 C58 H58B 110.3 . . ?
N31 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?
C63 C64 C65 119.6(5) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C22 O10 H10 109.5 . . ?
C23 O11 H11 109.5 . . ?
C24 O12 H12 109.5 . . ?
C10 O6 H6 109.5 . . ?
C15 O7 H7 109.5 . . ?
C1 O1 H1 101.5 . . ?
C17 O9 H9 109.5 . . ?
O11 C23 C22 123.3(4) . . ?
O11 C23 C24 117.2(3) . . ?
C22 C23 C24 119.4(3) . . ?
C2 O2 H2 109.5 . . ?
C26 C27 C22 117.5(4) . . ?
C26 C27 C21 121.6(3) . . ?
C22 C27 C21 120.8(4) . . ?
C27 C21 C18 110.2(3) . . ?
C27 C21 C35 112.2(3) . . ?
C18 C21 C35 112.4(3) . . ?
C27 C21 H21 107.2 . . ?
C18 C21 H21 107.2 . . ?
C35 C21 H21 107.2 . . ?
C3 O3 H3 109.5 . . ?
C26 C25 C24 117.6(4) . . ?
C26 C25 C28 120.8(4) . . ?
C24 C25 C28 121.7(4) . . ?
C16 O8 H8 109.5 . . ?
C18 C19 C20 123.4(4) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C8 O4 H4 109.5 . . ?
C9 O5 H5 109.5 . . ?
C19 C18 C17 117.5(3) . . ?
C19 C18 C21 121.8(4) . . ?
C17 C18 C21 120.7(3) . . ?
C12 C11 C10 117.0(4) . . ?
C12 C11 C14 121.8(4) . . ?
C10 C11 C14 121.2(4) . . ?
O10 C22 C23 122.0(3) . . ?
O10 C22 C27 117.1(3) . . ?
C23 C22 C27 120.8(4) . . ?
O12 C24 C23 115.6(3) . . ?
O12 C24 C25 123.2(4) . . ?
C23 C24 C25 121.2(4) . . ?
C25 C26 C27 123.5(4) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C16 C15 O7 121.1(4) . . ?
C16 C15 C20 120.6(3) . . ?
O7 C15 C20 118.4(3) . . ?
O8 C16 C15 117.5(3) . . ?
O8 C16 C17 122.1(4) . . ?
C15 C16 C17 120.5(4) . . ?
O5 C9 C8 117.2(4) . . ?
O5 C9 C10 122.3(3) . . ?
C8 C9 C10 120.4(4) . . ?
O9 C17 C16 115.1(4) . . ?
O9 C17 C18 124.5(3) . . ?
C16 C17 C18 120.4(4) . . ?
O2 C2 C3 123.8(4) . . ?
O2 C2 C1 116.5(4) . . ?
C3 C2 C1 119.7(5) . . ?
C15 C20 C19 117.5(3) . . ?
C15 C20 C14 120.5(3) . . ?
C19 C20 C14 122.0(4) . . ?
C13 C12 C11 123.9(4) . . ?
C13 C12 H15 118.0 . . ?
C11 C12 H15 118.0 . . ?
O6 C10 C9 115.5(3) . . ?
O6 C10 C11 124.0(4) . . ?
C9 C10 C11 120.6(4) . . ?
C12 C13 C8 116.7(4) . . ?
C12 C13 C7 121.7(4) . . ?
C8 C13 C7 121.6(5) . . ?
O1 C1 C6 119.2(3) . . ?
O1 C1 C2 120.1(4) . . ?
C6 C1 C2 120.7(4) . . ?
C36 C35 C21 114.6(4) . . ?
C36 C35 H35A 108.6 . . ?
C21 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C21 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C32 C14 C20 112.0(3) . . ?
C32 C14 C11 115.6(4) . . ?
C20 C14 C11 111.9(3) . . ?
C32 C14 H14 105.5 . . ?
C20 C14 H14 105.5 . . ?
C11 C14 H14 105.5 . . ?
O4 C8 C9 120.7(4) . . ?
O4 C8 C13 118.1(4) . . ?
C9 C8 C13 121.3(5) . . ?
C35 C36 C37 112.9(4) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C1 C6 C5 117.5(4) . . ?
C1 C6 C28 119.6(3) . . ?
C5 C6 C28 122.9(4) . . ?
C4 C5 C6 123.3(5) . . ?
C4 C5 H20 118.3 . . ?
C6 C5 H20 118.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 O3 123.8(4) . . ?
C2 C3 O3 114.9(5) . . ?
C38 C28 C6 111.8(4) . . ?
C38 C28 C25 114.0(4) . . ?
C6 C28 C25 111.3(3) . . ?
C38 C28 H28 106.4 . . ?
C6 C28 H28 106.4 . . ?
C25 C28 H28 106.4 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C7 120.9(4) . . ?
C5 C4 C7 121.7(5) . . ?
C14 C32 C33 113.8(5) . . ?
C14 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C14 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C13 C7 C4 111.5(3) . . ?
C13 C7 C29 109.5(5) . . ?
C4 C7 C29 114.2(6) . . ?
C13 C7 H13 107.1 . . ?
C4 C7 H13 107.1 . . ?
C29 C7 H13 107.1 . . ?
C39A C38 C28 118.6(5) . . ?
C39A C38 H38A 107.7 . . ?
C28 C38 H38A 107.7 . . ?
C39A C38 H38B 107.7 . . ?
C28 C38 H38B 107.7 . . ?
H38A C38 H38B 107.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C33 C32 112.5(6) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C38 C39A C40A 115.2(7) . . ?
C38 C39A H39A 108.5 . . ?
C40A C39A H39A 108.5 . . ?
C38 C39A H39B 108.5 . . ?
C40A C39A H39B 108.5 . . ?
H39A C39A H39B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C69 O16 H16 109.5 . . ?
O16 C69 H69A 109.5 . . ?
O16 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O16 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 O18 H18 109.0 . . ?
O18 C71 H71A 109.5 . . ?
O18 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O18 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 O17 H17 109.5 . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C40B C39B H39C 107.4 . . ?
C40B C39B H39D 107.4 . . ?
H39C C39B H39D 106.9 . . ?
C39B C40B H40A 109.5 . . ?
C39B C40B H40B 109.5 . . ?
H40A C40B H40B 109.5 . . ?
C39B C40B H40C 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C72 O19 H19A 108.4 . . ?
O19 C72 H19B 69.6 . . ?
H72A C72 H19B 161.4 . . ?
H72B C72 H19B 87.7 . . ?
H72C C72 H19B 56.0 . . ?
C72A O19A H19B 108.7 . . ?
O19A C72A H72D 109.5 . . ?
O19A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
O19A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C7 C29 C30 112.4(8) . . ?
C7 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C7 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C30A C29A H29C 108.0 . . ?
C30A C29A H29D 108.0 . . ?
H29C C29A H29D 107.2 . . ?
C31 C30 C29 110.5(9) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31A C30A C29A 94(2) . . ?
C31A C30A H30C 112.8 . . ?
C29A C30A H30C 112.8 . . ?
C31A C30A H30D 112.8 . . ?
C29A C30A H30D 112.8 . . ?
H30C C30A H30D 110.3 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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
C41 O13 C53 C52 176.9(3) . . . . ?
C41 O13 C53 C48 -4.0(5) . . . . ?
C47 C48 C53 O13 2.7(5) . . . . ?
C49 C48 C53 O13 -178.0(3) . . . . ?
C47 C48 C53 C52 -178.3(3) . . . . ?
C49 C48 C53 C52 1.1(5) . . . . ?
C53 C48 C47 C46 1.4(5) . . . . ?
C49 C48 C47 C46 -177.9(3) . . . . ?
C53 C48 C47 C62 175.0(3) . . . . ?
C49 C48 C47 C62 -4.3(5) . . . . ?
C48 C47 C46 C41 -4.2(5) . . . . ?
C62 C47 C46 C41 -177.7(3) . . . . ?
C48 C47 C46 C45 176.8(3) . . . . ?
C62 C47 C46 C45 3.2(5) . . . . ?
C53 O13 C41 C42 -177.8(3) . . . . ?
C53 O13 C41 C46 1.1(5) . . . . ?
C47 C46 C41 C42 -178.1(3) . . . . ?
C45 C46 C41 C42 1.0(5) . . . . ?
C47 C46 C41 O13 3.0(5) . . . . ?
C45 C46 C41 O13 -177.9(3) . . . . ?
C66 C67 C62 C63 -0.7(5) . . . . ?
C68 C67 C62 C63 179.2(4) . . . . ?
C66 C67 C62 C47 -179.3(3) . . . . ?
C68 C67 C62 C47 0.5(5) . . . . ?
C48 C47 C62 C63 -80.2(5) . . . . ?
C46 C47 C62 C63 93.3(4) . . . . ?
C48 C47 C62 C67 98.5(4) . . . . ?
C46 C47 C62 C67 -88.0(4) . . . . ?
C66 C67 C68 O15 -168.8(3) . . . . ?
C62 C67 C68 O15 11.4(5) . . . . ?
C66 C67 C68 O14 10.9(5) . . . . ?
C62 C67 C68 O14 -168.9(3) . . . . ?
C60 N31 C51 C52 -178.2(4) . . . . ?
C58 N31 C51 C52 -6.7(6) . . . . ?
C60 N31 C51 C50 1.0(6) . . . . ?
C58 N31 C51 C50 172.5(5) . . . . ?
C49 C50 C51 N31 -176.4(3) . . . . ?
C49 C50 C51 C52 2.8(5) . . . . ?
C51 C50 C49 C48 -1.2(5) . . . . ?
C47 C48 C49 C50 178.6(3) . . . . ?
C53 C48 C49 C50 -0.8(5) . . . . ?
C47 C46 C45 C44 179.2(4) . . . . ?
C41 C46 C45 C44 0.2(5) . . . . ?
C51 N31 C60 C61 -83.6(5) . . . . ?
C58 N31 C60 C61 104.5(5) . . . . ?
O13 C53 C52 C51 179.6(3) . . . . ?
C48 C53 C52 C51 0.5(6) . . . . ?
N31 C51 C52 C53 176.8(4) . . . . ?
C50 C51 C52 C53 -2.4(5) . . . . ?
O13 C41 C42 C43 178.2(3) . . . . ?
C46 C41 C42 C43 -0.7(6) . . . . ?
N57 C43 C42 C41 177.8(4) . . . . ?
C44 C43 C42 C41 -0.7(6) . . . . ?
C46 C45 C44 C43 -1.6(6) . . . . ?
N57 C43 C44 C45 -176.7(4) . . . . ?
C42 C43 C44 C45 1.8(6) . . . . ?
C42 C43 N57 C56 -1.5(7) . . . . ?
C44 C43 N57 C56 177.0(4) . . . . ?
C42 C43 N57 C54 172.8(4) . . . . ?
C44 C43 N57 C54 -8.7(7) . . . . ?
C62 C67 C66 C65 0.8(6) . . . . ?
C68 C67 C66 C65 -179.0(4) . . . . ?
C67 C62 C63 C64 0.2(7) . . . . ?
C47 C62 C63 C64 179.0(4) . . . . ?
C67 C66 C65 C64 -0.5(7) . . . . ?
C43 N57 C54 C55 -77.6(7) . . . . ?
C56 N57 C54 C55 97.0(7) . . . . ?
C43 N57 C56 C57 81.0(6) . . . . ?
C54 N57 C56 C57 -93.5(5) . . . . ?
C51 N31 C58 C59 93.5(6) . . . . ?
C60 N31 C58 C59 -94.4(5) . . . . ?
C62 C63 C64 C65 0.1(8) . . . . ?
C66 C65 C64 C63 0.0(7) . . . . ?
C26 C27 C21 C18 87.1(4) . . . . ?
C22 C27 C21 C18 -91.4(4) . . . . ?
C26 C27 C21 C35 -39.0(4) . . . . ?
C22 C27 C21 C35 142.5(3) . . . . ?
C20 C19 C18 C17 0.0(5) . . . . ?
C20 C19 C18 C21 179.5(3) . . . . ?
C27 C21 C18 C19 -91.2(4) . . . . ?
C35 C21 C18 C19 34.8(5) . . . . ?
C27 C21 C18 C17 88.4(5) . . . . ?
C35 C21 C18 C17 -145.7(4) . . . . ?
O11 C23 C22 O10 2.1(5) . . . . ?
C24 C23 C22 O10 179.5(3) . . . . ?
O11 C23 C22 C27 -179.4(3) . . . . ?
C24 C23 C22 C27 -2.0(5) . . . . ?
C26 C27 C22 O10 179.7(3) . . . . ?
C21 C27 C22 O10 -1.7(5) . . . . ?
C26 C27 C22 C23 1.2(5) . . . . ?
C21 C27 C22 C23 179.7(3) . . . . ?
O11 C23 C24 O12 -2.0(5) . . . . ?
C22 C23 C24 O12 -179.6(3) . . . . ?
O11 C23 C24 C25 180.0(3) . . . . ?
C22 C23 C24 C25 2.5(5) . . . . ?
C26 C25 C24 O12 -179.8(3) . . . . ?
C28 C25 C24 O12 0.5(5) . . . . ?
C26 C25 C24 C23 -2.0(5) . . . . ?
C28 C25 C24 C23 178.3(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C28 C25 C26 C27 -179.2(3) . . . . ?
C22 C27 C26 C25 -0.8(5) . . . . ?
C21 C27 C26 C25 -179.3(3) . . . . ?
O7 C15 C16 O8 -1.1(6) . . . . ?
C20 C15 C16 O8 179.4(4) . . . . ?
O7 C15 C16 C17 179.5(4) . . . . ?
C20 C15 C16 C17 0.0(6) . . . . ?
O8 C16 C17 O9 -3.8(6) . . . . ?
C15 C16 C17 O9 175.6(4) . . . . ?
O8 C16 C17 C18 177.4(4) . . . . ?
C15 C16 C17 C18 -3.1(6) . . . . ?
C19 C18 C17 O9 -175.5(3) . . . . ?
C21 C18 C17 O9 4.9(6) . . . . ?
C19 C18 C17 C16 3.1(5) . . . . ?
C21 C18 C17 C16 -176.5(3) . . . . ?
C16 C15 C20 C19 3.0(6) . . . . ?
O7 C15 C20 C19 -176.5(3) . . . . ?
C16 C15 C20 C14 -176.7(4) . . . . ?
O7 C15 C20 C14 3.8(6) . . . . ?
C18 C19 C20 C15 -3.0(6) . . . . ?
C18 C19 C20 C14 176.7(4) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C14 C11 C12 C13 179.1(3) . . . . ?
O5 C9 C10 O6 1.1(5) . . . . ?
C8 C9 C10 O6 -178.5(3) . . . . ?
O5 C9 C10 C11 -177.6(3) . . . . ?
C8 C9 C10 C11 2.9(5) . . . . ?
C12 C11 C10 O6 -179.7(3) . . . . ?
C14 C11 C10 O6 0.9(5) . . . . ?
C12 C11 C10 C9 -1.2(5) . . . . ?
C14 C11 C10 C9 179.4(3) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C11 C12 C13 C7 -179.7(3) . . . . ?
O2 C2 C1 O1 0.7(5) . . . . ?
C3 C2 C1 O1 178.6(4) . . . . ?
O2 C2 C1 C6 -179.6(4) . . . . ?
C3 C2 C1 C6 -1.8(6) . . . . ?
C27 C21 C35 C36 -170.5(3) . . . . ?
C18 C21 C35 C36 64.6(5) . . . . ?
C15 C20 C14 C32 139.8(4) . . . . ?
C19 C20 C14 C32 -40.0(6) . . . . ?
C15 C20 C14 C11 -88.6(5) . . . . ?
C19 C20 C14 C11 91.7(4) . . . . ?
C12 C11 C14 C32 47.1(5) . . . . ?
C10 C11 C14 C32 -133.5(4) . . . . ?
C12 C11 C14 C20 -82.6(4) . . . . ?
C10 C11 C14 C20 96.8(4) . . . . ?
O5 C9 C8 O4 -2.7(5) . . . . ?
C10 C9 C8 O4 176.9(3) . . . . ?
O5 C9 C8 C13 177.4(3) . . . . ?
C10 C9 C8 C13 -3.1(6) . . . . ?
C12 C13 C8 O4 -178.4(3) . . . . ?
C7 C13 C8 O4 1.4(5) . . . . ?
C12 C13 C8 C9 1.5(5) . . . . ?
C7 C13 C8 C9 -178.6(3) . . . . ?
C21 C35 C36 C37 77.4(5) . . . . ?
O1 C1 C6 C5 -179.8(3) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
O1 C1 C6 C28 -0.1(6) . . . . ?
C2 C1 C6 C28 -179.8(4) . . . . ?
C1 C6 C5 C4 -0.4(6) . . . . ?
C28 C6 C5 C4 180.0(4) . . . . ?
O2 C2 C3 C4 -179.4(4) . . . . ?
C1 C2 C3 C4 2.9(6) . . . . ?
O2 C2 C3 O3 -0.9(6) . . . . ?
C1 C2 C3 O3 -178.6(3) . . . . ?
C1 C6 C28 C38 139.9(4) . . . . ?
C5 C6 C28 C38 -40.4(6) . . . . ?
C1 C6 C28 C25 -91.3(4) . . . . ?
C5 C6 C28 C25 88.4(5) . . . . ?
C26 C25 C28 C38 41.8(5) . . . . ?
C24 C25 C28 C38 -138.6(4) . . . . ?
C26 C25 C28 C6 -85.9(4) . . . . ?
C24 C25 C28 C6 93.7(4) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
O3 C3 C4 C5 179.0(3) . . . . ?
C2 C3 C4 C7 176.5(4) . . . . ?
O3 C3 C4 C7 -1.8(6) . . . . ?
C6 C5 C4 C3 1.4(6) . . . . ?
C6 C5 C4 C7 -177.8(4) . . . . ?
C20 C14 C32 C33 -58.9(5) . . . . ?
C11 C14 C32 C33 171.4(4) . . . . ?
C12 C13 C7 C4 84.5(5) . . . . ?
C8 C13 C7 C4 -95.3(5) . . . . ?
C12 C13 C7 C29 -42.8(8) . . . . ?
C8 C13 C7 C29 137.4(7) . . . . ?
C3 C4 C7 C13 89.2(6) . . . . ?
C5 C4 C7 C13 -91.6(5) . . . . ?
C3 C4 C7 C29 -146.0(7) . . . . ?
C5 C4 C7 C29 33.2(8) . . . . ?
C6 C28 C38 C39A -162.6(6) . . . . ?
C25 C28 C38 C39A 70.1(7) . . . . ?
C14 C32 C33 C34 175.9(5) . . . . ?
C28 C38 C39A C40A 174.6(8) . . . . ?
C13 C7 C29 C30 -171.7(8) . . . . ?
C4 C7 C29 C30 62.5(12) . . . . ?
C7 C29 C30 C31 -167.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_2cp52a
_database_code_depnum_ccdc_archive 'CCDC 1012605'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'C-propylpyrogallol[4]arene with rhodamine B'
_chemical_formula_moiety         
'C40 H48 O12, C28 H30 O3 N2, 2.5(H2 O), 0.5(C2 H3 N1)'
_chemical_formula_sum            'C69 H84.50 N2.50 O17.50'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1228.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_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                   33.339(11)
_cell_length_b                   12.549(4)
_cell_length_c                   31.947(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.020(5)
_cell_angle_gamma                90.00
_cell_volume                     12909(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5443
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      19.4
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5248
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            41181
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         20.97
_reflns_number_total             6755
_reflns_number_gt                4389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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. There is minor residual electron
 density near a disordered water that is disorder not modeled. There are 2.5 lone
 oxygen atoms that are waters. The hydrogens were not calculated or modeled
 for these waters but were included in the molecular formula.
;

_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)+(0.1673P)²+43.0628P] 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         6755
_refine_ls_number_parameters     839
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2875
_refine_ls_wR_factor_gt          0.2358
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_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
O13 O 0.64465(13) 0.4180(3) 0.68251(14) 0.0525(12) Uani 1 1 d . . .
O9 O 0.42487(16) 0.0888(4) 0.56023(17) 0.0743(14) Uani 1 1 d . . .
H2 H 0.4462 0.0958 0.5809 0.089 Uiso 1 1 calc R . .
O1 O 0.39534(17) 0.4856(4) 0.73969(16) 0.0772(15) Uani 1 1 d . . .
H3 H 0.4175 0.4538 0.7398 0.093 Uiso 1 1 calc R . .
O12 O 0.37117(17) 0.2725(4) 0.73686(17) 0.0768(15) Uani 1 1 d . . .
H4 H 0.3800 0.2178 0.7516 0.092 Uiso 1 1 d . . .
O14 O 0.60564(17) 0.0999(4) 0.69566(17) 0.0793(15) Uani 1 1 d . . .
O8 O 0.48045(17) 0.1957(4) 0.52769(16) 0.0761(15) Uani 1 1 d . . .
H6 H 0.4804 0.1322 0.5385 0.091 Uiso 1 1 d . . .
N2 N 0.78875(16) 0.3513(4) 0.73114(17) 0.0542(14) Uani 1 1 d . . .
C52 C 0.66992(19) 0.2505(5) 0.6629(2) 0.0454(16) Uani 1 1 d . . .
C57 C 0.67664(19) 0.3484(5) 0.6843(2) 0.0469(16) Uani 1 1 d . . .
C50 C 0.59763(19) 0.2972(5) 0.6353(2) 0.0474(16) Uani 1 1 d . . .
O4 O 0.42233(18) 0.8519(4) 0.57816(19) 0.0862(17) Uani 1 1 d . . .
H11 H 0.4327 0.8367 0.6043 0.103 Uiso 1 1 d . . .
C56 C 0.7148(2) 0.3830(5) 0.7071(2) 0.0515(17) Uani 1 1 d . . .
H12 H 0.7177 0.4507 0.7208 0.062 Uiso 1 1 calc R . .
N1 N 0.50340(16) 0.5185(4) 0.63452(18) 0.0571(15) Uani 1 1 d . . .
C51 C 0.6297(2) 0.2257(5) 0.6378(2) 0.0517(17) Uani 1 1 d . . .
O3 O 0.41656(15) 0.7834(4) 0.65733(17) 0.0767(15) Uani 1 1 d . . .
H15 H 0.4224 0.8180 0.6806 0.092 Uiso 1 1 d . . .
C22 C 0.3760(2) 0.1303(5) 0.6388(3) 0.0611(19) Uani 1 1 d . . .
C45 C 0.60537(19) 0.3944(5) 0.6583(2) 0.0476(17) Uani 1 1 d . . .
C6 C 0.3473(2) 0.5147(5) 0.6695(2) 0.0506(17) Uani 1 1 d . . .
O10 O 0.39348(18) 0.0354(4) 0.63032(18) 0.0869(17) Uani 1 1 d . . .
H19 H 0.4173 0.0289 0.6474 0.104 Uiso 1 1 d . . .
C1 C 0.3821(2) 0.5432(6) 0.7019(2) 0.0571(18) Uani 1 1 d . . .
C13 C 0.3756(3) 0.7032(6) 0.5571(2) 0.065(2) Uani 1 1 d . . .
C49 C 0.5560(2) 0.2803(5) 0.6107(2) 0.0522(17) Uani 1 1 d . . .
H22 H 0.5494 0.2169 0.5941 0.063 Uiso 1 1 calc R . .
O11 O 0.4042(2) 0.0931(5) 0.7139(2) 0.0975(19) Uani 1 1 d . . .
H23 H 0.4249 0.1265 0.7286 0.117 Uiso 1 1 calc R . .
C46 C 0.57557(19) 0.4678(5) 0.6586(2) 0.0499(17) Uani 1 1 d . . .
H24 H 0.5823 0.5318 0.6748 0.060 Uiso 1 1 calc R . .
C54 C 0.7430(2) 0.2165(5) 0.6903(2) 0.0546(18) Uani 1 1 d . . .
H25 H 0.7658 0.1690 0.6931 0.066 Uiso 1 1 calc R . .
C48 C 0.5259(2) 0.3516(5) 0.6103(2) 0.0516(17) Uani 1 1 d . . .
H26 H 0.4985 0.3375 0.5935 0.062 Uiso 1 1 calc R . .
C3 C 0.3934(2) 0.6958(5) 0.6616(2) 0.0518(17) Uani 1 1 d . . .
O7 O 0.4597(2) 0.3843(4) 0.4869(2) 0.101(2) Uani 1 1 d . . .
H28 H 0.4800 0.3432 0.4888 0.122 Uiso 1 1 calc R . .
C47 C 0.5343(2) 0.4479(5) 0.6345(2) 0.0519(17) Uani 1 1 d . . .
C55 C 0.7500(2) 0.3178(5) 0.7103(2) 0.0506(17) Uani 1 1 d . . .
C5 C 0.3373(2) 0.5783(5) 0.6326(2) 0.0512(17) Uani 1 1 d . . .
H31 H 0.3142 0.5590 0.6095 0.061 Uiso 1 1 calc R . .
C38 C 0.2770(2) 0.4262(5) 0.6507(2) 0.065(2) Uani 1 1 d . . .
H32A H 0.2746 0.4286 0.6192 0.078 Uiso 1 1 calc R . .
H32B H 0.2663 0.4946 0.6589 0.078 Uiso 1 1 calc R . .
C53 C 0.7047(2) 0.1857(5) 0.6672(2) 0.0543(18) Uani 1 1 d . . .
H33 H 0.7015 0.1179 0.6536 0.065 Uiso 1 1 calc R . .
O2 O 0.43830(18) 0.6569(4) 0.73210(18) 0.0858(16) Uani 1 1 d . . .
H34 H 0.4471 0.7183 0.7290 0.103 Uiso 1 1 calc R . .
C16 C 0.4417(2) 0.2394(6) 0.5239(2) 0.062(2) Uani 1 1 d . . .
C2 C 0.4049(2) 0.6340(5) 0.6979(2) 0.0568(18) Uani 1 1 d . . .
C25 C 0.3416(2) 0.3164(5) 0.6621(2) 0.0547(18) Uani 1 1 d . . .
C4 C 0.3599(2) 0.6691(5) 0.6282(2) 0.0537(18) Uani 1 1 d . . .
C28 C 0.3224(2) 0.4163(5) 0.6746(2) 0.0549(18) Uani 1 1 d . . .
H40 H 0.3237 0.4100 0.7062 0.066 Uiso 1 1 calc R . .
C42 C 0.4614(2) 0.5030(5) 0.6074(3) 0.066(2) Uani 1 1 d . . .
H41A H 0.4629 0.4739 0.5790 0.079 Uiso 1 1 calc R . .
H41B H 0.4473 0.5730 0.6021 0.079 Uiso 1 1 calc R . .
C26 C 0.3366(2) 0.2861(5) 0.6191(2) 0.0560(18) Uani 1 1 d . . .
H42 H 0.3212 0.3317 0.5969 0.067 Uiso 1 1 calc R . .
C62 C 0.62163(19) 0.1239(6) 0.6124(3) 0.062(2) Uani 1 1 d . . .
O6 O 0.4527(3) 0.5989(5) 0.4813(3) 0.147(3) Uani 1 1 d . . .
H6A H 0.4540 0.5321 0.4825 0.177 Uiso 1 1 calc R . .
C27 C 0.3529(2) 0.1928(5) 0.6068(2) 0.0597(19) Uani 1 1 d . . .
C17 C 0.4137(2) 0.1854(5) 0.5414(2) 0.0594(19) Uani 1 1 d . . .
C60 C 0.7958(2) 0.4566(5) 0.7519(2) 0.063(2) Uani 1 1 d . . .
H47A H 0.8216 0.4541 0.7757 0.076 Uiso 1 1 calc R . .
H47B H 0.7726 0.4727 0.7650 0.076 Uiso 1 1 calc R . .
C58 C 0.8260(2) 0.2872(6) 0.7318(2) 0.066(2) Uani 1 1 d . . .
H48A H 0.8498 0.3355 0.7333 0.079 Uiso 1 1 calc R . .
H48B H 0.8211 0.2463 0.7044 0.079 Uiso 1 1 calc R . .
O5 O 0.4704(3) 0.7802(5) 0.5275(3) 0.139(3) Uani 1 1 d . . .
H49 H 0.4747 0.7736 0.5029 0.166 Uiso 1 1 calc R . .
C24 C 0.3648(2) 0.2492(6) 0.6930(2) 0.065(2) Uani 1 1 d . . .
C67 C 0.6087(2) 0.0296(6) 0.6283(3) 0.067(2) Uani 1 1 d . . .
C7 C 0.3488(2) 0.7367(6) 0.5868(2) 0.063(2) Uani 1 1 d . . .
H52 H 0.3569 0.8115 0.5959 0.076 Uiso 1 1 calc R . .
C20 C 0.3911(3) 0.3787(6) 0.4990(2) 0.074(2) Uani 1 1 d . . .
C18 C 0.3748(2) 0.2267(6) 0.5385(2) 0.0611(19) Uani 1 1 d . . .
C8 C 0.4109(3) 0.7607(6) 0.5551(3) 0.075(2) Uani 1 1 d . . .
C12 C 0.3657(3) 0.6134(6) 0.5311(2) 0.069(2) Uani 1 1 d . . .
H56 H 0.3411 0.5753 0.5313 0.083 Uiso 1 1 calc R . .
C41 C 0.4358(2) 0.4293(6) 0.6270(3) 0.083(3) Uani 1 1 d . . .
H57A H 0.4478 0.3575 0.6293 0.124 Uiso 1 1 calc R . .
H57B H 0.4073 0.4271 0.6086 0.124 Uiso 1 1 calc R . .
H57C H 0.4357 0.4550 0.6559 0.124 Uiso 1 1 calc R . .
C39 C 0.2497(2) 0.3363(6) 0.6597(3) 0.076(2) Uani 1 1 d . . .
H58A H 0.2526 0.3316 0.6913 0.091 Uiso 1 1 calc R . .
H58B H 0.2592 0.2679 0.6501 0.091 Uiso 1 1 calc R . .
C21 C 0.3450(2) 0.1625(6) 0.5583(2) 0.072(2) Uani 1 1 d . . .
H59 H 0.3531 0.0859 0.5575 0.087 Uiso 1 1 calc R . .
O15 O 0.5930(2) -0.0719(5) 0.6840(2) 0.117(2) Uani 1 1 d . . .
C11 C 0.3904(3) 0.5759(7) 0.5044(3) 0.086(3) Uani 1 1 d . . .
C63 C 0.6260(2) 0.1278(7) 0.5701(3) 0.083(2) Uani 1 1 d . . .
H62 H 0.6348 0.1919 0.5593 0.100 Uiso 1 1 calc R . .
C68 C 0.6026(2) 0.0246(7) 0.6715(3) 0.075(2) Uani 1 1 d . . .
C19 C 0.3647(3) 0.3211(6) 0.5174(2) 0.072(2) Uani 1 1 d . . .
H64 H 0.3377 0.3492 0.5151 0.087 Uiso 1 1 calc R . .
C23 C 0.3825(2) 0.1564(6) 0.6816(3) 0.071(2) Uani 1 1 d . . .
C43 C 0.5106(2) 0.6144(6) 0.6618(3) 0.083(3) Uani 1 1 d . . .
H66A H 0.5319 0.5988 0.6890 0.099 Uiso 1 1 calc R . .
H66B H 0.4846 0.6341 0.6693 0.099 Uiso 1 1 calc R . .
C40 C 0.2041(2) 0.3536(7) 0.6363(3) 0.090(3) Uani 1 1 d . . .
H67A H 0.1940 0.4184 0.6473 0.135 Uiso 1 1 calc R . .
H67B H 0.1877 0.2924 0.6414 0.135 Uiso 1 1 calc R . .
H67C H 0.2013 0.3611 0.6051 0.135 Uiso 1 1 calc R . .
C15 C 0.4302(3) 0.3341(7) 0.5033(2) 0.074(2) Uani 1 1 d . . .
C9 C 0.4349(3) 0.7264(7) 0.5286(3) 0.095(3) Uani 1 1 d . . .
C14 C 0.3783(4) 0.4818(7) 0.4754(3) 0.100(3) Uani 1 1 d . . .
H70 H 0.3958 0.4870 0.4544 0.120 Uiso 1 1 calc R . .
C29 C 0.3026(2) 0.7399(6) 0.5635(2) 0.077(2) Uani 1 1 d . D .
H72A H 0.2990 0.7820 0.5366 0.092 Uiso 1 1 calc R . .
H72B H 0.2931 0.6664 0.5551 0.092 Uiso 1 1 calc R . .
C59 C 0.8368(3) 0.2109(7) 0.7694(2) 0.087(3) Uani 1 1 d . . .
H73A H 0.8442 0.2511 0.7966 0.131 Uiso 1 1 calc R . .
H73B H 0.8604 0.1667 0.7672 0.131 Uiso 1 1 calc R . .
H73C H 0.8129 0.1651 0.7690 0.131 Uiso 1 1 calc R . .
C66 C 0.6020(2) -0.0603(7) 0.6014(4) 0.093(3) Uani 1 1 d . . .
H75 H 0.5943 -0.1260 0.6118 0.112 Uiso 1 1 calc R . .
C64 C 0.6175(3) 0.0378(11) 0.5436(4) 0.106(3) Uani 1 1 d . . .
H76 H 0.6193 0.0411 0.5145 0.127 Uiso 1 1 calc R . .
C32 C 0.3364(5) 0.4895(9) 0.4493(4) 0.160(5) Uani 1 1 d U . .
H77A H 0.3307 0.5636 0.4388 0.192 Uiso 1 1 calc R . .
H77B H 0.3170 0.4715 0.4671 0.192 Uiso 1 1 calc R . .
C61 C 0.7992(3) 0.5449(7) 0.7215(3) 0.091(3) Uani 1 1 d . . .
H78A H 0.8206 0.5269 0.7065 0.136 Uiso 1 1 calc R . .
H78B H 0.8069 0.6111 0.7378 0.136 Uiso 1 1 calc R . .
H78C H 0.7725 0.5544 0.7001 0.136 Uiso 1 1 calc R . .
C10 C 0.4261(4) 0.6352(8) 0.5059(3) 0.103(3) Uani 1 1 d . . .
C35 C 0.2990(3) 0.1702(9) 0.5334(3) 0.106(3) Uani 1 1 d . . .
H80A H 0.2816 0.1385 0.5511 0.127 Uiso 1 1 calc R . .
H80B H 0.2911 0.2461 0.5285 0.127 Uiso 1 1 calc R . .
C65 C 0.6066(3) -0.0536(11) 0.5597(4) 0.108(4) Uani 1 1 d . . .
H81 H 0.6020 -0.1154 0.5420 0.130 Uiso 1 1 calc R . .
C44 C 0.5246(3) 0.7049(7) 0.6395(4) 0.129(4) Uani 1 1 d . . .
H82A H 0.5495 0.6842 0.6306 0.194 Uiso 1 1 calc R . .
H82B H 0.5311 0.7657 0.6594 0.194 Uiso 1 1 calc R . .
H82C H 0.5025 0.7247 0.6139 0.194 Uiso 1 1 calc R . .
C30 C 0.2752(3) 0.7874(7) 0.5901(3) 0.089(3) Uani 1 1 d . . .
H30A H 0.2808 0.7503 0.6184 0.107 Uiso 1 1 calc R A 1
H30B H 0.2825 0.8634 0.5958 0.107 Uiso 1 1 calc R A 1
C36 C 0.2905(4) 0.1133(12) 0.4904(4) 0.145(5) Uani 1 1 d . . .
H4A H 0.2673 0.1504 0.4700 0.174 Uiso 1 1 calc R . .
H4B H 0.3153 0.1219 0.4791 0.174 Uiso 1 1 calc R . .
C34 C 0.2951(6) 0.4309(13) 0.3831(5) 0.219(8) Uani 1 1 d U . .
H7A H 0.2929 0.3908 0.3563 0.329 Uiso 1 1 calc R . .
H7B H 0.2932 0.5074 0.3767 0.329 Uiso 1 1 calc R . .
H7C H 0.2724 0.4100 0.3958 0.329 Uiso 1 1 calc R . .
C37 C 0.2810(5) 0.0060(12) 0.4893(5) 0.184(6) Uani 1 1 d U . .
H37A H 0.2764 -0.0205 0.4595 0.275 Uiso 1 1 calc R . .
H37B H 0.2557 -0.0044 0.4991 0.275 Uiso 1 1 calc R . .
H37C H 0.3040 -0.0331 0.5084 0.275 Uiso 1 1 calc R . .
C33 C 0.3288(6) 0.4112(11) 0.4091(6) 0.198(7) Uani 1 1 d U . .
H1 H 0.3515 0.4195 0.3945 0.238 Uiso 1 1 calc R . .
H6B H 0.3290 0.3366 0.4193 0.238 Uiso 1 1 calc R . .
O17 O 0.4966(2) 0.9735(6) 0.5585(4) 0.171(4) Uani 1 1 d U . .
O2A O 0.4460(2) 0.8902(3) 0.74198(16) 0.088(2) Uani 0.90 1 d PU B 1
O1A O 0.5000 0.447(2) 0.7500 0.183(10) Uiso 0.50 2 d SP C 3
C31A C 0.2859(9) 0.889(2) 0.6113(9) 0.102(10) Uiso 0.350(17) 1 d P D 2
H31A H 0.2655 0.9074 0.6274 0.153 Uiso 0.350(17) 1 calc PR D 2
H31B H 0.2858 0.9440 0.5895 0.153 Uiso 0.350(17) 1 calc PR D 2
H31C H 0.3136 0.8847 0.6314 0.153 Uiso 0.350(17) 1 calc PR D 2
C31 C 0.2325(4) 0.7791(12) 0.5692(5) 0.103(6) Uani 0.650(17) 1 d P D 1
H31D H 0.2162 0.8108 0.5875 0.154 Uiso 0.650(17) 1 calc PR D 1
H31E H 0.2250 0.7039 0.5640 0.154 Uiso 0.650(17) 1 calc PR D 1
H31F H 0.2267 0.8169 0.5414 0.154 Uiso 0.650(17) 1 calc PR D 1
O3A O 0.5000 0.910(2) 0.7500 0.037(6) Uiso 0.20 2 d SP E 2
C2A C 0.4978(8) 0.098(3) 0.6697(8) 0.117(9) Uani 0.50 1 d P F 1
N1A N 0.5043(4) 0.036(2) 0.6407(11) 0.184(14) Uani 0.50 1 d P F 1
C3A C 0.5032(7) 0.179(4) 0.6969(7) 0.190(18) Uani 0.50 1 d P F 1
H3A1 H 0.5321 0.2033 0.7031 0.285 Uiso 0.50 1 calc PR F 1
H3A2 H 0.4969 0.1565 0.7239 0.285 Uiso 0.50 1 calc PR F 1
H3A3 H 0.4846 0.2374 0.6838 0.285 Uiso 0.50 1 calc PR F 1
O4A O 0.5174(12) 0.294(3) 0.7222(14) 0.168(13) Uiso 0.25 1 d P G 2


_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
O13 C57 1.368(7) . ?
O13 C45 1.370(7) . ?
O9 C17 1.362(8) . ?
O9 H2 0.8400 . ?
O1 C1 1.378(8) . ?
O1 H3 0.8400 . ?
O12 C24 1.392(8) . ?
O12 H4 0.8402 . ?
O14 C68 1.208(9) . ?
O8 C16 1.380(8) . ?
O8 H6 0.8683 . ?
N2 C55 1.359(8) . ?
N2 C60 1.470(9) . ?
N2 C58 1.475(8) . ?
C52 C53 1.394(9) . ?
C52 C57 1.395(9) . ?
C52 C51 1.406(9) . ?
C57 C56 1.362(9) . ?
C50 C51 1.383(9) . ?
C50 C45 1.413(9) . ?
C50 C49 1.421(9) . ?
O4 C8 1.360(9) . ?
O4 H11 0.8393 . ?
C56 C55 1.413(9) . ?
C56 H12 0.9500 . ?
N1 C47 1.359(8) . ?
N1 C42 1.457(9) . ?
N1 C43 1.467(9) . ?
C51 C62 1.501(9) . ?
O3 C3 1.371(8) . ?
O3 H15 0.8400 . ?
C22 C27 1.358(10) . ?
C22 C23 1.366(10) . ?
C22 O10 1.383(8) . ?
C45 C46 1.357(8) . ?
C6 C1 1.387(10) . ?
C6 C5 1.390(9) . ?
C6 C28 1.521(9) . ?
O10 H19 0.8426 . ?
C1 C2 1.394(10) . ?
C13 C12 1.388(10) . ?
C13 C8 1.397(11) . ?
C13 C7 1.523(10) . ?
C49 C48 1.343(8) . ?
C49 H22 0.9500 . ?
O11 C23 1.354(8) . ?
O11 H23 0.8400 . ?
C46 C47 1.415(9) . ?
C46 H24 0.9500 . ?
C54 C53 1.355(9) . ?
C54 C55 1.414(9) . ?
C54 H25 0.9500 . ?
C48 C47 1.422(9) . ?
C48 H26 0.9500 . ?
C3 C2 1.365(9) . ?
C3 C4 1.372(9) . ?
O7 C15 1.380(9) . ?
O7 H28 0.8400 . ?
C5 C4 1.393(9) . ?
C5 H31 0.9500 . ?
C38 C28 1.514(10) . ?
C38 C39 1.523(10) . ?
C38 H32A 0.9900 . ?
C38 H32B 0.9900 . ?
C53 H33 0.9500 . ?
O2 C2 1.373(8) . ?
O2 H34 0.8400 . ?
C16 C15 1.365(11) . ?
C16 C17 1.384(10) . ?
C25 C24 1.375(10) . ?
C25 C26 1.393(9) . ?
C25 C28 1.509(9) . ?
C4 C7 1.532(9) . ?
C28 H40 1.0000 . ?
C42 C41 1.500(10) . ?
C42 H41A 0.9900 . ?
C42 H41B 0.9900 . ?
C26 C27 1.389(9) . ?
C26 H42 0.9500 . ?
C62 C63 1.396(11) . ?
C62 C67 1.400(11) . ?
O6 C10 1.403(10) . ?
O6 H6A 0.8400 . ?
C27 C21 1.549(10) . ?
C17 C18 1.376(10) . ?
C60 C61 1.499(10) . ?
C60 H47A 0.9900 . ?
C60 H47B 0.9900 . ?
C58 C59 1.506(10) . ?
C58 H48A 0.9900 . ?
C58 H48B 0.9900 . ?
O5 C9 1.371(11) . ?
O5 H49 0.8400 . ?
C24 C23 1.397(10) . ?
C67 C66 1.402(11) . ?
C67 C68 1.447(12) . ?
C7 C29 1.526(10) . ?
C7 H52 1.0000 . ?
C20 C19 1.382(11) . ?
C20 C15 1.392(11) . ?
C20 C14 1.503(11) . ?
C18 C19 1.363(10) . ?
C18 C21 1.538(10) . ?
C8 C9 1.376(11) . ?
C12 C11 1.411(11) . ?
C12 H56 0.9500 . ?
C41 H57A 0.9800 . ?
C41 H57B 0.9800 . ?
C41 H57C 0.9800 . ?
C39 C40 1.525(11) . ?
C39 H58A 0.9900 . ?
C39 H58B 0.9900 . ?
C21 C35 1.538(11) . ?
C21 H59 1.0000 . ?
O15 C68 1.339(10) . ?
C11 C10 1.395(13) . ?
C11 C14 1.490(12) . ?
C63 C64 1.396(12) . ?
C63 H62 0.9500 . ?
C19 H64 0.9500 . ?
C43 C44 1.477(13) . ?
C43 H66A 0.9900 . ?
C43 H66B 0.9900 . ?
C40 H67A 0.9800 . ?
C40 H67B 0.9800 . ?
C40 H67C 0.9800 . ?
C9 C10 1.346(13) . ?
C14 C32 1.432(16) . ?
C14 H70 1.0000 . ?
C29 C30 1.521(10) . ?
C29 H72A 0.9900 . ?
C29 H72B 0.9900 . ?
C59 H73A 0.9800 . ?
C59 H73B 0.9800 . ?
C59 H73C 0.9800 . ?
C66 C65 1.381(14) . ?
C66 H75 0.9500 . ?
C64 C65 1.344(15) . ?
C64 H76 0.9500 . ?
C32 C33 1.583(17) . ?
C32 H77A 0.9900 . ?
C32 H77B 0.9900 . ?
C61 H78A 0.9800 . ?
C61 H78B 0.9800 . ?
C61 H78C 0.9800 . ?
C35 C36 1.509(13) . ?
C35 H80A 0.9900 . ?
C35 H80B 0.9900 . ?
C65 H81 0.9500 . ?
C44 H82A 0.9800 . ?
C44 H82B 0.9800 . ?
C44 H82C 0.9800 . ?
C30 C31 1.410(15) . ?
C30 C31A 1.44(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C36 C37 1.382(16) . ?
C36 H4A 0.9900 . ?
C36 H4B 0.9900 . ?
C34 C33 1.238(18) . ?
C34 H7A 0.9800 . ?
C34 H7B 0.9800 . ?
C34 H7C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C33 H1 0.9900 . ?
C33 H6B 0.9900 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C2A N1A 1.27(4) . ?
C2A C3A 1.32(4) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 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
C57 O13 C45 120.4(5) . . ?
C17 O9 H2 109.5 . . ?
C1 O1 H3 109.5 . . ?
C24 O12 H4 109.4 . . ?
C16 O8 H6 107.6 . . ?
C55 N2 C60 121.4(5) . . ?
C55 N2 C58 121.8(6) . . ?
C60 N2 C58 116.7(5) . . ?
C53 C52 C57 116.2(6) . . ?
C53 C52 C51 125.0(6) . . ?
C57 C52 C51 118.8(6) . . ?
C56 C57 O13 115.3(6) . . ?
C56 C57 C52 123.5(6) . . ?
O13 C57 C52 121.2(5) . . ?
C51 C50 C45 119.7(6) . . ?
C51 C50 C49 124.4(6) . . ?
C45 C50 C49 115.9(6) . . ?
C8 O4 H11 109.4 . . ?
C57 C56 C55 119.8(6) . . ?
C57 C56 H12 120.1 . . ?
C55 C56 H12 120.1 . . ?
C47 N1 C42 121.7(5) . . ?
C47 N1 C43 121.8(6) . . ?
C42 N1 C43 116.6(5) . . ?
C50 C51 C52 119.9(6) . . ?
C50 C51 C62 119.5(6) . . ?
C52 C51 C62 120.5(6) . . ?
C3 O3 H15 109.5 . . ?
C27 C22 C23 121.8(6) . . ?
C27 C22 O10 122.3(7) . . ?
C23 C22 O10 115.9(7) . . ?
C46 C45 O13 116.3(5) . . ?
C46 C45 C50 123.7(6) . . ?
O13 C45 C50 120.0(5) . . ?
C1 C6 C5 117.1(6) . . ?
C1 C6 C28 120.2(6) . . ?
C5 C6 C28 122.7(6) . . ?
C22 O10 H19 109.3 . . ?
O1 C1 C6 122.3(7) . . ?
O1 C1 C2 116.8(7) . . ?
C6 C1 C2 120.8(6) . . ?
C12 C13 C8 117.7(7) . . ?
C12 C13 C7 120.7(7) . . ?
C8 C13 C7 121.6(7) . . ?
C48 C49 C50 121.8(6) . . ?
C48 C49 H22 119.1 . . ?
C50 C49 H22 119.1 . . ?
C23 O11 H23 109.5 . . ?
C45 C46 C47 119.1(6) . . ?
C45 C46 H24 120.4 . . ?
C47 C46 H24 120.4 . . ?
C53 C54 C55 121.5(6) . . ?
C53 C54 H25 119.2 . . ?
C55 C54 H25 119.2 . . ?
C49 C48 C47 121.3(6) . . ?
C49 C48 H26 119.3 . . ?
C47 C48 H26 119.3 . . ?
C2 C3 O3 119.9(7) . . ?
C2 C3 C4 121.1(6) . . ?
O3 C3 C4 119.0(6) . . ?
C15 O7 H28 109.5 . . ?
N1 C47 C46 121.0(6) . . ?
N1 C47 C48 120.8(6) . . ?
C46 C47 C48 118.2(6) . . ?
N2 C55 C56 121.5(6) . . ?
N2 C55 C54 121.6(6) . . ?
C56 C55 C54 116.9(6) . . ?
C6 C5 C4 122.6(6) . . ?
C6 C5 H31 118.7 . . ?
C4 C5 H31 118.7 . . ?
C28 C38 C39 114.4(6) . . ?
C28 C38 H32A 108.7 . . ?
C39 C38 H32A 108.7 . . ?
C28 C38 H32B 108.7 . . ?
C39 C38 H32B 108.7 . . ?
H32A C38 H32B 107.6 . . ?
C54 C53 C52 122.1(6) . . ?
C54 C53 H33 119.0 . . ?
C52 C53 H33 119.0 . . ?
C2 O2 H34 109.5 . . ?
C15 C16 O8 121.9(7) . . ?
C15 C16 C17 119.1(8) . . ?
O8 C16 C17 119.0(7) . . ?
C3 C2 O2 123.3(7) . . ?
C3 C2 C1 120.1(7) . . ?
O2 C2 C1 116.5(6) . . ?
C24 C25 C26 116.3(6) . . ?
C24 C25 C28 121.1(6) . . ?
C26 C25 C28 122.6(6) . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C7 120.1(6) . . ?
C5 C4 C7 121.6(7) . . ?
C25 C28 C38 111.9(6) . . ?
C25 C28 C6 111.3(5) . . ?
C38 C28 C6 112.5(5) . . ?
C25 C28 H40 106.9 . . ?
C38 C28 H40 106.9 . . ?
C6 C28 H40 106.9 . . ?
N1 C42 C41 113.3(6) . . ?
N1 C42 H41A 108.9 . . ?
C41 C42 H41A 108.9 . . ?
N1 C42 H41B 108.9 . . ?
C41 C42 H41B 108.9 . . ?
H41A C42 H41B 107.7 . . ?
C27 C26 C25 123.5(7) . . ?
C27 C26 H42 118.2 . . ?
C25 C26 H42 118.2 . . ?
C63 C62 C67 120.0(7) . . ?
C63 C62 C51 116.5(7) . . ?
C67 C62 C51 123.4(7) . . ?
C10 O6 H6A 109.5 . . ?
C22 C27 C26 117.5(7) . . ?
C22 C27 C21 121.8(6) . . ?
C26 C27 C21 120.7(7) . . ?
O9 C17 C18 120.7(7) . . ?
O9 C17 C16 118.6(7) . . ?
C18 C17 C16 120.7(7) . . ?
N2 C60 C61 113.6(6) . . ?
N2 C60 H47A 108.8 . . ?
C61 C60 H47A 108.8 . . ?
N2 C60 H47B 108.8 . . ?
C61 C60 H47B 108.8 . . ?
H47A C60 H47B 107.7 . . ?
N2 C58 C59 112.7(6) . . ?
N2 C58 H48A 109.0 . . ?
C59 C58 H48A 109.0 . . ?
N2 C58 H48B 109.0 . . ?
C59 C58 H48B 109.0 . . ?
H48A C58 H48B 107.8 . . ?
C9 O5 H49 109.5 . . ?
C25 C24 O12 120.3(6) . . ?
C25 C24 C23 121.4(7) . . ?
O12 C24 C23 118.3(7) . . ?
C62 C67 C66 118.1(9) . . ?
C62 C67 C68 121.1(7) . . ?
C66 C67 C68 120.7(9) . . ?
C13 C7 C29 112.6(6) . . ?
C13 C7 C4 109.6(5) . . ?
C29 C7 C4 115.0(6) . . ?
C13 C7 H52 106.4 . . ?
C29 C7 H52 106.4 . . ?
C4 C7 H52 106.4 . . ?
C19 C20 C15 115.6(7) . . ?
C19 C20 C14 122.2(9) . . ?
C15 C20 C14 122.2(8) . . ?
C19 C18 C17 118.0(7) . . ?
C19 C18 C21 123.7(7) . . ?
C17 C18 C21 118.2(7) . . ?
O4 C8 C9 118.1(8) . . ?
O4 C8 C13 122.1(7) . . ?
C9 C8 C13 119.8(8) . . ?
C13 C12 C11 123.2(8) . . ?
C13 C12 H56 118.4 . . ?
C11 C12 H56 118.4 . . ?
C42 C41 H57A 109.5 . . ?
C42 C41 H57B 109.5 . . ?
H57A C41 H57B 109.5 . . ?
C42 C41 H57C 109.5 . . ?
H57A C41 H57C 109.5 . . ?
H57B C41 H57C 109.5 . . ?
C38 C39 C40 111.7(7) . . ?
C38 C39 H58A 109.3 . . ?
C40 C39 H58A 109.3 . . ?
C38 C39 H58B 109.3 . . ?
C40 C39 H58B 109.3 . . ?
H58A C39 H58B 107.9 . . ?
C35 C21 C18 114.7(7) . . ?
C35 C21 C27 113.1(6) . . ?
C18 C21 C27 108.8(6) . . ?
C35 C21 H59 106.6 . . ?
C18 C21 H59 106.6 . . ?
C27 C21 H59 106.6 . . ?
C10 C11 C12 115.3(8) . . ?
C10 C11 C14 122.4(9) . . ?
C12 C11 C14 122.2(10) . . ?
C62 C63 C64 120.2(10) . . ?
C62 C63 H62 119.9 . . ?
C64 C63 H62 119.9 . . ?
O14 C68 O15 120.4(9) . . ?
O14 C68 C67 124.4(8) . . ?
O15 C68 C67 115.2(8) . . ?
C18 C19 C20 124.1(8) . . ?
C18 C19 H64 118.0 . . ?
C20 C19 H64 118.0 . . ?
O11 C23 C22 122.5(7) . . ?
O11 C23 C24 117.9(8) . . ?
C22 C23 C24 119.5(7) . . ?
N1 C43 C44 111.7(8) . . ?
N1 C43 H66A 109.3 . . ?
C44 C43 H66A 109.3 . . ?
N1 C43 H66B 109.3 . . ?
C44 C43 H66B 109.3 . . ?
H66A C43 H66B 107.9 . . ?
C39 C40 H67A 109.5 . . ?
C39 C40 H67B 109.5 . . ?
H67A C40 H67B 109.5 . . ?
C39 C40 H67C 109.5 . . ?
H67A C40 H67C 109.5 . . ?
H67B C40 H67C 109.5 . . ?
C16 C15 O7 116.1(8) . . ?
C16 C15 C20 122.4(8) . . ?
O7 C15 C20 121.4(8) . . ?
C10 C9 O5 118.3(8) . . ?
C10 C9 C8 121.2(9) . . ?
O5 C9 C8 120.3(9) . . ?
C32 C14 C11 112.0(9) . . ?
C32 C14 C20 117.2(10) . . ?
C11 C14 C20 112.0(7) . . ?
C32 C14 H70 104.7 . . ?
C11 C14 H70 104.7 . . ?
C20 C14 H70 104.7 . . ?
C30 C29 C7 114.5(7) . . ?
C30 C29 H72A 108.6 . . ?
C7 C29 H72A 108.6 . . ?
C30 C29 H72B 108.6 . . ?
C7 C29 H72B 108.6 . . ?
H72A C29 H72B 107.6 . . ?
C58 C59 H73A 109.5 . . ?
C58 C59 H73B 109.5 . . ?
H73A C59 H73B 109.5 . . ?
C58 C59 H73C 109.5 . . ?
H73A C59 H73C 109.5 . . ?
H73B C59 H73C 109.5 . . ?
C65 C66 C67 120.2(10) . . ?
C65 C66 H75 119.9 . . ?
C67 C66 H75 119.9 . . ?
C65 C64 C63 119.4(10) . . ?
C65 C64 H76 120.3 . . ?
C63 C64 H76 120.3 . . ?
C14 C32 C33 111.0(12) . . ?
C14 C32 H77A 109.4 . . ?
C33 C32 H77A 109.4 . . ?
C14 C32 H77B 109.4 . . ?
C33 C32 H77B 109.4 . . ?
H77A C32 H77B 108.0 . . ?
C60 C61 H78A 109.5 . . ?
C60 C61 H78B 109.5 . . ?
H78A C61 H78B 109.5 . . ?
C60 C61 H78C 109.5 . . ?
H78A C61 H78C 109.5 . . ?
H78B C61 H78C 109.5 . . ?
C9 C10 C11 122.5(8) . . ?
C9 C10 O6 119.8(10) . . ?
C11 C10 O6 117.7(10) . . ?
C36 C35 C21 111.5(8) . . ?
C36 C35 H80A 109.3 . . ?
C21 C35 H80A 109.3 . . ?
C36 C35 H80B 109.3 . . ?
C21 C35 H80B 109.3 . . ?
H80A C35 H80B 108.0 . . ?
C64 C65 C66 121.9(10) . . ?
C64 C65 H81 119.0 . . ?
C66 C65 H81 119.0 . . ?
C43 C44 H82A 109.5 . . ?
C43 C44 H82B 109.5 . . ?
H82A C44 H82B 109.5 . . ?
C43 C44 H82C 109.5 . . ?
H82A C44 H82C 109.5 . . ?
H82B C44 H82C 109.5 . . ?
C31 C30 C31A 112.5(14) . . ?
C31 C30 C29 112.6(9) . . ?
C31A C30 C29 119.8(14) . . ?
C31 C30 H30A 109.1 . . ?
C31A C30 H30A 91.3 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C31A C30 H30B 17.0 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C37 C36 C35 118.2(13) . . ?
C37 C36 H4A 107.8 . . ?
C35 C36 H4A 107.8 . . ?
C37 C36 H4B 107.8 . . ?
C35 C36 H4B 107.8 . . ?
H4A C36 H4B 107.1 . . ?
C33 C34 H7A 109.5 . . ?
C33 C34 H7B 109.5 . . ?
H7A C34 H7B 109.5 . . ?
C33 C34 H7C 109.5 . . ?
H7A C34 H7C 109.5 . . ?
H7B C34 H7C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C33 C32 110.3(15) . . ?
C34 C33 H1 109.6 . . ?
C32 C33 H1 109.6 . . ?
C34 C33 H6B 109.6 . . ?
C32 C33 H6B 109.6 . . ?
H1 C33 H6B 108.1 . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C30 C31 H31F 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
N1A C2A C3A 159(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
C45 O13 C57 C56 176.1(5) . . . . ?
C45 O13 C57 C52 -2.2(8) . . . . ?
C53 C52 C57 C56 2.3(9) . . . . ?
C51 C52 C57 C56 -175.8(6) . . . . ?
C53 C52 C57 O13 -179.5(5) . . . . ?
C51 C52 C57 O13 2.3(9) . . . . ?
O13 C57 C56 C55 -178.9(5) . . . . ?
C52 C57 C56 C55 -0.7(9) . . . . ?
C45 C50 C51 C52 -0.9(9) . . . . ?
C49 C50 C51 C52 179.5(6) . . . . ?
C45 C50 C51 C62 -178.4(6) . . . . ?
C49 C50 C51 C62 2.0(10) . . . . ?
C53 C52 C51 C50 -178.8(6) . . . . ?
C57 C52 C51 C50 -0.8(9) . . . . ?
C53 C52 C51 C62 -1.2(10) . . . . ?
C57 C52 C51 C62 176.7(6) . . . . ?
C57 O13 C45 C46 179.7(5) . . . . ?
C57 O13 C45 C50 0.5(8) . . . . ?
C51 C50 C45 C46 -178.2(6) . . . . ?
C49 C50 C45 C46 1.5(9) . . . . ?
C51 C50 C45 O13 1.0(9) . . . . ?
C49 C50 C45 O13 -179.3(5) . . . . ?
C5 C6 C1 O1 -179.2(6) . . . . ?
C28 C6 C1 O1 -0.4(9) . . . . ?
C5 C6 C1 C2 2.2(9) . . . . ?
C28 C6 C1 C2 -179.1(6) . . . . ?
C51 C50 C49 C48 178.3(6) . . . . ?
C45 C50 C49 C48 -1.3(9) . . . . ?
O13 C45 C46 C47 -179.7(5) . . . . ?
C50 C45 C46 C47 -0.4(10) . . . . ?
C50 C49 C48 C47 0.1(10) . . . . ?
C42 N1 C47 C46 175.5(6) . . . . ?
C43 N1 C47 C46 -4.3(10) . . . . ?
C42 N1 C47 C48 -4.9(10) . . . . ?
C43 N1 C47 C48 175.3(7) . . . . ?
C45 C46 C47 N1 178.8(6) . . . . ?
C45 C46 C47 C48 -0.8(9) . . . . ?
C49 C48 C47 N1 -178.7(6) . . . . ?
C49 C48 C47 C46 1.0(9) . . . . ?
C60 N2 C55 C56 0.9(9) . . . . ?
C58 N2 C55 C56 -175.4(6) . . . . ?
C60 N2 C55 C54 -179.9(6) . . . . ?
C58 N2 C55 C54 3.9(9) . . . . ?
C57 C56 C55 N2 177.1(6) . . . . ?
C57 C56 C55 C54 -2.2(9) . . . . ?
C53 C54 C55 N2 -175.9(6) . . . . ?
C53 C54 C55 C56 3.4(9) . . . . ?
C1 C6 C5 C4 -2.1(9) . . . . ?
C28 C6 C5 C4 179.1(6) . . . . ?
C55 C54 C53 C52 -1.8(10) . . . . ?
C57 C52 C53 C54 -1.1(9) . . . . ?
C51 C52 C53 C54 176.9(6) . . . . ?
O3 C3 C2 O2 2.6(10) . . . . ?
C4 C3 C2 O2 179.6(6) . . . . ?
O3 C3 C2 C1 -178.3(6) . . . . ?
C4 C3 C2 C1 -1.3(10) . . . . ?
O1 C1 C2 C3 -179.2(6) . . . . ?
C6 C1 C2 C3 -0.5(10) . . . . ?
O1 C1 C2 O2 -0.1(9) . . . . ?
C6 C1 C2 O2 178.6(6) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
O3 C3 C4 C5 178.3(5) . . . . ?
C2 C3 C4 C7 -177.0(6) . . . . ?
O3 C3 C4 C7 0.0(9) . . . . ?
C6 C5 C4 C3 0.4(9) . . . . ?
C6 C5 C4 C7 178.8(6) . . . . ?
C24 C25 C28 C38 -131.2(7) . . . . ?
C26 C25 C28 C38 48.0(8) . . . . ?
C24 C25 C28 C6 102.0(7) . . . . ?
C26 C25 C28 C6 -78.8(8) . . . . ?
C39 C38 C28 C25 61.4(8) . . . . ?
C39 C38 C28 C6 -172.4(6) . . . . ?
C1 C6 C28 C25 -82.8(8) . . . . ?
C5 C6 C28 C25 95.9(7) . . . . ?
C1 C6 C28 C38 150.7(6) . . . . ?
C5 C6 C28 C38 -30.6(8) . . . . ?
C47 N1 C42 C41 82.9(8) . . . . ?
C43 N1 C42 C41 -97.3(7) . . . . ?
C24 C25 C26 C27 1.3(10) . . . . ?
C28 C25 C26 C27 -177.9(6) . . . . ?
C50 C51 C62 C63 88.0(8) . . . . ?
C52 C51 C62 C63 -89.5(8) . . . . ?
C50 C51 C62 C67 -89.4(8) . . . . ?
C52 C51 C62 C67 93.1(8) . . . . ?
C23 C22 C27 C26 1.0(11) . . . . ?
O10 C22 C27 C26 179.6(6) . . . . ?
C23 C22 C27 C21 -179.1(7) . . . . ?
O10 C22 C27 C21 -0.6(11) . . . . ?
C25 C26 C27 C22 -2.1(10) . . . . ?
C25 C26 C27 C21 178.1(6) . . . . ?
C15 C16 C17 O9 177.2(6) . . . . ?
O8 C16 C17 O9 -2.5(9) . . . . ?
C15 C16 C17 C18 -0.6(10) . . . . ?
O8 C16 C17 C18 179.7(6) . . . . ?
C55 N2 C60 C61 -84.5(8) . . . . ?
C58 N2 C60 C61 91.9(7) . . . . ?
C55 N2 C58 C59 -89.4(8) . . . . ?
C60 N2 C58 C59 94.2(8) . . . . ?
C26 C25 C24 O12 -179.4(6) . . . . ?
C28 C25 C24 O12 -0.2(10) . . . . ?
C26 C25 C24 C23 0.5(10) . . . . ?
C28 C25 C24 C23 179.7(6) . . . . ?
C63 C62 C67 C66 2.5(10) . . . . ?
C51 C62 C67 C66 179.9(6) . . . . ?
C63 C62 C67 C68 -178.0(7) . . . . ?
C51 C62 C67 C68 -0.6(10) . . . . ?
C12 C13 C7 C29 -49.1(9) . . . . ?
C8 C13 C7 C29 131.3(8) . . . . ?
C12 C13 C7 C4 80.2(8) . . . . ?
C8 C13 C7 C4 -99.3(8) . . . . ?
C3 C4 C7 C13 82.5(8) . . . . ?
C5 C4 C7 C13 -95.8(8) . . . . ?
C3 C4 C7 C29 -149.5(6) . . . . ?
C5 C4 C7 C29 32.2(9) . . . . ?
O9 C17 C18 C19 -176.7(6) . . . . ?
C16 C17 C18 C19 1.0(10) . . . . ?
O9 C17 C18 C21 2.0(10) . . . . ?
C16 C17 C18 C21 179.7(6) . . . . ?
C12 C13 C8 O4 177.6(6) . . . . ?
C7 C13 C8 O4 -2.9(11) . . . . ?
C12 C13 C8 C9 -1.0(11) . . . . ?
C7 C13 C8 C9 178.5(7) . . . . ?
C8 C13 C12 C11 2.4(11) . . . . ?
C7 C13 C12 C11 -177.1(7) . . . . ?
C28 C38 C39 C40 177.5(6) . . . . ?
C19 C18 C21 C35 33.5(10) . . . . ?
C17 C18 C21 C35 -145.1(7) . . . . ?
C19 C18 C21 C27 -94.3(8) . . . . ?
C17 C18 C21 C27 87.1(7) . . . . ?
C22 C27 C21 C35 131.1(8) . . . . ?
C26 C27 C21 C35 -49.1(10) . . . . ?
C22 C27 C21 C18 -100.2(8) . . . . ?
C26 C27 C21 C18 79.6(8) . . . . ?
C13 C12 C11 C10 0.5(11) . . . . ?
C13 C12 C11 C14 -177.5(7) . . . . ?
C67 C62 C63 C64 0.0(11) . . . . ?
C51 C62 C63 C64 -177.5(7) . . . . ?
C62 C67 C68 O14 4.5(11) . . . . ?
C66 C67 C68 O14 -176.0(7) . . . . ?
C62 C67 C68 O15 -175.6(6) . . . . ?
C66 C67 C68 O15 3.9(10) . . . . ?
C17 C18 C19 C20 -0.6(11) . . . . ?
C21 C18 C19 C20 -179.3(7) . . . . ?
C15 C20 C19 C18 -0.1(11) . . . . ?
C14 C20 C19 C18 179.1(7) . . . . ?
C27 C22 C23 O11 177.7(7) . . . . ?
O10 C22 C23 O11 -1.0(11) . . . . ?
C27 C22 C23 C24 0.7(11) . . . . ?
O10 C22 C23 C24 -178.0(6) . . . . ?
C25 C24 C23 O11 -178.6(7) . . . . ?
O12 C24 C23 O11 1.3(11) . . . . ?
C25 C24 C23 C22 -1.4(11) . . . . ?
O12 C24 C23 C22 178.4(7) . . . . ?
C47 N1 C43 C44 88.0(9) . . . . ?
C42 N1 C43 C44 -91.8(8) . . . . ?
O8 C16 C15 O7 -0.9(10) . . . . ?
C17 C16 C15 O7 179.5(6) . . . . ?
O8 C16 C15 C20 179.4(6) . . . . ?
C17 C16 C15 C20 -0.2(11) . . . . ?
C19 C20 C15 C16 0.6(11) . . . . ?
C14 C20 C15 C16 -178.7(7) . . . . ?
C19 C20 C15 O7 -179.1(7) . . . . ?
C14 C20 C15 O7 1.7(11) . . . . ?
O4 C8 C9 C10 178.0(8) . . . . ?
C13 C8 C9 C10 -3.4(14) . . . . ?
O4 C8 C9 O5 3.6(13) . . . . ?
C13 C8 C9 O5 -177.8(8) . . . . ?
C10 C11 C14 C32 -127.7(11) . . . . ?
C12 C11 C14 C32 50.1(12) . . . . ?
C10 C11 C14 C20 98.2(10) . . . . ?
C12 C11 C14 C20 -84.0(11) . . . . ?
C19 C20 C14 C32 -37.8(12) . . . . ?
C15 C20 C14 C32 141.3(10) . . . . ?
C19 C20 C14 C11 93.7(11) . . . . ?
C15 C20 C14 C11 -87.1(10) . . . . ?
C13 C7 C29 C30 -172.0(6) . . . . ?
C4 C7 C29 C30 61.5(9) . . . . ?
C62 C67 C66 C65 -2.5(11) . . . . ?
C68 C67 C66 C65 178.0(8) . . . . ?
C62 C63 C64 C65 -2.7(13) . . . . ?
C11 C14 C32 C33 161.6(10) . . . . ?
C20 C14 C32 C33 -66.9(14) . . . . ?
O5 C9 C10 C11 -178.9(9) . . . . ?
C8 C9 C10 C11 6.6(15) . . . . ?
O5 C9 C10 O6 -1.4(14) . . . . ?
C8 C9 C10 O6 -175.9(9) . . . . ?
C12 C11 C10 C9 -5.0(13) . . . . ?
C14 C11 C10 C9 173.0(9) . . . . ?
C12 C11 C10 O6 177.4(7) . . . . ?
C14 C11 C10 O6 -4.6(13) . . . . ?
C18 C21 C35 C36 69.6(11) . . . . ?
C27 C21 C35 C36 -164.8(9) . . . . ?
C63 C64 C65 C66 2.7(15) . . . . ?
C67 C66 C65 C64 -0.1(14) . . . . ?
C7 C29 C30 C31 -174.0(9) . . . . ?
C7 C29 C30 C31A 50.2(16) . . . . ?
C21 C35 C36 C37 88.0(14) . . . . ?
C14 C32 C33 C34 -169.0(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        20.97
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_55i
_database_code_depnum_ccdc_archive 'CCDC 1012606'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'C-methylpyrogallol[4]arene with pyronin Y'
_chemical_formula_moiety         'C32H36O12, C9H19ON2, 3(H2O), 5(C3H6O)'
_chemical_formula_sum            'C50.35 H68.50 N1.50 O21.85'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1048.40

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c a'
_symmetry_int_tables_number      64
_chemical_absolute_configuration ?

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

_cell_length_a                   40.0943(8)
_cell_length_b                   17.9485(4)
_cell_length_c                   31.3076(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22530.0(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9586
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      68.2
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8958
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            136610
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         68.30
_reflns_number_total             10285
_reflns_number_gt                8547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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. There are minor residual 
 electron densities near disordered molecules and are not included in the 
 model. Not all hydrogens could be located or calculate due to disorder but
 are included in the molecular formula. 
;

_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)+(0.2000P)²+0.0000P] 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         10285
_refine_ls_number_parameters     730
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.1235
_refine_ls_wR_factor_ref         0.4302
_refine_ls_wR_factor_gt          0.4038
_refine_ls_goodness_of_fit_ref   2.039
_refine_ls_restrained_S_all      2.041
_refine_ls_shift/su_max          0.000
_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
O10A O 0.09903(7) -0.09010(15) 0.68790(10) 0.0480(7) Uani 1 1 d . . .
H10A H 0.0999 -0.1256 0.7053 0.058 Uiso 1 1 calc R . .
O1A O 0.22638(7) -0.00792(13) 0.55145(8) 0.0424(6) Uani 1 1 d . . .
H1A H 0.2185 -0.0403 0.5680 0.051 Uiso 1 1 calc R . .
O12A O 0.19292(7) -0.11101(13) 0.59704(9) 0.0439(7) Uani 1 1 d . . .
H12A H 0.1793 -0.1399 0.5851 0.053 Uiso 1 1 calc R . .
O8A O 0.03792(7) 0.16606(17) 0.69227(11) 0.0544(8) Uani 1 1 d . . .
H8A H 0.0347 0.2038 0.6770 0.065 Uiso 1 1 calc R . .
O11A O 0.12968(8) -0.14971(15) 0.61827(10) 0.0520(8) Uani 1 1 d . . .
H11A H 0.1123 -0.1642 0.6307 0.062 Uiso 1 1 calc R . .
C1A C 0.23130(9) 0.05747(18) 0.57361(12) 0.0352(8) Uani 1 1 d . . .
O6A O 0.11565(7) 0.39551(16) 0.66144(11) 0.0537(8) Uani 1 1 d . . .
H6A H 0.1015 0.3613 0.6593 0.064 Uiso 1 1 calc R . .
C26A C 0.18095(9) 0.00191(16) 0.69219(11) 0.0336(8) Uani 1 1 d . . .
H26A H 0.1930 0.0369 0.7089 0.040 Uiso 1 1 calc R . .
O4A O 0.21260(9) 0.37437(17) 0.57357(10) 0.0584(8) Uani 1 1 d . . .
H4A H 0.2002 0.4004 0.5579 0.070 Uiso 1 1 calc R . .
O3A O 0.24124(11) 0.25129(16) 0.54220(11) 0.0675(10) Uani 1 1 d . . .
H3A H 0.2603 0.2526 0.5312 0.081 Uiso 1 1 calc R . .
O2A O 0.23319(10) 0.11902(15) 0.50531(9) 0.0593(9) Uani 1 1 d . . .
H2A H 0.2316 0.0747 0.4970 0.071 Uiso 1 1 calc R . .
C13A C 0.21041(9) 0.30791(16) 0.64048(12) 0.0366(8) Uani 1 1 d . . .
C22A C 0.13087(9) -0.06593(18) 0.67889(12) 0.0368(8) Uani 1 1 d . . .
C24A C 0.17819(9) -0.07973(17) 0.63229(11) 0.0356(8) Uani 1 1 d . . .
C12A C 0.19217(9) 0.29070(16) 0.67700(12) 0.0344(8) Uani 1 1 d . . .
H12B H 0.2018 0.2578 0.6973 0.041 Uiso 1 1 calc R . .
O7A O 0.07309(7) 0.29385(16) 0.69431(11) 0.0560(8) Uani 1 1 d . . .
H7A H 0.0537 0.2831 0.6864 0.067 Uiso 1 1 d . . .
C27A C 0.14857(9) -0.01527(17) 0.70431(12) 0.0351(8) Uani 1 1 d . . .
C5A C 0.23798(8) 0.13192(19) 0.63598(11) 0.0335(8) Uani 1 1 d . . .
H5A H 0.2392 0.1357 0.6662 0.040 Uiso 1 1 calc R . .
C4A C 0.24043(8) 0.19622(17) 0.61216(12) 0.0339(8) Uani 1 1 d . . .
C11A C 0.16066(9) 0.31912(17) 0.68523(12) 0.0380(8) Uani 1 1 d . . .
O9A O 0.06596(7) 0.03304(16) 0.71712(11) 0.0536(8) Uani 1 1 d . . .
H9A H 0.0455 0.0435 0.7168 0.064 Uiso 1 1 calc R . .
C3A C 0.23874(10) 0.1906(2) 0.56795(12) 0.0404(8) Uani 1 1 d . . .
O5A O 0.14956(9) 0.43113(18) 0.58813(11) 0.0632(9) Uani 1 1 d . . .
H5A1 H 0.1294 0.4191 0.5853 0.076 Uiso 1 1 calc R . .
C6A C 0.23377(8) 0.06135(18) 0.61790(12) 0.0326(7) Uani 1 1 d . . .
C28A C 0.23227(8) -0.00988(17) 0.64486(11) 0.0342(8) Uani 1 1 d . . .
H28A H 0.2405 -0.0513 0.6263 0.041 Uiso 1 1 calc R . .
C20A C 0.12195(10) 0.22864(19) 0.72074(12) 0.0395(8) Uani 1 1 d . . .
C25A C 0.19672(8) -0.02909(16) 0.65704(11) 0.0325(7) Uani 1 1 d . . .
C2A C 0.23441(10) 0.1207(2) 0.54894(12) 0.0417(9) Uani 1 1 d . . .
C7A C 0.24428(9) 0.27382(18) 0.63241(12) 0.0373(8) Uani 1 1 d . . .
H7A1 H 0.2556 0.3060 0.6107 0.045 Uiso 1 1 calc R . .
C15A C 0.08928(10) 0.2311(2) 0.70663(14) 0.0442(9) Uani 1 1 d . . .
C21A C 0.13260(9) 0.02030(19) 0.74364(13) 0.0400(8) Uani 1 1 d . . .
H21A H 0.1139 -0.0130 0.7528 0.048 Uiso 1 1 calc R . .
C10A C 0.14708(10) 0.36682(19) 0.65471(14) 0.0441(9) Uani 1 1 d . . .
C9A C 0.16442(11) 0.3853(2) 0.61765(14) 0.0469(9) Uani 1 1 d . . .
C8A C 0.19574(10) 0.35569(19) 0.61042(13) 0.0423(9) Uani 1 1 d . . .
C29A C 0.26686(10) 0.2719(2) 0.67164(13) 0.0432(9) Uani 1 1 d . . .
H29A H 0.2703 0.3228 0.6822 0.065 Uiso 1 1 calc R . .
H29B H 0.2884 0.2501 0.6639 0.065 Uiso 1 1 calc R . .
H29C H 0.2564 0.2417 0.6940 0.065 Uiso 1 1 calc R . .
C23A C 0.14598(9) -0.09842(17) 0.64362(12) 0.0383(8) Uani 1 1 d . . .
C31A C 0.15681(10) 0.0262(2) 0.78134(13) 0.0445(9) Uani 1 1 d . . .
H31A H 0.1652 -0.0235 0.7886 0.067 Uiso 1 1 calc R . .
H31B H 0.1452 0.0474 0.8060 0.067 Uiso 1 1 calc R . .
H31C H 0.1756 0.0584 0.7735 0.067 Uiso 1 1 calc R . .
C18A C 0.11731(9) 0.0950(2) 0.73139(13) 0.0403(8) Uani 1 1 d . . .
C16A C 0.07029(9) 0.1647(2) 0.70529(14) 0.0461(9) Uani 1 1 d . . .
C19A C 0.13547(9) 0.1598(2) 0.73269(13) 0.0404(8) Uani 1 1 d . . .
H19A H 0.1580 0.1579 0.7420 0.048 Uiso 1 1 calc R . .
C17A C 0.08436(10) 0.0979(2) 0.71812(14) 0.0451(9) Uani 1 1 d . . .
C14A C 0.14224(9) 0.29997(18) 0.72558(12) 0.0392(8) Uani 1 1 d . . .
H14A H 0.1259 0.3412 0.7307 0.047 Uiso 1 1 calc R . .
C32A C 0.25582(9) -0.0065(2) 0.68374(13) 0.0415(9) Uani 1 1 d . . .
H32A H 0.2487 0.0337 0.7029 0.062 Uiso 1 1 calc R . .
H32B H 0.2787 0.0031 0.6740 0.062 Uiso 1 1 calc R . .
H32C H 0.2551 -0.0541 0.6990 0.062 Uiso 1 1 calc R . .
C30A C 0.16546(10) 0.2978(2) 0.76443(14) 0.0465(9) Uani 1 1 d . . .
H30A H 0.1819 0.2579 0.7607 0.070 Uiso 1 1 calc R . .
H30B H 0.1523 0.2882 0.7903 0.070 Uiso 1 1 calc R . .
H30C H 0.1770 0.3457 0.7672 0.070 Uiso 1 1 calc R . .
O1C O 0.0000 0.0000 0.5000 0.0557(16) Uani 1 4 d S . .
N1C N 0.11749(13) 0.0000 0.5000 0.0656(16) Uani 1 2 d S . .
C6C C 0.0301(2) 0.1198(5) 0.4784(3) 0.0470(18) Uani 0.50 1 d P . 1
C2C C 0.05796(14) 0.0000 0.5000 0.0530(15) Uani 1 2 d S . 1
C7C C 0.0000 0.1556(6) 0.4706(4) 0.050(3) Uani 0.50 2 d SP . 1
C1C C 0.02964(18) 0.0449(5) 0.4950(2) 0.0423(17) Uani 0.50 1 d P . 1
C4C C 0.0900(2) 0.1122(6) 0.4784(3) 0.063(2) Uani 0.50 1 d P . 1
C3C C 0.0891(2) 0.0398(6) 0.4949(3) 0.056(2) Uani 0.50 1 d P . 1
C5C C 0.0624(3) 0.1501(5) 0.4703(3) 0.060(2) Uani 0.50 1 d P . 1
O1B O 0.0000 0.1522(2) 0.58394(13) 0.0447(9) Uani 1 2 d S . .
C1B C 0.02962(9) 0.1169(3) 0.59124(13) 0.0477(10) Uani 1 1 d . . .
C6B C 0.03023(12) 0.0413(3) 0.60484(14) 0.0550(11) Uani 1 1 d . . .
N1B N 0.11774(9) 0.1636(3) 0.59069(15) 0.0657(11) Uani 1 1 d . . .
C2B C 0.05772(9) 0.1578(3) 0.58547(14) 0.0479(9) Uani 1 1 d . . .
H2B H 0.0564 0.2077 0.5756 0.057 Uiso 1 1 calc R . .
C7B C 0.0000 0.0032(4) 0.6104(2) 0.0570(16) Uani 1 2 d S . .
H7B H 0.0000 -0.0481 0.6178 0.068 Uiso 1 2 calc SR . .
C3B C 0.08923(10) 0.1244(3) 0.59450(15) 0.0574(12) Uani 1 1 d . . .
C5B C 0.06144(14) 0.0087(3) 0.61165(16) 0.0667(14) Uani 1 1 d . . .
H5B H 0.0627 -0.0422 0.6197 0.080 Uiso 1 1 calc R . .
C4B C 0.09009(13) 0.0482(3) 0.60697(16) 0.0683(14) Uani 1 1 d . . .
H4B H 0.1109 0.0247 0.6121 0.082 Uiso 1 1 calc R . .
C8B C 0.11606(13) 0.2416(4) 0.5774(3) 0.092(2) Uani 1 1 d . . .
H8B1 H 0.1065 0.2447 0.5487 0.138 Uiso 1 1 calc R . .
H8B2 H 0.1386 0.2629 0.5772 0.138 Uiso 1 1 calc R . .
H8B3 H 0.1020 0.2695 0.5975 0.138 Uiso 1 1 calc R . .
C9B C 0.14963(14) 0.1359(6) 0.6069(3) 0.103(3) Uani 1 1 d . . .
H9B1 H 0.1480 0.1279 0.6378 0.155 Uiso 1 1 calc R . .
H9B2 H 0.1672 0.1725 0.6010 0.155 Uiso 1 1 calc R . .
H9B3 H 0.1551 0.0887 0.5928 0.155 Uiso 1 1 calc R . .
O1H O 0.5000 0.9457(4) 0.2284(2) 0.0794(16) Uani 1 2 d S . .
H1H H 0.4892 0.9146 0.2140 0.095 Uiso 0.50 1 d P . .
O1G O 0.0682(3) 0.2237(6) 0.3585(4) 0.092(3) Uiso 0.50 1 d P A 1
H1G H 0.0545 0.1969 0.3453 0.111 Uiso 0.50 1 calc PR A 1
O1F O 0.0874(3) 0.4899(6) 0.3771(4) 0.099(3) Uiso 0.50 1 d P B 1
H1F H 0.1067 0.4787 0.3685 0.119 Uiso 0.50 1 d P C 1
C1H C 0.5000 0.9228(10) 0.2733(4) 0.134(6) Uani 1 2 d S . .
H1H1 H 0.5229 0.9127 0.2824 0.201 Uiso 0.50 1 calc PR . .
H1H2 H 0.4865 0.8776 0.2766 0.201 Uiso 0.50 1 calc PR . .
H1H3 H 0.4906 0.9628 0.2908 0.201 Uiso 0.50 1 calc PR . .
C1E C 0.1734(3) 0.6126(8) 0.6058(5) 0.085(3) Uiso 0.50 1 d P D 1
H1E1 H 0.1922 0.5822 0.6159 0.127 Uiso 0.50 1 calc PR D 1
H1E2 H 0.1722 0.6585 0.6226 0.127 Uiso 0.50 1 calc PR D 1
H1E3 H 0.1767 0.6250 0.5756 0.127 Uiso 0.50 1 calc PR D 1
C1F C 0.0647(5) 0.4688(11) 0.3468(7) 0.113(5) Uiso 0.50 1 d P B 1
H1F1 H 0.0627 0.4144 0.3467 0.170 Uiso 0.50 1 calc PR B 1
H1F2 H 0.0723 0.4859 0.3187 0.170 Uiso 0.50 1 calc PR B 1
H1F3 H 0.0430 0.4911 0.3533 0.170 Uiso 0.50 1 calc PR B 1
C1G C 0.0864(4) 0.2805(9) 0.3249(5) 0.092(4) Uiso 0.50 1 d P A 1
H1G1 H 0.0696 0.3117 0.3110 0.138 Uiso 0.50 1 calc PR A 1
H1G2 H 0.0984 0.2515 0.3032 0.138 Uiso 0.50 1 calc PR A 1
H1G3 H 0.1022 0.3123 0.3403 0.138 Uiso 0.50 1 calc PR A 1
C8C C 0.1164(2) -0.0765(8) 0.5180(4) 0.075(3) Uani 0.50 1 d P . -1
C9C C 0.1510(3) 0.0337(11) 0.4930(5) 0.107(6) Uani 0.50 1 d P . -1
O1E O 0.1464(4) 0.5760(9) 0.6100(6) 0.148(5) Uiso 0.50 1 d P D 1
H1E H 0.1301 0.6052 0.6062 0.178 Uiso 0.50 1 d P E 1
O1I O 0.5000 0.7184(3) 0.1597(3) 0.0855(18) Uani 1 2 d S . .
H1I H 0.4827 0.7245 0.1450 0.103 Uiso 0.50 1 calc PR . .
C1I C 0.5000 0.6461(6) 0.1773(8) 0.167(9) Uani 1 2 d S . .
H1I1 H 0.5072 0.6485 0.2072 0.251 Uiso 0.50 1 calc PR . .
H1I2 H 0.5153 0.6143 0.1612 0.251 Uiso 0.50 1 calc PR . .
H1I3 H 0.4774 0.6253 0.1759 0.251 Uiso 0.50 1 calc PR . .
O1W O 0.0000 0.3289(11) 0.3898(6) 0.127(5) Uiso 0.50 2 d SP F 1
C1D C 0.1739(3) 0.7401(6) 0.5209(3) 0.061(2) Uiso 0.50 1 d P G 1
H1D1 H 0.1732 0.7684 0.4941 0.091 Uiso 0.50 1 calc PR G 1
H1D2 H 0.1611 0.6939 0.5176 0.091 Uiso 0.50 1 calc PR G 1
H1D3 H 0.1971 0.7281 0.5279 0.091 Uiso 0.50 1 calc PR G 1
O5W O 0.0000 0.2191(15) 0.3773(9) 0.152(7) Uiso 0.50 2 d SP H 3
O1O O 0.0860(4) 0.6421(8) 0.5667(5) 0.138(4) Uiso 0.50 1 d PD I 2
H1O H 0.0728 0.6345 0.5871 0.165 Uiso 0.50 1 calc PR I 2
O1D O 0.1606(2) 0.7811(4) 0.5525(3) 0.0676(17) Uiso 0.50 1 d P G 1
H1D H 0.1708 0.7725 0.5754 0.081 Uiso 0.50 1 calc PR G 1
C2E C 0.1610(4) 0.6450(8) 0.5578(5) 0.092(4) Uiso 0.50 1 d PD J 2
H2E1 H 0.1706 0.6584 0.5300 0.138 Uiso 0.50 1 calc PR J 2
H2E2 H 0.1737 0.6697 0.5806 0.138 Uiso 0.50 1 calc PR J 2
H2E3 H 0.1377 0.6611 0.5590 0.138 Uiso 0.50 1 calc PR J 2
O2E O 0.1628(8) 0.5642(12) 0.5636(10) 0.222(9) Uiso 0.50 1 d PD J 2
H2E H 0.1464 0.5499 0.5782 0.266 Uiso 0.50 1 calc PR J 2
O8W O 0.4782(11) 0.674(3) 0.0850(13) 0.60(3) Uiso 1 1 d . . .
O1J O 0.1759(9) 0.4365(17) 0.5076(12) 0.292(14) Uiso 0.50 1 d PD . 1
O2F O 0.0753(4) 0.5314(10) 0.3914(6) 0.146(5) Uiso 0.50 1 d PD K 2
H2F H 0.0693 0.5603 0.4110 0.176 Uiso 0.50 1 calc PR K 2
O7W O 0.0549(9) 0.350(2) 0.4990(12) 0.166(11) Uiso 0.25 1 d P L 2
C2F C 0.0484(12) 0.491(3) 0.378(2) 0.30(3) Uiso 0.50 1 d PD K 2
H2F1 H 0.0444 0.4553 0.4101 0.453 Uiso 0.50 1 d P M 2
H2F2 H 0.0532 0.4520 0.3602 0.453 Uiso 0.50 1 d P N 2
H2F3 H 0.0286 0.5151 0.3780 0.453 Uiso 0.50 1 d P O 2
O9W O 0.0000 0.2572(15) 0.4442(10) 0.178(9) Uiso 0.50 2 d SP P 2
C1O C 0.1063(5) 0.6934(10) 0.5769(6) 0.112(5) Uiso 0.50 1 d PD I 2
H1O1 H 0.1289 0.6732 0.5779 0.168 Uiso 0.50 1 calc PR I 2
H1O2 H 0.1003 0.7133 0.6050 0.168 Uiso 0.50 1 calc PR I 2
H1O3 H 0.1052 0.7334 0.5557 0.168 Uiso 0.50 1 calc PR I 2
O4W O 0.0000 0.1754(17) 0.3533(10) 0.176(9) Uiso 0.50 2 d SP Q 2
O3W O 0.0000 0.139(3) 0.3051(18) 0.29(2) Uiso 0.50 2 d SP R 1
O2D O 0.1753(2) 0.8001(4) 0.5351(3) 0.077(2) Uiso 0.50 1 d P S 2
C1J C 0.1943(4) 0.5000 0.5000 0.134(5) Uiso 1 2 d SD . 1
O2G O 0.0807(3) 0.2449(5) 0.3608(3) 0.074(2) Uiso 0.50 1 d PD T 2
H2W H 0.0914 0.2811 0.3710 0.088 Uiso 0.50 1 calc PR T 2
C2G C 0.0725(4) 0.2599(8) 0.3161(4) 0.080(3) Uiso 0.50 1 d PD T 2
H2W1 H 0.0607 0.3075 0.3140 0.120 Uiso 0.50 1 calc PR T 2
H2W2 H 0.0583 0.2199 0.3051 0.120 Uiso 0.50 1 calc PR T 2
H2W3 H 0.0931 0.2624 0.2993 0.120 Uiso 0.50 1 calc PR T 2
O6W O 0.0000 0.3874(14) 0.4518(9) 0.297(11) Uiso 1 2 d S . .


_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
O10A C22A 1.378(4) . ?
O10A H10A 0.8400 . ?
O1A C1A 1.378(4) . ?
O1A H1A 0.8400 . ?
O12A C24A 1.372(4) . ?
O12A H12A 0.8400 . ?
O8A C16A 1.361(5) . ?
O8A H8A 0.8400 . ?
O11A C23A 1.380(4) . ?
O11A H11A 0.8400 . ?
C1A C2A 1.378(5) . ?
C1A C6A 1.392(5) . ?
O6A C10A 1.377(5) . ?
O6A H6A 0.8400 . ?
C26A C25A 1.386(5) . ?
C26A C27A 1.387(5) . ?
C26A H26A 0.9500 . ?
O4A C8A 1.379(5) . ?
O4A H4A 0.8400 . ?
O3A C3A 1.358(5) . ?
O3A H3A 0.8400 . ?
O2A C2A 1.367(5) . ?
O2A H2A 0.8400 . ?
C13A C12A 1.392(5) . ?
C13A C8A 1.402(5) . ?
C13A C7A 1.511(5) . ?
C22A C23A 1.388(6) . ?
C22A C27A 1.401(5) . ?
C24A C23A 1.381(5) . ?
C24A C25A 1.407(5) . ?
C12A C11A 1.387(5) . ?
C12A H12B 0.9500 . ?
O7A C15A 1.356(5) . ?
O7A H7A 0.8396 . ?
C27A C21A 1.528(5) . ?
C5A C4A 1.378(5) . ?
C5A C6A 1.398(5) . ?
C5A H5A 0.9500 . ?
C4A C3A 1.390(6) . ?
C4A C7A 1.538(4) . ?
C11A C10A 1.394(5) . ?
C11A C14A 1.503(6) . ?
O9A C17A 1.378(5) . ?
O9A H9A 0.8400 . ?
C3A C2A 1.400(5) . ?
O5A C9A 1.373(5) . ?
O5A H5A1 0.8400 . ?
C6A C28A 1.533(5) . ?
C28A C25A 1.515(5) . ?
C28A C32A 1.542(5) . ?
C28A H28A 1.0000 . ?
C20A C15A 1.383(6) . ?
C20A C19A 1.400(5) . ?
C20A C14A 1.524(5) . ?
C7A C29A 1.526(5) . ?
C7A H7A1 1.0000 . ?
C15A C16A 1.414(6) . ?
C21A C18A 1.523(5) . ?
C21A C31A 1.532(6) . ?
C21A H21A 1.0000 . ?
C10A C9A 1.393(6) . ?
C9A C8A 1.382(6) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C18A C19A 1.373(5) . ?
C18A C17A 1.386(6) . ?
C16A C17A 1.386(6) . ?
C19A H19A 0.9500 . ?
C14A C30A 1.532(5) . ?
C14A H14A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
O1C C1C 1.444(8) . ?
O1C C1C 1.444(7) 9_556 ?
O1C C1C 1.444(7) 3_556 ?
O1C C1C 1.444(7) 11 ?
N1C C3C 1.353(10) . ?
N1C C3C 1.353(10) 3_556 ?
N1C C8C 1.484(13) . ?
N1C C8C 1.484(13) 3_556 ?
N1C C9C 1.488(13) . ?
N1C C9C 1.488(13) 3_556 ?
C6C C7C 1.390(10) . ?
C6C C5C 1.425(12) . ?
C6C C1C 1.441(11) . ?
C2C C1C 1.402(9) . ?
C2C C1C 1.402(9) 3_556 ?
C2C C3C 1.448(10) 3_556 ?
C2C C3C 1.448(10) . ?
C7C C6C 1.390(10) 11 ?
C1C C1C 1.642(17) 3_556 ?
C4C C5C 1.323(15) . ?
C4C C3C 1.397(15) . ?
C3C C3C 1.47(2) 3_556 ?
O1B C1B 1.366(4) 11 ?
O1B C1B 1.366(4) . ?
C1B C2B 1.357(6) . ?
C1B C6B 1.422(7) . ?
C6B C5B 1.397(7) . ?
C6B C7B 1.402(6) . ?
N1B C3B 1.348(6) . ?
N1B C8B 1.462(9) . ?
N1B C9B 1.463(7) . ?
C2B C3B 1.426(6) . ?
C2B H2B 0.9500 . ?
C7B C6B 1.402(6) 11 ?
C7B H7B 0.9500 . ?
C3B C4B 1.421(8) . ?
C5B C4B 1.358(8) . ?
C5B H5B 0.9500 . ?
C4B H4B 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
O1H C1H 1.463(16) . ?
O1H H1H 0.8371 . ?
O1G C1G 1.64(2) . ?
O1G H1G 0.8400 . ?
O1F C1F 1.37(2) . ?
O1F H1F 0.8467 . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C1E O1E 1.274(19) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
C1F H2F2 0.6938 . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
O1E H1E 0.8458 . ?
O1I C1I 1.411(14) . ?
O1I H1I 0.8400 . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
C1D O1D 1.344(13) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
O1O C1O 1.267(18) . ?
O1O H1O 0.8400 . ?
O1D H1D 0.8400 . ?
C2E O2E 1.46(2) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
O2E H2E 0.8400 . ?
O8W O8W 1.75(9) 11_655 ?
O1J C1J 1.38(2) . ?
O2F C2F 1.38(3) . ?
O2F H2F 0.8400 . ?
C2F H2F1 1.2097 . ?
C2F H2F2 0.9007 . ?
C2F H2F3 0.9055 . ?
C1O H1O1 0.9800 . ?
C1O H1O2 0.9800 . ?
C1O H1O3 0.9800 . ?
C1J O1J 1.38(2) 3_566 ?
O2G C2G 1.463(15) . ?
O2G H2W 0.8400 . ?
C2G H2W1 0.9800 . ?
C2G H2W2 0.9800 . ?
C2G H2W3 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
C22A O10A H10A 109.5 . . ?
C1A O1A H1A 109.5 . . ?
C24A O12A H12A 109.5 . . ?
C16A O8A H8A 109.5 . . ?
C23A O11A H11A 109.5 . . ?
O1A C1A C2A 115.6(3) . . ?
O1A C1A C6A 123.7(3) . . ?
C2A C1A C6A 120.7(3) . . ?
C10A O6A H6A 109.5 . . ?
C25A C26A C27A 123.7(3) . . ?
C25A C26A H26A 118.1 . . ?
C27A C26A H26A 118.1 . . ?
C8A O4A H4A 109.5 . . ?
C3A O3A H3A 109.5 . . ?
C2A O2A H2A 109.5 . . ?
C12A C13A C8A 117.8(3) . . ?
C12A C13A C7A 121.3(3) . . ?
C8A C13A C7A 120.8(3) . . ?
O10A C22A C23A 115.8(3) . . ?
O10A C22A C27A 123.9(4) . . ?
C23A C22A C27A 120.2(3) . . ?
O12A C24A C23A 120.6(3) . . ?
O12A C24A C25A 118.7(3) . . ?
C23A C24A C25A 120.6(3) . . ?
C11A C12A C13A 123.3(3) . . ?
C11A C12A H12B 118.3 . . ?
C13A C12A H12B 118.3 . . ?
C15A O7A H7A 109.7 . . ?
C26A C27A C22A 117.6(3) . . ?
C26A C27A C21A 121.3(3) . . ?
C22A C27A C21A 121.1(3) . . ?
C4A C5A C6A 123.3(3) . . ?
C4A C5A H5A 118.4 . . ?
C6A C5A H5A 118.4 . . ?
C5A C4A C3A 118.4(3) . . ?
C5A C4A C7A 122.9(3) . . ?
C3A C4A C7A 118.8(3) . . ?
C12A C11A C10A 117.0(4) . . ?
C12A C11A C14A 121.3(3) . . ?
C10A C11A C14A 121.6(3) . . ?
C17A O9A H9A 109.5 . . ?
O3A C3A C4A 122.0(3) . . ?
O3A C3A C2A 118.4(4) . . ?
C4A C3A C2A 119.6(3) . . ?
C9A O5A H5A1 109.5 . . ?
C1A C6A C5A 117.2(3) . . ?
C1A C6A C28A 120.3(3) . . ?
C5A C6A C28A 122.5(3) . . ?
C25A C28A C6A 111.4(3) . . ?
C25A C28A C32A 112.7(3) . . ?
C6A C28A C32A 112.2(3) . . ?
C25A C28A H28A 106.7 . . ?
C6A C28A H28A 106.7 . . ?
C32A C28A H28A 106.7 . . ?
C15A C20A C19A 118.7(3) . . ?
C15A C20A C14A 120.7(3) . . ?
C19A C20A C14A 120.5(3) . . ?
C26A C25A C24A 117.1(3) . . ?
C26A C25A C28A 122.5(3) . . ?
C24A C25A C28A 120.3(3) . . ?
O2A C2A C1A 122.6(3) . . ?
O2A C2A C3A 116.6(3) . . ?
C1A C2A C3A 120.7(4) . . ?
C13A C7A C29A 114.1(3) . . ?
C13A C7A C4A 110.2(3) . . ?
C29A C7A C4A 111.8(3) . . ?
C13A C7A H7A1 106.8 . . ?
C29A C7A H7A1 106.8 . . ?
C4A C7A H7A1 106.8 . . ?
O7A C15A C20A 124.8(4) . . ?
O7A C15A C16A 115.7(3) . . ?
C20A C15A C16A 119.5(3) . . ?
C18A C21A C27A 109.5(3) . . ?
C18A C21A C31A 112.9(3) . . ?
C27A C21A C31A 112.6(3) . . ?
C18A C21A H21A 107.2 . . ?
C27A C21A H21A 107.2 . . ?
C31A C21A H21A 107.2 . . ?
O6A C10A C9A 119.7(3) . . ?
O6A C10A C11A 118.8(4) . . ?
C9A C10A C11A 121.5(4) . . ?
O5A C9A C8A 121.0(4) . . ?
O5A C9A C10A 119.1(4) . . ?
C8A C9A C10A 119.9(3) . . ?
O4A C8A C9A 119.3(4) . . ?
O4A C8A C13A 120.3(4) . . ?
C9A C8A C13A 120.4(4) . . ?
C7A C29A H29A 109.5 . . ?
C7A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C7A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O11A C23A C24A 117.2(4) . . ?
O11A C23A C22A 122.1(3) . . ?
C24A C23A C22A 120.7(3) . . ?
C21A C31A H31A 109.5 . . ?
C21A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C21A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C19A C18A C17A 118.9(3) . . ?
C19A C18A C21A 121.7(3) . . ?
C17A C18A C21A 119.5(3) . . ?
O8A C16A C17A 119.4(4) . . ?
O8A C16A C15A 120.5(4) . . ?
C17A C16A C15A 120.1(4) . . ?
C18A C19A C20A 122.3(4) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A H19A 118.9 . . ?
O9A C17A C16A 120.4(4) . . ?
O9A C17A C18A 119.1(3) . . ?
C16A C17A C18A 120.5(4) . . ?
C11A C14A C20A 111.8(3) . . ?
C11A C14A C30A 112.0(3) . . ?
C20A C14A C30A 112.4(3) . . ?
C11A C14A H14A 106.7 . . ?
C20A C14A H14A 106.7 . . ?
C30A C14A H14A 106.7 . . ?
C28A C32A H32A 109.5 . . ?
C28A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C28A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C14A C30A H30A 109.5 . . ?
C14A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C14A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C1C O1C C1C 180.0(6) . 9_556 ?
C1C O1C C1C 69.3(6) . 3_556 ?
C1C O1C C1C 110.7(6) 9_556 3_556 ?
C1C O1C C1C 110.7(6) . 11 ?
C1C O1C C1C 69.3(6) 9_556 11 ?
C1C O1C C1C 179.996(2) 3_556 11 ?
C3C N1C C3C 65.6(8) . 3_556 ?
C3C N1C C8C 120.5(6) . . ?
C3C N1C C8C 56.0(6) 3_556 . ?
C3C N1C C8C 56.0(6) . 3_556 ?
C3C N1C C8C 120.5(6) 3_556 3_556 ?
C8C N1C C8C 176.5(9) . 3_556 ?
C3C N1C C9C 121.7(8) . . ?
C3C N1C C9C 172.0(9) 3_556 . ?
C8C N1C C9C 117.3(8) . . ?
C8C N1C C9C 66.2(7) 3_556 . ?
C3C N1C C9C 172.0(9) . 3_556 ?
C3C N1C C9C 121.7(8) 3_556 3_556 ?
C8C N1C C9C 66.2(7) . 3_556 ?
C8C N1C C9C 117.3(8) 3_556 3_556 ?
C9C N1C C9C 51.2(13) . 3_556 ?
C7C C6C C5C 125.5(8) . . ?
C7C C6C C1C 118.9(7) . . ?
C5C C6C C1C 115.6(7) . . ?
C1C C2C C1C 71.7(7) . 3_556 ?
C1C C2C C3C 174.5(6) . 3_556 ?
C1C C2C C3C 113.7(5) 3_556 3_556 ?
C1C C2C C3C 113.7(5) . . ?
C1C C2C C3C 174.5(6) 3_556 . ?
C3C C2C C3C 60.8(9) 3_556 . ?
C6C C7C C6C 120.7(10) . 11 ?
C2C C1C C6C 124.4(6) . . ?
C2C C1C O1C 109.5(6) . . ?
C6C C1C O1C 124.8(6) . . ?
C2C C1C C1C 54.1(4) . 3_556 ?
C6C C1C C1C 169.8(9) . 3_556 ?
O1C C1C C1C 55.4(3) . 3_556 ?
C5C C4C C3C 121.8(8) . . ?
N1C C3C C4C 120.9(7) . . ?
N1C C3C C2C 116.8(8) . . ?
C4C C3C C2C 121.4(8) . . ?
N1C C3C C3C 57.2(4) . 3_556 ?
C4C C3C C3C 171.0(11) . 3_556 ?
C2C C3C C3C 59.6(4) . 3_556 ?
C4C C5C C6C 121.9(8) . . ?
C1B O1B C1B 120.8(5) 11 . ?
C2B C1B O1B 116.6(4) . . ?
C2B C1B C6B 122.8(4) . . ?
O1B C1B C6B 120.5(4) . . ?
C5B C6B C7B 123.5(5) . . ?
C5B C6B C1B 117.4(4) . . ?
C7B C6B C1B 119.1(4) . . ?
C3B N1B C8B 119.1(4) . . ?
C3B N1B C9B 122.2(6) . . ?
C8B N1B C9B 117.7(5) . . ?
C1B C2B C3B 118.8(4) . . ?
C1B C2B H2B 120.6 . . ?
C3B C2B H2B 120.6 . . ?
C6B C7B C6B 119.7(6) 11 . ?
C6B C7B H7B 120.2 11 . ?
C6B C7B H7B 120.2 . . ?
N1B C3B C4B 120.4(4) . . ?
N1B C3B C2B 120.9(5) . . ?
C4B C3B C2B 118.7(4) . . ?
C4B C5B C6B 121.5(5) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B H5B 119.2 . . ?
C5B C4B C3B 120.7(4) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
N1B C8B H8B1 109.5 . . ?
N1B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N1B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N1B C9B H9B1 109.5 . . ?
N1B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
N1B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C1H O1H H1H 109.2 . . ?
C1F O1F H1F 108.8 . . ?
O1H C1H H1H1 109.5 . . ?
O1H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
O1H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
O1F C1F H2F2 98.2 . . ?
H1F1 C1F H2F2 60.9 . . ?
H1F2 C1F H2F2 152.3 . . ?
H1F3 C1F H2F2 57.2 . . ?
C1E O1E H1E 108.9 . . ?
C1I O1I H1I 109.5 . . ?
O1I C1I H1I1 109.5 . . ?
O1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
O1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
C1O O1O H1O 109.5 . . ?
O2E C2E H2E1 109.5 . . ?
O2E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
O2E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C2E O2E H2E 109.5 . . ?
C2F O2F H2F 109.5 . . ?
O2F C2F H2F1 96.8 . . ?
O2F C2F H2F2 115.5 . . ?
H2F1 C2F H2F2 97.6 . . ?
O2F C2F H2F3 115.1 . . ?
H2F1 C2F H2F3 97.3 . . ?
H2F2 C2F H2F3 124.8 . . ?
O1O C1O H1O1 109.5 . . ?
O1O C1O H1O2 109.5 . . ?
H1O1 C1O H1O2 109.5 . . ?
O1O C1O H1O3 109.5 . . ?
H1O1 C1O H1O3 109.5 . . ?
H1O2 C1O H1O3 109.5 . . ?
O1J C1J O1J 115(3) . 3_566 ?
C2G O2G H2W 109.5 . . ?
O2G C2G H2W1 109.5 . . ?
O2G C2G H2W2 109.5 . . ?
H2W1 C2G H2W2 109.5 . . ?
O2G C2G H2W3 109.5 . . ?
H2W1 C2G H2W3 109.5 . . ?
H2W2 C2G H2W3 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
C8A C13A C12A C11A -0.9(5) . . . . ?
C7A C13A C12A C11A -178.3(3) . . . . ?
C25A C26A C27A C22A -1.1(5) . . . . ?
C25A C26A C27A C21A 179.5(3) . . . . ?
O10A C22A C27A C26A 177.6(3) . . . . ?
C23A C22A C27A C26A 1.5(5) . . . . ?
O10A C22A C27A C21A -3.0(5) . . . . ?
C23A C22A C27A C21A -179.1(3) . . . . ?
C6A C5A C4A C3A -0.2(5) . . . . ?
C6A C5A C4A C7A 178.6(3) . . . . ?
C13A C12A C11A C10A 0.4(5) . . . . ?
C13A C12A C11A C14A -178.8(3) . . . . ?
C5A C4A C3A O3A -179.4(4) . . . . ?
C7A C4A C3A O3A 1.7(6) . . . . ?
C5A C4A C3A C2A 0.4(5) . . . . ?
C7A C4A C3A C2A -178.5(3) . . . . ?
O1A C1A C6A C5A -178.5(3) . . . . ?
C2A C1A C6A C5A 2.8(5) . . . . ?
O1A C1A C6A C28A 2.2(5) . . . . ?
C2A C1A C6A C28A -176.5(3) . . . . ?
C4A C5A C6A C1A -1.4(5) . . . . ?
C4A C5A C6A C28A 177.9(3) . . . . ?
C1A C6A C28A C25A -89.2(4) . . . . ?
C5A C6A C28A C25A 91.6(4) . . . . ?
C1A C6A C28A C32A 143.4(3) . . . . ?
C5A C6A C28A C32A -35.9(4) . . . . ?
C27A C26A C25A C24A 1.1(5) . . . . ?
C27A C26A C25A C28A -179.3(3) . . . . ?
O12A C24A C25A C26A 179.4(3) . . . . ?
C23A C24A C25A C26A -1.5(5) . . . . ?
O12A C24A C25A C28A -0.1(5) . . . . ?
C23A C24A C25A C28A 178.9(3) . . . . ?
C6A C28A C25A C26A -84.4(4) . . . . ?
C32A C28A C25A C26A 42.7(4) . . . . ?
C6A C28A C25A C24A 95.1(3) . . . . ?
C32A C28A C25A C24A -137.7(3) . . . . ?
O1A C1A C2A O2A -0.9(6) . . . . ?
C6A C1A C2A O2A 177.9(4) . . . . ?
O1A C1A C2A C3A 178.5(3) . . . . ?
C6A C1A C2A C3A -2.7(6) . . . . ?
O3A C3A C2A O2A 0.3(6) . . . . ?
C4A C3A C2A O2A -179.6(4) . . . . ?
O3A C3A C2A C1A -179.1(4) . . . . ?
C4A C3A C2A C1A 1.0(6) . . . . ?
C12A C13A C7A C29A -43.5(4) . . . . ?
C8A C13A C7A C29A 139.2(3) . . . . ?
C12A C13A C7A C4A 83.2(4) . . . . ?
C8A C13A C7A C4A -94.1(4) . . . . ?
C5A C4A C7A C13A -89.8(4) . . . . ?
C3A C4A C7A C13A 89.0(4) . . . . ?
C5A C4A C7A C29A 38.1(5) . . . . ?
C3A C4A C7A C29A -143.0(3) . . . . ?
C19A C20A C15A O7A 179.7(4) . . . . ?
C14A C20A C15A O7A 3.1(6) . . . . ?
C19A C20A C15A C16A 1.0(6) . . . . ?
C14A C20A C15A C16A -175.6(4) . . . . ?
C26A C27A C21A C18A 85.6(4) . . . . ?
C22A C27A C21A C18A -93.7(4) . . . . ?
C26A C27A C21A C31A -40.8(4) . . . . ?
C22A C27A C21A C31A 139.9(3) . . . . ?
C12A C11A C10A O6A 179.2(3) . . . . ?
C14A C11A C10A O6A -1.6(5) . . . . ?
C12A C11A C10A C9A -0.2(5) . . . . ?
C14A C11A C10A C9A 179.1(3) . . . . ?
O6A C10A C9A O5A -0.9(5) . . . . ?
C11A C10A C9A O5A 178.5(3) . . . . ?
O6A C10A C9A C8A -179.0(3) . . . . ?
C11A C10A C9A C8A 0.4(6) . . . . ?
O5A C9A C8A O4A 1.9(5) . . . . ?
C10A C9A C8A O4A 179.9(3) . . . . ?
O5A C9A C8A C13A -178.9(3) . . . . ?
C10A C9A C8A C13A -0.9(5) . . . . ?
C12A C13A C8A O4A -179.7(3) . . . . ?
C7A C13A C8A O4A -2.3(5) . . . . ?
C12A C13A C8A C9A 1.1(5) . . . . ?
C7A C13A C8A C9A 178.5(3) . . . . ?
O12A C24A C23A O11A 0.4(5) . . . . ?
C25A C24A C23A O11A -178.6(3) . . . . ?
O12A C24A C23A C22A -179.0(3) . . . . ?
C25A C24A C23A C22A 2.0(5) . . . . ?
O10A C22A C23A O11A 2.3(5) . . . . ?
C27A C22A C23A O11A 178.6(3) . . . . ?
O10A C22A C23A C24A -178.4(3) . . . . ?
C27A C22A C23A C24A -2.0(5) . . . . ?
C27A C21A C18A C19A -88.6(4) . . . . ?
C31A C21A C18A C19A 37.6(5) . . . . ?
C27A C21A C18A C17A 90.7(4) . . . . ?
C31A C21A C18A C17A -143.1(4) . . . . ?
O7A C15A C16A O8A 0.0(6) . . . . ?
C20A C15A C16A O8A 178.8(4) . . . . ?
O7A C15A C16A C17A -178.6(4) . . . . ?
C20A C15A C16A C17A 0.1(6) . . . . ?
C17A C18A C19A C20A -0.5(6) . . . . ?
C21A C18A C19A C20A 178.7(4) . . . . ?
C15A C20A C19A C18A -0.8(6) . . . . ?
C14A C20A C19A C18A 175.8(3) . . . . ?
O8A C16A C17A O9A 1.0(6) . . . . ?
C15A C16A C17A O9A 179.6(4) . . . . ?
O8A C16A C17A C18A 179.8(4) . . . . ?
C15A C16A C17A C18A -1.6(6) . . . . ?
C19A C18A C17A O9A -179.5(4) . . . . ?
C21A C18A C17A O9A 1.2(6) . . . . ?
C19A C18A C17A C16A 1.7(6) . . . . ?
C21A C18A C17A C16A -177.6(4) . . . . ?
C12A C11A C14A C20A -87.5(4) . . . . ?
C10A C11A C14A C20A 93.2(4) . . . . ?
C12A C11A C14A C30A 39.6(4) . . . . ?
C10A C11A C14A C30A -139.6(3) . . . . ?
C15A C20A C14A C11A -90.0(4) . . . . ?
C19A C20A C14A C11A 93.4(4) . . . . ?
C15A C20A C14A C30A 143.0(4) . . . . ?
C19A C20A C14A C30A -33.5(5) . . . . ?
C5C C6C C7C C6C 177.8(7) . . . 11 ?
C1C C6C C7C C6C -0.4(17) . . . 11 ?
C1C C2C C1C C6C -167.6(12) 3_556 . . . ?
C3C C2C C1C C6C 21(5) 3_556 . . . ?
C3C C2C C1C C6C 11.4(10) . . . . ?
C1C C2C C1C O1C -0.004(1) 3_556 . . . ?
C3C C2C C1C O1C -171(4) 3_556 . . . ?
C3C C2C C1C O1C 179.0(5) . . . . ?
C3C C2C C1C C1C -171(4) 3_556 . . 3_556 ?
C3C C2C C1C C1C 179.1(5) . . . 3_556 ?
C7C C6C C1C C2C 173.0(8) . . . . ?
C5C C6C C1C C2C -5.4(12) . . . . ?
C7C C6C C1C O1C 7.2(13) . . . . ?
C5C C6C C1C O1C -171.2(7) . . . . ?
C7C C6C C1C C1C 94(3) . . . 3_556 ?
C5C C6C C1C C1C -84(3) . . . 3_556 ?
C1C O1C C1C C2C 77.1(17) 9_556 . . . ?
C1C O1C C1C C2C 0.0 3_556 . . . ?
C1C O1C C1C C2C 180.0 11 . . . ?
C1C O1C C1C C6C -115.3(18) 9_556 . . . ?
C1C O1C C1C C6C 167.6(12) 3_556 . . . ?
C1C O1C C1C C6C -12.4(12) 11 . . . ?
C1C O1C C1C C1C 77.1(17) 9_556 . . 3_556 ?
C1C O1C C1C C1C 180.0 11 . . 3_556 ?
C3C N1C C3C C4C -169.6(13) 3_556 . . . ?
C8C N1C C3C C4C 179.2(9) . . . . ?
C8C N1C C3C C4C -1.2(9) 3_556 . . . ?
C9C N1C C3C C4C 6.7(14) . . . . ?
C9C N1C C3C C4C 34(5) 3_556 . . . ?
C3C N1C C3C C2C 0.0 3_556 . . . ?
C8C N1C C3C C2C -11.2(10) . . . . ?
C8C N1C C3C C2C 168.4(11) 3_556 . . . ?
C9C N1C C3C C2C 176.3(9) . . . . ?
C9C N1C C3C C2C -157(5) 3_556 . . . ?
C8C N1C C3C C3C -11.2(10) . . . 3_556 ?
C8C N1C C3C C3C 168.4(11) 3_556 . . 3_556 ?
C9C N1C C3C C3C 176.3(9) . . . 3_556 ?
C9C N1C C3C C3C -157(5) 3_556 . . 3_556 ?
C5C C4C C3C N1C 175.1(8) . . . . ?
C5C C4C C3C C2C 6.0(15) . . . . ?
C5C C4C C3C C3C 100(3) . . . 3_556 ?
C1C C2C C3C N1C 178.9(6) . . . . ?
C1C C2C C3C N1C -10(5) 3_556 . . . ?
C3C C2C C3C N1C 0.0 3_556 . . . ?
C1C C2C C3C C4C -11.6(10) . . . . ?
C1C C2C C3C C4C 159(4) 3_556 . . . ?
C3C C2C C3C C4C 169.5(14) 3_556 . . . ?
C1C C2C C3C C3C 178.9(6) . . . 3_556 ?
C1C C2C C3C C3C -10(5) 3_556 . . 3_556 ?
C3C C4C C5C C6C 0.9(16) . . . . ?
C7C C6C C5C C4C -179.6(10) . . . . ?
C1C C6C C5C C4C -1.4(14) . . . . ?
C1B O1B C1B C2B -176.3(3) 11 . . . ?
C1B O1B C1B C6B 2.7(8) 11 . . . ?
C2B C1B C6B C5B -1.1(7) . . . . ?
O1B C1B C6B C5B 180.0(4) . . . . ?
C2B C1B C6B C7B 179.5(5) . . . . ?
O1B C1B C6B C7B 0.5(7) . . . . ?
O1B C1B C2B C3B 177.3(4) . . . . ?
C6B C1B C2B C3B -1.7(7) . . . . ?
C5B C6B C7B C6B 176.9(4) . . . 11 ?
C1B C6B C7B C6B -3.7(9) . . . 11 ?
C8B N1B C3B C4B 179.5(5) . . . . ?
C9B N1B C3B C4B -12.3(8) . . . . ?
C8B N1B C3B C2B 0.5(7) . . . . ?
C9B N1B C3B C2B 168.7(5) . . . . ?
C1B C2B C3B N1B -177.7(4) . . . . ?
C1B C2B C3B C4B 3.4(7) . . . . ?
C7B C6B C5B C4B -178.3(5) . . . . ?
C1B C6B C5B C4B 2.3(7) . . . . ?
C6B C5B C4B C3B -0.6(8) . . . . ?
N1B C3B C4B C5B 178.8(5) . . . . ?
C2B C3B C4B C5B -2.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        68.30
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_599e
_database_code_depnum_ccdc_archive 'CCDC 1012607'
_audit_update_record             
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            'C-ethylpyrogallol[4]arene with pyronin Y'
_chemical_formula_moiety         'C36 H40 O12, C17 H19 O1 N2, C2 H6 O1, Cl2'
_chemical_formula_sum            'C55 H65 Cl2 N2 O14'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1048.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.103(2)
_cell_length_b                   14.457(2)
_cell_length_c                   15.357(3)
_cell_angle_alpha                63.031(2)
_cell_angle_beta                 69.038(2)
_cell_angle_gamma                84.764(2)
_cell_volume                     2596.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6474
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1110
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            30044
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.16
_reflns_number_total             11415
_reflns_number_gt                7467
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_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. There is minor residual 
 electron density near a pyrogallol[4]arene tail group that is minor disorder
 that is not included. The short hydrogen bond distances are dus to disorder
 and well as the no donor.
;

_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)+(0.0728P)²+10.0049P] 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         11415
_refine_ls_number_parameters     699
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.2498
_refine_ls_wR_factor_gt          0.2178
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_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
O9 O 0.2801(2) 0.7055(2) -0.1734(3) 0.0385(8) Uani 1 1 d . . .
H9 H 0.3027 0.7679 -0.2138 0.046 Uiso 1 1 calc R . .
O7 O 0.2770(3) 0.4140(3) 0.1310(3) 0.0453(9) Uani 1 1 d . . .
H7 H 0.3030 0.3888 0.1775 0.054 Uiso 1 1 calc R . .
O8 O 0.2074(3) 0.5138(2) -0.0223(3) 0.0389(8) Uani 1 1 d . . .
H8 H 0.1903 0.5532 -0.0735 0.047 Uiso 1 1 calc R . .
O10 O 0.3172(3) 0.9236(2) -0.3027(3) 0.0464(9) Uani 1 1 d . . .
H10 H 0.3476 0.9732 -0.3614 0.056 Uiso 1 1 calc R . .
O1 O 0.0456(3) 0.9467(3) 0.0958(4) 0.0630(13) Uani 1 1 d U . .
H1 H 0.0280 0.9990 0.1073 0.076 Uiso 1 1 d . . .
O6 O 0.3196(3) 0.3169(3) 0.3193(3) 0.0488(10) Uani 1 1 d . . .
H6 H 0.3287 0.2663 0.3707 0.059 Uiso 1 1 d . . .
C16 C 0.2825(4) 0.5653(4) -0.0193(4) 0.0373(11) Uani 1 1 d . . .
O3 O 0.0394(3) 0.6435(4) 0.4031(3) 0.0641(13) Uani 1 1 d U . .
H3 H -0.0160 0.6321 0.3992 0.077 Uiso 1 1 calc R . .
C17 C 0.3223(3) 0.6651(4) -0.0962(4) 0.0360(11) Uani 1 1 d . . .
O5 O 0.1732(3) 0.3072(4) 0.5144(4) 0.0620(13) Uani 1 1 d . . .
H5 H 0.1859 0.2583 0.4978 0.074 Uiso 1 1 calc R . .
O11 O 0.1870(3) 1.0659(2) -0.2746(3) 0.0534(11) Uani 1 1 d . . .
H11 H 0.1736 1.1256 -0.2801 0.064 Uiso 1 1 d . . .
C15 C 0.3195(4) 0.5135(4) 0.0616(4) 0.0399(12) Uani 1 1 d . . .
C27 C 0.3660(3) 0.9026(4) -0.1599(5) 0.0443(14) Uani 1 1 d . . .
O2 O -0.0547(3) 0.7738(4) 0.2649(3) 0.0650(13) Uani 1 1 d U . .
H2 H -0.0655 0.8046 0.2084 0.078 Uiso 1 1 calc R . .
O12 O 0.1510(3) 1.1101(3) -0.1082(3) 0.0626(13) Uani 1 1 d . . .
H12 H 0.1304 1.0978 -0.0447 0.075 Uiso 1 1 d . . .
C19 C 0.4359(3) 0.6622(5) -0.0117(5) 0.0463(14) Uani 1 1 d . . .
H19 H 0.4887 0.6957 -0.0087 0.056 Uiso 1 1 calc R . .
C20 C 0.3971(4) 0.5617(4) 0.0671(5) 0.0426(13) Uani 1 1 d . . .
C2 C 0.0449(4) 0.7964(5) 0.2472(5) 0.0549(17) Uani 1 1 d U . .
C24 C 0.2241(4) 1.0420(4) -0.1243(5) 0.0495(15) Uani 1 1 d U . .
C23 C 0.2411(4) 1.0212(3) -0.2084(4) 0.0450(14) Uani 1 1 d U . .
C9 C 0.2286(3) 0.3973(5) 0.4321(5) 0.0514(15) Uani 1 1 d U . .
C26 C 0.3468(3) 0.9240(4) -0.0760(5) 0.0495(14) Uani 1 1 d U . .
H26 H 0.3831 0.8902 -0.0299 0.059 Uiso 1 1 calc R . .
C22 C 0.3104(3) 0.9505(4) -0.2247(4) 0.0439(14) Uani 1 1 d . . .
C10 C 0.3004(4) 0.4023(5) 0.3390(5) 0.0454(13) Uani 1 1 d U . .
O4 O 0.1350(3) 0.4793(4) 0.5363(4) 0.094(2) Uani 1 1 d U . .
H4 H 0.0957 0.5269 0.5226 0.113 Uiso 1 1 calc R . .
C21 C 0.4426(3) 0.8255(4) -0.1790(5) 0.0424(13) Uani 1 1 d . . .
H21 H 0.4475 0.8281 -0.2466 0.051 Uiso 1 1 calc R . .
C13 C 0.2603(3) 0.5832(5) 0.3653(5) 0.0608(18) Uani 1 1 d U . .
C5 C 0.2436(4) 0.8478(5) 0.2091(6) 0.066(2) Uani 1 1 d U . .
H13 H 0.3124 0.8649 0.1960 0.079 Uiso 1 1 calc R . .
C11 C 0.3532(3) 0.4970(5) 0.2593(5) 0.0488(15) Uani 1 1 d . . .
C28 C 0.2558(4) 1.0107(5) 0.0394(5) 0.0579(17) Uani 1 1 d U . .
H28 H 0.2094 1.0680 0.0339 0.070 Uiso 1 1 calc R . .
C18 C 0.4013(3) 0.7156(4) -0.0945(4) 0.0404(12) Uani 1 1 d . . .
C35 C 0.3542(4) 1.0481(5) 0.0398(5) 0.0581(17) Uani 1 1 d U . .
H35A H 0.3383 1.0573 0.1035 0.070 Uiso 1 1 calc R . .
H35B H 0.4030 0.9940 0.0424 0.070 Uiso 1 1 calc R . .
C12 C 0.3312(3) 0.5861(5) 0.2734(5) 0.0549(17) Uani 1 1 d . . .
H15 H 0.3657 0.6512 0.2185 0.066 Uiso 1 1 calc R . .
C25 C 0.2764(3) 0.9929(4) -0.0564(5) 0.0518(16) Uani 1 1 d U . .
C3 C 0.0913(4) 0.7329(6) 0.3162(5) 0.0588(18) Uani 1 1 d U . .
C14 C 0.4346(4) 0.5049(5) 0.1578(4) 0.0513(16) Uani 1 1 d . . .
H14 H 0.4449 0.4323 0.1665 0.062 Uiso 1 1 calc R . .
C4 C 0.1923(4) 0.7574(5) 0.2988(5) 0.0586(18) Uani 1 1 d U . .
C6 C 0.1989(4) 0.9139(5) 0.1381(6) 0.0624(19) Uani 1 1 d U . .
C33 C 0.5496(3) 0.8583(5) -0.1926(5) 0.0560(17) Uani 1 1 d . . .
H33A H 0.5469 0.8582 -0.1272 0.067 Uiso 1 1 calc R . .
H33B H 0.5965 0.8061 -0.2037 0.067 Uiso 1 1 calc R . .
C34 C 0.5925(4) 0.9649(5) -0.2830(5) 0.0641(19) Uani 1 1 d . . .
H34A H 0.5940 0.9663 -0.3479 0.096 Uiso 1 1 calc R . .
H34B H 0.6618 0.9797 -0.2895 0.096 Uiso 1 1 calc R . .
H34C H 0.5493 1.0179 -0.2702 0.096 Uiso 1 1 calc R . .
C1 C 0.0986(4) 0.8860(5) 0.1594(5) 0.0582(18) Uani 1 1 d U . .
C31 C 0.5364(4) 0.5522(6) 0.1418(5) 0.0666(19) Uani 1 1 d U . .
H31A H 0.5877 0.5606 0.0741 0.080 Uiso 1 1 calc R . .
H31B H 0.5273 0.6221 0.1390 0.080 Uiso 1 1 calc R . .
C7 C 0.2392(4) 0.6836(5) 0.3773(6) 0.0629(19) Uani 1 1 d U . .
H16 H 0.1867 0.6638 0.4485 0.076 Uiso 1 1 calc R . .
C36 C 0.4034(4) 1.1496(5) -0.0555(5) 0.0636(18) Uani 1 1 d U . .
H36A H 0.4203 1.1407 -0.1188 0.095 Uiso 1 1 calc R . .
H36B H 0.4658 1.1700 -0.0520 0.095 Uiso 1 1 calc R . .
H36C H 0.3561 1.2039 -0.0575 0.095 Uiso 1 1 calc R . .
C29 C 0.3352(4) 0.7305(6) 0.3739(6) 0.078(2) Uani 1 1 d U . .
H29A H 0.3911 0.7450 0.3068 0.093 Uiso 1 1 calc R . .
H29B H 0.3207 0.7975 0.3770 0.093 Uiso 1 1 calc R . .
C8 C 0.2098(4) 0.4881(6) 0.4436(6) 0.0660(19) Uani 1 1 d U . .
C32 C 0.5752(4) 0.4835(9) 0.2298(6) 0.119(4) Uani 1 1 d . . .
H32A H 0.5264 0.4785 0.2963 0.179 Uiso 1 1 calc R . .
H32B H 0.6414 0.5141 0.2159 0.179 Uiso 1 1 calc R . .
H32C H 0.5827 0.4138 0.2337 0.179 Uiso 1 1 calc R . .
O1B O 0.9257(2) 0.5280(2) 0.1111(2) 0.0252(6) Uani 1 1 d . . .
N2B N 0.8838(3) 0.2085(3) 0.4139(3) 0.0261(7) Uani 1 1 d . . .
C6B C 1.0455(3) 0.6702(3) 0.0565(3) 0.0257(8) Uani 1 1 d . . .
C12B C 0.9055(3) 0.3712(3) 0.2601(3) 0.0236(8) Uani 1 1 d . . .
H12B H 0.8537 0.3485 0.2464 0.028 Uiso 1 1 calc R . .
C1B C 0.9682(3) 0.6278(3) 0.0429(3) 0.0226(8) Uani 1 1 d . . .
C2B C 0.9309(3) 0.6807(3) -0.0359(3) 0.0276(9) Uani 1 1 d . . .
H2B H 0.8784 0.6487 -0.0407 0.033 Uiso 1 1 calc R . .
C8B C 1.0330(3) 0.5085(3) 0.2097(3) 0.0276(9) Uani 1 1 d . . .
C13B C 0.9555(3) 0.4686(3) 0.1945(3) 0.0223(8) Uani 1 1 d . . .
C3B C 0.9718(3) 0.7839(3) -0.1102(3) 0.0284(9) Uani 1 1 d . . .
C11B C 0.9314(3) 0.3049(3) 0.3482(3) 0.0220(8) Uani 1 1 d . . .
C17B C 0.9102(3) 0.1374(3) 0.5044(3) 0.0282(9) Uani 1 1 d . . .
H17A H 0.9844 0.1348 0.4830 0.042 Uiso 1 1 calc R . .
H17B H 0.8776 0.0676 0.5332 0.042 Uiso 1 1 calc R . .
H17C H 0.8864 0.1621 0.5578 0.042 Uiso 1 1 calc R . .
C7B C 1.0773(3) 0.6097(3) 0.1397(4) 0.0302(9) Uani 1 1 d . . .
H7B H 1.1295 0.6373 0.1490 0.036 Uiso 1 1 calc R . .
C9B C 1.0572(3) 0.4408(3) 0.2993(4) 0.0310(9) Uani 1 1 d . . .
H9B H 1.1084 0.4642 0.3131 0.037 Uiso 1 1 calc R . .
C10B C 1.0096(3) 0.3435(3) 0.3659(3) 0.0264(8) Uani 1 1 d . . .
H10B H 1.0282 0.3007 0.4248 0.032 Uiso 1 1 calc R . .
N1B N 0.9371(4) 0.8372(3) -0.1898(3) 0.0417(10) Uani 1 1 d . . .
C5B C 1.0847(3) 0.7748(3) -0.0187(4) 0.0313(9) Uani 1 1 d . . .
H5B H 1.1362 0.8070 -0.0127 0.038 Uiso 1 1 calc R . .
C4B C 1.0499(3) 0.8295(3) -0.0987(3) 0.0309(9) Uani 1 1 d . . .
H4B H 1.0778 0.8989 -0.1476 0.037 Uiso 1 1 calc R . .
C15B C 0.9775(5) 0.9427(3) -0.2718(4) 0.0477(14) Uani 1 1 d . . .
H15A H 1.0363 0.9640 -0.2632 0.072 Uiso 1 1 calc R . .
H15B H 0.9246 0.9908 -0.2665 0.072 Uiso 1 1 calc R . .
H15C H 0.9987 0.9439 -0.3404 0.072 Uiso 1 1 calc R . .
C16B C 0.8009(3) 0.1734(3) 0.3969(4) 0.0331(10) Uani 1 1 d . . .
H16A H 0.7457 0.2195 0.4006 0.050 Uiso 1 1 calc R . .
H16B H 0.7751 0.1021 0.4508 0.050 Uiso 1 1 calc R . .
H16C H 0.8263 0.1751 0.3278 0.050 Uiso 1 1 calc R . .
C14B C 0.8544(5) 0.7905(4) -0.1970(4) 0.0477(14) Uani 1 1 d . . .
H14A H 0.8730 0.7238 -0.1977 0.072 Uiso 1 1 calc R . .
H14B H 0.8423 0.8375 -0.2615 0.072 Uiso 1 1 calc R . .
H14C H 0.7922 0.7789 -0.1366 0.072 Uiso 1 1 calc R . .
Cl1A Cl 0.17928(15) 0.10132(18) 0.49604(19) 0.0260(4) Uiso 0.50 1 d P A 1
O1C O 0.1407(5) 0.3805(4) 0.7104(4) 0.0411(14) Uani 0.60 1 d P B 1
H1C H 0.1405 0.4320 0.6550 0.049 Uiso 0.60 1 calc PR B 1
Cl2A Cl 0.19204(15) 0.13628(18) 0.45298(19) 0.0260(4) Uiso 0.50 1 d P C 2
C30 C 0.3696(5) 0.6572(7) 0.4646(8) 0.092(3) Uani 1 1 d U . .
H30A H 0.3145 0.6427 0.5312 0.138 Uiso 1 1 calc R . .
H30B H 0.4299 0.6902 0.4605 0.138 Uiso 1 1 calc R . .
H30C H 0.3865 0.5918 0.4602 0.138 Uiso 1 1 calc R . .
C2C C 0.3179(8) 0.3414(9) 0.6603(9) 0.056(3) Uani 0.60 1 d P B 1
H2C1 H 0.3788 0.3476 0.6745 0.084 Uiso 0.60 1 calc PR B 1
H2C2 H 0.3312 0.3818 0.5852 0.084 Uiso 0.60 1 calc PR B 1
H2C3 H 0.3006 0.2681 0.6825 0.084 Uiso 0.60 1 calc PR B 1
C1C C 0.2268(10) 0.3844(7) 0.7221(7) 0.051(2) Uani 0.60 1 d PU B 1
H1C1 H 0.2162 0.3446 0.7974 0.061 Uiso 0.60 1 calc PR B 1
H1C2 H 0.2464 0.4578 0.7002 0.061 Uiso 0.60 1 calc PR B 1
O2C O 0.1776(11) 0.3303(12) 0.7658(12) 0.083(4) Uiso 0.40 1 d P D 2
H2C H 0.1605 0.2760 0.8231 0.099 Uiso 0.40 1 calc PR D 2
C3C C 0.2704(9) 0.3738(9) 0.7463(10) 0.029(2) Uiso 0.40 1 d P D 2
H3C1 H 0.2801 0.3520 0.8134 0.034 Uiso 0.40 1 calc PR D 2
H3C2 H 0.2705 0.4507 0.7126 0.034 Uiso 0.40 1 calc PR D 2
C4C C 0.3581(12) 0.3420(12) 0.6764(12) 0.042(3) Uiso 0.40 1 d P D 2
H4C1 H 0.4222 0.3769 0.6622 0.064 Uiso 0.40 1 calc PR D 2
H4C2 H 0.3481 0.3620 0.6104 0.064 Uiso 0.40 1 calc PR D 2
H4C3 H 0.3610 0.2664 0.7113 0.064 Uiso 0.40 1 calc PR D 2
Cl1B Cl 0.4149(4) 0.1825(4) 0.5250(4) 0.0602(12) Uiso 0.30 1 d P E 1
Cl2B Cl 0.3745(4) 0.0812(4) 0.5223(4) 0.0329(11) Uiso 0.20 1 d P F 2
Cl3B Cl 0.4615(4) 0.0314(5) 0.5117(5) 0.0394(12) Uiso 0.20 1 d P . 3
Cl5B Cl 0.4964(7) 0.2347(7) 0.4292(7) 0.0463(19) Uiso 0.15 1 d P G 4
Cl4B Cl 0.4796(7) 0.1441(7) 0.4551(7) 0.050(2) Uiso 0.15 1 d P H 5


_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
O9 C17 1.383(6) . ?
O9 H9 0.8400 . ?
O7 C15 1.369(6) . ?
O7 H7 0.8400 . ?
O8 C16 1.376(5) . ?
O8 H8 0.8400 . ?
O10 C22 1.388(6) . ?
O10 H10 0.8400 . ?
O1 C1 1.381(8) . ?
O1 H1 0.8471 . ?
O6 C10 1.381(6) . ?
O6 H6 0.8401 . ?
C16 C17 1.385(7) . ?
C16 C15 1.387(7) . ?
O3 C3 1.378(7) . ?
O3 H3 0.8400 . ?
C17 C18 1.400(6) . ?
O5 C9 1.375(8) . ?
O5 H5 0.8400 . ?
O11 C23 1.379(7) . ?
O11 H11 0.8395 . ?
C15 C20 1.397(6) . ?
C27 C22 1.385(8) . ?
C27 C26 1.388(7) . ?
C27 C21 1.532(6) . ?
O2 C2 1.371(6) . ?
O2 H2 0.8400 . ?
O12 C24 1.395(6) . ?
O12 H12 0.8455 . ?
C19 C18 1.392(8) . ?
C19 C20 1.396(8) . ?
C19 H19 0.9500 . ?
C20 C14 1.517(7) . ?
C2 C3 1.378(10) . ?
C2 C1 1.391(9) . ?
C24 C25 1.385(9) . ?
C24 C23 1.390(8) . ?
C23 C22 1.392(6) . ?
C9 C8 1.392(7) . ?
C9 C10 1.399(7) . ?
C26 C25 1.395(7) . ?
C26 H26 0.9500 . ?
C10 C11 1.393(9) . ?
O4 C8 1.394(6) . ?
O4 H4 0.8400 . ?
C21 C18 1.517(8) . ?
C21 C33 1.537(6) . ?
C21 H21 1.0000 . ?
C13 C8 1.383(9) . ?
C13 C12 1.392(7) . ?
C13 C7 1.533(7) . ?
C5 C6 1.391(10) . ?
C5 C4 1.399(9) . ?
C5 H13 0.9500 . ?
C11 C12 1.391(7) . ?
C11 C14 1.531(7) . ?
C28 C6 1.520(9) . ?
C28 C25 1.530(8) . ?
C28 C35 1.537(7) . ?
C28 H28 1.0000 . ?
C35 C36 1.513(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C12 H15 0.9500 . ?
C3 C4 1.399(7) . ?
C14 C31 1.538(7) . ?
C14 H14 1.0000 . ?
C4 C7 1.518(10) . ?
C6 C1 1.387(7) . ?
C33 C34 1.516(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 C32 1.525(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C7 C29 1.543(7) . ?
C7 H16 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 C30 1.534(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1B C1B 1.369(5) . ?
O1B C13B 1.370(5) . ?
N2B C11B 1.350(5) . ?
N2B C17B 1.459(5) . ?
N2B C16B 1.464(5) . ?
C6B C7B 1.387(6) . ?
C6B C1B 1.417(5) . ?
C6B C5B 1.428(6) . ?
C12B C13B 1.372(5) . ?
C12B C11B 1.413(5) . ?
C12B H12B 0.9500 . ?
C1B C2B 1.366(6) . ?
C2B C3B 1.415(6) . ?
C2B H2B 0.9500 . ?
C8B C7B 1.395(6) . ?
C8B C13B 1.414(5) . ?
C8B C9B 1.421(6) . ?
C3B N1B 1.354(6) . ?
C3B C4B 1.435(6) . ?
C11B C10B 1.437(5) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C7B H7B 0.9500 . ?
C9B C10B 1.360(6) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
N1B C14B 1.460(7) . ?
N1B C15B 1.462(6) . ?
C5B C4B 1.362(6) . ?
C5B H5B 0.9500 . ?
C4B H4B 0.9500 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
O1C C1C 1.298(14) . ?
O1C H1C 0.8400 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C2C C1C 1.566(13) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
O2C C3C 1.377(18) . ?
O2C H2C 0.8400 . ?
C3C C4C 1.513(18) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
Cl3B Cl3B 1.404(12) 2_656 ?

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
C17 O9 H9 109.5 . . ?
C15 O7 H7 109.5 . . ?
C16 O8 H8 109.5 . . ?
C22 O10 H10 109.5 . . ?
C1 O1 H1 109.0 . . ?
C10 O6 H6 109.5 . . ?
O8 C16 C17 121.1(4) . . ?
O8 C16 C15 118.1(5) . . ?
C17 C16 C15 120.8(4) . . ?
C3 O3 H3 109.5 . . ?
O9 C17 C16 114.2(4) . . ?
O9 C17 C18 125.0(5) . . ?
C16 C17 C18 120.8(4) . . ?
C9 O5 H5 109.5 . . ?
C23 O11 H11 109.5 . . ?
O7 C15 C16 115.6(4) . . ?
O7 C15 C20 124.0(4) . . ?
C16 C15 C20 120.3(5) . . ?
C22 C27 C26 117.7(4) . . ?
C22 C27 C21 120.3(4) . . ?
C26 C27 C21 121.9(5) . . ?
C2 O2 H2 109.5 . . ?
C24 O12 H12 109.2 . . ?
C18 C19 C20 123.4(4) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C15 117.6(5) . . ?
C19 C20 C14 122.8(4) . . ?
C15 C20 C14 119.6(5) . . ?
O2 C2 C3 121.0(5) . . ?
O2 C2 C1 119.2(7) . . ?
C3 C2 C1 119.8(5) . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 O12 121.2(5) . . ?
C23 C24 O12 118.6(6) . . ?
O11 C23 C24 121.3(4) . . ?
O11 C23 C22 118.3(5) . . ?
C24 C23 C22 120.3(6) . . ?
O5 C9 C8 116.7(5) . . ?
O5 C9 C10 124.0(5) . . ?
C8 C9 C10 119.3(6) . . ?
C27 C26 C25 122.8(6) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C27 C22 O10 120.7(4) . . ?
C27 C22 C23 120.7(5) . . ?
O10 C22 C23 118.4(5) . . ?
O6 C10 C11 116.9(4) . . ?
O6 C10 C9 122.8(6) . . ?
C11 C10 C9 120.2(5) . . ?
C8 O4 H4 109.5 . . ?
C18 C21 C27 109.7(4) . . ?
C18 C21 C33 114.7(5) . . ?
C27 C21 C33 111.4(4) . . ?
C18 C21 H21 106.9 . . ?
C27 C21 H21 106.9 . . ?
C33 C21 H21 106.9 . . ?
C8 C13 C12 117.9(5) . . ?
C8 C13 C7 121.8(5) . . ?
C12 C13 C7 120.2(6) . . ?
C6 C5 C4 123.3(5) . . ?
C6 C5 H13 118.3 . . ?
C4 C5 H13 118.3 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 C14 119.6(6) . . ?
C10 C11 C14 121.7(5) . . ?
C6 C28 C25 109.7(4) . . ?
C6 C28 C35 114.2(6) . . ?
C25 C28 C35 111.3(4) . . ?
C6 C28 H28 107.1 . . ?
C25 C28 H28 107.1 . . ?
C35 C28 H28 107.1 . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 C21 123.1(4) . . ?
C17 C18 C21 119.7(5) . . ?
C36 C35 C28 112.5(6) . . ?
C36 C35 H35A 109.1 . . ?
C28 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C28 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C11 C12 C13 122.2(6) . . ?
C11 C12 H15 118.9 . . ?
C13 C12 H15 118.9 . . ?
C24 C25 C26 118.2(5) . . ?
C24 C25 C28 121.3(5) . . ?
C26 C25 C28 120.5(6) . . ?
O3 C3 C2 120.5(4) . . ?
O3 C3 C4 118.8(7) . . ?
C2 C3 C4 120.8(6) . . ?
C20 C14 C11 110.3(4) . . ?
C20 C14 C31 114.7(6) . . ?
C11 C14 C31 109.9(4) . . ?
C20 C14 H14 107.2 . . ?
C11 C14 H14 107.2 . . ?
C31 C14 H14 107.2 . . ?
C5 C4 C3 117.5(7) . . ?
C5 C4 C7 124.5(5) . . ?
C3 C4 C7 118.1(6) . . ?
C1 C6 C5 116.7(6) . . ?
C1 C6 C28 120.2(7) . . ?
C5 C6 C28 123.1(5) . . ?
C34 C33 C21 113.6(5) . . ?
C34 C33 H33A 108.8 . . ?
C21 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C21 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C1 C6 122.0(6) . . ?
O1 C1 C2 116.1(5) . . ?
C6 C1 C2 121.9(8) . . ?
C32 C31 C14 111.4(7) . . ?
C32 C31 H31A 109.4 . . ?
C14 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C14 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C4 C7 C13 109.7(5) . . ?
C4 C7 C29 114.9(6) . . ?
C13 C7 C29 111.0(5) . . ?
C4 C7 H16 106.9 . . ?
C13 C7 H16 106.9 . . ?
C29 C7 H16 106.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C29 C7 111.9(6) . . ?
C30 C29 H29A 109.2 . . ?
C7 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C7 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C13 C8 C9 121.6(5) . . ?
C13 C8 O4 121.4(5) . . ?
C9 C8 O4 116.9(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1B O1B C13B 120.7(3) . . ?
C11B N2B C17B 122.3(3) . . ?
C11B N2B C16B 119.8(3) . . ?
C17B N2B C16B 117.9(3) . . ?
C7B C6B C1B 119.3(4) . . ?
C7B C6B C5B 124.8(4) . . ?
C1B C6B C5B 115.9(4) . . ?
C13B C12B C11B 119.6(3) . . ?
C13B C12B H12B 120.2 . . ?
C11B C12B H12B 120.2 . . ?
C2B C1B O1B 115.7(3) . . ?
C2B C1B C6B 124.1(4) . . ?
O1B C1B C6B 120.2(3) . . ?
C1B C2B C3B 119.0(4) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B H2B 120.5 . . ?
C7B C8B C13B 119.1(4) . . ?
C7B C8B C9B 125.2(4) . . ?
C13B C8B C9B 115.7(4) . . ?
O1B C13B C12B 115.9(3) . . ?
O1B C13B C8B 120.4(3) . . ?
C12B C13B C8B 123.7(4) . . ?
N1B C3B C2B 120.0(4) . . ?
N1B C3B C4B 121.5(4) . . ?
C2B C3B C4B 118.4(4) . . ?
N2B C11B C12B 121.0(3) . . ?
N2B C11B C10B 121.1(3) . . ?
C12B C11B C10B 118.0(4) . . ?
N2B C17B H17A 109.5 . . ?
N2B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
N2B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C6B C7B C8B 120.2(4) . . ?
C6B C7B H7B 119.9 . . ?
C8B C7B H7B 119.9 . . ?
C10B C9B C8B 122.4(4) . . ?
C10B C9B H9B 118.8 . . ?
C8B C9B H9B 118.8 . . ?
C9B C10B C11B 120.7(4) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B H10B 119.7 . . ?
C3B N1B C14B 120.4(4) . . ?
C3B N1B C15B 123.5(4) . . ?
C14B N1B C15B 116.2(4) . . ?
C4B C5B C6B 121.6(4) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B H5B 119.2 . . ?
C5B C4B C3B 121.0(4) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
N1B C15B H15A 109.5 . . ?
N1B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
N1B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
N2B C16B H16A 109.5 . . ?
N2B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
N2B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
N1B C14B H14A 109.5 . . ?
N1B C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
N1B C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O1C C1C C2C 115.9(8) . . ?
O1C C1C H1C1 108.3 . . ?
C2C C1C H1C1 108.3 . . ?
O1C C1C H1C2 108.3 . . ?
C2C C1C H1C2 108.3 . . ?
H1C1 C1C H1C2 107.4 . . ?
C3C O2C H2C 109.5 . . ?
O2C C3C C4C 112.2(11) . . ?
O2C C3C H3C1 109.2 . . ?
C4C C3C H3C1 109.2 . . ?
O2C C3C H3C2 109.2 . . ?
C4C C3C H3C2 109.2 . . ?
H3C1 C3C H3C2 107.9 . . ?
C3C C4C H4C1 109.5 . . ?
C3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 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
O8 C16 C17 O9 -0.1(6) . . . . ?
C15 C16 C17 O9 178.1(4) . . . . ?
O8 C16 C17 C18 -177.7(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
O8 C16 C15 O7 0.4(6) . . . . ?
C17 C16 C15 O7 -177.8(4) . . . . ?
O8 C16 C15 C20 178.8(4) . . . . ?
C17 C16 C15 C20 0.6(7) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C18 C19 C20 C14 -179.1(4) . . . . ?
O7 C15 C20 C19 177.4(4) . . . . ?
C16 C15 C20 C19 -0.8(6) . . . . ?
O7 C15 C20 C14 -3.4(7) . . . . ?
C16 C15 C20 C14 178.3(4) . . . . ?
C25 C24 C23 O11 177.4(4) . . . . ?
O12 C24 C23 O11 -0.3(6) . . . . ?
C25 C24 C23 C22 0.3(6) . . . . ?
O12 C24 C23 C22 -177.5(4) . . . . ?
C22 C27 C26 C25 -1.6(7) . . . . ?
C21 C27 C26 C25 -179.1(4) . . . . ?
C26 C27 C22 O10 -172.5(4) . . . . ?
C21 C27 C22 O10 5.0(6) . . . . ?
C26 C27 C22 C23 2.9(7) . . . . ?
C21 C27 C22 C23 -179.6(4) . . . . ?
O11 C23 C22 C27 -179.4(4) . . . . ?
C24 C23 C22 C27 -2.2(6) . . . . ?
O11 C23 C22 O10 -3.9(6) . . . . ?
C24 C23 C22 O10 173.3(4) . . . . ?
O5 C9 C10 O6 2.6(7) . . . . ?
C8 C9 C10 O6 -176.5(5) . . . . ?
O5 C9 C10 C11 179.8(4) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C22 C27 C21 C18 -108.1(5) . . . . ?
C26 C27 C21 C18 69.3(5) . . . . ?
C22 C27 C21 C33 123.8(5) . . . . ?
C26 C27 C21 C33 -58.8(7) . . . . ?
O6 C10 C11 C12 175.9(4) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
O6 C10 C11 C14 -4.6(6) . . . . ?
C9 C10 C11 C14 178.1(4) . . . . ?
C20 C19 C18 C17 1.0(6) . . . . ?
C20 C19 C18 C21 178.9(4) . . . . ?
O9 C17 C18 C19 -178.6(4) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
O9 C17 C18 C21 3.4(6) . . . . ?
C16 C17 C18 C21 -179.2(4) . . . . ?
C27 C21 C18 C19 -103.8(5) . . . . ?
C33 C21 C18 C19 22.5(6) . . . . ?
C27 C21 C18 C17 74.1(5) . . . . ?
C33 C21 C18 C17 -159.7(4) . . . . ?
C6 C28 C35 C36 -175.0(4) . . . . ?
C25 C28 C35 C36 60.0(6) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C14 C11 C12 C13 -177.9(5) . . . . ?
C8 C13 C12 C11 -1.0(8) . . . . ?
C7 C13 C12 C11 179.6(5) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
O12 C24 C25 C26 178.6(4) . . . . ?
C23 C24 C25 C28 -177.3(4) . . . . ?
O12 C24 C25 C28 0.4(7) . . . . ?
C27 C26 C25 C24 -0.2(7) . . . . ?
C27 C26 C25 C28 178.0(4) . . . . ?
C6 C28 C25 C24 107.9(6) . . . . ?
C35 C28 C25 C24 -124.6(5) . . . . ?
C6 C28 C25 C26 -70.3(6) . . . . ?
C35 C28 C25 C26 57.2(7) . . . . ?
O2 C2 C3 O3 1.9(7) . . . . ?
C1 C2 C3 O3 -179.5(4) . . . . ?
O2 C2 C3 C4 -178.8(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C19 C20 C14 C11 108.9(5) . . . . ?
C15 C20 C14 C11 -70.2(6) . . . . ?
C19 C20 C14 C31 -15.8(6) . . . . ?
C15 C20 C14 C31 165.1(4) . . . . ?
C12 C11 C14 C20 -70.4(6) . . . . ?
C10 C11 C14 C20 110.1(6) . . . . ?
C12 C11 C14 C31 57.0(7) . . . . ?
C10 C11 C14 C31 -122.5(6) . . . . ?
C6 C5 C4 C3 0.6(7) . . . . ?
C6 C5 C4 C7 179.7(4) . . . . ?
O3 C3 C4 C5 179.0(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
O3 C3 C4 C7 -0.1(6) . . . . ?
C2 C3 C4 C7 -179.4(4) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C4 C5 C6 C28 -178.5(4) . . . . ?
C25 C28 C6 C1 -69.5(6) . . . . ?
C35 C28 C6 C1 164.7(4) . . . . ?
C25 C28 C6 C5 108.4(6) . . . . ?
C35 C28 C6 C5 -17.4(6) . . . . ?
C18 C21 C33 C34 175.4(4) . . . . ?
C27 C21 C33 C34 -59.3(6) . . . . ?
C5 C6 C1 O1 178.5(4) . . . . ?
C28 C6 C1 O1 -3.4(7) . . . . ?
C5 C6 C1 C2 0.0(7) . . . . ?
C28 C6 C1 C2 178.0(4) . . . . ?
O2 C2 C1 O1 0.3(6) . . . . ?
C3 C2 C1 O1 -178.3(4) . . . . ?
O2 C2 C1 C6 179.0(4) . . . . ?
C3 C2 C1 C6 0.4(7) . . . . ?
C20 C14 C31 C32 -173.0(4) . . . . ?
C11 C14 C31 C32 62.0(7) . . . . ?
C5 C4 C7 C13 -106.6(5) . . . . ?
C3 C4 C7 C13 72.5(5) . . . . ?
C5 C4 C7 C29 19.3(6) . . . . ?
C3 C4 C7 C29 -161.6(4) . . . . ?
C8 C13 C7 C4 -114.7(7) . . . . ?
C12 C13 C7 C4 64.6(6) . . . . ?
C8 C13 C7 C29 117.2(7) . . . . ?
C12 C13 C7 C29 -63.4(8) . . . . ?
C4 C7 C29 C30 172.1(5) . . . . ?
C13 C7 C29 C30 -62.6(7) . . . . ?
C12 C13 C8 C9 0.2(9) . . . . ?
C7 C13 C8 C9 179.5(6) . . . . ?
C12 C13 C8 O4 -177.6(6) . . . . ?
C7 C13 C8 O4 1.8(10) . . . . ?
O5 C9 C8 C13 -179.3(5) . . . . ?
C10 C9 C8 C13 0.0(9) . . . . ?
O5 C9 C8 O4 -1.4(8) . . . . ?
C10 C9 C8 O4 177.8(5) . . . . ?
C13B O1B C1B C2B -178.5(3) . . . . ?
C13B O1B C1B C6B 1.5(5) . . . . ?
C7B C6B C1B C2B 179.7(4) . . . . ?
C5B C6B C1B C2B 0.0(6) . . . . ?
C7B C6B C1B O1B -0.2(6) . . . . ?
C5B C6B C1B O1B -179.9(3) . . . . ?
O1B C1B C2B C3B -179.3(3) . . . . ?
C6B C1B C2B C3B 0.8(6) . . . . ?
C1B O1B C13B C12B 177.7(3) . . . . ?
C1B O1B C13B C8B -1.9(5) . . . . ?
C11B C12B C13B O1B -179.9(3) . . . . ?
C11B C12B C13B C8B -0.4(6) . . . . ?
C7B C8B C13B O1B 1.1(6) . . . . ?
C9B C8B C13B O1B 179.4(4) . . . . ?
C7B C8B C13B C12B -178.4(4) . . . . ?
C9B C8B C13B C12B -0.1(6) . . . . ?
C1B C2B C3B N1B 179.1(4) . . . . ?
C1B C2B C3B C4B -1.0(6) . . . . ?
C17B N2B C11B C12B 178.8(4) . . . . ?
C16B N2B C11B C12B -2.8(6) . . . . ?
C17B N2B C11B C10B -1.6(6) . . . . ?
C16B N2B C11B C10B 176.8(4) . . . . ?
C13B C12B C11B N2B -179.8(4) . . . . ?
C13B C12B C11B C10B 0.6(6) . . . . ?
C1B C6B C7B C8B -0.5(6) . . . . ?
C5B C6B C7B C8B 179.1(4) . . . . ?
C13B C8B C7B C6B 0.1(6) . . . . ?
C9B C8B C7B C6B -178.0(4) . . . . ?
C7B C8B C9B C10B 178.6(4) . . . . ?
C13B C8B C9B C10B 0.4(6) . . . . ?
C8B C9B C10B C11B -0.2(7) . . . . ?
N2B C11B C10B C9B 180.0(4) . . . . ?
C12B C11B C10B C9B -0.4(6) . . . . ?
C2B C3B N1B C14B 2.7(7) . . . . ?
C4B C3B N1B C14B -177.2(4) . . . . ?
C2B C3B N1B C15B -177.9(4) . . . . ?
C4B C3B N1B C15B 2.2(7) . . . . ?
C7B C6B C5B C4B 179.8(4) . . . . ?
C1B C6B C5B C4B -0.5(6) . . . . ?
C6B C5B C4B C3B 0.3(6) . . . . ?
N1B C3B C4B C5B -179.6(4) . . . . ?
C2B C3B C4B C5B 0.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.086

