# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 O8, 2(C6 H16 N), C H4 O'
_chemical_formula_sum            'C49 H74 N2 O9'
_chemical_formula_weight         835.10

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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   11.6120(2)
_cell_length_b                   14.5363(2)
_cell_length_c                   27.4010(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0186(14)
_cell_angle_gamma                90.00
_cell_volume                     4539.90(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8165
_cell_measurement_theta_min      3.9070
_cell_measurement_theta_max      75.2780

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9070
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16003
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         69.98
_reflns_number_total             8547
_reflns_number_gt                7434
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SIR-2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, <i>et al.</i>, 2008)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.7158P] where P=(Fo^2^+2Fc^2^)/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         8547
_refine_ls_number_parameters     596
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.62735(9) 0.15471(7) 0.56793(4) 0.0263(2) Uani 1 1 d D . .
H1O H 0.6995(14) 0.1459(14) 0.5824(7) 0.039 Uiso 1 1 d D . .
O2 O 0.52668(8) 0.24338(7) 0.72247(3) 0.0206(2) Uani 1 1 d . . .
O3 O 0.33135(9) 0.25484(7) 0.75845(4) 0.0241(2) Uani 1 1 d D . .
H3O H 0.3952(14) 0.2557(13) 0.7473(7) 0.036 Uiso 1 1 d D . .
O4 O -0.05676(9) 0.17452(7) 0.68463(4) 0.0220(2) Uani 1 1 d D . .
H4O H -0.0935(16) 0.1607(13) 0.6559(6) 0.033 Uiso 1 1 d D . .
O5 O -0.15722(8) 0.11452(6) 0.59442(3) 0.01844(19) Uani 1 1 d . . .
O6 O -0.07861(8) 0.06365(7) 0.43229(3) 0.0202(2) Uani 1 1 d D . .
H6O H -0.0135(14) 0.0630(13) 0.4221(7) 0.030 Uiso 1 1 d D . .
O7 O 0.12471(8) 0.05857(6) 0.40228(3) 0.01827(19) Uani 1 1 d D . .
H7O H 0.1434(16) 0.0026(10) 0.4055(7) 0.027 Uiso 1 1 d D . .
O8 O 0.52540(9) 0.10049(7) 0.47643(4) 0.0255(2) Uani 1 1 d D . .
H8O H 0.5618(17) 0.1178(14) 0.5045(6) 0.038 Uiso 1 1 d D . .
C1 C 0.49270(11) 0.27737(9) 0.56855(5) 0.0172(3) Uani 1 1 d . . .
C2 C 0.56866(11) 0.21176(9) 0.59459(5) 0.0186(3) Uani 1 1 d . . .
C3 C 0.58036(11) 0.20195(9) 0.64582(5) 0.0195(3) Uani 1 1 d . . .
H3 H 0.6339 0.1579 0.6628 0.023 Uiso 1 1 calc R . .
C4 C 0.51453(11) 0.25599(9) 0.67275(5) 0.0175(3) Uani 1 1 d . . .
C5 C 0.43649(11) 0.32237(9) 0.64739(5) 0.0166(2) Uani 1 1 d . . .
C6 C 0.42791(11) 0.33092(9) 0.59599(5) 0.0170(2) Uani 1 1 d . . .
H6 H 0.3753 0.3754 0.5788 0.020 Uiso 1 1 calc R . .
C7 C 0.36043(11) 0.37740(9) 0.67661(5) 0.0176(3) Uani 1 1 d . . .
H7 H 0.4055 0.3809 0.7115 0.021 Uiso 1 1 calc R . .
C8 C 0.33650(12) 0.47721(9) 0.65921(5) 0.0206(3) Uani 1 1 d . . .
H8A H 0.3080 0.4779 0.6228 0.025 Uiso 1 1 calc R . .
H8B H 0.2738 0.5031 0.6750 0.025 Uiso 1 1 calc R . .
C9 C 0.44503(13) 0.53753(10) 0.67190(5) 0.0252(3) Uani 1 1 d . . .
H9A H 0.4256 0.6003 0.6602 0.038 Uiso 1 1 calc R . .
H9B H 0.5068 0.5130 0.6557 0.038 Uiso 1 1 calc R . .
H9C H 0.4727 0.5381 0.7080 0.038 Uiso 1 1 calc R . .
C10 C 0.24761(11) 0.32533(9) 0.67911(5) 0.0175(3) Uani 1 1 d . . .
C11 C 0.23956(12) 0.26757(9) 0.71945(5) 0.0192(3) Uani 1 1 d . . .
C12 C 0.13612(12) 0.22027(9) 0.72082(5) 0.0207(3) Uani 1 1 d . . .
H12 H 0.1310 0.1827 0.7487 0.025 Uiso 1 1 calc R . .
C13 C 0.03998(12) 0.22717(9) 0.68186(5) 0.0186(3) Uani 1 1 d . . .
C14 C 0.04391(11) 0.28593(9) 0.64157(5) 0.0174(3) Uani 1 1 d . . .
C15 C 0.14891(11) 0.33250(9) 0.64144(5) 0.0174(2) Uani 1 1 d . . .
H15 H 0.1533 0.3714 0.6140 0.021 Uiso 1 1 calc R . .
C16 C -0.06264(11) 0.29799(9) 0.59992(5) 0.0174(3) Uani 1 1 d . . .
H16 H -0.1324 0.2793 0.6141 0.021 Uiso 1 1 calc R . .
C17 C -0.08333(12) 0.39898(9) 0.58351(5) 0.0209(3) Uani 1 1 d . . .
H17A H -0.0756 0.4386 0.6133 0.025 Uiso 1 1 calc R . .
H17B H -0.0224 0.4178 0.5647 0.025 Uiso 1 1 calc R . .
C18 C -0.20425(14) 0.41340(10) 0.55112(6) 0.0315(3) Uani 1 1 d . . .
H18A H -0.2139 0.4783 0.5415 0.047 Uiso 1 1 calc R . .
H18B H -0.2649 0.3959 0.5698 0.047 Uiso 1 1 calc R . .
H18C H -0.2117 0.3752 0.5212 0.047 Uiso 1 1 calc R . .
C19 C -0.05954(11) 0.23344(9) 0.55628(5) 0.0166(2) Uani 1 1 d . . .
C20 C -0.11235(11) 0.14618(9) 0.55503(5) 0.0166(2) Uani 1 1 d . . .
C21 C -0.11890(11) 0.09194(9) 0.51247(5) 0.0181(3) Uani 1 1 d . . .
H21 H -0.1591 0.0347 0.5102 0.022 Uiso 1 1 calc R . .
C22 C -0.06710(11) 0.12095(9) 0.47346(5) 0.0170(2) Uani 1 1 d . . .
C23 C -0.00760(11) 0.20448(9) 0.47487(5) 0.0165(2) Uani 1 1 d . . .
C24 C -0.00627(11) 0.25885(9) 0.51694(5) 0.0172(2) Uani 1 1 d . . .
H24 H 0.0332 0.3164 0.5188 0.021 Uiso 1 1 calc R . .
C25 C 0.05435(11) 0.23323(9) 0.43284(5) 0.0174(3) Uani 1 1 d . . .
H25 H 0.0148 0.1994 0.4025 0.021 Uiso 1 1 calc R . .
C26 C 0.04102(12) 0.33635(9) 0.42054(5) 0.0213(3) Uani 1 1 d . . .
H26A H 0.0730 0.3725 0.4507 0.026 Uiso 1 1 calc R . .
H26B H 0.0873 0.3516 0.3948 0.026 Uiso 1 1 calc R . .
C27 C -0.08687(13) 0.36352(11) 0.40182(6) 0.0298(3) Uani 1 1 d . . .
H27A H -0.0914 0.4295 0.3944 0.045 Uiso 1 1 calc R . .
H27B H -0.1327 0.3497 0.4275 0.045 Uiso 1 1 calc R . .
H27C H -0.1185 0.3287 0.3716 0.045 Uiso 1 1 calc R . .
C28 C 0.18155(11) 0.20063(9) 0.44387(4) 0.0168(2) Uani 1 1 d . . .
C29 C 0.21150(11) 0.11257(9) 0.42903(4) 0.0171(3) Uani 1 1 d . . .
C30 C 0.32661(12) 0.08143(9) 0.44077(5) 0.0190(3) Uani 1 1 d . . .
H30 H 0.3456 0.0220 0.4303 0.023 Uiso 1 1 calc R . .
C31 C 0.41437(12) 0.13656(9) 0.46774(5) 0.0190(3) Uani 1 1 d . . .
C32 C 0.38843(12) 0.22476(9) 0.48317(5) 0.0179(3) Uani 1 1 d . . .
C33 C 0.27189(12) 0.25362(9) 0.47074(5) 0.0172(3) Uani 1 1 d . . .
H33 H 0.2530 0.3131 0.4812 0.021 Uiso 1 1 calc R . .
C34 C 0.48401(11) 0.28640(9) 0.51241(5) 0.0189(3) Uani 1 1 d . . .
H34 H 0.5601 0.2631 0.5052 0.023 Uiso 1 1 calc R . .
C35 C 0.47353(13) 0.38617(9) 0.49452(5) 0.0225(3) Uani 1 1 d . . .
H35A H 0.3954 0.4104 0.4974 0.027 Uiso 1 1 calc R . .
H35B H 0.5337 0.4239 0.5161 0.027 Uiso 1 1 calc R . .
C36 C 0.48941(18) 0.39463(12) 0.44067(6) 0.0372(4) Uani 1 1 d . . .
H36A H 0.4822 0.4593 0.4305 0.056 Uiso 1 1 calc R . .
H36B H 0.4290 0.3583 0.4192 0.056 Uiso 1 1 calc R . .
H36C H 0.5672 0.3717 0.4378 0.056 Uiso 1 1 calc R . .
N1 N 0.27800(11) -0.01380(9) 0.63594(4) 0.0257(3) Uani 1 1 d D . .
H1N H 0.2157(14) -0.0364(12) 0.6135(6) 0.031 Uiso 1 1 d D . .
C37 C 0.28182(16) 0.09004(12) 0.62806(6) 0.0310(4) Uani 0.89 1 d PDU A 1
H37A H 0.2236 0.1200 0.6449 0.037 Uiso 0.89 1 calc PR A 1
H37B H 0.3605 0.1134 0.6435 0.037 Uiso 0.89 1 calc PR A 1
C37B C 0.3402(11) 0.0407(8) 0.6023(5) 0.034(2) Uani 0.11 1 d PDU A 2
H37C H 0.3662 -0.0009 0.5779 0.040 Uiso 0.11 1 calc PR A 2
H37D H 0.4105 0.0705 0.6221 0.040 Uiso 0.11 1 calc PR A 2
C38 C 0.25642(18) 0.11556(12) 0.57427(6) 0.0411(4) Uani 1 1 d DU . .
H38A H 0.2592 0.1826 0.5710 0.062 Uiso 0.89 1 calc PR A 1
H38B H 0.1782 0.0933 0.5589 0.062 Uiso 0.89 1 calc PR A 1
H38C H 0.3152 0.0875 0.5576 0.062 Uiso 0.89 1 calc PR A 1
H38D H 0.2977 0.1509 0.5524 0.062 Uiso 0.11 1 calc PR A 2
H38E H 0.2315 0.1570 0.5985 0.062 Uiso 0.11 1 calc PR A 2
H38F H 0.1874 0.0858 0.5543 0.062 Uiso 0.11 1 calc PR A 2
C39 C 0.25378(16) -0.03276(15) 0.68727(6) 0.0340(4) Uani 0.89 1 d PDU A 1
H39A H 0.2811 -0.0956 0.6976 0.041 Uiso 0.89 1 calc PR A 1
H39B H 0.2990 0.0112 0.7111 0.041 Uiso 0.89 1 calc PR A 1
C39B C 0.2233(12) 0.0335(9) 0.6722(5) 0.032(2) Uani 0.11 1 d PDU A 2
H39C H 0.1883 0.0917 0.6575 0.038 Uiso 0.11 1 calc PR A 2
H39D H 0.2842 0.0493 0.7015 0.038 Uiso 0.11 1 calc PR A 2
C40 C 0.12694(15) -0.02466(12) 0.68942(6) 0.0336(3) Uani 1 1 d DU . .
H40A H 0.1157 -0.0376 0.7233 0.050 Uiso 0.89 1 calc PR A 1
H40B H 0.0818 -0.0689 0.6664 0.050 Uiso 0.89 1 calc PR A 1
H40C H 0.0998 0.0379 0.6800 0.050 Uiso 0.89 1 calc PR A 1
H40D H 0.0928 0.0103 0.7137 0.050 Uiso 0.11 1 calc PR A 2
H40E H 0.1614 -0.0817 0.7047 0.050 Uiso 0.11 1 calc PR A 2
H40F H 0.0655 -0.0395 0.6607 0.050 Uiso 0.11 1 calc PR A 2
C41 C 0.38755(16) -0.05958(15) 0.62764(7) 0.0384(4) Uani 0.89 1 d PDU A 1
H41A H 0.4518 -0.0467 0.6562 0.046 Uiso 0.89 1 calc PR A 1
H41B H 0.4103 -0.0338 0.5974 0.046 Uiso 0.89 1 calc PR A 1
C41B C 0.3392(15) -0.1012(9) 0.6606(5) 0.043(3) Uani 0.11 1 d PDU A 2
H41C H 0.4107 -0.0837 0.6847 0.051 Uiso 0.11 1 calc PR A 2
H41D H 0.2859 -0.1340 0.6789 0.051 Uiso 0.11 1 calc PR A 2
C42 C 0.3715(2) -0.16319(15) 0.62166(9) 0.0578(5) Uani 1 1 d DU . .
H42A H 0.4446 -0.1910 0.6159 0.087 Uiso 0.89 1 calc PR A 1
H42B H 0.3083 -0.1762 0.5933 0.087 Uiso 0.89 1 calc PR A 1
H42C H 0.3512 -0.1891 0.6519 0.087 Uiso 0.89 1 calc PR A 1
H42D H 0.4103 -0.2184 0.6375 0.087 Uiso 0.11 1 calc PR A 2
H42E H 0.4248 -0.1307 0.6038 0.087 Uiso 0.11 1 calc PR A 2
H42F H 0.3004 -0.1810 0.5982 0.087 Uiso 0.11 1 calc PR A 2
N2 N 0.21469(10) 0.17546(8) 0.27125(4) 0.0230(2) Uani 1 1 d D . .
H2N H 0.1492(14) 0.2071(12) 0.2519(6) 0.028 Uiso 1 1 d D . .
C43 C 0.25263(17) 0.23118(12) 0.31736(6) 0.0403(4) Uani 1 1 d . . .
H43A H 0.3212 0.2011 0.3384 0.048 Uiso 1 1 calc R . .
H43B H 0.1883 0.2325 0.3364 0.048 Uiso 1 1 calc R . .
C44 C 0.2849(2) 0.32876(13) 0.30649(9) 0.0556(6) Uani 1 1 d . . .
H44A H 0.3092 0.3622 0.3378 0.083 Uiso 1 1 calc R . .
H44B H 0.2168 0.3594 0.2864 0.083 Uiso 1 1 calc R . .
H44C H 0.3496 0.3280 0.2882 0.083 Uiso 1 1 calc R . .
C45 C 0.30908(14) 0.16511(13) 0.24153(7) 0.0391(4) Uani 1 1 d . . .
H45A H 0.3787 0.1367 0.2627 0.047 Uiso 1 1 calc R . .
H45B H 0.3322 0.2269 0.2316 0.047 Uiso 1 1 calc R . .
C46 C 0.2726(2) 0.10724(14) 0.19555(7) 0.0521(6) Uani 1 1 d . . .
H46A H 0.3379 0.1030 0.1776 0.078 Uiso 1 1 calc R . .
H46B H 0.2049 0.1356 0.1740 0.078 Uiso 1 1 calc R . .
H46C H 0.2515 0.0454 0.2051 0.078 Uiso 1 1 calc R . .
C47 C 0.16373(13) 0.08540(10) 0.28309(6) 0.0257(3) Uani 1 1 d . . .
H47A H 0.1203 0.0583 0.2518 0.031 Uiso 1 1 calc R . .
H47B H 0.1064 0.0973 0.3048 0.031 Uiso 1 1 calc R . .
C48 C 0.25167(14) 0.01560(11) 0.30825(6) 0.0302(3) Uani 1 1 d . . .
H48A H 0.2106 -0.0408 0.3146 0.045 Uiso 1 1 calc R . .
H48B H 0.2939 0.0407 0.3398 0.045 Uiso 1 1 calc R . .
H48C H 0.3076 0.0015 0.2867 0.045 Uiso 1 1 calc R . .
O9 O 0.51394(10) 0.05719(8) 0.74059(4) 0.0288(2) Uani 1 1 d D . .
H9O H 0.5191(19) 0.1166(11) 0.7346(8) 0.043 Uiso 1 1 d D . .
C49 C 0.47637(15) 0.04695(12) 0.78660(6) 0.0342(3) Uani 1 1 d . . .
H49A H 0.5399 0.0652 0.8138 0.051 Uiso 1 1 calc R . .
H49B H 0.4556 -0.0175 0.7910 0.051 Uiso 1 1 calc R . .
H49C H 0.4077 0.0860 0.7868 0.051 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0222(5) 0.0329(5) 0.0226(5) -0.0072(4) 0.0011(4) 0.0092(4)
O2 0.0217(5) 0.0247(5) 0.0145(4) 0.0014(4) 0.0010(4) 0.0004(4)
O3 0.0223(5) 0.0324(5) 0.0166(5) 0.0029(4) 0.0014(4) -0.0012(4)
O4 0.0231(5) 0.0250(5) 0.0185(5) -0.0008(4) 0.0051(4) -0.0066(4)
O5 0.0208(4) 0.0186(4) 0.0169(4) -0.0011(3) 0.0060(3) -0.0021(4)
O6 0.0224(5) 0.0223(5) 0.0164(4) -0.0059(4) 0.0047(4) -0.0047(4)
O7 0.0212(4) 0.0157(4) 0.0174(4) -0.0022(3) 0.0023(3) -0.0009(4)
O8 0.0211(5) 0.0274(5) 0.0260(5) -0.0078(4) -0.0009(4) 0.0045(4)
C1 0.0174(6) 0.0178(6) 0.0161(6) -0.0020(5) 0.0023(5) -0.0037(5)
C2 0.0163(6) 0.0196(6) 0.0196(6) -0.0046(5) 0.0032(5) 0.0003(5)
C3 0.0175(6) 0.0197(6) 0.0195(6) 0.0001(5) -0.0009(5) 0.0020(5)
C4 0.0177(6) 0.0189(6) 0.0148(6) -0.0009(5) 0.0004(5) -0.0036(5)
C5 0.0167(6) 0.0154(6) 0.0170(6) -0.0022(5) 0.0019(5) -0.0025(5)
C6 0.0173(6) 0.0149(6) 0.0178(6) 0.0004(5) 0.0011(5) -0.0008(5)
C7 0.0193(6) 0.0180(6) 0.0152(6) -0.0023(5) 0.0025(5) -0.0006(5)
C8 0.0233(6) 0.0182(6) 0.0203(6) -0.0019(5) 0.0041(5) 0.0014(5)
C9 0.0303(7) 0.0200(7) 0.0255(7) -0.0005(5) 0.0056(6) -0.0031(6)
C10 0.0205(6) 0.0161(6) 0.0166(6) -0.0039(5) 0.0053(5) -0.0008(5)
C11 0.0218(6) 0.0202(6) 0.0154(6) -0.0034(5) 0.0028(5) 0.0007(5)
C12 0.0262(7) 0.0210(6) 0.0160(6) -0.0002(5) 0.0068(5) -0.0007(5)
C13 0.0210(6) 0.0175(6) 0.0187(6) -0.0035(5) 0.0074(5) -0.0015(5)
C14 0.0204(6) 0.0162(6) 0.0161(6) -0.0038(5) 0.0045(5) 0.0004(5)
C15 0.0222(6) 0.0152(6) 0.0157(6) -0.0016(5) 0.0057(5) 0.0003(5)
C16 0.0184(6) 0.0164(6) 0.0180(6) -0.0022(5) 0.0047(5) -0.0003(5)
C17 0.0244(7) 0.0169(6) 0.0215(6) -0.0026(5) 0.0044(5) 0.0011(5)
C18 0.0300(8) 0.0245(7) 0.0369(8) 0.0014(6) -0.0013(6) 0.0055(6)
C19 0.0160(6) 0.0168(6) 0.0163(6) -0.0014(5) 0.0012(5) 0.0013(5)
C20 0.0151(6) 0.0184(6) 0.0164(6) 0.0004(5) 0.0030(5) 0.0002(5)
C21 0.0184(6) 0.0169(6) 0.0184(6) -0.0015(5) 0.0021(5) -0.0024(5)
C22 0.0175(6) 0.0175(6) 0.0150(6) -0.0034(5) 0.0006(5) 0.0006(5)
C23 0.0164(6) 0.0170(6) 0.0157(6) 0.0006(5) 0.0018(5) 0.0011(5)
C24 0.0178(6) 0.0148(6) 0.0183(6) -0.0007(5) 0.0020(5) -0.0009(5)
C25 0.0205(6) 0.0171(6) 0.0142(6) 0.0001(5) 0.0022(5) -0.0008(5)
C26 0.0252(7) 0.0185(6) 0.0202(6) 0.0039(5) 0.0045(5) 0.0014(5)
C27 0.0295(8) 0.0270(7) 0.0320(8) 0.0086(6) 0.0036(6) 0.0060(6)
C28 0.0219(6) 0.0170(6) 0.0122(6) 0.0021(5) 0.0047(5) 0.0001(5)
C29 0.0221(6) 0.0176(6) 0.0116(5) -0.0002(5) 0.0034(5) -0.0027(5)
C30 0.0249(7) 0.0167(6) 0.0157(6) -0.0013(5) 0.0043(5) 0.0015(5)
C31 0.0201(6) 0.0218(6) 0.0151(6) 0.0006(5) 0.0037(5) 0.0023(5)
C32 0.0221(6) 0.0194(6) 0.0127(6) 0.0004(5) 0.0043(5) -0.0022(5)
C33 0.0232(6) 0.0153(6) 0.0137(6) 0.0003(5) 0.0052(5) 0.0001(5)
C34 0.0200(6) 0.0200(6) 0.0169(6) -0.0019(5) 0.0041(5) -0.0014(5)
C35 0.0278(7) 0.0216(7) 0.0181(6) -0.0002(5) 0.0039(5) -0.0052(5)
C36 0.0606(11) 0.0309(8) 0.0217(7) 0.0017(6) 0.0115(7) -0.0107(8)
N1 0.0230(6) 0.0325(7) 0.0207(6) -0.0002(5) 0.0020(5) -0.0031(5)
C37 0.0378(9) 0.0299(9) 0.0266(8) -0.0068(7) 0.0094(7) -0.0135(7)
C37B 0.033(4) 0.045(5) 0.028(4) -0.018(4) 0.020(4) -0.017(4)
C38 0.0622(11) 0.0316(8) 0.0314(9) 0.0000(7) 0.0135(8) -0.0173(8)
C39 0.0325(9) 0.0495(11) 0.0191(8) 0.0044(8) 0.0025(7) -0.0031(8)
C39B 0.044(5) 0.031(5) 0.019(5) 0.001(4) 0.003(4) -0.006(5)
C40 0.0398(9) 0.0361(8) 0.0277(8) 0.0019(6) 0.0134(6) -0.0005(7)
C41 0.0261(8) 0.0537(12) 0.0361(10) -0.0052(9) 0.0078(7) 0.0035(8)
C41B 0.040(5) 0.049(5) 0.040(5) 0.003(5) 0.010(4) 0.006(5)
C42 0.0575(12) 0.0525(12) 0.0665(14) -0.0002(10) 0.0194(11) 0.0193(10)
N2 0.0220(6) 0.0244(6) 0.0217(6) 0.0047(5) 0.0020(5) 0.0000(5)
C43 0.0505(10) 0.0322(8) 0.0295(8) 0.0010(7) -0.0147(7) -0.0020(8)
C44 0.0541(12) 0.0332(9) 0.0657(13) -0.0002(9) -0.0235(10) -0.0079(9)
C45 0.0286(8) 0.0443(10) 0.0489(10) 0.0238(8) 0.0187(7) 0.0071(7)
C46 0.0719(13) 0.0565(12) 0.0370(10) 0.0205(9) 0.0335(9) 0.0353(11)
C47 0.0270(7) 0.0252(7) 0.0265(7) 0.0035(6) 0.0092(6) -0.0016(6)
C48 0.0376(8) 0.0269(7) 0.0289(8) 0.0067(6) 0.0135(6) 0.0045(6)
O9 0.0374(6) 0.0271(5) 0.0234(5) 0.0005(4) 0.0095(4) -0.0004(5)
C49 0.0418(9) 0.0375(9) 0.0249(7) 0.0053(6) 0.0103(7) 0.0025(7)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 C2 1.3696(16) . ?
O1 H1O 0.865(15) . ?
O2 C4 1.3550(16) . ?
O3 C11 1.3700(16) . ?
O3 H3O 0.854(15) . ?
O4 C13 1.3734(16) . ?
O4 H4O 0.845(15) . ?
O5 C20 1.3648(16) . ?
O6 C22 1.3881(15) . ?
O6 H6O 0.855(15) . ?
O7 C29 1.3735(16) . ?
O7 H7O 0.842(14) . ?
O8 C31 1.3698(16) . ?
O8 H8O 0.843(15) . ?
C1 C6 1.3976(18) . ?
C1 C2 1.3985(19) . ?
C1 C34 1.5281(17) . ?
C2 C3 1.3918(19) . ?
C3 C4 1.4004(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4124(18) . ?
C5 C6 1.3981(18) . ?
C5 C7 1.5268(17) . ?
C6 H6 0.9500 . ?
C7 C10 1.5259(18) . ?
C7 C8 1.5359(18) . ?
C7 H7 1.0000 . ?
C8 C9 1.5199(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.3921(18) . ?
C10 C11 1.4053(19) . ?
C11 C12 1.3908(19) . ?
C12 C13 1.3930(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.4035(19) . ?
C14 C15 1.3952(19) . ?
C14 C16 1.5245(18) . ?
C15 H15 0.9500 . ?
C16 C19 1.5259(17) . ?
C16 C17 1.5408(18) . ?
C16 H16 1.0000 . ?
C17 C18 1.525(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.3913(18) . ?
C19 C20 1.4066(18) . ?
C20 C21 1.3977(18) . ?
C21 C22 1.3886(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.3939(18) . ?
C23 C24 1.3954(18) . ?
C23 C25 1.5279(17) . ?
C24 H24 0.9500 . ?
C25 C28 1.5254(18) . ?
C25 C26 1.5378(18) . ?
C25 H25 1.0000 . ?
C26 C27 1.528(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.3930(18) . ?
C28 C29 1.4067(18) . ?
C29 C30 1.3895(19) . ?
C30 C31 1.3924(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.4007(19) . ?
C32 C33 1.3955(19) . ?
C32 C34 1.5286(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.5282(18) . ?
C34 H34 1.0000 . ?
C35 C36 1.527(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 C39B 1.451(11) . ?
N1 C41 1.491(2) . ?
N1 C37B 1.502(10) . ?
N1 C39 1.512(2) . ?
N1 C37 1.527(2) . ?
N1 C41B 1.547(12) . ?
N1 H1N 0.916(14) . ?
C37 C38 1.494(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37B C38 1.560(12) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 C40 1.490(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39B C40 1.546(11) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 C42 1.523(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41B C42 1.498(12) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
N2 C45 1.493(2) . ?
N2 C43 1.495(2) . ?
N2 C47 1.4975(18) . ?
N2 H2N 0.958(14) . ?
C43 C44 1.511(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.507(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.510(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O9 C49 1.4186(18) . ?
O9 H9O 0.883(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C2 O1 H1O 112.5(14) . . ?
C11 O3 H3O 108.5(13) . . ?
C13 O4 H4O 110.7(13) . . ?
C22 O6 H6O 108.6(13) . . ?
C29 O7 H7O 110.3(12) . . ?
C31 O8 H8O 109.6(14) . . ?
C6 C1 C2 117.21(12) . . ?
C6 C1 C34 123.71(12) . . ?
C2 C1 C34 119.07(12) . . ?
O1 C2 C3 120.88(12) . . ?
O1 C2 C1 118.08(12) . . ?
C3 C2 C1 120.98(12) . . ?
C2 C3 C4 121.07(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O2 C4 C3 119.44(12) . . ?
O2 C4 C5 121.39(12) . . ?
C3 C4 C5 119.17(12) . . ?
C6 C5 C4 118.15(12) . . ?
C6 C5 C7 123.00(11) . . ?
C4 C5 C7 118.75(11) . . ?
C1 C6 C5 123.39(12) . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C10 C7 C5 110.57(10) . . ?
C10 C7 C8 112.13(11) . . ?
C5 C7 C8 114.87(11) . . ?
C10 C7 H7 106.2 . . ?
C5 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C9 C8 C7 112.40(11) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.32(12) . . ?
C15 C10 C7 121.45(11) . . ?
C11 C10 C7 121.23(12) . . ?
O3 C11 C12 117.34(12) . . ?
O3 C11 C10 122.38(12) . . ?
C12 C11 C10 120.28(12) . . ?
C11 C12 C13 120.89(12) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
O4 C13 C12 117.50(12) . . ?
O4 C13 C14 122.18(12) . . ?
C12 C13 C14 120.33(12) . . ?
C15 C14 C13 117.20(12) . . ?
C15 C14 C16 121.80(12) . . ?
C13 C14 C16 121.01(12) . . ?
C10 C15 C14 123.91(12) . . ?
C10 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C14 C16 C19 112.25(10) . . ?
C14 C16 C17 112.77(11) . . ?
C19 C16 C17 112.51(11) . . ?
C14 C16 H16 106.2 . . ?
C19 C16 H16 106.2 . . ?
C17 C16 H16 106.2 . . ?
C18 C17 C16 112.06(11) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.48(12) . . ?
C24 C19 C16 121.64(11) . . ?
C20 C19 C16 119.88(11) . . ?
O5 C20 C21 120.10(11) . . ?
O5 C20 C19 121.02(11) . . ?
C21 C20 C19 118.88(12) . . ?
C22 C21 C20 120.56(12) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O6 C22 C21 117.05(11) . . ?
O6 C22 C23 121.03(12) . . ?
C21 C22 C23 121.91(12) . . ?
C22 C23 C24 116.32(12) . . ?
C22 C23 C25 121.31(11) . . ?
C24 C23 C25 122.36(11) . . ?
C19 C24 C23 123.60(12) . . ?
C19 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C28 C25 C23 110.08(10) . . ?
C28 C25 C26 113.53(11) . . ?
C23 C25 C26 112.94(11) . . ?
C28 C25 H25 106.6 . . ?
C23 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C27 C26 C25 112.10(12) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 116.94(12) . . ?
C33 C28 C25 122.40(11) . . ?
C29 C28 C25 120.59(11) . . ?
O7 C29 C30 120.84(11) . . ?
O7 C29 C28 118.52(11) . . ?
C30 C29 C28 120.63(12) . . ?
C29 C30 C31 120.63(12) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
O8 C31 C30 116.17(12) . . ?
O8 C31 C32 123.19(12) . . ?
C30 C31 C32 120.61(12) . . ?
C33 C32 C31 117.12(12) . . ?
C33 C32 C34 121.66(12) . . ?
C31 C32 C34 121.22(12) . . ?
C28 C33 C32 124.06(12) . . ?
C28 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C1 C34 C35 112.98(11) . . ?
C1 C34 C32 112.26(10) . . ?
C35 C34 C32 112.52(11) . . ?
C1 C34 H34 106.1 . . ?
C35 C34 H34 106.1 . . ?
C32 C34 H34 106.1 . . ?
C36 C35 C34 111.69(12) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
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 . . ?
C39B N1 C37B 119.7(7) . . ?
C41 N1 C39 112.11(13) . . ?
C41 N1 C37 111.78(14) . . ?
C39 N1 C37 109.12(13) . . ?
C39B N1 C41B 108.3(7) . . ?
C37B N1 C41B 117.9(7) . . ?
C39B N1 H1N 103.7(13) . . ?
C41 N1 H1N 108.9(12) . . ?
C37B N1 H1N 100.8(13) . . ?
C39 N1 H1N 107.2(12) . . ?
C37 N1 H1N 107.5(12) . . ?
C41B N1 H1N 103.7(13) . . ?
C38 C37 N1 112.31(13) . . ?
C38 C37 H37A 109.1 . . ?
N1 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
N1 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
N1 C37B C38 110.0(7) . . ?
N1 C37B H37C 109.7 . . ?
C38 C37B H37C 109.7 . . ?
N1 C37B H37D 109.7 . . ?
C38 C37B H37D 109.7 . . ?
H37C C37B H37D 108.2 . . ?
C37 C38 H38A 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37B C38 H38D 109.5 . . ?
C37B C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C37 C38 H38F 115.3 . . ?
C37B C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C40 C39 N1 112.55(14) . . ?
C40 C39 H39A 109.1 . . ?
N1 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
N1 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
N1 C39B C40 112.8(8) . . ?
N1 C39B H39C 109.0 . . ?
C40 C39B H39C 109.0 . . ?
N1 C39B H39D 109.0 . . ?
C40 C39B H39D 109.0 . . ?
H39C C39B H39D 107.8 . . ?
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 . . ?
C39B C40 H40D 109.5 . . ?
C39B C40 H40E 109.5 . . ?
H40D C40 H40E 109.5 . . ?
C39B C40 H40F 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
N1 C41 C42 111.54(16) . . ?
N1 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
N1 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41B N1 109.8(8) . . ?
C42 C41B H41C 109.7 . . ?
N1 C41B H41C 109.7 . . ?
C42 C41B H41D 109.7 . . ?
N1 C41B H41D 109.7 . . ?
H41C C41B H41D 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41B C42 H42D 109.5 . . ?
C41B C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
C41B C42 H42F 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C45 N2 C43 112.79(14) . . ?
C45 N2 C47 113.07(12) . . ?
C43 N2 C47 110.82(12) . . ?
C45 N2 H2N 109.5(11) . . ?
C43 N2 H2N 106.5(11) . . ?
C47 N2 H2N 103.6(11) . . ?
N2 C43 C44 112.71(15) . . ?
N2 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
N2 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 C46 113.22(15) . . ?
N2 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
N2 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 C48 115.19(12) . . ?
N2 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
N2 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O9 H9O 108.1(14) . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C6 C1 C2 O1 175.96(11) . . . . ?
C34 C1 C2 O1 -3.60(18) . . . . ?
C6 C1 C2 C3 -1.22(19) . . . . ?
C34 C1 C2 C3 179.22(12) . . . . ?
O1 C2 C3 C4 -175.65(12) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C2 C3 C4 O2 178.82(12) . . . . ?
C2 C3 C4 C5 -0.98(19) . . . . ?
O2 C4 C5 C6 -179.46(11) . . . . ?
C3 C4 C5 C6 0.33(18) . . . . ?
O2 C4 C5 C7 -2.97(18) . . . . ?
C3 C4 C5 C7 176.83(11) . . . . ?
C2 C1 C6 C5 0.58(19) . . . . ?
C34 C1 C6 C5 -179.88(12) . . . . ?
C4 C5 C6 C1 -0.15(19) . . . . ?
C7 C5 C6 C1 -176.48(12) . . . . ?
C6 C5 C7 C10 90.11(14) . . . . ?
C4 C5 C7 C10 -86.20(14) . . . . ?
C6 C5 C7 C8 -38.01(17) . . . . ?
C4 C5 C7 C8 145.67(12) . . . . ?
C10 C7 C8 C9 161.84(11) . . . . ?
C5 C7 C8 C9 -70.82(14) . . . . ?
C5 C7 C10 C15 -85.97(14) . . . . ?
C8 C7 C10 C15 43.64(16) . . . . ?
C5 C7 C10 C11 93.54(14) . . . . ?
C8 C7 C10 C11 -136.85(12) . . . . ?
C15 C10 C11 O3 179.59(12) . . . . ?
C7 C10 C11 O3 0.06(19) . . . . ?
C15 C10 C11 C12 -0.04(19) . . . . ?
C7 C10 C11 C12 -179.57(12) . . . . ?
O3 C11 C12 C13 -177.93(12) . . . . ?
C10 C11 C12 C13 1.7(2) . . . . ?
C11 C12 C13 O4 176.51(12) . . . . ?
C11 C12 C13 C14 -3.3(2) . . . . ?
O4 C13 C14 C15 -176.74(11) . . . . ?
C12 C13 C14 C15 3.03(18) . . . . ?
O4 C13 C14 C16 3.36(19) . . . . ?
C12 C13 C14 C16 -176.88(11) . . . . ?
C11 C10 C15 C14 -0.09(19) . . . . ?
C7 C10 C15 C14 179.43(12) . . . . ?
C13 C14 C15 C10 -1.39(19) . . . . ?
C16 C14 C15 C10 178.51(11) . . . . ?
C15 C14 C16 C19 86.01(15) . . . . ?
C13 C14 C16 C19 -94.09(14) . . . . ?
C15 C14 C16 C17 -42.32(16) . . . . ?
C13 C14 C16 C17 137.58(12) . . . . ?
C14 C16 C17 C18 -166.54(12) . . . . ?
C19 C16 C17 C18 65.26(15) . . . . ?
C14 C16 C19 C24 -89.60(14) . . . . ?
C17 C16 C19 C24 38.88(16) . . . . ?
C14 C16 C19 C20 90.97(14) . . . . ?
C17 C16 C19 C20 -140.56(12) . . . . ?
C24 C19 C20 O5 174.47(11) . . . . ?
C16 C19 C20 O5 -6.07(18) . . . . ?
C24 C19 C20 C21 -5.84(18) . . . . ?
C16 C19 C20 C21 173.62(11) . . . . ?
O5 C20 C21 C22 -175.95(11) . . . . ?
C19 C20 C21 C22 4.36(19) . . . . ?
C20 C21 C22 O6 -179.31(11) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
O6 C22 C23 C24 176.88(11) . . . . ?
C21 C22 C23 C24 -2.07(19) . . . . ?
O6 C22 C23 C25 -4.24(18) . . . . ?
C21 C22 C23 C25 176.81(12) . . . . ?
C20 C19 C24 C23 3.54(19) . . . . ?
C16 C19 C24 C23 -175.90(12) . . . . ?
C22 C23 C24 C19 0.43(19) . . . . ?
C25 C23 C24 C19 -178.44(12) . . . . ?
C22 C23 C25 C28 -90.90(14) . . . . ?
C24 C23 C25 C28 87.92(14) . . . . ?
C22 C23 C25 C26 141.06(12) . . . . ?
C24 C23 C25 C26 -40.13(17) . . . . ?
C28 C25 C26 C27 171.01(11) . . . . ?
C23 C25 C26 C27 -62.77(15) . . . . ?
C23 C25 C28 C33 -88.87(14) . . . . ?
C26 C25 C28 C33 38.85(16) . . . . ?
C23 C25 C28 C29 88.03(14) . . . . ?
C26 C25 C28 C29 -144.25(12) . . . . ?
C33 C28 C29 O7 -179.73(11) . . . . ?
C25 C28 C29 O7 3.21(17) . . . . ?
C33 C28 C29 C30 -0.37(18) . . . . ?
C25 C28 C29 C30 -177.44(11) . . . . ?
O7 C29 C30 C31 179.77(11) . . . . ?
C28 C29 C30 C31 0.43(19) . . . . ?
C29 C30 C31 O8 -178.55(11) . . . . ?
C29 C30 C31 C32 -0.55(19) . . . . ?
O8 C31 C32 C33 178.45(12) . . . . ?
C30 C31 C32 C33 0.59(18) . . . . ?
O8 C31 C32 C34 -1.60(19) . . . . ?
C30 C31 C32 C34 -179.46(12) . . . . ?
C29 C28 C33 C32 0.46(19) . . . . ?
C25 C28 C33 C32 177.47(11) . . . . ?
C31 C32 C33 C28 -0.57(19) . . . . ?
C34 C32 C33 C28 179.48(12) . . . . ?
C6 C1 C34 C35 39.53(17) . . . . ?
C2 C1 C34 C35 -140.94(12) . . . . ?
C6 C1 C34 C32 -89.00(15) . . . . ?
C2 C1 C34 C32 90.53(14) . . . . ?
C33 C32 C34 C1 86.16(15) . . . . ?
C31 C32 C34 C1 -93.79(14) . . . . ?
C33 C32 C34 C35 -42.62(17) . . . . ?
C31 C32 C34 C35 137.43(13) . . . . ?
C1 C34 C35 C36 168.70(12) . . . . ?
C32 C34 C35 C36 -62.90(16) . . . . ?
C39B N1 C37 C38 -139.3(6) . . . . ?
C41 N1 C37 C38 78.78(18) . . . . ?
C37B N1 C37 C38 48.9(7) . . . . ?
C39 N1 C37 C38 -156.64(15) . . . . ?
C41B N1 C37 C38 128.1(10) . . . . ?
C39B N1 C37B C38 -54.2(11) . . . . ?
C41 N1 C37B C38 164.7(9) . . . . ?
C39 N1 C37B C38 -99.7(10) . . . . ?
C37 N1 C37B C38 -45.3(5) . . . . ?
C41B N1 C37B C38 170.4(8) . . . . ?
N1 C37 C38 C37B -47.0(6) . . . . ?
N1 C37B C38 C37 47.0(5) . . . . ?
C39B N1 C39 C40 56.2(7) . . . . ?
C41 N1 C39 C40 -155.02(16) . . . . ?
C37B N1 C39 C40 122.0(9) . . . . ?
C37 N1 C39 C40 80.60(18) . . . . ?
C41B N1 C39 C40 -133.2(7) . . . . ?
C41 N1 C39B C40 -109.1(9) . . . . ?
C37B N1 C39B C40 158.5(8) . . . . ?
C39 N1 C39B C40 -53.4(6) . . . . ?
C37 N1 C39B C40 151.2(10) . . . . ?
C41B N1 C39B C40 -62.4(12) . . . . ?
N1 C39 C40 C39B -52.8(7) . . . . ?
N1 C39B C40 C39 56.2(7) . . . . ?
C39B N1 C41 C42 109.8(8) . . . . ?
C37B N1 C41 C42 -140.2(6) . . . . ?
C39 N1 C41 C42 72.5(2) . . . . ?
C37 N1 C41 C42 -164.62(16) . . . . ?
C41B N1 C41 C42 46.4(8) . . . . ?
C39B N1 C41B C42 166.4(9) . . . . ?
C41 N1 C41B C42 -46.7(7) . . . . ?
C37B N1 C41B C42 -53.6(14) . . . . ?
C39 N1 C41B C42 159.7(13) . . . . ?
C37 N1 C41B C42 -112.3(9) . . . . ?
N1 C41B C42 C41 45.2(7) . . . . ?
N1 C41 C42 C41B -48.1(8) . . . . ?
C45 N2 C43 C44 62.1(2) . . . . ?
C47 N2 C43 C44 -169.99(15) . . . . ?
C43 N2 C45 C46 178.69(13) . . . . ?
C47 N2 C45 C46 51.97(17) . . . . ?
C45 N2 C47 C48 54.07(17) . . . . ?
C43 N2 C47 C48 -73.69(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O5 0.865(15) 1.696(16) 2.5361(13) 163(2) 1_655
O3 H3O O2 0.854(15) 1.795(15) 2.6456(14) 173(2) .
O4 H4O O5 0.845(15) 1.833(15) 2.6702(13) 170.7(19) .
O6 H6O O7 0.855(15) 1.791(15) 2.6452(13) 178(2) .
O7 H7O O5 0.842(14) 1.710(15) 2.5434(13) 169.7(19) 3_556
O8 H8O O1 0.843(15) 1.838(16) 2.6786(14) 174(2) .
N1 H1N O6 0.916(14) 1.871(15) 2.7795(15) 170.9(17) 3_556
N2 H2N O2 0.958(14) 1.659(14) 2.6133(15) 173.5(17) 4_565
O9 H9O O2 0.883(15) 1.878(16) 2.7607(15) 179(2) .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        69.98
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 969816'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_II

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 O8, C6 H15 N2, 0.5(C6 H14 N2)'
_chemical_formula_sum            'C45 H61 N3 O8'
_chemical_formula_weight         771.97

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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.0544(5)
_cell_length_b                   11.9545(5)
_cell_length_c                   17.4371(9)
_cell_angle_alpha                109.915(4)
_cell_angle_beta                 100.321(4)
_cell_angle_gamma                97.585(4)
_cell_volume                     2084.53(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5057
_cell_measurement_theta_min      4.0130
_cell_measurement_theta_max      75.4380

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13473
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         69.99
_reflns_number_total             7869
_reflns_number_gt                6113
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SIR-2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, <i>et al.</i>, 2008)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.4251P] where P=(Fo^2^+2Fc^2^)/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         7869
_refine_ls_number_parameters     538
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.054
_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
O1 O 0.08257(15) 1.22568(14) 0.20331(10) 0.0421(4) Uani 1 1 d D . .
H1O H 0.130(3) 1.287(2) 0.198(2) 0.063 Uiso 1 1 d D . .
O2 O 0.42941(14) 1.20382(14) 0.40458(11) 0.0398(4) Uani 1 1 d D . .
H2O H 0.462(3) 1.2732(19) 0.408(2) 0.060 Uiso 1 1 d D . .
O3 O 0.51106(13) 0.99596(13) 0.39814(10) 0.0357(3) Uani 1 1 d D . .
H3O H 0.489(3) 1.0629(19) 0.4070(19) 0.054 Uiso 1 1 d D . .
O4 O 0.36775(13) 0.57523(13) 0.26559(9) 0.0334(3) Uani 1 1 d D . .
H4O H 0.302(2) 0.515(2) 0.2403(17) 0.050 Uiso 1 1 d D . .
O5 O 0.17431(13) 0.40141(12) 0.16848(8) 0.0285(3) Uani 1 1 d . . .
O6 O -0.18799(13) 0.42982(13) -0.01103(9) 0.0319(3) Uani 1 1 d D . .
H6O H -0.211(2) 0.491(2) -0.0202(17) 0.048 Uiso 1 1 d D . .
O7 O -0.25005(13) 0.62345(12) -0.03550(8) 0.0299(3) Uani 1 1 d D . .
H7O H -0.222(2) 0.620(2) -0.0790(14) 0.045 Uiso 1 1 d D . .
O8 O -0.07191(15) 1.04572(13) 0.07210(9) 0.0355(3) Uani 1 1 d D . .
H8O H -0.032(3) 1.106(2) 0.1173(14) 0.053 Uiso 1 1 d D . .
C1 C 0.04777(19) 1.10908(17) 0.28534(12) 0.0292(4) Uani 1 1 d . . .
C2 C 0.1315(2) 1.18625(18) 0.26482(13) 0.0324(4) Uani 1 1 d . . .
C3 C 0.2587(2) 1.21889(19) 0.30443(13) 0.0352(5) Uani 1 1 d . . .
H3 H 0.3144 1.2717 0.2900 0.042 Uiso 1 1 calc R . .
C4 C 0.30415(19) 1.17377(18) 0.36546(13) 0.0322(4) Uani 1 1 d . . .
C5 C 0.22455(19) 1.09307(17) 0.38585(12) 0.0279(4) Uani 1 1 d . . .
C6 C 0.09789(18) 1.06295(17) 0.34471(12) 0.0273(4) Uani 1 1 d . . .
H6 H 0.0426 1.0080 0.3577 0.033 Uiso 1 1 calc R . .
C7 C 0.27606(18) 1.03875(17) 0.44978(12) 0.0282(4) Uani 1 1 d . . .
H7 H 0.3596 1.0922 0.4836 0.034 Uiso 1 1 calc R . .
C8 C 0.19353(19) 1.03959(19) 0.51194(12) 0.0315(4) Uani 1 1 d . . .
H8A H 0.1091 0.9889 0.4805 0.038 Uiso 1 1 calc R . .
H8B H 0.2308 1.0029 0.5511 0.038 Uiso 1 1 calc R . .
C9 C 0.1801(2) 1.1674(2) 0.56235(14) 0.0418(5) Uani 1 1 d . . .
H9A H 0.1267 1.1633 0.6009 0.063 Uiso 1 1 calc R . .
H9B H 0.1418 1.2036 0.5239 0.063 Uiso 1 1 calc R . .
H9C H 0.2633 1.2174 0.5947 0.063 Uiso 1 1 calc R . .
C10 C 0.30047(18) 0.91302(17) 0.40464(11) 0.0263(4) Uani 1 1 d . . .
C11 C 0.41447(18) 0.90001(18) 0.38082(12) 0.0284(4) Uani 1 1 d . . .
C12 C 0.43432(18) 0.78616(19) 0.33698(12) 0.0299(4) Uani 1 1 d . . .
H12 H 0.5128 0.7791 0.3228 0.036 Uiso 1 1 calc R . .
C13 C 0.34176(18) 0.68208(17) 0.31333(12) 0.0271(4) Uani 1 1 d . . .
C14 C 0.22853(17) 0.69007(17) 0.33840(11) 0.0252(4) Uani 1 1 d . . .
C15 C 0.21205(18) 0.80640(17) 0.38302(11) 0.0257(4) Uani 1 1 d . . .
H15 H 0.1352 0.8131 0.3997 0.031 Uiso 1 1 calc R . .
C16 C 0.13062(18) 0.57504(17) 0.31687(11) 0.0262(4) Uani 1 1 d . . .
H16 H 0.1784 0.5089 0.3141 0.031 Uiso 1 1 calc R . .
C17 C 0.05786(19) 0.58060(18) 0.38480(12) 0.0302(4) Uani 1 1 d . . .
H17A H 0.1174 0.6162 0.4408 0.036 Uiso 1 1 calc R . .
H17B H -0.0028 0.6342 0.3832 0.036 Uiso 1 1 calc R . .
C18 C -0.0125(2) 0.4550(2) 0.37224(15) 0.0420(5) Uani 1 1 d . . .
H18A H -0.0580 0.4618 0.4165 0.063 Uiso 1 1 calc R . .
H18B H 0.0475 0.4023 0.3750 0.063 Uiso 1 1 calc R . .
H18C H -0.0725 0.4201 0.3172 0.063 Uiso 1 1 calc R . .
C19 C 0.04484(18) 0.53740(16) 0.22933(11) 0.0254(4) Uani 1 1 d . . .
C20 C 0.07059(17) 0.45057(17) 0.15978(12) 0.0259(4) Uani 1 1 d . . .
C21 C -0.01033(18) 0.41670(17) 0.08066(12) 0.0282(4) Uani 1 1 d . . .
H21 H 0.0053 0.3565 0.0336 0.034 Uiso 1 1 calc R . .
C22 C -0.11318(18) 0.46959(17) 0.06971(12) 0.0268(4) Uani 1 1 d . . .
C23 C -0.14080(17) 0.55728(17) 0.13716(12) 0.0263(4) Uani 1 1 d . . .
C24 C -0.05891(18) 0.58918(17) 0.21571(12) 0.0266(4) Uani 1 1 d . . .
H24 H -0.0748 0.6496 0.2626 0.032 Uiso 1 1 calc R . .
C25 C -0.25355(18) 0.61653(18) 0.12485(12) 0.0292(4) Uani 1 1 d . . .
H25 H -0.3134 0.5598 0.0712 0.035 Uiso 1 1 calc R . .
C26 C -0.3244(2) 0.6307(2) 0.19424(14) 0.0363(5) Uani 1 1 d . . .
H26A H -0.2662 0.6813 0.2492 0.044 Uiso 1 1 calc R . .
H26B H -0.3930 0.6736 0.1850 0.044 Uiso 1 1 calc R . .
C27 C -0.3795(3) 0.5093(3) 0.19665(19) 0.0526(6) Uani 1 1 d . . .
H27A H -0.4234 0.5228 0.2421 0.079 Uiso 1 1 calc R . .
H27B H -0.3117 0.4670 0.2066 0.079 Uiso 1 1 calc R . .
H27C H -0.4389 0.4597 0.1429 0.079 Uiso 1 1 calc R . .
C28 C -0.21207(17) 0.73429(18) 0.11187(12) 0.0272(4) Uani 1 1 d . . .
C29 C -0.20600(17) 0.73146(17) 0.03167(12) 0.0268(4) Uani 1 1 d . . .
C30 C -0.15690(18) 0.83697(18) 0.02092(12) 0.0288(4) Uani 1 1 d . . .
H30 H -0.1500 0.8336 -0.0333 0.035 Uiso 1 1 calc R . .
C31 C -0.11778(18) 0.94731(18) 0.08906(12) 0.0280(4) Uani 1 1 d . . .
C32 C -0.12842(17) 0.95521(18) 0.16940(12) 0.0271(4) Uani 1 1 d . . .
C33 C -0.17342(17) 0.84693(18) 0.17836(12) 0.0282(4) Uani 1 1 d . . .
H33 H -0.1780 0.8500 0.2329 0.034 Uiso 1 1 calc R . .
C34 C -0.09202(19) 1.07767(18) 0.24330(12) 0.0310(4) Uani 1 1 d . B .
H34 H -0.1068 1.1404 0.2187 0.037 Uiso 1 1 calc R . .
C35 C -0.1741(2) 1.0893(2) 0.30614(14) 0.0396(5) Uani 1 1 d DU . .
H35A H -0.1403 1.1669 0.3549 0.048 Uiso 0.90 1 calc PR A 1
H35B H -0.1720 1.0219 0.3268 0.048 Uiso 0.90 1 calc PR A 1
H35C H -0.2608 1.0757 0.2725 0.048 Uiso 0.10 1 d PR A 2
H35D H -0.1710 1.0172 0.3216 0.048 Uiso 0.10 1 d PR A 2
C36 C -0.3098(2) 1.0858(3) 0.26568(18) 0.0466(6) Uani 0.90 1 d PDU B 1
H36A H -0.3607 1.0929 0.3070 0.070 Uiso 0.90 1 calc PR B 1
H36B H -0.3436 1.0086 0.2178 0.070 Uiso 0.90 1 calc PR B 1
H36C H -0.3121 1.1535 0.2462 0.070 Uiso 0.90 1 calc PR B 1
C36B C -0.1461(18) 1.1821(18) 0.3873(11) 0.043(5) Uani 0.10 1 d PDU B 2
H36D H -0.2103 1.1671 0.4168 0.065 Uiso 0.10 1 calc PR B 2
H36E H -0.1451 1.2612 0.3820 0.065 Uiso 0.10 1 calc PRD B 2
H36F H -0.0635 1.1821 0.4191 0.065 Uiso 0.10 1 calc PR B 2
N1 N 0.24716(17) 0.81092(17) 0.11219(11) 0.0334(4) Uani 1 1 d D . .
H1N H 0.217(2) 0.7312(16) 0.0753(14) 0.040 Uiso 1 1 d D . .
N2 N 0.43688(19) 0.8695(2) 0.03032(16) 0.0512(5) Uani 1 1 d . . .
C37 C 0.3840(2) 0.8205(2) 0.14663(16) 0.0474(6) Uani 1 1 d . . .
H37A H 0.3936 0.7641 0.1766 0.057 Uiso 1 1 calc R . .
H37B H 0.4216 0.9043 0.1874 0.057 Uiso 1 1 calc R . .
C38 C 0.4523(2) 0.7900(3) 0.07691(18) 0.0513(6) Uani 1 1 d . . .
H38A H 0.5429 0.7991 0.1011 0.062 Uiso 1 1 calc R . .
H38B H 0.4188 0.7043 0.0383 0.062 Uiso 1 1 calc R . .
C39 C 0.3037(2) 0.8563(3) -0.00604(17) 0.0476(6) Uani 1 1 d . . .
H39A H 0.2685 0.7712 -0.0453 0.057 Uiso 1 1 calc R . .
H39B H 0.2941 0.9098 -0.0384 0.057 Uiso 1 1 calc R . .
C40 C 0.2310(2) 0.8892(2) 0.06201(15) 0.0401(5) Uani 1 1 d . . .
H40A H 0.2621 0.9758 0.0992 0.048 Uiso 1 1 calc R . .
H40B H 0.1407 0.8775 0.0359 0.048 Uiso 1 1 calc R . .
C41 C 0.1745(3) 0.8355(2) 0.17725(15) 0.0451(5) Uani 1 1 d . . .
H41A H 0.1874 0.7819 0.2084 0.068 Uiso 1 1 calc R . .
H41B H 0.0849 0.8205 0.1505 0.068 Uiso 1 1 calc R . .
H41C H 0.2029 0.9206 0.2160 0.068 Uiso 1 1 calc R . .
C42 C 0.5055(3) 0.8419(3) -0.0365(2) 0.0622(8) Uani 1 1 d . . .
H42A H 0.5949 0.8514 -0.0116 0.093 Uiso 1 1 calc R . .
H42B H 0.4956 0.8979 -0.0660 0.093 Uiso 1 1 calc R . .
H42C H 0.4717 0.7581 -0.0762 0.093 Uiso 1 1 calc R . .
N3 N 0.56111(17) 0.42514(17) 0.44163(12) 0.0367(4) Uani 1 1 d . . .
C43 C 0.5024(2) 0.5202(2) 0.42524(15) 0.0415(5) Uani 1 1 d . . .
H43A H 0.4710 0.4965 0.3639 0.050 Uiso 1 1 calc R . .
H43B H 0.5660 0.5971 0.4464 0.050 Uiso 1 1 calc R . .
C44 C 0.6047(2) 0.4596(2) 0.53305(14) 0.0401(5) Uani 1 1 d . . .
H44A H 0.6707 0.5351 0.5565 0.048 Uiso 1 1 calc R . .
H44B H 0.6419 0.3944 0.5447 0.048 Uiso 1 1 calc R . .
C45 C 0.6667(3) 0.4077(3) 0.40195(19) 0.0553(7) Uani 1 1 d . . .
H45A H 0.7044 0.3436 0.4136 0.083 Uiso 1 1 calc R . .
H45B H 0.7299 0.4838 0.4246 0.083 Uiso 1 1 calc R . .
H45C H 0.6366 0.3839 0.3411 0.083 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0470(9) 0.0386(8) 0.0403(8) 0.0262(7) -0.0069(7) 0.0000(7)
O2 0.0318(7) 0.0345(8) 0.0507(9) 0.0227(7) -0.0049(7) 0.0002(6)
O3 0.0296(7) 0.0328(7) 0.0434(8) 0.0152(7) 0.0058(6) 0.0038(6)
O4 0.0304(7) 0.0329(7) 0.0356(8) 0.0091(6) 0.0085(6) 0.0119(6)
O5 0.0317(7) 0.0297(7) 0.0267(7) 0.0117(5) 0.0060(5) 0.0130(5)
O6 0.0352(7) 0.0328(7) 0.0254(7) 0.0093(6) 0.0010(6) 0.0121(6)
O7 0.0340(7) 0.0317(7) 0.0229(6) 0.0092(6) 0.0052(6) 0.0084(6)
O8 0.0460(8) 0.0330(7) 0.0290(7) 0.0149(6) 0.0064(6) 0.0076(6)
C1 0.0339(10) 0.0270(9) 0.0253(9) 0.0082(7) 0.0038(8) 0.0110(8)
C2 0.0413(11) 0.0268(9) 0.0292(10) 0.0140(8) 0.0010(8) 0.0081(8)
C3 0.0393(11) 0.0306(10) 0.0353(11) 0.0167(9) 0.0023(9) 0.0034(8)
C4 0.0338(10) 0.0281(10) 0.0317(10) 0.0113(8) 0.0005(8) 0.0062(8)
C5 0.0338(10) 0.0255(9) 0.0234(9) 0.0085(7) 0.0038(8) 0.0089(8)
C6 0.0324(10) 0.0262(9) 0.0243(9) 0.0094(7) 0.0067(8) 0.0091(7)
C7 0.0311(9) 0.0283(9) 0.0245(9) 0.0104(7) 0.0026(8) 0.0079(8)
C8 0.0371(10) 0.0361(10) 0.0234(9) 0.0123(8) 0.0063(8) 0.0127(8)
C9 0.0490(13) 0.0443(12) 0.0290(10) 0.0077(9) 0.0093(9) 0.0160(10)
C10 0.0301(9) 0.0299(9) 0.0206(8) 0.0122(7) 0.0027(7) 0.0095(7)
C11 0.0271(9) 0.0324(10) 0.0254(9) 0.0137(8) 0.0009(7) 0.0053(8)
C12 0.0262(9) 0.0373(10) 0.0292(10) 0.0148(8) 0.0064(8) 0.0104(8)
C13 0.0297(9) 0.0315(9) 0.0237(9) 0.0131(7) 0.0050(7) 0.0126(8)
C14 0.0297(9) 0.0289(9) 0.0203(8) 0.0124(7) 0.0052(7) 0.0093(7)
C15 0.0277(9) 0.0322(9) 0.0204(8) 0.0128(7) 0.0046(7) 0.0103(7)
C16 0.0307(9) 0.0277(9) 0.0238(9) 0.0129(7) 0.0068(8) 0.0089(7)
C17 0.0332(10) 0.0362(10) 0.0249(9) 0.0147(8) 0.0077(8) 0.0098(8)
C18 0.0479(13) 0.0456(12) 0.0375(12) 0.0203(10) 0.0167(10) 0.0043(10)
C19 0.0297(9) 0.0262(9) 0.0238(9) 0.0127(7) 0.0076(7) 0.0068(7)
C20 0.0277(9) 0.0254(9) 0.0269(9) 0.0127(7) 0.0058(7) 0.0068(7)
C21 0.0324(10) 0.0270(9) 0.0247(9) 0.0083(7) 0.0064(8) 0.0087(8)
C22 0.0281(9) 0.0285(9) 0.0231(9) 0.0103(7) 0.0034(7) 0.0056(7)
C23 0.0276(9) 0.0280(9) 0.0272(9) 0.0140(8) 0.0082(8) 0.0071(7)
C24 0.0308(9) 0.0279(9) 0.0248(9) 0.0117(7) 0.0098(8) 0.0094(7)
C25 0.0276(9) 0.0331(10) 0.0295(10) 0.0133(8) 0.0072(8) 0.0104(8)
C26 0.0362(11) 0.0458(12) 0.0367(11) 0.0208(9) 0.0157(9) 0.0179(9)
C27 0.0528(14) 0.0593(15) 0.0679(17) 0.0370(14) 0.0350(14) 0.0222(12)
C28 0.0248(9) 0.0327(10) 0.0271(9) 0.0132(8) 0.0058(7) 0.0116(7)
C29 0.0245(9) 0.0321(10) 0.0230(9) 0.0089(7) 0.0030(7) 0.0111(7)
C30 0.0312(9) 0.0351(10) 0.0237(9) 0.0133(8) 0.0066(8) 0.0126(8)
C31 0.0273(9) 0.0313(9) 0.0280(9) 0.0138(8) 0.0042(8) 0.0105(8)
C32 0.0253(9) 0.0327(10) 0.0242(9) 0.0106(8) 0.0040(7) 0.0118(7)
C33 0.0274(9) 0.0366(10) 0.0235(9) 0.0125(8) 0.0061(7) 0.0131(8)
C34 0.0347(10) 0.0325(10) 0.0263(9) 0.0104(8) 0.0043(8) 0.0143(8)
C35 0.0391(11) 0.0438(12) 0.0330(11) 0.0074(9) 0.0106(9) 0.0147(9)
C36 0.0361(13) 0.0505(15) 0.0492(15) 0.0085(12) 0.0164(12) 0.0141(11)
C36B 0.058(8) 0.047(8) 0.031(7) 0.013(6) 0.028(7) 0.013(7)
N1 0.0359(9) 0.0360(9) 0.0292(8) 0.0150(7) 0.0028(7) 0.0092(7)
N2 0.0367(10) 0.0560(12) 0.0701(15) 0.0350(11) 0.0124(10) 0.0106(9)
C37 0.0396(12) 0.0533(14) 0.0466(13) 0.0244(11) -0.0060(10) 0.0080(10)
C38 0.0341(12) 0.0583(15) 0.0668(17) 0.0335(13) 0.0033(11) 0.0117(11)
C39 0.0401(12) 0.0616(15) 0.0542(14) 0.0365(13) 0.0111(11) 0.0147(11)
C40 0.0380(11) 0.0456(12) 0.0469(13) 0.0294(11) 0.0076(10) 0.0143(9)
C41 0.0600(14) 0.0493(13) 0.0341(11) 0.0188(10) 0.0168(11) 0.0222(11)
C42 0.0504(15) 0.0653(18) 0.087(2) 0.0408(17) 0.0296(16) 0.0165(13)
N3 0.0355(9) 0.0397(9) 0.0375(10) 0.0190(8) 0.0078(8) 0.0052(7)
C43 0.0496(13) 0.0431(12) 0.0359(11) 0.0227(10) 0.0065(10) 0.0068(10)
C44 0.0369(11) 0.0398(11) 0.0394(12) 0.0163(9) -0.0039(9) 0.0078(9)
C45 0.0516(15) 0.0538(15) 0.0665(17) 0.0238(13) 0.0262(14) 0.0116(12)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 C2 1.367(2) . ?
O1 H1O 0.884(18) . ?
O2 C4 1.369(3) . ?
O2 H2O 0.836(18) . ?
O3 C11 1.368(2) . ?
O3 H3O 0.842(18) . ?
O4 C13 1.366(2) . ?
O4 H4O 0.880(17) . ?
O5 C20 1.364(2) . ?
O6 C22 1.384(2) . ?
O6 H6O 0.858(17) . ?
O7 C29 1.370(2) . ?
O7 H7O 0.863(17) . ?
O8 C31 1.364(2) . ?
O8 H8O 0.858(18) . ?
C1 C6 1.395(3) . ?
C1 C2 1.398(3) . ?
C1 C34 1.523(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.391(3) . ?
C5 C7 1.534(3) . ?
C6 H6 0.9500 . ?
C7 C10 1.526(3) . ?
C7 C8 1.535(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.391(3) . ?
C10 C11 1.407(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(3) . ?
C14 C15 1.398(3) . ?
C14 C16 1.521(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.527(2) . ?
C16 C17 1.535(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.395(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.396(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C23 C24 1.396(3) . ?
C23 C25 1.530(3) . ?
C24 H24 0.9500 . ?
C25 C28 1.525(3) . ?
C25 C26 1.530(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.515(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.395(3) . ?
C28 C29 1.401(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C32 C33 1.394(3) . ?
C32 C34 1.530(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.526(3) . ?
C34 H34 1.0000 . ?
C35 C36B 1.418(15) . ?
C35 C36 1.527(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 H35C 0.5707 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
N1 C41 1.477(3) . ?
N1 C40 1.490(3) . ?
N1 C37 1.498(3) . ?
N1 H1N 0.924(17) . ?
N2 C38 1.453(3) . ?
N2 C39 1.460(3) . ?
N2 C42 1.470(4) . ?
C37 C38 1.510(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.521(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N3 C45 1.463(3) . ?
N3 C43 1.464(3) . ?
N3 C44 1.472(3) . ?
C43 C44 1.501(3) 2_666 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C43 1.501(3) 2_666 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C2 O1 H1O 117(2) . . ?
C4 O2 H2O 111(2) . . ?
C11 O3 H3O 114(2) . . ?
C13 O4 H4O 114.4(19) . . ?
C22 O6 H6O 109.2(19) . . ?
C29 O7 H7O 114.3(18) . . ?
C31 O8 H8O 111.2(19) . . ?
C6 C1 C2 117.31(18) . . ?
C6 C1 C34 122.41(18) . . ?
C2 C1 C34 120.28(17) . . ?
O1 C2 C3 122.07(19) . . ?
O1 C2 C1 116.87(18) . . ?
C3 C2 C1 121.05(18) . . ?
C2 C3 C4 119.71(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O2 C4 C3 120.60(18) . . ?
O2 C4 C5 118.20(18) . . ?
C3 C4 C5 121.14(19) . . ?
C6 C5 C4 117.18(17) . . ?
C6 C5 C7 121.82(17) . . ?
C4 C5 C7 120.98(17) . . ?
C5 C6 C1 123.53(18) . . ?
C5 C6 H6 118.2 . . ?
C1 C6 H6 118.2 . . ?
C10 C7 C5 110.28(15) . . ?
C10 C7 C8 113.10(16) . . ?
C5 C7 C8 112.76(16) . . ?
C10 C7 H7 106.7 . . ?
C5 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C9 C8 C7 112.45(17) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 116.50(17) . . ?
C15 C10 C7 122.68(17) . . ?
C11 C10 C7 120.81(17) . . ?
O3 C11 C12 115.87(17) . . ?
O3 C11 C10 123.49(18) . . ?
C12 C11 C10 120.64(18) . . ?
C11 C12 C13 121.26(18) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
O4 C13 C12 116.62(17) . . ?
O4 C13 C14 123.32(17) . . ?
C12 C13 C14 120.06(18) . . ?
C15 C14 C13 116.99(17) . . ?
C15 C14 C16 123.09(17) . . ?
C13 C14 C16 119.91(17) . . ?
C10 C15 C14 124.42(18) . . ?
C10 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C14 C16 C19 111.45(14) . . ?
C14 C16 C17 113.66(16) . . ?
C19 C16 C17 113.04(16) . . ?
C14 C16 H16 106.0 . . ?
C19 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
C18 C17 C16 111.57(17) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.23(17) . . ?
C24 C19 C16 121.48(17) . . ?
C20 C19 C16 120.28(17) . . ?
O5 C20 C21 120.03(17) . . ?
O5 C20 C19 120.90(17) . . ?
C21 C20 C19 119.05(17) . . ?
C22 C21 C20 121.01(18) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O6 C22 C21 116.74(17) . . ?
O6 C22 C23 121.73(17) . . ?
C21 C22 C23 121.53(18) . . ?
C22 C23 C24 116.40(17) . . ?
C22 C23 C25 121.47(17) . . ?
C24 C23 C25 122.12(17) . . ?
C19 C24 C23 123.74(17) . . ?
C19 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C28 C25 C26 114.21(17) . . ?
C28 C25 C23 109.72(15) . . ?
C26 C25 C23 112.56(16) . . ?
C28 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C23 C25 H25 106.6 . . ?
C27 C26 C25 112.27(19) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.42(18) . . ?
C33 C28 C25 122.32(17) . . ?
C29 C28 C25 120.19(17) . . ?
O7 C29 C30 120.99(17) . . ?
O7 C29 C28 118.71(17) . . ?
C30 C29 C28 120.30(18) . . ?
C31 C30 C29 120.47(17) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O8 C31 C30 116.13(17) . . ?
O8 C31 C32 122.88(18) . . ?
C30 C31 C32 120.98(18) . . ?
C33 C32 C31 116.90(18) . . ?
C33 C32 C34 122.17(17) . . ?
C31 C32 C34 120.93(17) . . ?
C32 C33 C28 123.80(17) . . ?
C32 C33 H33 118.1 . . ?
C28 C33 H33 118.1 . . ?
C1 C34 C35 112.50(17) . . ?
C1 C34 C32 111.60(16) . . ?
C35 C34 C32 113.78(17) . . ?
C1 C34 H34 106.1 . . ?
C35 C34 H34 106.1 . . ?
C32 C34 H34 106.1 . . ?
C36B C35 C34 124.9(8) . . ?
C36B C35 C36 105.6(8) . . ?
C34 C35 C36 110.95(19) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36B C35 H35C 114.6 . . ?
C34 C35 H35C 104.7 . . ?
H35B C35 H35C 106.7 . . ?
C36B C35 H35D 100.0 . . ?
C34 C35 H35D 104.8 . . ?
C36 C35 H35D 109.4 . . ?
H35A C35 H35D 112.7 . . ?
H35C C35 H35D 105.8 . . ?
C35 C36 H36A 109.5 . . ?
H35C C36 H36A 119.5 . . ?
C35 C36 H36B 109.5 . . ?
H35C C36 H36B 94.0 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H35C C36 H36C 113.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C41 N1 C40 112.20(18) . . ?
C41 N1 C37 113.22(18) . . ?
C40 N1 C37 110.27(17) . . ?
C41 N1 H1N 108.1(15) . . ?
C40 N1 H1N 107.0(16) . . ?
C37 N1 H1N 105.5(17) . . ?
C38 N2 C39 109.98(19) . . ?
C38 N2 C42 110.9(2) . . ?
C39 N2 C42 109.9(2) . . ?
N1 C37 C38 110.77(19) . . ?
N1 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N2 C38 C37 110.7(2) . . ?
N2 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N2 C39 C40 111.1(2) . . ?
N2 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
N2 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N1 C40 C39 109.78(18) . . ?
N1 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
N1 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 N3 C43 110.89(19) . . ?
C45 N3 C44 110.1(2) . . ?
C43 N3 C44 109.05(18) . . ?
N3 C43 C44 111.30(18) . 2_666 ?
N3 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 2_666 . ?
N3 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 2_666 . ?
H43A C43 H43B 108.0 . . ?
N3 C44 C43 110.65(18) . 2_666 ?
N3 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 2_666 . ?
N3 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 2_666 . ?
H44A C44 H44B 108.1 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C6 C1 C2 O1 176.54(18) . . . . ?
C34 C1 C2 O1 -3.2(3) . . . . ?
C6 C1 C2 C3 -2.3(3) . . . . ?
C34 C1 C2 C3 177.97(19) . . . . ?
O1 C2 C3 C4 -178.5(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 O2 179.3(2) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
O2 C4 C5 C6 -179.39(18) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
O2 C4 C5 C7 -0.5(3) . . . . ?
C3 C4 C5 C7 176.94(19) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C7 C5 C6 C1 -179.08(18) . . . . ?
C2 C1 C6 C5 2.3(3) . . . . ?
C34 C1 C6 C5 -178.01(18) . . . . ?
C6 C5 C7 C10 82.4(2) . . . . ?
C4 C5 C7 C10 -96.5(2) . . . . ?
C6 C5 C7 C8 -45.1(2) . . . . ?
C4 C5 C7 C8 136.00(19) . . . . ?
C10 C7 C8 C9 174.65(17) . . . . ?
C5 C7 C8 C9 -59.4(2) . . . . ?
C5 C7 C10 C15 -93.3(2) . . . . ?
C8 C7 C10 C15 34.0(2) . . . . ?
C5 C7 C10 C11 85.1(2) . . . . ?
C8 C7 C10 C11 -147.63(17) . . . . ?
C15 C10 C11 O3 -179.40(17) . . . . ?
C7 C10 C11 O3 2.1(3) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C7 C10 C11 C12 -177.44(17) . . . . ?
O3 C11 C12 C13 -177.90(17) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 O4 175.87(17) . . . . ?
C11 C12 C13 C14 -4.1(3) . . . . ?
O4 C13 C14 C15 -176.39(16) . . . . ?
C12 C13 C14 C15 3.6(3) . . . . ?
O4 C13 C14 C16 3.7(3) . . . . ?
C12 C13 C14 C16 -176.32(17) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C7 C10 C15 C14 176.99(17) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C16 C14 C15 C10 179.07(17) . . . . ?
C15 C14 C16 C19 94.4(2) . . . . ?
C13 C14 C16 C19 -85.8(2) . . . . ?
C15 C14 C16 C17 -34.8(2) . . . . ?
C13 C14 C16 C17 145.10(17) . . . . ?
C14 C16 C17 C18 -164.88(17) . . . . ?
C19 C16 C17 C18 66.8(2) . . . . ?
C14 C16 C19 C24 -83.2(2) . . . . ?
C17 C16 C19 C24 46.3(2) . . . . ?
C14 C16 C19 C20 95.6(2) . . . . ?
C17 C16 C19 C20 -134.95(18) . . . . ?
C24 C19 C20 O5 176.60(16) . . . . ?
C16 C19 C20 O5 -2.2(3) . . . . ?
C24 C19 C20 C21 -2.0(3) . . . . ?
C16 C19 C20 C21 179.17(16) . . . . ?
O5 C20 C21 C22 -177.04(17) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C21 C22 O6 -179.86(16) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
O6 C22 C23 C24 179.45(16) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
O6 C22 C23 C25 -1.7(3) . . . . ?
C21 C22 C23 C25 179.36(17) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C16 C19 C24 C23 -179.44(16) . . . . ?
C22 C23 C24 C19 -1.0(3) . . . . ?
C25 C23 C24 C19 -179.87(17) . . . . ?
C22 C23 C25 C28 -93.2(2) . . . . ?
C24 C23 C25 C28 85.6(2) . . . . ?
C22 C23 C25 C26 138.44(19) . . . . ?
C24 C23 C25 C26 -42.7(2) . . . . ?
C28 C25 C26 C27 171.94(19) . . . . ?
C23 C25 C26 C27 -62.1(2) . . . . ?
C26 C25 C28 C33 35.3(3) . . . . ?
C23 C25 C28 C33 -92.1(2) . . . . ?
C26 C25 C28 C29 -147.75(18) . . . . ?
C23 C25 C28 C29 84.8(2) . . . . ?
C33 C28 C29 O7 -176.30(16) . . . . ?
C25 C28 C29 O7 6.6(3) . . . . ?
C33 C28 C29 C30 3.2(3) . . . . ?
C25 C28 C29 C30 -173.86(17) . . . . ?
O7 C29 C30 C31 177.02(17) . . . . ?
C28 C29 C30 C31 -2.5(3) . . . . ?
C29 C30 C31 O8 -179.51(17) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
O8 C31 C32 C33 -178.18(17) . . . . ?
C30 C31 C32 C33 3.3(3) . . . . ?
O8 C31 C32 C34 1.8(3) . . . . ?
C30 C31 C32 C34 -176.68(17) . . . . ?
C31 C32 C33 C28 -2.5(3) . . . . ?
C34 C32 C33 C28 177.45(17) . . . . ?
C29 C28 C33 C32 -0.7(3) . . . . ?
C25 C28 C33 C32 176.32(17) . . . . ?
C6 C1 C34 C35 47.1(3) . . . . ?
C2 C1 C34 C35 -133.2(2) . . . . ?
C6 C1 C34 C32 -82.2(2) . . . . ?
C2 C1 C34 C32 97.5(2) . . . . ?
C33 C32 C34 C1 93.8(2) . . . . ?
C31 C32 C34 C1 -86.2(2) . . . . ?
C33 C32 C34 C35 -34.9(3) . . . . ?
C31 C32 C34 C35 145.13(19) . . . . ?
C1 C34 C35 C36B 38.9(11) . . . . ?
C32 C34 C35 C36B 167.1(11) . . . . ?
C1 C34 C35 C36 167.09(19) . . . . ?
C32 C34 C35 C36 -64.7(2) . . . . ?
C41 N1 C37 C38 177.9(2) . . . . ?
C40 N1 C37 C38 -55.4(3) . . . . ?
C39 N2 C38 C37 -59.5(3) . . . . ?
C42 N2 C38 C37 178.8(2) . . . . ?
N1 C37 C38 N2 57.6(3) . . . . ?
C38 N2 C39 C40 59.9(3) . . . . ?
C42 N2 C39 C40 -177.7(2) . . . . ?
C41 N1 C40 C39 -177.8(2) . . . . ?
C37 N1 C40 C39 55.0(2) . . . . ?
N2 C39 C40 N1 -57.8(3) . . . . ?
C45 N3 C43 C44 -179.0(2) . . . 2_666 ?
C44 N3 C43 C44 -57.6(3) . . . 2_666 ?
C45 N3 C44 C43 179.11(19) . . . 2_666 ?
C43 N3 C44 C43 57.3(2) . . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O5 0.884(18) 1.67(2) 2.518(2) 161(3) 1_565
O2 H2O N3 0.836(18) 1.836(19) 2.649(2) 164(3) 1_565
O3 H3O O2 0.842(18) 1.896(19) 2.728(2) 169(3) .
O4 H4O O5 0.880(17) 1.761(19) 2.625(2) 167(3) .
O6 H6O O7 0.858(17) 1.788(18) 2.645(2) 176(3) .
O7 H7O O5 0.863(17) 1.682(17) 2.5412(19) 174(3) 2_565
O8 H8O O1 0.858(18) 1.813(19) 2.656(2) 167(3) .
N1 H1N O6 0.924(17) 1.818(17) 2.730(2) 169(2) 2_565

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 969817'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_III

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H47 O8, C3 H8 N, C H4 O, 2(C3 H7 N)'
_chemical_formula_sum            'C50 H73 N3 O9'
_chemical_formula_weight         860.11

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7076(5)
_cell_length_b                   14.7176(6)
_cell_length_c                   15.4943(6)
_cell_angle_alpha                107.092(2)
_cell_angle_beta                 94.407(2)
_cell_angle_gamma                110.946(2)
_cell_volume                     2333.23(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0848 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The \l/2 correction factor is 0.0015.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            29369
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8194
_reflns_number_gt                5833
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SIR-2011 (Burla <i>et al.</i>, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, <i>et al.</i>, 2008)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+3.2979P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8194
_refine_ls_number_parameters     599
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0447(2) 0.82562(18) 0.24180(16) 0.0299(5) Uani 1 1 d D . . . .
H1O H 1.1205(19) 0.866(3) 0.260(3) 0.045 Uiso 1 1 d D U . . .
O2 O 1.0498(2) 0.48523(17) 0.14542(15) 0.0281(5) Uani 1 1 d D . . . .
H2O H 1.124(2) 0.508(3) 0.137(3) 0.042 Uiso 1 1 d D U . . .
O3 O 0.8854(2) 0.28552(18) 0.09525(16) 0.0304(5) Uani 1 1 d D . . . .
H3O H 0.937(3) 0.3476(17) 0.112(3) 0.046 Uiso 1 1 d D U . . .
O4 O 0.4490(2) 0.13138(18) 0.05942(16) 0.0338(6) Uani 1 1 d D . . . .
H4O H 0.388(3) 0.147(3) 0.073(3) 0.051 Uiso 1 1 d D U . . .
O5 O 0.2564(2) 0.19032(17) 0.08288(15) 0.0269(5) Uani 1 1 d D . . . .
H5O H 0.181(2) 0.159(3) 0.087(3) 0.040 Uiso 1 1 d D U . . .
O6 O 0.27835(19) 0.53206(16) 0.12505(14) 0.0256(5) Uani 1 1 d . . . . .
O7 O 0.4303(2) 0.73651(18) 0.19219(16) 0.0311(5) Uani 1 1 d D . . . .
H7O H 0.378(3) 0.6743(17) 0.179(3) 0.047 Uiso 1 1 d D U . . .
O8 O 0.8693(2) 0.90433(18) 0.26018(17) 0.0321(6) Uani 1 1 d D . . . .
H8O H 0.929(3) 0.887(3) 0.259(3) 0.048 Uiso 1 1 d D U . . .
C1 C 0.9435(3) 0.7064(2) 0.3160(2) 0.0232(7) Uani 1 1 d . . . . .
C2 C 1.0149(3) 0.7295(2) 0.2512(2) 0.0242(7) Uani 1 1 d . . . . .
C3 C 1.0514(3) 0.6575(3) 0.1925(2) 0.0260(7) Uani 1 1 d . . . . .
C4 C 1.0203(3) 0.5612(3) 0.2039(2) 0.0245(7) Uani 1 1 d . . . . .
C5 C 0.9521(3) 0.5349(2) 0.2696(2) 0.0232(7) Uani 1 1 d . . . . .
C6 C 0.9137(3) 0.6085(2) 0.3233(2) 0.0234(7) Uani 1 1 d . . . . .
H6 H 0.8650 0.5913 0.3669 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9210(3) 0.4294(2) 0.2807(2) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.9843 0.4039 0.2555 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9351(3) 0.4359(3) 0.3821(2) 0.0278(7) Uani 1 1 d . . . . .
H8A H 1.0175 0.4906 0.4171 0.033 Uiso 1 1 calc R U . . .
H8B H 0.8699 0.4561 0.4088 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9241(4) 0.3340(3) 0.3931(3) 0.0415(9) Uani 1 1 d . . . . .
H9A H 0.8412 0.2803 0.3609 0.062 Uiso 1 1 calc R U . . .
H9B H 0.9355 0.3425 0.4587 0.062 Uiso 1 1 calc R U . . .
H9C H 0.9883 0.3135 0.3668 0.062 Uiso 1 1 calc R U . . .
C10 C 1.1198(3) 0.6826(3) 0.1186(2) 0.0318(8) Uani 1 1 d . . . . .
H10A H 1.2099 0.7165 0.1440 0.048 Uiso 1 1 calc R U . . .
H10B H 1.0927 0.7292 0.0968 0.048 Uiso 1 1 calc R U . . .
H10C H 1.1014 0.6185 0.0671 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7937(3) 0.3494(2) 0.2225(2) 0.0239(7) Uani 1 1 d . . . . .
C12 C 0.7824(3) 0.2824(2) 0.1343(2) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.6674(3) 0.2084(3) 0.0805(2) 0.0267(7) Uani 1 1 d . . . . .
C14 C 0.5595(3) 0.2037(2) 0.1161(2) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.5659(3) 0.2691(2) 0.2044(2) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.6840(3) 0.3413(2) 0.2549(2) 0.0231(7) Uani 1 1 d . . . . .
H16 H 0.6899 0.3872 0.3144 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4478(3) 0.2614(2) 0.2420(2) 0.0235(7) Uani 1 1 d . . . . .
H17 H 0.3852 0.1887 0.2098 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4652(3) 0.2786(3) 0.3453(2) 0.0282(7) Uani 1 1 d . . . . .
H18A H 0.5104 0.2375 0.3595 0.034 Uiso 1 1 calc R U . . .
H18B H 0.5166 0.3527 0.3806 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3395(3) 0.2466(3) 0.3752(2) 0.0418(9) Uani 1 1 d . . . . .
H19A H 0.2874 0.1739 0.3388 0.063 Uiso 1 1 calc R U . . .
H19B H 0.2972 0.2904 0.3652 0.063 Uiso 1 1 calc R U . . .
H19C H 0.3532 0.2549 0.4408 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6564(3) 0.1363(3) -0.0150(2) 0.0336(8) Uani 1 1 d . . . . .
H20A H 0.6128 0.0643 -0.0185 0.050 Uiso 1 1 calc R U . . .
H20B H 0.7400 0.1471 -0.0278 0.050 Uiso 1 1 calc R U . . .
H20C H 0.6092 0.1506 -0.0606 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3932(3) 0.3315(2) 0.2156(2) 0.0227(7) Uani 1 1 d . . . . .
C22 C 0.3002(3) 0.2932(2) 0.1366(2) 0.0242(7) Uani 1 1 d . . . . .
C23 C 0.2563(3) 0.3590(2) 0.1074(2) 0.0235(7) Uani 1 1 d . . . . .
C24 C 0.3068(3) 0.4656(2) 0.1591(2) 0.0229(7) Uani 1 1 d . . . . .
C25 C 0.3901(3) 0.5036(2) 0.2440(2) 0.0227(7) Uani 1 1 d . . . . .
C26 C 0.4344(3) 0.4362(2) 0.2684(2) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.4955 0.4631 0.3235 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4259(3) 0.6143(2) 0.3087(2) 0.0240(7) Uani 1 1 d . . . . .
H27 H 0.3581 0.6353 0.2903 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4246(3) 0.6202(3) 0.4092(2) 0.0285(7) Uani 1 1 d . . . . .
H28A H 0.4812 0.5899 0.4280 0.034 Uiso 1 1 calc R U . . .
H28B H 0.4564 0.6937 0.4496 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2940(3) 0.5626(3) 0.4223(3) 0.0455(10) Uani 1 1 d . . . . .
H29A H 0.2634 0.4892 0.3842 0.068 Uiso 1 1 calc R U . . .
H29B H 0.2377 0.5924 0.4039 0.068 Uiso 1 1 calc R U . . .
H29C H 0.2969 0.5691 0.4873 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1573(3) 0.3138(2) 0.0200(2) 0.0265(7) Uani 1 1 d . . . . .
H30A H 0.0760 0.2760 0.0321 0.040 Uiso 1 1 calc R U . . .
H30B H 0.1787 0.2661 -0.0284 0.040 Uiso 1 1 calc R U . . .
H30C H 0.1534 0.3699 -0.0003 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5454(3) 0.6908(2) 0.2968(2) 0.0235(7) Uani 1 1 d . . . . .
C32 C 0.5424(3) 0.7493(2) 0.2404(2) 0.0250(7) Uani 1 1 d . . . . .
C33 C 0.6506(3) 0.8221(2) 0.2300(2) 0.0260(7) Uani 1 1 d . . . . .
C34 C 0.7664(3) 0.8330(2) 0.2746(2) 0.0252(7) Uani 1 1 d . . . . .
C35 C 0.7753(3) 0.7756(2) 0.3305(2) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.6638(3) 0.7053(2) 0.3397(2) 0.0235(7) Uani 1 1 d . . . . .
H36 H 0.6682 0.6652 0.3770 0.028 Uiso 1 1 calc R U . . .
C37 C 0.9021(3) 0.7860(2) 0.3769(2) 0.0244(7) Uani 1 1 d . . . . .
H37 H 0.9640 0.8555 0.3809 0.029 Uiso 1 1 calc R U . . .
C38 C 0.9071(3) 0.7863(3) 0.4764(2) 0.0272(7) Uani 1 1 d . . . . .
H38A H 0.8345 0.7263 0.4777 0.033 Uiso 1 1 calc R U . . .
H38B H 0.9838 0.7781 0.4973 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9064(4) 0.8853(3) 0.5429(2) 0.0389(9) Uani 1 1 d . . . . .
H39A H 0.8304 0.8936 0.5229 0.058 Uiso 1 1 calc R U . . .
H39B H 0.9798 0.9448 0.5437 0.058 Uiso 1 1 calc R U . . .
H39C H 0.9083 0.8812 0.6050 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6469(3) 0.8862(3) 0.1707(3) 0.0361(8) Uani 1 1 d . . . . .
H40A H 0.6930 0.8725 0.1216 0.054 Uiso 1 1 calc R U . . .
H40B H 0.6854 0.9599 0.2086 0.054 Uiso 1 1 calc R U . . .
H40C H 0.5599 0.8679 0.1432 0.054 Uiso 1 1 calc R U . . .
N1 N 0.3863(2) 0.5155(2) -0.02371(18) 0.0264(6) Uani 1 1 d D . . . .
H1N H 0.353(3) 0.517(3) 0.0292(16) 0.028(9) Uiso 1 1 d D . . . .
C41 C 0.5108(3) 0.6037(3) 0.0120(2) 0.0291(8) Uani 1 1 d . . . . .
H41A H 0.5005 0.6672 0.0476 0.035 Uiso 1 1 calc R U . . .
H41B H 0.5492 0.6163 -0.0404 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5955(3) 0.5805(3) 0.0732(2) 0.0303(8) Uani 1 1 d . . . . .
H42A H 0.6777 0.6399 0.0959 0.036 Uiso 1 1 calc R U . . .
H42B H 0.5591 0.5722 0.1274 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3037(3) 0.5367(3) -0.0868(3) 0.0404(9) Uani 1 1 d . . . . .
H43A H 0.3422 0.5462 -0.1393 0.061 Uiso 1 1 calc R U . . .
H43B H 0.2927 0.5997 -0.0533 0.061 Uiso 1 1 calc R U . . .
H43C H 0.2222 0.4780 -0.1093 0.061 Uiso 1 1 calc R U . . .
N2 N 0.0314(2) 0.0800(2) 0.08864(19) 0.0313(7) Uani 1 1 d . . . . .
C44 C 0.0462(3) -0.0175(3) 0.0785(3) 0.0363(9) Uani 1 1 d . . . . .
H44A H -0.0309 -0.0686 0.0863 0.044 Uiso 1 1 calc R U . . .
H44B H 0.1162 -0.0048 0.1268 0.044 Uiso 1 1 calc R U . . .
C45 C -0.0721(3) 0.0604(3) 0.0154(2) 0.0349(8) Uani 1 1 d . . . . .
H45A H -0.0822 0.1258 0.0216 0.042 Uiso 1 1 calc R U . . .
H45B H -0.1510 0.0104 0.0223 0.042 Uiso 1 1 calc R U . . .
C46 C 0.0086(4) 0.1254(3) 0.1812(3) 0.0447(10) Uani 1 1 d . . . . .
H46A H -0.0659 0.0752 0.1914 0.067 Uiso 1 1 calc R U . . .
H46B H -0.0044 0.1885 0.1849 0.067 Uiso 1 1 calc R U . . .
H46C H 0.0810 0.1424 0.2284 0.067 Uiso 1 1 calc R U . . .
N3 N 1.3655(3) 0.9503(3) 0.4747(2) 0.0447(8) Uani 1 1 d . . . . .
C47 C 1.4302(4) 1.0483(3) 0.5521(3) 0.0471(10) Uani 1 1 d . . . . .
H47A H 1.4405 1.0337 0.6099 0.057 Uiso 1 1 calc R U . . .
H47B H 1.3792 1.0901 0.5584 0.057 Uiso 1 1 calc R U . . .
C48 C 1.5568(4) 1.1092(3) 0.5371(3) 0.0465(10) Uani 1 1 d . . . . .
H48A H 1.5461 1.1281 0.4817 0.056 Uiso 1 1 calc R U . . .
H48B H 1.5992 1.1742 0.5907 0.056 Uiso 1 1 calc R U . . .
C49 C 1.2445(4) 0.8923(4) 0.4915(3) 0.0673(14) Uani 1 1 d . . . . .
H49A H 1.2033 0.8257 0.4409 0.101 Uiso 1 1 calc R U . . .
H49B H 1.1924 0.9321 0.4951 0.101 Uiso 1 1 calc R U . . .
H49C H 1.2566 0.8801 0.5497 0.101 Uiso 1 1 calc R U . . .
O9 O 1.2759(2) 0.9589(2) 0.30791(19) 0.0476(7) Uani 1 1 d D . . . .
H9O H 1.310(4) 0.947(4) 0.355(2) 0.071 Uiso 1 1 d D U . . .
C50 C 1.3655(4) 0.9751(3) 0.2518(3) 0.0467(10) Uani 1 1 d . . . . .
H50A H 1.4384 1.0394 0.2854 0.070 Uiso 1 1 calc R U . . .
H50B H 1.3290 0.9803 0.1953 0.070 Uiso 1 1 calc R U . . .
H50C H 1.3913 0.9168 0.2358 0.070 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0261(12) 0.0272(13) 0.0411(14) 0.0172(11) 0.0112(11) 0.0108(10)
O2 0.0219(12) 0.0307(13) 0.0332(13) 0.0089(10) 0.0102(10) 0.0129(10)
O3 0.0270(13) 0.0301(13) 0.0323(13) 0.0060(11) 0.0095(10) 0.0124(10)
O4 0.0246(13) 0.0331(14) 0.0339(13) -0.0014(11) -0.0006(10) 0.0122(11)
O5 0.0195(11) 0.0228(12) 0.0335(13) 0.0046(10) 0.0040(10) 0.0074(10)
O6 0.0235(12) 0.0275(13) 0.0298(12) 0.0113(10) 0.0052(9) 0.0136(10)
O7 0.0211(12) 0.0300(14) 0.0404(14) 0.0125(12) -0.0013(10) 0.0095(10)
O8 0.0208(12) 0.0342(14) 0.0454(14) 0.0208(12) 0.0060(11) 0.0099(10)
C1 0.0160(15) 0.0280(18) 0.0239(16) 0.0068(14) 0.0005(13) 0.0093(13)
C2 0.0184(16) 0.0274(18) 0.0283(17) 0.0124(14) 0.0033(13) 0.0088(13)
C3 0.0180(16) 0.0327(19) 0.0285(18) 0.0111(15) 0.0034(13) 0.0112(14)
C4 0.0185(16) 0.0305(19) 0.0268(17) 0.0079(14) 0.0036(13) 0.0141(14)
C5 0.0174(15) 0.0269(18) 0.0254(17) 0.0087(14) 0.0009(13) 0.0100(13)
C6 0.0186(16) 0.0292(18) 0.0235(16) 0.0091(14) 0.0052(13) 0.0104(14)
C7 0.0197(16) 0.0282(18) 0.0287(17) 0.0095(14) 0.0064(13) 0.0141(14)
C8 0.0245(17) 0.0326(19) 0.0275(18) 0.0104(15) 0.0023(14) 0.0131(15)
C9 0.052(2) 0.043(2) 0.037(2) 0.0155(18) 0.0044(18) 0.0259(19)
C10 0.0319(19) 0.040(2) 0.0341(19) 0.0177(16) 0.0124(15) 0.0215(16)
C11 0.0216(16) 0.0275(18) 0.0268(17) 0.0118(14) 0.0051(13) 0.0125(14)
C12 0.0291(18) 0.0265(18) 0.0270(17) 0.0116(14) 0.0108(14) 0.0191(14)
C13 0.0271(17) 0.0285(18) 0.0270(17) 0.0071(14) 0.0048(14) 0.0161(15)
C14 0.0226(17) 0.0231(18) 0.0307(18) 0.0065(14) 0.0001(14) 0.0099(14)
C15 0.0230(16) 0.0259(18) 0.0260(17) 0.0120(14) 0.0042(13) 0.0128(14)
C16 0.0259(17) 0.0255(18) 0.0203(16) 0.0071(13) 0.0054(13) 0.0136(14)
C17 0.0187(16) 0.0239(17) 0.0282(17) 0.0081(14) 0.0055(13) 0.0094(13)
C18 0.0248(17) 0.0304(19) 0.0323(18) 0.0112(15) 0.0068(14) 0.0138(15)
C19 0.032(2) 0.058(3) 0.033(2) 0.0183(19) 0.0079(16) 0.0132(18)
C20 0.0267(18) 0.035(2) 0.0322(19) 0.0011(16) 0.0050(15) 0.0130(15)
C21 0.0190(16) 0.0288(18) 0.0241(16) 0.0109(14) 0.0091(13) 0.0116(14)
C22 0.0167(15) 0.0225(17) 0.0289(17) 0.0049(14) 0.0074(13) 0.0056(13)
C23 0.0162(15) 0.0277(18) 0.0255(17) 0.0091(14) 0.0051(13) 0.0075(13)
C24 0.0192(16) 0.0286(18) 0.0271(17) 0.0120(14) 0.0094(13) 0.0137(14)
C25 0.0162(15) 0.0271(18) 0.0235(16) 0.0065(14) 0.0060(12) 0.0087(13)
C26 0.0183(16) 0.0261(18) 0.0230(16) 0.0045(14) 0.0008(13) 0.0082(13)
C27 0.0213(16) 0.0249(18) 0.0286(17) 0.0064(14) 0.0056(13) 0.0145(14)
C28 0.0253(17) 0.0290(19) 0.0279(18) 0.0048(15) 0.0054(14) 0.0113(15)
C29 0.035(2) 0.062(3) 0.033(2) 0.0132(19) 0.0145(17) 0.0128(19)
C30 0.0230(17) 0.0263(18) 0.0288(18) 0.0072(14) 0.0027(14) 0.0107(14)
C31 0.0224(16) 0.0222(17) 0.0221(16) 0.0009(13) 0.0035(13) 0.0102(13)
C32 0.0223(17) 0.0264(18) 0.0232(17) 0.0020(14) 0.0000(13) 0.0126(14)
C33 0.0265(17) 0.0212(17) 0.0293(18) 0.0067(14) 0.0045(14) 0.0103(14)
C34 0.0264(17) 0.0214(17) 0.0270(17) 0.0056(14) 0.0056(14) 0.0106(14)
C35 0.0235(17) 0.0242(18) 0.0235(16) 0.0040(14) 0.0036(13) 0.0113(14)
C36 0.0248(17) 0.0267(18) 0.0205(16) 0.0047(13) 0.0045(13) 0.0147(14)
C37 0.0190(16) 0.0248(18) 0.0269(17) 0.0066(14) 0.0029(13) 0.0082(13)
C38 0.0228(17) 0.0303(19) 0.0256(17) 0.0078(14) 0.0026(13) 0.0093(14)
C39 0.044(2) 0.038(2) 0.0290(19) 0.0083(16) 0.0097(16) 0.0128(18)
C40 0.0258(18) 0.039(2) 0.046(2) 0.0203(18) 0.0020(16) 0.0128(16)
N1 0.0247(14) 0.0350(17) 0.0258(15) 0.0126(13) 0.0078(12) 0.0169(12)
C41 0.0263(18) 0.0296(19) 0.0344(19) 0.0111(15) 0.0110(15) 0.0134(15)
C42 0.0262(18) 0.033(2) 0.0293(18) 0.0067(15) 0.0076(14) 0.0119(15)
C43 0.036(2) 0.055(3) 0.043(2) 0.0266(19) 0.0066(17) 0.0246(19)
N2 0.0251(15) 0.0278(16) 0.0372(16) 0.0062(13) 0.0058(12) 0.0106(12)
C44 0.0299(19) 0.027(2) 0.047(2) 0.0097(17) -0.0007(16) 0.0089(15)
C45 0.0237(18) 0.0267(19) 0.050(2) 0.0073(17) 0.0025(16) 0.0108(15)
C46 0.043(2) 0.038(2) 0.043(2) 0.0056(18) 0.0152(18) 0.0105(18)
N3 0.0276(16) 0.048(2) 0.054(2) 0.0149(17) 0.0035(15) 0.0138(15)
C47 0.047(2) 0.058(3) 0.041(2) 0.008(2) 0.0070(19) 0.035(2)
C48 0.048(2) 0.033(2) 0.048(2) 0.0052(18) 0.0005(19) 0.0137(18)
C49 0.046(3) 0.085(4) 0.070(3) 0.040(3) 0.014(2) 0.015(2)
O9 0.0353(15) 0.0511(18) 0.0496(17) 0.0145(14) 0.0052(13) 0.0126(13)
C50 0.044(2) 0.050(3) 0.038(2) 0.0077(19) 0.0078(18) 0.017(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
O1 C2 1.385(4) . ?
O1 H1O 0.839(19) . ?
O2 C4 1.385(4) . ?
O2 H2O 0.850(18) . ?
O3 C12 1.383(4) . ?
O3 H3O 0.844(19) . ?
O4 C14 1.367(4) . ?
O4 H4O 0.844(19) . ?
O5 C22 1.373(4) . ?
O5 H5O 0.857(18) . ?
O6 C24 1.363(4) . ?
O7 C32 1.381(4) . ?
O7 H7O 0.849(19) . ?
O8 C34 1.370(4) . ?
O8 H8O 0.832(19) . ?
C1 C2 1.396(4) . ?
C1 C6 1.397(4) . ?
C1 C37 1.524(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.400(5) . ?
C3 C10 1.505(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.395(4) . ?
C5 C7 1.528(4) . ?
C6 H6 0.9500 . ?
C7 C11 1.528(4) . ?
C7 C8 1.539(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.520(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.393(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.405(4) . ?
C13 C20 1.511(4) . ?
C14 C15 1.400(4) . ?
C15 C16 1.396(4) . ?
C15 C17 1.522(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.523(4) . ?
C17 C18 1.532(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.530(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.394(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.409(4) . ?
C23 C24 1.406(4) . ?
C23 C30 1.516(4) . ?
C24 C25 1.404(4) . ?
C25 C26 1.397(4) . ?
C25 C27 1.525(4) . ?
C26 H26 0.9500 . ?
C27 C31 1.515(4) . ?
C27 C28 1.536(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.523(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.401(4) . ?
C31 C36 1.405(4) . ?
C32 C33 1.394(4) . ?
C33 C34 1.406(4) . ?
C33 C40 1.505(5) . ?
C34 C35 1.398(4) . ?
C35 C36 1.394(4) . ?
C35 C37 1.534(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.538(4) . ?
C37 H37 1.0000 . ?
C38 C39 1.520(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 C41 1.489(4) . ?
N1 C42 1.494(4) 2_665 ?
N1 C43 1.496(4) . ?
N1 H1N 0.934(18) . ?
C41 C42 1.513(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N1 1.494(4) 2_665 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N2 C44 1.471(4) . ?
N2 C45 1.478(4) . ?
N2 C46 1.482(5) . ?
C44 C45 1.507(5) 2 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C44 1.507(5) 2 ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N3 C49 1.458(5) . ?
N3 C48 1.460(5) 2_876 ?
N3 C47 1.468(5) . ?
C47 C48 1.509(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N3 1.460(5) 2_876 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O9 C50 1.413(5) . ?
O9 H9O 0.892(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
C2 O1 H1O 115(3) . . ?
C4 O2 H2O 113(3) . . ?
C12 O3 H3O 109(3) . . ?
C14 O4 H4O 112(3) . . ?
C22 O5 H5O 110(3) . . ?
C32 O7 H7O 109(3) . . ?
C34 O8 H8O 112(3) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 C37 120.8(3) . . ?
C6 C1 C37 121.9(3) . . ?
O1 C2 C1 118.5(3) . . ?
O1 C2 C3 119.0(3) . . ?
C1 C2 C3 122.4(3) . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C10 120.7(3) . . ?
C4 C3 C10 121.6(3) . . ?
O2 C4 C5 117.3(3) . . ?
O2 C4 C3 120.3(3) . . ?
C5 C4 C3 122.3(3) . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C7 122.0(3) . . ?
C4 C5 C7 120.8(3) . . ?
C5 C6 C1 123.0(3) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
C11 C7 C5 112.1(2) . . ?
C11 C7 C8 112.4(3) . . ?
C5 C7 C8 113.0(3) . . ?
C11 C7 H7 106.2 . . ?
C5 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C9 C8 C7 112.5(3) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.2(3) . . ?
C16 C11 C7 121.4(3) . . ?
C12 C11 C7 121.4(3) . . ?
O3 C12 C13 116.0(3) . . ?
O3 C12 C11 121.7(3) . . ?
C13 C12 C11 122.3(3) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C20 121.8(3) . . ?
C14 C13 C20 119.9(3) . . ?
O4 C14 C15 122.6(3) . . ?
O4 C14 C13 115.8(3) . . ?
C15 C14 C13 121.6(3) . . ?
C16 C15 C14 117.3(3) . . ?
C16 C15 C17 122.1(3) . . ?
C14 C15 C17 120.6(3) . . ?
C11 C16 C15 123.3(3) . . ?
C11 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C15 C17 C21 110.4(2) . . ?
C15 C17 C18 113.4(2) . . ?
C21 C17 C18 113.0(3) . . ?
C15 C17 H17 106.5 . . ?
C21 C17 H17 106.5 . . ?
C18 C17 H17 106.5 . . ?
C19 C18 C17 111.3(3) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.4(3) . . ?
C26 C21 C17 121.7(3) . . ?
C22 C21 C17 120.9(3) . . ?
O5 C22 C21 119.3(3) . . ?
O5 C22 C23 119.1(3) . . ?
C21 C22 C23 121.4(3) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 C30 121.4(3) . . ?
C22 C23 C30 119.3(3) . . ?
O6 C24 C25 120.2(3) . . ?
O6 C24 C23 119.8(3) . . ?
C25 C24 C23 119.9(3) . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 C27 121.5(3) . . ?
C24 C25 C27 120.2(3) . . ?
C21 C26 C25 123.1(3) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C31 C27 C25 113.1(2) . . ?
C31 C27 C28 113.5(3) . . ?
C25 C27 C28 111.9(3) . . ?
C31 C27 H27 105.9 . . ?
C25 C27 H27 105.9 . . ?
C28 C27 H27 105.9 . . ?
C29 C28 C27 112.0(3) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.8(3) . . ?
C32 C31 C27 121.0(3) . . ?
C36 C31 C27 122.2(3) . . ?
O7 C32 C33 116.9(3) . . ?
O7 C32 C31 120.8(3) . . ?
C33 C32 C31 122.3(3) . . ?
C32 C33 C34 118.1(3) . . ?
C32 C33 C40 122.2(3) . . ?
C34 C33 C40 119.7(3) . . ?
O8 C34 C35 122.5(3) . . ?
O8 C34 C33 115.4(3) . . ?
C35 C34 C33 122.1(3) . . ?
C36 C35 C34 117.2(3) . . ?
C36 C35 C37 121.1(3) . . ?
C34 C35 C37 121.7(3) . . ?
C35 C36 C31 123.4(3) . . ?
C35 C36 H36 118.3 . . ?
C31 C36 H36 118.3 . . ?
C1 C37 C35 110.8(2) . . ?
C1 C37 C38 113.3(3) . . ?
C35 C37 C38 113.5(3) . . ?
C1 C37 H37 106.2 . . ?
C35 C37 H37 106.2 . . ?
C38 C37 H37 106.2 . . ?
C39 C38 C37 112.6(3) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N1 C42 108.7(2) . 2_665 ?
C41 N1 C43 110.6(3) . . ?
C42 N1 C43 110.6(3) 2_665 . ?
C41 N1 H1N 103(2) . . ?
C42 N1 H1N 118(2) 2_665 . ?
C43 N1 H1N 106(2) . . ?
N1 C41 C42 110.5(3) . . ?
N1 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N1 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N1 C42 C41 112.2(3) 2_665 . ?
N1 C42 H42A 109.2 2_665 . ?
C41 C42 H42A 109.2 . . ?
N1 C42 H42B 109.2 2_665 . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 N2 C45 109.2(3) . . ?
C44 N2 C46 111.4(3) . . ?
C45 N2 C46 110.8(3) . . ?
N2 C44 C45 110.1(3) . 2 ?
N2 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 2 . ?
N2 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 2 . ?
H44A C44 H44B 108.2 . . ?
N2 C45 C44 110.5(3) . 2 ?
N2 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 2 . ?
N2 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 2 . ?
H45A C45 H45B 108.1 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 N3 C48 111.2(3) . 2_876 ?
C49 N3 C47 109.8(3) . . ?
C48 N3 C47 109.4(3) 2_876 . ?
N3 C47 C48 110.9(3) . . ?
N3 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
N3 C48 C47 111.3(3) 2_876 . ?
N3 C48 H48A 109.4 2_876 . ?
C47 C48 H48A 109.4 . . ?
N3 C48 H48B 109.4 2_876 . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
N3 C49 H49A 109.5 . . ?
N3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O9 H9O 106(3) . . ?
O9 C50 H50A 109.5 . . ?
O9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C6 C1 C2 O1 179.3(3) . . . . ?
C37 C1 C2 O1 -1.6(4) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C37 C1 C2 C3 -178.1(3) . . . . ?
O1 C2 C3 C4 179.8(3) . . . . ?
C1 C2 C3 C4 -3.7(4) . . . . ?
O1 C2 C3 C10 -1.3(4) . . . . ?
C1 C2 C3 C10 175.2(3) . . . . ?
C2 C3 C4 O2 177.5(3) . . . . ?
C10 C3 C4 O2 -1.4(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C10 C3 C4 C5 -177.2(3) . . . . ?
O2 C4 C5 C6 -174.9(3) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
O2 C4 C5 C7 4.6(4) . . . . ?
C3 C4 C5 C7 -179.4(3) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
C7 C5 C6 C1 178.4(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C37 C1 C6 C5 -178.9(3) . . . . ?
C6 C5 C7 C11 86.7(3) . . . . ?
C4 C5 C7 C11 -92.8(3) . . . . ?
C6 C5 C7 C8 -41.5(4) . . . . ?
C4 C5 C7 C8 139.0(3) . . . . ?
C11 C7 C8 C9 61.0(4) . . . . ?
C5 C7 C8 C9 -170.9(3) . . . . ?
C5 C7 C11 C16 -85.3(4) . . . . ?
C8 C7 C11 C16 43.3(4) . . . . ?
C5 C7 C11 C12 93.9(3) . . . . ?
C8 C7 C11 C12 -137.5(3) . . . . ?
C16 C11 C12 O3 178.9(3) . . . . ?
C7 C11 C12 O3 -0.4(4) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
C7 C11 C12 C13 179.5(3) . . . . ?
O3 C12 C13 C14 -178.6(3) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
O3 C12 C13 C20 -0.2(4) . . . . ?
C11 C12 C13 C20 180.0(3) . . . . ?
C12 C13 C14 O4 178.4(3) . . . . ?
C20 C13 C14 O4 0.0(4) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C20 C13 C14 C15 179.9(3) . . . . ?
O4 C14 C15 C16 -178.6(3) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
O4 C14 C15 C17 0.7(5) . . . . ?
C13 C14 C15 C17 -179.2(3) . . . . ?
C12 C11 C16 C15 1.1(5) . . . . ?
C7 C11 C16 C15 -179.7(3) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
C17 C15 C16 C11 179.5(3) . . . . ?
C16 C15 C17 C21 90.3(3) . . . . ?
C14 C15 C17 C21 -89.0(3) . . . . ?
C16 C15 C17 C18 -37.8(4) . . . . ?
C14 C15 C17 C18 142.9(3) . . . . ?
C15 C17 C18 C19 -167.3(3) . . . . ?
C21 C17 C18 C19 66.0(4) . . . . ?
C15 C17 C21 C26 -85.1(3) . . . . ?
C18 C17 C21 C26 43.1(4) . . . . ?
C15 C17 C21 C22 94.2(3) . . . . ?
C18 C17 C21 C22 -137.5(3) . . . . ?
C26 C21 C22 O5 -179.7(3) . . . . ?
C17 C21 C22 O5 0.9(4) . . . . ?
C26 C21 C22 C23 4.7(4) . . . . ?
C17 C21 C22 C23 -174.7(3) . . . . ?
O5 C22 C23 C24 -175.9(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
O5 C22 C23 C30 2.9(4) . . . . ?
C21 C22 C23 C30 178.6(3) . . . . ?
C22 C23 C24 O6 170.8(3) . . . . ?
C30 C23 C24 O6 -8.0(4) . . . . ?
C22 C23 C24 C25 -6.8(4) . . . . ?
C30 C23 C24 C25 174.4(3) . . . . ?
O6 C24 C25 C26 -168.5(3) . . . . ?
C23 C24 C25 C26 9.2(4) . . . . ?
O6 C24 C25 C27 14.0(4) . . . . ?
C23 C24 C25 C27 -168.4(3) . . . . ?
C22 C21 C26 C25 -2.2(4) . . . . ?
C17 C21 C26 C25 177.2(3) . . . . ?
C24 C25 C26 C21 -4.7(5) . . . . ?
C27 C25 C26 C21 172.8(3) . . . . ?
C26 C25 C27 C31 88.3(4) . . . . ?
C24 C25 C27 C31 -94.3(3) . . . . ?
C26 C25 C27 C28 -41.4(4) . . . . ?
C24 C25 C27 C28 136.1(3) . . . . ?
C31 C27 C28 C29 166.0(3) . . . . ?
C25 C27 C28 C29 -64.5(4) . . . . ?
C25 C27 C31 C32 95.6(3) . . . . ?
C28 C27 C31 C32 -135.6(3) . . . . ?
C25 C27 C31 C36 -83.1(3) . . . . ?
C28 C27 C31 C36 45.8(4) . . . . ?
C36 C31 C32 O7 177.0(3) . . . . ?
C27 C31 C32 O7 -1.8(4) . . . . ?
C36 C31 C32 C33 -2.9(4) . . . . ?
C27 C31 C32 C33 178.4(3) . . . . ?
O7 C32 C33 C34 -176.8(3) . . . . ?
C31 C32 C33 C34 3.1(5) . . . . ?
O7 C32 C33 C40 1.2(5) . . . . ?
C31 C32 C33 C40 -178.9(3) . . . . ?
C32 C33 C34 O8 178.8(3) . . . . ?
C40 C33 C34 O8 0.7(4) . . . . ?
C32 C33 C34 C35 -2.0(5) . . . . ?
C40 C33 C34 C35 179.9(3) . . . . ?
O8 C34 C35 C36 180.0(3) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
O8 C34 C35 C37 -2.4(5) . . . . ?
C33 C34 C35 C37 178.4(3) . . . . ?
C34 C35 C36 C31 -0.7(4) . . . . ?
C37 C35 C36 C31 -178.3(3) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
C27 C31 C36 C35 -179.6(3) . . . . ?
C2 C1 C37 C35 89.9(3) . . . . ?
C6 C1 C37 C35 -91.0(3) . . . . ?
C2 C1 C37 C38 -141.2(3) . . . . ?
C6 C1 C37 C38 37.9(4) . . . . ?
C36 C35 C37 C1 85.6(3) . . . . ?
C34 C35 C37 C1 -91.9(4) . . . . ?
C36 C35 C37 C38 -43.2(4) . . . . ?
C34 C35 C37 C38 139.3(3) . . . . ?
C1 C37 C38 C39 161.8(3) . . . . ?
C35 C37 C38 C39 -70.7(4) . . . . ?
C42 N1 C41 C42 -56.5(4) 2_665 . . . ?
C43 N1 C41 C42 -178.1(3) . . . . ?
N1 C41 C42 N1 58.5(4) . . . 2_665 ?
C45 N2 C44 C45 58.5(4) . . . 2 ?
C46 N2 C44 C45 -178.7(3) . . . 2 ?
C44 N2 C45 C44 -58.8(4) . . . 2 ?
C46 N2 C45 C44 178.1(3) . . . 2 ?
C49 N3 C47 C48 179.1(3) . . . . ?
C48 N3 C47 C48 56.8(5) 2_876 . . . ?
N3 C47 C48 N3 -57.9(5) . . . 2_876 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O9 0.839(19) 1.78(2) 2.611(3) 173(4) .
O2 H2O O6 0.850(18) 1.75(2) 2.584(3) 167(4) 1_655
O3 H3O O2 0.844(19) 1.864(19) 2.707(3) 178(4) .
O4 H4O O5 0.844(19) 1.87(2) 2.703(3) 169(4) .
O5 H5O N2 0.857(18) 1.73(2) 2.578(3) 172(4) .
O7 H7O O6 0.849(19) 1.88(2) 2.711(3) 167(4) .
O8 H8O O1 0.832(19) 1.87(2) 2.691(3) 170(4) .
N1 H1N O6 0.934(18) 1.776(19) 2.703(3) 172(3) .
O9 H9O N3 0.892(19) 1.90(2) 2.768(4) 163(4) .

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 969818'