# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dan9402
_database_code_depnum_ccdc_archive 'CCDC 1942435'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H93 N3 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         1172.54

_chemical_melting_point          ?

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

_cell_length_a                   11.0932(3)
_cell_length_b                   11.2131(4)
_cell_length_c                   27.2387(8)
_cell_angle_alpha                96.3970(10)
_cell_angle_beta                 98.6070(10)
_cell_angle_gamma                95.688(3)
_cell_volume                     3305.99(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9428
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            25640
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       21

_refine_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.

One stilbazole-C8 molecule is disordered over two 
positions. Several restraints (SADI, SAME, ISOR and SIMU) 
were used in order to improve refinement stability.

The hydrogens at O1, O2, O3 and O4 atoms were refined 
freely, but with some O-H distance restraints (DFIX for O4
atom).
;

_reflns_number_total             11419
_reflns_number_gt                8112
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1699
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         11419
_refine_ls_number_parameters     950
_refine_ls_number_restraints     433
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+3.1148P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 1.1600(2) 0.85261(18) 0.27425(9) 0.0518(6) Uani d . . . 1.0 . .
H H01 1.119(4) 0.868(4) 0.2976(15) 0.088(14) Uiso d . . . 1.0 . .
O O2 1.2613(2) 0.7568(2) 0.19473(9) 0.0562(6) Uani d . . . 1.0 . .
H H02 1.257(3) 0.840(4) 0.2024(14) 0.085(13) Uiso d . . . 1.0 . .
O O3 1.0303(2) -0.08214(19) 0.34943(9) 0.0583(6) Uani d . . . 1.0 . .
H H03 1.008(4) -0.139(4) 0.3694(18) 0.118(17) Uiso d . . . 1.0 . .
O O4 0.81096(19) 0.20028(18) 0.43588(8) 0.0483(5) Uani d . . D 1.0 . .
H H04 0.802(3) 0.136(2) 0.4557(11) 0.064(10) Uiso d . . D 1.0 . .
C C1 1.0410(3) 0.4434(2) 0.31262(10) 0.0379(6) Uani d . . . 1.0 . .
H H1 0.9906 0.4758 0.3348 0.046 Uiso calc U . R 1.0 . .
C C2 1.0580(3) 0.3275(2) 0.31283(11) 0.0402(7) Uani d . . . 1.0 . .
H H2 1.1102 0.2986 0.2907 0.048 Uiso calc U . R 1.0 . .
C C11 1.0937(3) 0.5250(2) 0.28082(10) 0.0383(6) Uani d . . . 1.0 . .
C C12 1.0966(2) 0.6497(2) 0.29150(10) 0.0374(6) Uani d . . . 1.0 . .
H H12 1.0595 0.681 0.3187 0.045 Uiso calc U . R 1.0 . .
C C13 1.1514(3) 0.7293(2) 0.26414(11) 0.0394(7) Uani d . . . 1.0 . .
C C14 1.2049(3) 0.6847(3) 0.22301(11) 0.0417(7) Uani d . . . 1.0 . .
C C15 1.1979(3) 0.5608(3) 0.21107(11) 0.0454(7) Uani d . . . 1.0 . .
H H15 1.2305 0.529 0.1827 0.054 Uiso calc U . R 1.0 . .
C C16 1.1450(3) 0.4824(3) 0.23922(11) 0.0441(7) Uani d . . . 1.0 . .
H H16 1.1431 0.3978 0.2303 0.053 Uiso calc U . R 1.0 . .
C C21 1.0085(2) 0.2380(2) 0.34197(10) 0.0370(6) Uani d . . . 1.0 . .
C C22 1.0399(3) 0.1204(3) 0.33372(11) 0.0420(7) Uani d . . . 1.0 . .
H H22 1.0929 0.1021 0.3103 0.05 Uiso calc U . R 1.0 . .
C C23 0.9948(3) 0.0303(2) 0.35927(11) 0.0403(7) Uani d . . . 1.0 . .
C C24 0.9175(3) 0.0550(2) 0.39374(10) 0.0382(6) Uani d . . . 1.0 . .
H H24 0.8859 -0.007 0.4111 0.046 Uiso calc U . R 1.0 . .
C C25 0.8869(2) 0.1719(2) 0.40251(10) 0.0372(6) Uani d . . . 1.0 . .
C C26 0.9319(3) 0.2632(2) 0.37722(10) 0.0376(6) Uani d . . . 1.0 . .
H H26 0.9106 0.3428 0.3839 0.045 Uiso calc U . R 1.0 . .
O O1A 1.5856(2) 1.85387(19) 0.08071(8) 0.0597(6) Uani d . . . 1.0 . .
N N1A 1.3035(2) 0.9983(2) 0.19635(10) 0.0495(6) Uani d . . . 1.0 . .
C C1A 1.4276(3) 1.3508(3) 0.16420(11) 0.0450(7) Uani d . . . 1.0 . .
H H1A 1.4208 1.4154 0.189 0.054 Uiso calc U . R 1.0 . .
C C2A 1.4735(3) 1.3809(3) 0.12413(11) 0.0451(7) Uani d . . . 1.0 . .
H H2A 1.4856 1.3164 0.1003 0.054 Uiso calc U . R 1.0 . .
C C11A 1.3473(3) 1.0139(3) 0.15415(12) 0.0521(8) Uani d . . . 1.0 . .
H H11A 1.3498 0.9441 0.1313 0.063 Uiso calc U . R 1.0 . .
C C12A 1.3887(3) 1.1241(3) 0.14161(11) 0.0474(7) Uani d . . . 1.0 . .
H H12A 1.4186 1.1289 0.1109 0.057 Uiso calc U . R 1.0 . .
C C13A 1.3868(3) 1.2289(3) 0.17406(11) 0.0417(7) Uani d . . . 1.0 . .
C C14A 1.3427(3) 1.2125(3) 0.21830(11) 0.0464(7) Uani d . . . 1.0 . .
H H14A 1.34 1.2805 0.2421 0.056 Uiso calc U . R 1.0 . .
C C15A 1.3030(3) 1.0983(3) 0.22782(12) 0.0514(8) Uani d . . . 1.0 . .
H H15A 1.2737 1.0903 0.2585 0.062 Uiso calc U . R 1.0 . .
C C21A 1.5069(3) 1.5030(3) 0.11325(11) 0.0426(7) Uani d . . . 1.0 . .
C C22A 1.5637(3) 1.5227(3) 0.07202(12) 0.0480(8) Uani d . . . 1.0 . .
H H22A 1.5824 1.4549 0.0516 0.058 Uiso calc U . R 1.0 . .
C C23A 1.5937(3) 1.6368(3) 0.05985(12) 0.0499(8) Uani d . . . 1.0 . .
H H23A 1.6336 1.6473 0.0318 0.06 Uiso calc U . R 1.0 . .
C C24A 1.5650(3) 1.7359(3) 0.08896(12) 0.0470(7) Uani d . . . 1.0 . .
C C25A 1.5083(3) 1.7189(3) 0.13019(12) 0.0501(8) Uani d . . . 1.0 . .
H H25A 1.4888 1.7869 0.1503 0.06 Uiso calc U . R 1.0 . .
C C26A 1.4803(3) 1.6056(3) 0.14218(12) 0.0482(8) Uani d . . . 1.0 . .
H H26A 1.4421 1.596 0.1707 0.058 Uiso calc U . R 1.0 . .
C C31A 1.6451(3) 1.8831(3) 0.04000(12) 0.0513(8) Uani d . . . 1.0 . .
H H31A 1.5972 1.8432 0.0077 0.062 Uiso calc U . R 1.0 . .
H H31B 1.7284 1.8572 0.0436 0.062 Uiso calc U . R 1.0 . .
C C32A 1.6518(3) 2.0190(3) 0.04245(13) 0.0574(9) Uani d . . . 1.0 . .
H H32A 1.5673 2.0417 0.0398 0.069 Uiso calc U . R 1.0 . .
H H32B 1.6969 2.0557 0.0757 0.069 Uiso calc U . R 1.0 . .
C C33A 1.7128(3) 2.0729(3) 0.00280(12) 0.0540(8) Uani d . . . 1.0 . .
H H33A 1.6678 2.0378 -0.0307 0.065 Uiso calc U . R 1.0 . .
H H33B 1.7978 2.0515 0.0053 0.065 Uiso calc U . R 1.0 . .
C C34A 1.7161(3) 2.2100(3) 0.00791(12) 0.0535(8) Uani d . . . 1.0 . .
H H34A 1.6307 2.2305 0.0031 0.064 Uiso calc U . R 1.0 . .
H H34B 1.755 2.2439 0.0424 0.064 Uiso calc U . R 1.0 . .
C C35A 1.7844(3) 2.2699(3) -0.02848(13) 0.0519(8) Uani d . . . 1.0 . .
H H35A 1.7461 2.2354 -0.063 0.062 Uiso calc U . R 1.0 . .
H H35B 1.8701 2.2502 -0.0234 0.062 Uiso calc U . R 1.0 . .
C C36A 1.7864(3) 2.4060(3) -0.02371(13) 0.0535(8) Uani d . . . 1.0 . .
H H36A 1.701 2.4261 -0.0301 0.064 Uiso calc U . R 1.0 . .
H H36B 1.8223 2.4408 0.011 0.064 Uiso calc U . R 1.0 . .
C C37A 1.8588(4) 2.4632(3) -0.05922(15) 0.0710(11) Uani d . . . 1.0 . .
H H37A 1.8239 2.427 -0.0939 0.085 Uiso calc U . R 1.0 . .
H H37B 1.9445 2.4443 -0.0523 0.085 Uiso calc U . R 1.0 . .
C C38A 1.8596(4) 2.5992(4) -0.0557(2) 0.0977(15) Uani d . . . 1.0 . .
H H38A 1.7751 2.6189 -0.0627 0.147 Uiso calc U . R 1.0 . .
H H38B 1.9068 2.6303 -0.0801 0.147 Uiso calc U . R 1.0 . .
H H38C 1.8973 2.6363 -0.0219 0.147 Uiso calc U . R 1.0 . .
N N1B 0.9547(5) -0.2516(5) 0.4044(2) 0.0402(14) Uani d U P D 0.794(5) A 1
C C11B 1.0018(5) -0.2811(6) 0.4491(2) 0.0415(15) Uani d U P D 0.794(5) A 1
H H11B 1.0817 -0.2451 0.4644 0.05 Uiso calc U P R 0.794(5) A 1
C C12B 0.9385(5) -0.3620(5) 0.4738(2) 0.0402(12) Uani d U P D 0.794(5) A 1
H H12B 0.9757 -0.381 0.5052 0.048 Uiso calc U P R 0.794(5) A 1
C C13B 0.8209(5) -0.4155(4) 0.4528(2) 0.0357(11) Uani d U P D 0.794(5) A 1
C C14B 0.7726(4) -0.3868(5) 0.4063(2) 0.0433(12) Uani d U P D 0.794(5) A 1
H H14B 0.6935 -0.4228 0.3901 0.052 Uiso calc U P R 0.794(5) A 1
C C15B 0.8409(6) -0.3046(6) 0.3836(2) 0.0465(16) Uani d U P D 0.794(5) A 1
H H15B 0.8059 -0.2848 0.3519 0.056 Uiso calc U P R 0.794(5) A 1
C C1B 0.7429(4) -0.4979(4) 0.47671(17) 0.0461(11) Uani d U P D 0.794(5) A 1
H H1B 0.6706 -0.5389 0.4562 0.055 Uiso calc U P R 0.794(5) A 1
C C2B 0.7622(4) -0.5209(4) 0.52312(16) 0.0444(10) Uani d . P D 0.794(5) A 1
H H2B 0.8362 -0.4832 0.5435 0.053 Uiso calc U P R 0.794(5) A 1
C C21B 0.6802(5) -0.5994(3) 0.5466(2) 0.0387(10) Uani d U P D 0.794(5) A 1
C C22B 0.7233(4) -0.6352(4) 0.5925(2) 0.0416(11) Uani d U P D 0.794(5) A 1
H H22B 0.8049 -0.6064 0.6083 0.05 Uiso calc U P R 0.794(5) A 1
C C23B 0.6517(6) -0.7115(7) 0.6162(3) 0.0427(15) Uani d U P D 0.794(5) A 1
H H23B 0.685 -0.7378 0.6469 0.051 Uiso calc U P R 0.794(5) A 1
C C24B 0.5297(10) -0.749(2) 0.5943(5) 0.042(2) Uani d U P D 0.794(5) A 1
C C25B 0.4839(6) -0.7117(6) 0.5494(2) 0.0413(15) Uani d U P D 0.794(5) A 1
H H25B 0.4005 -0.7357 0.5349 0.05 Uiso calc U P R 0.794(5) A 1
C C26B 0.5577(5) -0.6400(5) 0.52530(18) 0.0420(11) Uani d U P D 0.794(5) A 1
H H26B 0.5252 -0.6176 0.4938 0.05 Uiso calc U P R 0.794(5) A 1
O O1B 0.4487(4) -0.8209(5) 0.61466(18) 0.0477(11) Uani d U P D 0.794(5) A 1
C C31B 0.4865(4) -0.8556(4) 0.66353(16) 0.0466(11) Uani d U P D 0.794(5) A 1
H H31E 0.5136 -0.7831 0.6885 0.056 Uiso calc U P R 0.794(5) A 1
H H31F 0.5551 -0.9055 0.6629 0.056 Uiso calc U P R 0.794(5) A 1
C C32B 0.3757(4) -0.9270(4) 0.67635(15) 0.0474(11) Uani d U P D 0.794(5) A 1
H H32E 0.3457 -0.9944 0.6492 0.057 Uiso calc U P R 0.794(5) A 1
H H32F 0.3096 -0.8742 0.6779 0.057 Uiso calc U P R 0.794(5) A 1
C C33B 0.4005(4) -0.9782(4) 0.72537(14) 0.0481(11) Uani d U P D 0.794(5) A 1
H H33E 0.4338 -0.9115 0.7525 0.058 Uiso calc U P R 0.794(5) A 1
H H33F 0.4635 -1.0344 0.7233 0.058 Uiso calc U P R 0.794(5) A 1
C C34B 0.2853(4) -1.0451(4) 0.73840(18) 0.0467(11) Uani d U P D 0.794(5) A 1
H H34E 0.2257 -0.9865 0.7436 0.056 Uiso calc U P R 0.794(5) A 1
H H34F 0.2474 -1.1056 0.7096 0.056 Uiso calc U P R 0.794(5) A 1
C C35B 0.3081(5) -1.1085(5) 0.78457(17) 0.0533(12) Uani d U P D 0.794(5) A 1
H H35E 0.3362 -1.0469 0.8141 0.064 Uiso calc U P R 0.794(5) A 1
H H35F 0.3751 -1.1595 0.7812 0.064 Uiso calc U P R 0.794(5) A 1
C C36B 0.1960(4) -1.1875(5) 0.79393(18) 0.0522(12) Uani d U P D 0.794(5) A 1
H H36E 0.1313 -1.1356 0.8002 0.063 Uiso calc U P R 0.794(5) A 1
H H36F 0.1637 -1.245 0.7634 0.063 Uiso calc U P R 0.794(5) A 1
C C37B 0.2232(6) -1.2581(5) 0.8379(2) 0.0672(15) Uani d U P D 0.794(5) A 1
H H37E 0.2524 -1.2 0.8685 0.081 Uiso calc U P R 0.794(5) A 1
H H37F 0.291 -1.3064 0.8322 0.081 Uiso calc U P R 0.794(5) A 1
C C38B 0.1154(7) -1.3423(6) 0.8471(2) 0.083(2) Uani d U P D 0.794(5) A 1
H H38D 0.1411 -1.384 0.876 0.124 Uiso calc U P R 0.794(5) A 1
H H38E 0.0484 -1.2953 0.8539 0.124 Uiso calc U P R 0.794(5) A 1
H H38F 0.0871 -1.402 0.8175 0.124 Uiso calc U P R 0.794(5) A 1
N N1D 0.922(2) -0.252(3) 0.3962(11) 0.040(6) Uiso d U P D 0.206(5) A 2
C C11D 0.998(2) -0.264(3) 0.4386(12) 0.042(6) Uiso d U P D 0.206(5) A 2
H H11D 1.0775 -0.221 0.4441 0.051 Uiso calc U P R 0.206(5) A 2
C C12D 0.969(2) -0.335(2) 0.4748(9) 0.039(6) Uiso d U P D 0.206(5) A 2
H H12D 1.0269 -0.3364 0.5042 0.047 Uiso calc U P R 0.206(5) A 2
C C13D 0.8560(19) -0.4033(17) 0.4679(7) 0.031(5) Uiso d U P D 0.206(5) A 2
C C14D 0.782(2) -0.401(2) 0.4224(8) 0.040(6) Uiso d U P D 0.206(5) A 2
H H14D 0.7062 -0.4513 0.4144 0.048 Uiso calc U P R 0.206(5) A 2
C C15D 0.817(3) -0.326(3) 0.3882(10) 0.049(7) Uiso d U P D 0.206(5) A 2
H H15D 0.7626 -0.3278 0.3575 0.059 Uiso calc U P R 0.206(5) A 2
C C1D 0.8039(12) -0.4766(11) 0.5026(6) 0.031(3) Uani d U P D 0.206(5) A 2
H H1D 0.8551 -0.4793 0.5336 0.037 Uiso calc U P R 0.206(5) A 2
C C2D 0.6931(12) -0.5400(11) 0.4958(5) 0.030(3) Uani d U P D 0.206(5) A 2
H H2D 0.6427 -0.5375 0.4646 0.036 Uiso calc U P R 0.206(5) A 2
C C21D 0.6391(17) -0.6129(16) 0.5300(6) 0.030(5) Uiso d U P D 0.206(5) A 2
C C22D 0.7068(17) -0.6314(19) 0.5743(7) 0.030(4) Uiso d U P D 0.206(5) A 2
H H22D 0.7918 -0.6022 0.5811 0.036 Uiso calc U P R 0.206(5) A 2
C C23D 0.656(2) -0.691(3) 0.6097(10) 0.048(7) Uiso d U P D 0.206(5) A 2
H H23D 0.7028 -0.695 0.6415 0.058 Uiso calc U P R 0.206(5) A 2
C C24D 0.535(4) -0.745(8) 0.598(2) 0.039(9) Uiso d U P D 0.206(5) A 2
C C25D 0.469(2) -0.737(3) 0.5512(10) 0.041(6) Uiso d U P D 0.206(5) A 2
H H25D 0.3903 -0.7826 0.5409 0.049 Uiso calc U P R 0.206(5) A 2
C C26D 0.5167(18) -0.664(2) 0.5197(8) 0.041(6) Uiso d U P D 0.206(5) A 2
H H26D 0.4654 -0.6475 0.4906 0.049 Uiso calc U P R 0.206(5) A 2
O O1D 0.4807(17) -0.819(2) 0.6270(7) 0.051(5) Uani d U P D 0.206(5) A 2
C C31D 0.5549(16) -0.8635(16) 0.6677(6) 0.052(4) Uani d U P D 0.206(5) A 2
H H31X 0.5896 -0.7967 0.6945 0.063 Uiso calc U P R 0.206(5) A 2
H H31Y 0.6233 -0.9024 0.6557 0.063 Uiso calc U P R 0.206(5) A 2
C C32D 0.4694(15) -0.9543(14) 0.6867(6) 0.061(5) Uani d U P D 0.206(5) A 2
H H32X 0.4261 -1.0125 0.658 0.073 Uiso calc U P R 0.206(5) A 2
H H32Y 0.5188 -1.0001 0.7096 0.073 Uiso calc U P R 0.206(5) A 2
C C33D 0.3761(15) -0.8996(17) 0.7135(8) 0.069(5) Uani d U P D 0.206(5) A 2
H H33X 0.3346 -0.845 0.6922 0.082 Uiso calc U P R 0.206(5) A 2
H H33Y 0.4195 -0.8496 0.7446 0.082 Uiso calc U P R 0.206(5) A 2
C C34D 0.2788(16) -0.9894(17) 0.7273(7) 0.060(5) Uani d U P D 0.206(5) A 2
H H34X 0.2113 -0.9452 0.7369 0.072 Uiso calc U P R 0.206(5) A 2
H H34Y 0.2444 -1.0477 0.6973 0.072 Uiso calc U P R 0.206(5) A 2
C C35D 0.3235(17) -1.0592(17) 0.7693(8) 0.051(5) Uani d U P D 0.206(5) A 2
H H35X 0.3899 -1.1049 0.7595 0.061 Uiso calc U P R 0.206(5) A 2
H H35Y 0.3591 -1.0011 0.7993 0.061 Uiso calc U P R 0.206(5) A 2
C C36D 0.226(2) -1.1459(18) 0.7831(8) 0.057(5) Uani d U P D 0.206(5) A 2
H H36X 0.1845 -1.1972 0.7521 0.069 Uiso calc U P R 0.206(5) A 2
H H36Y 0.1638 -1.0982 0.7958 0.069 Uiso calc U P R 0.206(5) A 2
C C37D 0.2646(17) -1.2279(17) 0.8212(7) 0.056(5) Uani d U P D 0.206(5) A 2
H H37X 0.3104 -1.177 0.8516 0.067 Uiso calc U P R 0.206(5) A 2
H H37Y 0.3225 -1.2794 0.8077 0.067 Uiso calc U P R 0.206(5) A 2
C C38D 0.162(2) -1.311(2) 0.8371(9) 0.058(6) Uani d U P D 0.206(5) A 2
H H38X 0.1985 -1.3595 0.8618 0.086 Uiso calc U P R 0.206(5) A 2
H H38Y 0.1053 -1.2614 0.8518 0.086 Uiso calc U P R 0.206(5) A 2
H H38Z 0.1175 -1.3642 0.8077 0.086 Uiso calc U P R 0.206(5) A 2
N N1C 0.7658(2) 0.0280(2) 0.49763(9) 0.0433(6) Uani d . . . 1.0 . .
O O1C 0.3749(2) -0.57124(19) 0.72997(8) 0.0532(6) Uani d . . . 1.0 . .
C C1C 0.6506(3) -0.2123(3) 0.59784(11) 0.0430(7) Uani d . . . 1.0 . .
H H1C 0.7063 -0.2678 0.6074 0.052 Uiso calc U . R 1.0 . .
C C2C 0.5454(3) -0.2212(3) 0.61561(11) 0.0449(7) Uani d . . . 1.0 . .
H H2C 0.4915 -0.1631 0.6073 0.054 Uiso calc U . R 1.0 . .
C C11C 0.6688(3) 0.0448(3) 0.52049(12) 0.0485(8) Uani d . . . 1.0 . .
H H11C 0.6255 0.1116 0.5136 0.058 Uiso calc U . R 1.0 . .
C C12C 0.6280(3) -0.0288(3) 0.55333(11) 0.0480(8) Uani d . . . 1.0 . .
H H12C 0.5576 -0.0128 0.5678 0.058 Uiso calc U . R 1.0 . .
C C13C 0.6897(3) -0.1265(3) 0.56532(10) 0.0398(7) Uani d . . . 1.0 . .
C C14C 0.7927(3) -0.1423(3) 0.54255(11) 0.0412(7) Uani d . . . 1.0 . .
H H14C 0.8397 -0.2064 0.5497 0.049 Uiso calc U . R 1.0 . .
C C15C 0.8261(3) -0.0650(3) 0.50974(11) 0.0442(7) Uani d . . . 1.0 . .
H H15C 0.8964 -0.0786 0.4947 0.053 Uiso calc U . R 1.0 . .
C C21C 0.5030(3) -0.3105(3) 0.64650(11) 0.0412(7) Uani d . . . 1.0 . .
C C22C 0.3948(3) -0.3001(3) 0.66541(11) 0.0461(7) Uani d . . . 1.0 . .
H H22C 0.3502 -0.2344 0.6581 0.055 Uiso calc U . R 1.0 . .
C C23C 0.3490(3) -0.3822(3) 0.69470(11) 0.0466(7) Uani d . . . 1.0 . .
H H23C 0.2749 -0.3722 0.7074 0.056 Uiso calc U . R 1.0 . .
C C24C 0.4131(3) -0.4785(3) 0.70496(11) 0.0433(7) Uani d . . . 1.0 . .
C C25C 0.5230(3) -0.4900(3) 0.68707(11) 0.0455(7) Uani d . . . 1.0 . .
H H25C 0.5679 -0.5552 0.6948 0.055 Uiso calc U . R 1.0 . .
C C26C 0.5673(3) -0.4073(3) 0.65825(11) 0.0461(7) Uani d . . . 1.0 . .
H H26C 0.6424 -0.4164 0.6462 0.055 Uiso calc U . R 1.0 . .
C C31C 0.2725(3) -0.5597(3) 0.75645(12) 0.0530(8) Uani d . . . 1.0 . .
H H31G 0.2034 -0.5321 0.7349 0.064 Uiso calc U . R 1.0 . .
H H31H 0.2968 -0.5004 0.787 0.064 Uiso calc U . R 1.0 . .
C C32C 0.2354(3) -0.6834(3) 0.77009(12) 0.0530(8) Uani d . . . 1.0 . .
H H32G 0.3105 -0.7216 0.7801 0.064 Uiso calc U . R 1.0 . .
H H32H 0.1876 -0.734 0.74 0.064 Uiso calc U . R 1.0 . .
C C33C 0.1597(3) -0.6824(3) 0.81208(12) 0.0522(8) Uani d . . . 1.0 . .
H H33G 0.2075 -0.6338 0.8426 0.063 Uiso calc U . R 1.0 . .
H H33H 0.0844 -0.6442 0.8025 0.063 Uiso calc U . R 1.0 . .
C C34C 0.1245(3) -0.8097(3) 0.82307(12) 0.0552(8) Uani d . . . 1.0 . .
H H34G 0.0741 -0.8559 0.7925 0.066 Uiso calc U . R 1.0 . .
H H34H 0.2005 -0.8486 0.83 0.066 Uiso calc U . R 1.0 . .
C C35C 0.0545(3) -0.8207(3) 0.86630(12) 0.0539(8) Uani d . . . 1.0 . .
H H35G -0.0234 -0.785 0.8594 0.065 Uiso calc U . R 1.0 . .
H H35H 0.1036 -0.7747 0.8972 0.065 Uiso calc U . R 1.0 . .
C C36C 0.0265(3) -0.9525(3) 0.87461(13) 0.0556(8) Uani d . . . 1.0 . .
H H36G -0.0258 -0.9968 0.8441 0.067 Uiso calc U . R 1.0 . .
H H36H 0.1045 -0.9889 0.8792 0.067 Uiso calc U . R 1.0 . .
C C37C -0.0369(3) -0.9700(3) 0.91886(14) 0.0604(9) Uani d . . . 1.0 . .
H H37G -0.1149 -0.9336 0.9146 0.073 Uiso calc U . R 1.0 . .
H H37H 0.0156 -0.9273 0.9496 0.073 Uiso calc U . R 1.0 . .
C C38C -0.0638(4) -1.1029(3) 0.92504(15) 0.0694(10) Uani d . . . 1.0 . .
H H38G -0.1172 -1.1453 0.895 0.104 Uiso calc U . R 1.0 . .
H H38H -0.105 -1.1099 0.9542 0.104 Uiso calc U . R 1.0 . .
H H38I 0.0133 -1.139 0.9299 0.104 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C13 . 1.371(3) ?
O1 H01 . 0.85(4) ?
O2 C14 . 1.350(3) ?
O2 H02 . 0.94(4) ?
O3 C23 . 1.368(3) ?
O3 H03 . 0.93(5) ?
O4 C25 . 1.362(3) ?
O4 H04 . 0.954(18) ?
C1 C2 . 1.333(4) ?
C1 C11 . 1.467(4) ?
C1 H1 . 0.95 ?
C2 C21 . 1.462(4) ?
C2 H2 . 0.95 ?
C11 C12 . 1.392(4) ?
C11 C16 . 1.401(4) ?
C12 C13 . 1.377(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.411(4) ?
C14 C15 . 1.383(4) ?
C15 C16 . 1.374(4) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C21 C26 . 1.399(4) ?
C21 C22 . 1.400(4) ?
C22 C23 . 1.384(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.387(4) ?
C24 C25 . 1.390(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.390(4) ?
C26 H26 . 0.95 ?
O1A C24A . 1.369(3) ?
O1A C31A . 1.425(4) ?
N1A C15A . 1.335(4) ?
N1A C11A . 1.335(4) ?
C1A C2A . 1.333(4) ?
C1A C13A . 1.463(4) ?
C1A H1A . 0.95 ?
C2A C21A . 1.457(4) ?
C2A H2A . 0.95 ?
C11A C12A . 1.372(4) ?
C11A H11A . 0.95 ?
C12A C13A . 1.394(4) ?
C12A H12A . 0.95 ?
C13A C14A . 1.390(4) ?
C14A C15A . 1.378(4) ?
C14A H14A . 0.95 ?
C15A H15A . 0.95 ?
C21A C22A . 1.395(4) ?
C21A C26A . 1.402(4) ?
C22A C23A . 1.379(4) ?
C22A H22A . 0.95 ?
C23A C24A . 1.383(4) ?
C23A H23A . 0.95 ?
C24A C25A . 1.388(4) ?
C25A C26A . 1.365(4) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C31A C32A . 1.512(4) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.507(4) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A C34A . 1.524(4) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A C35A . 1.509(4) ?
C34A H34A . 0.99 ?
C34A H34B . 0.99 ?
C35A C36A . 1.515(4) ?
C35A H35A . 0.99 ?
C35A H35B . 0.99 ?
C36A C37A . 1.503(5) ?
C36A H36A . 0.99 ?
C36A H36B . 0.99 ?
C37A C38A . 1.516(5) ?
C37A H37A . 0.99 ?
C37A H37B . 0.99 ?
C38A H38A . 0.98 ?
C38A H38B . 0.98 ?
C38A H38C . 0.98 ?
N1B C11B . 1.340(6) ?
N1B C15B . 1.354(7) ?
C11B C12B . 1.385(6) ?
C11B H11B . 0.95 ?
C12B C13B . 1.391(6) ?
C12B H12B . 0.95 ?
C13B C14B . 1.384(7) ?
C13B C1B . 1.474(5) ?
C14B C15B . 1.390(7) ?
C14B H14B . 0.95 ?
C15B H15B . 0.95 ?
C1B C2B . 1.309(6) ?
C1B H1B . 0.95 ?
C2B C21B . 1.468(5) ?
C2B H2B . 0.95 ?
C21B C22B . 1.386(6) ?
C21B C26B . 1.406(7) ?
C22B C23B . 1.387(6) ?
C22B H22B . 0.95 ?
C23B C24B . 1.398(6) ?
C23B H23B . 0.95 ?
C24B O1B . 1.366(5) ?
C24B C25B . 1.380(6) ?
C25B C26B . 1.377(7) ?
C25B H25B . 0.95 ?
C26B H26B . 0.95 ?
O1B C31B . 1.442(5) ?
C31B C32B . 1.507(5) ?
C31B H31E . 0.99 ?
C31B H31F . 0.99 ?
C32B C33B . 1.510(5) ?
C32B H32E . 0.99 ?
C32B H32F . 0.99 ?
C33B C34B . 1.526(5) ?
C33B H33E . 0.99 ?
C33B H33F . 0.99 ?
C34B C35B . 1.514(6) ?
C34B H34E . 0.99 ?
C34B H34F . 0.99 ?
C35B C36B . 1.524(6) ?
C35B H35E . 0.99 ?
C35B H35F . 0.99 ?
C36B C37B . 1.517(6) ?
C36B H36E . 0.99 ?
C36B H36F . 0.99 ?
C37B C38B . 1.519(7) ?
C37B H37E . 0.99 ?
C37B H37F . 0.99 ?
C38B H38D . 0.98 ?
C38B H38E . 0.98 ?
C38B H38F . 0.98 ?
N1D C15D . 1.344(15) ?
N1D C11D . 1.350(15) ?
C11D C12D . 1.385(14) ?
C11D H11D . 0.95 ?
C12D C13D . 1.379(13) ?
C12D H12D . 0.95 ?
C13D C14D . 1.382(13) ?
C13D C1D . 1.465(14) ?
C14D C15D . 1.390(14) ?
C14D H14D . 0.95 ?
C15D H15D . 0.95 ?
C1D C2D . 1.334(14) ?
C1D H1D . 0.95 ?
C2D C21D . 1.460(14) ?
C2D H2D . 0.95 ?
C21D C22D . 1.372(13) ?
C21D C26D . 1.395(15) ?
C22D C23D . 1.388(14) ?
C22D H22D . 0.95 ?
C23D C24D . 1.389(13) ?
C23D H23D . 0.95 ?
C24D O1D . 1.369(15) ?
C24D C25D . 1.386(14) ?
C25D C26D . 1.380(14) ?
C25D H25D . 0.95 ?
C26D H26D . 0.95 ?
O1D C31D . 1.444(16) ?
C31D C32D . 1.510(13) ?
C31D H31X . 0.99 ?
C31D H31Y . 0.99 ?
C32D C33D . 1.494(13) ?
C32D H32X . 0.99 ?
C32D H32Y . 0.99 ?
C33D C34D . 1.521(13) ?
C33D H33X . 0.99 ?
C33D H33Y . 0.99 ?
C34D C35D . 1.507(13) ?
C34D H34X . 0.99 ?
C34D H34Y . 0.99 ?
C35D C36D . 1.501(13) ?
C35D H35X . 0.99 ?
C35D H35Y . 0.99 ?
C36D C37D . 1.505(14) ?
C36D H36X . 0.99 ?
C36D H36Y . 0.99 ?
C37D C38D . 1.539(17) ?
C37D H37X . 0.99 ?
C37D H37Y . 0.99 ?
C38D H38X . 0.98 ?
C38D H38Y . 0.98 ?
C38D H38Z . 0.98 ?
N1C C15C . 1.339(4) ?
N1C C11C . 1.341(4) ?
O1C C24C . 1.372(3) ?
O1C C31C . 1.442(4) ?
C1C C2C . 1.328(4) ?
C1C C13C . 1.456(4) ?
C1C H1C . 0.95 ?
C2C C21C . 1.464(4) ?
C2C H2C . 0.95 ?
C11C C12C . 1.377(4) ?
C11C H11C . 0.95 ?
C12C C13C . 1.392(4) ?
C12C H12C . 0.95 ?
C13C C14C . 1.396(4) ?
C14C C15C . 1.376(4) ?
C14C H14C . 0.95 ?
C15C H15C . 0.95 ?
C21C C22C . 1.386(4) ?
C21C C26C . 1.397(4) ?
C22C C23C . 1.391(4) ?
C22C H22C . 0.95 ?
C23C C24C . 1.382(4) ?
C23C H23C . 0.95 ?
C24C C25C . 1.391(4) ?
C25C C26C . 1.380(4) ?
C25C H25C . 0.95 ?
C26C H26C . 0.95 ?
C31C C32C . 1.510(4) ?
C31C H31G . 0.99 ?
C31C H31H . 0.99 ?
C32C C33C . 1.517(4) ?
C32C H32G . 0.99 ?
C32C H32H . 0.99 ?
C33C C34C . 1.517(4) ?
C33C H33G . 0.99 ?
C33C H33H . 0.99 ?
C34C C35C . 1.514(4) ?
C34C H34G . 0.99 ?
C34C H34H . 0.99 ?
C35C C36C . 1.528(4) ?
C35C H35G . 0.99 ?
C35C H35H . 0.99 ?
C36C C37C . 1.505(4) ?
C36C H36G . 0.99 ?
C36C H36H . 0.99 ?
C37C C38C . 1.523(5) ?
C37C H37G . 0.99 ?
C37C H37H . 0.99 ?
C38C H38G . 0.98 ?
C38C H38H . 0.98 ?
C38C H38I . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 O1 H01 . . 107.(3) ?
C14 O2 H02 . . 115.(2) ?
C23 O3 H03 . . 117.(3) ?
C25 O4 H04 . . 109.(2) ?
C2 C1 C11 . . 125.2(3) ?
C2 C1 H1 . . 117.4 ?
C11 C1 H1 . . 117.4 ?
C1 C2 C21 . . 129.8(3) ?
C1 C2 H2 . . 115.1 ?
C21 C2 H2 . . 115.1 ?
C12 C11 C16 . . 117.0(3) ?
C12 C11 C1 . . 120.8(2) ?
C16 C11 C1 . . 122.2(2) ?
C13 C12 C11 . . 122.4(3) ?
C13 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
O1 C13 C12 . . 124.5(2) ?
O1 C13 C14 . . 115.8(2) ?
C12 C13 C14 . . 119.8(2) ?
O2 C14 C15 . . 118.7(2) ?
O2 C14 C13 . . 123.3(2) ?
C15 C14 C13 . . 118.0(2) ?
C16 C15 C14 . . 121.6(3) ?
C16 C15 H15 . . 119.2 ?
C14 C15 H15 . . 119.2 ?
C15 C16 C11 . . 121.2(3) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C26 C21 C22 . . 118.6(2) ?
C26 C21 C2 . . 123.8(2) ?
C22 C21 C2 . . 117.6(2) ?
C23 C22 C21 . . 120.9(3) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
O3 C23 C22 . . 117.5(2) ?
O3 C23 C24 . . 122.0(3) ?
C22 C23 C24 . . 120.5(3) ?
C23 C24 C25 . . 118.9(3) ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
O4 C25 C26 . . 117.8(2) ?
O4 C25 C24 . . 121.0(2) ?
C26 C25 C24 . . 121.1(2) ?
C25 C26 C21 . . 120.0(2) ?
C25 C26 H26 . . 120.0 ?
C21 C26 H26 . . 120.0 ?
C24A O1A C31A . . 119.9(2) ?
C15A N1A C11A . . 116.0(3) ?
C2A C1A C13A . . 126.9(3) ?
C2A C1A H1A . . 116.6 ?
C13A C1A H1A . . 116.6 ?
C1A C2A C21A . . 126.4(3) ?
C1A C2A H2A . . 116.8 ?
C21A C2A H2A . . 116.8 ?
N1A C11A C12A . . 124.3(3) ?
N1A C11A H11A . . 117.8 ?
C12A C11A H11A . . 117.8 ?
C11A C12A C13A . . 119.8(3) ?
C11A C12A H12A . . 120.1 ?
C13A C12A H12A . . 120.1 ?
C14A C13A C12A . . 115.8(3) ?
C14A C13A C1A . . 119.9(3) ?
C12A C13A C1A . . 124.3(3) ?
C15A C14A C13A . . 120.4(3) ?
C15A C14A H14A . . 119.8 ?
C13A C14A H14A . . 119.8 ?
N1A C15A C14A . . 123.6(3) ?
N1A C15A H15A . . 118.2 ?
C14A C15A H15A . . 118.2 ?
C22A C21A C26A . . 116.8(3) ?
C22A C21A C2A . . 120.9(3) ?
C26A C21A C2A . . 122.3(3) ?
C23A C22A C21A . . 122.5(3) ?
C23A C22A H22A . . 118.8 ?
C21A C22A H22A . . 118.8 ?
C22A C23A C24A . . 119.1(3) ?
C22A C23A H23A . . 120.4 ?
C24A C23A H23A . . 120.4 ?
O1A C24A C23A . . 125.8(3) ?
O1A C24A C25A . . 114.6(3) ?
C23A C24A C25A . . 119.6(3) ?
C26A C25A C24A . . 120.7(3) ?
C26A C25A H25A . . 119.7 ?
C24A C25A H25A . . 119.7 ?
C25A C26A C21A . . 121.3(3) ?
C25A C26A H26A . . 119.3 ?
C21A C26A H26A . . 119.3 ?
O1A C31A C32A . . 105.2(3) ?
O1A C31A H31A . . 110.7 ?
C32A C31A H31A . . 110.7 ?
O1A C31A H31B . . 110.7 ?
C32A C31A H31B . . 110.7 ?
H31A C31A H31B . . 108.8 ?
C33A C32A C31A . . 115.4(3) ?
C33A C32A H32A . . 108.4 ?
C31A C32A H32A . . 108.4 ?
C33A C32A H32B . . 108.4 ?
C31A C32A H32B . . 108.4 ?
H32A C32A H32B . . 107.5 ?
C32A C33A C34A . . 112.1(3) ?
C32A C33A H33A . . 109.2 ?
C34A C33A H33A . . 109.2 ?
C32A C33A H33B . . 109.2 ?
C34A C33A H33B . . 109.2 ?
H33A C33A H33B . . 107.9 ?
C35A C34A C33A . . 114.5(3) ?
C35A C34A H34A . . 108.6 ?
C33A C34A H34A . . 108.6 ?
C35A C34A H34B . . 108.6 ?
C33A C34A H34B . . 108.6 ?
H34A C34A H34B . . 107.6 ?
C34A C35A C36A . . 114.4(3) ?
C34A C35A H35A . . 108.7 ?
C36A C35A H35A . . 108.7 ?
C34A C35A H35B . . 108.7 ?
C36A C35A H35B . . 108.7 ?
H35A C35A H35B . . 107.6 ?
C37A C36A C35A . . 113.1(3) ?
C37A C36A H36A . . 109.0 ?
C35A C36A H36A . . 109.0 ?
C37A C36A H36B . . 109.0 ?
C35A C36A H36B . . 109.0 ?
H36A C36A H36B . . 107.8 ?
C36A C37A C38A . . 113.7(4) ?
C36A C37A H37A . . 108.8 ?
C38A C37A H37A . . 108.8 ?
C36A C37A H37B . . 108.8 ?
C38A C37A H37B . . 108.8 ?
H37A C37A H37B . . 107.7 ?
C37A C38A H38A . . 109.5 ?
C37A C38A H38B . . 109.5 ?
H38A C38A H38B . . 109.5 ?
C37A C38A H38C . . 109.5 ?
H38A C38A H38C . . 109.5 ?
H38B C38A H38C . . 109.5 ?
C11B N1B C15B . . 117.2(4) ?
N1B C11B C12B . . 122.5(5) ?
N1B C11B H11B . . 118.7 ?
C12B C11B H11B . . 118.7 ?
C11B C12B C13B . . 120.4(5) ?
C11B C12B H12B . . 119.8 ?
C13B C12B H12B . . 119.8 ?
C14B C13B C12B . . 117.3(4) ?
C14B C13B C1B . . 117.6(5) ?
C12B C13B C1B . . 125.1(5) ?
C13B C14B C15B . . 119.4(4) ?
C13B C14B H14B . . 120.3 ?
C15B C14B H14B . . 120.3 ?
N1B C15B C14B . . 123.1(5) ?
N1B C15B H15B . . 118.4 ?
C14B C15B H15B . . 118.4 ?
C2B C1B C13B . . 127.2(5) ?
C2B C1B H1B . . 116.4 ?
C13B C1B H1B . . 116.4 ?
C1B C2B C21B . . 126.1(5) ?
C1B C2B H2B . . 117.0 ?
C21B C2B H2B . . 117.0 ?
C22B C21B C26B . . 117.3(4) ?
C22B C21B C2B . . 119.4(5) ?
C26B C21B C2B . . 123.3(5) ?
C21B C22B C23B . . 122.4(4) ?
C21B C22B H22B . . 118.8 ?
C23B C22B H22B . . 118.8 ?
C22B C23B C24B . . 118.9(5) ?
C22B C23B H23B . . 120.6 ?
C24B C23B H23B . . 120.6 ?
O1B C24B C25B . . 115.8(6) ?
O1B C24B C23B . . 124.6(6) ?
C25B C24B C23B . . 119.6(5) ?
C26B C25B C24B . . 120.8(5) ?
C26B C25B H25B . . 119.6 ?
C24B C25B H25B . . 119.6 ?
C25B C26B C21B . . 120.9(4) ?
C25B C26B H26B . . 119.5 ?
C21B C26B H26B . . 119.5 ?
C24B O1B C31B . . 119.1(5) ?
O1B C31B C32B . . 106.1(4) ?
O1B C31B H31E . . 110.5 ?
C32B C31B H31E . . 110.5 ?
O1B C31B H31F . . 110.5 ?
C32B C31B H31F . . 110.5 ?
H31E C31B H31F . . 108.7 ?
C31B C32B C33B . . 113.6(3) ?
C31B C32B H32E . . 108.8 ?
C33B C32B H32E . . 108.8 ?
C31B C32B H32F . . 108.8 ?
C33B C32B H32F . . 108.8 ?
H32E C32B H32F . . 107.7 ?
C32B C33B C34B . . 112.3(3) ?
C32B C33B H33E . . 109.1 ?
C34B C33B H33E . . 109.1 ?
C32B C33B H33F . . 109.1 ?
C34B C33B H33F . . 109.1 ?
H33E C33B H33F . . 107.9 ?
C35B C34B C33B . . 114.2(4) ?
C35B C34B H34E . . 108.7 ?
C33B C34B H34E . . 108.7 ?
C35B C34B H34F . . 108.7 ?
C33B C34B H34F . . 108.7 ?
H34E C34B H34F . . 107.6 ?
C34B C35B C36B . . 114.0(4) ?
C34B C35B H35E . . 108.7 ?
C36B C35B H35E . . 108.7 ?
C34B C35B H35F . . 108.7 ?
C36B C35B H35F . . 108.7 ?
H35E C35B H35F . . 107.6 ?
C37B C36B C35B . . 113.2(4) ?
C37B C36B H36E . . 108.9 ?
C35B C36B H36E . . 108.9 ?
C37B C36B H36F . . 108.9 ?
C35B C36B H36F . . 108.9 ?
H36E C36B H36F . . 107.7 ?
C36B C37B C38B . . 115.0(5) ?
C36B C37B H37E . . 108.5 ?
C38B C37B H37E . . 108.5 ?
C36B C37B H37F . . 108.5 ?
C38B C37B H37F . . 108.5 ?
H37E C37B H37F . . 107.5 ?
C37B C38B H38D . . 109.5 ?
C37B C38B H38E . . 109.5 ?
H38D C38B H38E . . 109.5 ?
C37B C38B H38F . . 109.5 ?
H38D C38B H38F . . 109.5 ?
H38E C38B H38F . . 109.5 ?
C15D N1D C11D . . 113.7(18) ?
N1D C11D C12D . . 125.9(19) ?
N1D C11D H11D . . 117.1 ?
C12D C11D H11D . . 117.1 ?
C13D C12D C11D . . 119.4(18) ?
C13D C12D H12D . . 120.3 ?
C11D C12D H12D . . 120.3 ?
C12D C13D C14D . . 115.5(15) ?
C12D C13D C1D . . 128.3(18) ?
C14D C13D C1D . . 116.2(17) ?
C13D C14D C15D . . 121.6(17) ?
C13D C14D H14D . . 119.2 ?
C15D C14D H14D . . 119.2 ?
N1D C15D C14D . . 123.4(18) ?
N1D C15D H15D . . 118.3 ?
C14D C15D H15D . . 118.3 ?
C2D C1D C13D . . 127.7(15) ?
C2D C1D H1D . . 116.1 ?
C13D C1D H1D . . 116.1 ?
C1D C2D C21D . . 128.6(15) ?
C1D C2D H2D . . 115.7 ?
C21D C2D H2D . . 115.7 ?
C22D C21D C26D . . 117.4(13) ?
C22D C21D C2D . . 120.9(15) ?
C26D C21D C2D . . 121.7(15) ?
C21D C22D C23D . . 122.5(15) ?
C21D C22D H22D . . 118.8 ?
C23D C22D H22D . . 118.8 ?
C22D C23D C24D . . 119.0(17) ?
C22D C23D H23D . . 120.5 ?
C24D C23D H23D . . 120.5 ?
O1D C24D C25D . . 116.5(19) ?
O1D C24D C23D . . 123.9(17) ?
C25D C24D C23D . . 119.2(17) ?
C26D C25D C24D . . 120.1(17) ?
C26D C25D H25D . . 119.9 ?
C24D C25D H25D . . 119.9 ?
C25D C26D C21D . . 120.9(17) ?
C25D C26D H26D . . 119.5 ?
C21D C26D H26D . . 119.5 ?
C24D O1D C31D . . 119.8(19) ?
O1D C31D C32D . . 105.6(14) ?
O1D C31D H31X . . 110.6 ?
C32D C31D H31X . . 110.6 ?
O1D C31D H31Y . . 110.6 ?
C32D C31D H31Y . . 110.6 ?
H31X C31D H31Y . . 108.8 ?
C33D C32D C31D . . 114.1(13) ?
C33D C32D H32X . . 108.7 ?
C31D C32D H32X . . 108.7 ?
C33D C32D H32Y . . 108.7 ?
C31D C32D H32Y . . 108.7 ?
H32X C32D H32Y . . 107.6 ?
C32D C33D C34D . . 115.2(14) ?
C32D C33D H33X . . 108.5 ?
C34D C33D H33X . . 108.5 ?
C32D C33D H33Y . . 108.5 ?
C34D C33D H33Y . . 108.5 ?
H33X C33D H33Y . . 107.5 ?
C35D C34D C33D . . 115.0(15) ?
C35D C34D H34X . . 108.5 ?
C33D C34D H34X . . 108.5 ?
C35D C34D H34Y . . 108.5 ?
C33D C34D H34Y . . 108.5 ?
H34X C34D H34Y . . 107.5 ?
C36D C35D C34D . . 114.3(14) ?
C36D C35D H35X . . 108.7 ?
C34D C35D H35X . . 108.7 ?
C36D C35D H35Y . . 108.7 ?
C34D C35D H35Y . . 108.7 ?
H35X C35D H35Y . . 107.6 ?
C35D C36D C37D . . 117.9(16) ?
C35D C36D H36X . . 107.8 ?
C37D C36D H36X . . 107.8 ?
C35D C36D H36Y . . 107.8 ?
C37D C36D H36Y . . 107.8 ?
H36X C36D H36Y . . 107.2 ?
C36D C37D C38D . . 117.0(16) ?
C36D C37D H37X . . 108.0 ?
C38D C37D H37X . . 108.0 ?
C36D C37D H37Y . . 108.0 ?
C38D C37D H37Y . . 108.0 ?
H37X C37D H37Y . . 107.3 ?
C37D C38D H38X . . 109.5 ?
C37D C38D H38Y . . 109.5 ?
H38X C38D H38Y . . 109.5 ?
C37D C38D H38Z . . 109.5 ?
H38X C38D H38Z . . 109.5 ?
H38Y C38D H38Z . . 109.5 ?
C15C N1C C11C . . 115.7(2) ?
C24C O1C C31C . . 119.1(2) ?
C2C C1C C13C . . 127.0(3) ?
C2C C1C H1C . . 116.5 ?
C13C C1C H1C . . 116.5 ?
C1C C2C C21C . . 127.3(3) ?
C1C C2C H2C . . 116.3 ?
C21C C2C H2C . . 116.3 ?
N1C C11C C12C . . 124.0(3) ?
N1C C11C H11C . . 118.0 ?
C12C C11C H11C . . 118.0 ?
C11C C12C C13C . . 120.2(3) ?
C11C C12C H12C . . 119.9 ?
C13C C12C H12C . . 119.9 ?
C12C C13C C14C . . 115.9(3) ?
C12C C13C C1C . . 124.2(3) ?
C14C C13C C1C . . 119.9(3) ?
C15C C14C C13C . . 120.1(3) ?
C15C C14C H14C . . 120.0 ?
C13C C14C H14C . . 120.0 ?
N1C C15C C14C . . 124.1(3) ?
N1C C15C H15C . . 117.9 ?
C14C C15C H15C . . 117.9 ?
C22C C21C C26C . . 117.5(3) ?
C22C C21C C2C . . 119.5(3) ?
C26C C21C C2C . . 122.9(3) ?
C21C C22C C23C . . 122.5(3) ?
C21C C22C H22C . . 118.7 ?
C23C C22C H22C . . 118.7 ?
C24C C23C C22C . . 118.8(3) ?
C24C C23C H23C . . 120.6 ?
C22C C23C H23C . . 120.6 ?
O1C C24C C23C . . 125.4(3) ?
O1C C24C C25C . . 114.7(3) ?
C23C C24C C25C . . 119.8(3) ?
C26C C25C C24C . . 120.5(3) ?
C26C C25C H25C . . 119.7 ?
C24C C25C H25C . . 119.7 ?
C25C C26C C21C . . 120.8(3) ?
C25C C26C H26C . . 119.6 ?
C21C C26C H26C . . 119.6 ?
O1C C31C C32C . . 106.5(3) ?
O1C C31C H31G . . 110.4 ?
C32C C31C H31G . . 110.4 ?
O1C C31C H31H . . 110.4 ?
C32C C31C H31H . . 110.4 ?
H31G C31C H31H . . 108.6 ?
C31C C32C C33C . . 114.0(3) ?
C31C C32C H32G . . 108.7 ?
C33C C32C H32G . . 108.7 ?
C31C C32C H32H . . 108.7 ?
C33C C32C H32H . . 108.7 ?
H32G C32C H32H . . 107.6 ?
C34C C33C C32C . . 110.9(3) ?
C34C C33C H33G . . 109.5 ?
C32C C33C H33G . . 109.5 ?
C34C C33C H33H . . 109.5 ?
C32C C33C H33H . . 109.5 ?
H33G C33C H33H . . 108.0 ?
C35C C34C C33C . . 116.1(3) ?
C35C C34C H34G . . 108.3 ?
C33C C34C H34G . . 108.3 ?
C35C C34C H34H . . 108.3 ?
C33C C34C H34H . . 108.3 ?
H34G C34C H34H . . 107.4 ?
C34C C35C C36C . . 111.6(3) ?
C34C C35C H35G . . 109.3 ?
C36C C35C H35G . . 109.3 ?
C34C C35C H35H . . 109.3 ?
C36C C35C H35H . . 109.3 ?
H35G C35C H35H . . 108.0 ?
C37C C36C C35C . . 114.6(3) ?
C37C C36C H36G . . 108.6 ?
C35C C36C H36G . . 108.6 ?
C37C C36C H36H . . 108.6 ?
C35C C36C H36H . . 108.6 ?
H36G C36C H36H . . 107.6 ?
C36C C37C C38C . . 112.4(3) ?
C36C C37C H37G . . 109.1 ?
C38C C37C H37G . . 109.1 ?
C36C C37C H37H . . 109.1 ?
C38C C37C H37H . . 109.1 ?
H37G C37C H37H . . 107.9 ?
C37C C38C H38G . . 109.5 ?
C37C C38C H38H . . 109.5 ?
H38G C38C H38H . . 109.5 ?
C37C C38C H38I . . 109.5 ?
H38G C38C H38I . . 109.5 ?
H38H C38C H38I . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 C1 C2 C21 . . . . -178.7(3) ?
C2 C1 C11 C12 . . . . -163.9(3) ?
C2 C1 C11 C16 . . . . 14.9(5) ?
C16 C11 C12 C13 . . . . -2.6(4) ?
C1 C11 C12 C13 . . . . 176.3(3) ?
C11 C12 C13 O1 . . . . -177.8(3) ?
C11 C12 C13 C14 . . . . 1.3(5) ?
O1 C13 C14 O2 . . . . -0.1(4) ?
C12 C13 C14 O2 . . . . -179.3(3) ?
O1 C13 C14 C15 . . . . -179.6(3) ?
C12 C13 C14 C15 . . . . 1.3(4) ?
O2 C14 C15 C16 . . . . 178.0(3) ?
C13 C14 C15 C16 . . . . -2.5(5) ?
C14 C15 C16 C11 . . . . 1.2(5) ?
C12 C11 C16 C15 . . . . 1.3(4) ?
C1 C11 C16 C15 . . . . -177.6(3) ?
C1 C2 C21 C26 . . . . -1.2(5) ?
C1 C2 C21 C22 . . . . 178.5(3) ?
C26 C21 C22 C23 . . . . 0.9(4) ?
C2 C21 C22 C23 . . . . -178.9(3) ?
C21 C22 C23 O3 . . . . -179.6(3) ?
C21 C22 C23 C24 . . . . -0.1(5) ?
O3 C23 C24 C25 . . . . 178.9(3) ?
C22 C23 C24 C25 . . . . -0.6(4) ?
C23 C24 C25 O4 . . . . 179.8(3) ?
C23 C24 C25 C26 . . . . 0.4(4) ?
O4 C25 C26 C21 . . . . -178.9(3) ?
C24 C25 C26 C21 . . . . 0.5(4) ?
C22 C21 C26 C25 . . . . -1.1(4) ?
C2 C21 C26 C25 . . . . 178.6(3) ?
C13A C1A C2A C21A . . . . 176.0(3) ?
C15A N1A C11A C12A . . . . -0.9(5) ?
N1A C11A C12A C13A . . . . 0.1(5) ?
C11A C12A C13A C14A . . . . 0.7(5) ?
C11A C12A C13A C1A . . . . -179.4(3) ?
C2A C1A C13A C14A . . . . 179.0(3) ?
C2A C1A C13A C12A . . . . -0.9(5) ?
C12A C13A C14A C15A . . . . -0.7(5) ?
C1A C13A C14A C15A . . . . 179.4(3) ?
C11A N1A C15A C14A . . . . 1.0(5) ?
C13A C14A C15A N1A . . . . -0.2(5) ?
C1A C2A C21A C22A . . . . 174.6(3) ?
C1A C2A C21A C26A . . . . -7.6(5) ?
C26A C21A C22A C23A . . . . 0.4(5) ?
C2A C21A C22A C23A . . . . 178.3(3) ?
C21A C22A C23A C24A . . . . -1.1(5) ?
C31A O1A C24A C23A . . . . -2.1(5) ?
C31A O1A C24A C25A . . . . 178.9(3) ?
C22A C23A C24A O1A . . . . -177.9(3) ?
C22A C23A C24A C25A . . . . 1.0(5) ?
O1A C24A C25A C26A . . . . 178.8(3) ?
C23A C24A C25A C26A . . . . -0.2(5) ?
C24A C25A C26A C21A . . . . -0.4(5) ?
C22A C21A C26A C25A . . . . 0.4(5) ?
C2A C21A C26A C25A . . . . -177.5(3) ?
C24A O1A C31A C32A . . . . 179.9(3) ?
O1A C31A C32A C33A . . . . 179.6(3) ?
C31A C32A C33A C34A . . . . -179.9(3) ?
C32A C33A C34A C35A . . . . 175.8(3) ?
C33A C34A C35A C36A . . . . 179.4(3) ?
C34A C35A C36A C37A . . . . 178.0(3) ?
C35A C36A C37A C38A . . . . 178.8(3) ?
C15B N1B C11B C12B . . . . -0.1(11) ?
N1B C11B C12B C13B . . . . -0.7(11) ?
C11B C12B C13B C14B . . . . 1.6(8) ?
C11B C12B C13B C1B . . . . -176.8(5) ?
C12B C13B C14B C15B . . . . -1.8(8) ?
C1B C13B C14B C15B . . . . 176.8(5) ?
C11B N1B C15B C14B . . . . 0.0(11) ?
C13B C14B C15B N1B . . . . 1.0(10) ?
C14B C13B C1B C2B . . . . -168.0(4) ?
C12B C13B C1B C2B . . . . 10.4(7) ?
C13B C1B C2B C21B . . . . 177.1(4) ?
C1B C2B C21B C22B . . . . 166.7(4) ?
C1B C2B C21B C26B . . . . -14.2(6) ?
C26B C21B C22B C23B . . . . 2.3(8) ?
C2B C21B C22B C23B . . . . -178.5(6) ?
C21B C22B C23B C24B . . . . -3.1(16) ?
C22B C23B C24B O1B . . . . -177.8(16) ?
C22B C23B C24B C25B . . . . 1.(3) ?
O1B C24B C25B C26B . . . . -179.5(13) ?
C23B C24B C25B C26B . . . . 2.(3) ?
C24B C25B C26B C21B . . . . -2.3(16) ?
C22B C21B C26B C25B . . . . 0.4(7) ?
C2B C21B C26B C25B . . . . -178.8(5) ?
C25B C24B O1B C31B . . . . -174.9(13) ?
C23B C24B O1B C31B . . . . 4.(3) ?
C24B O1B C31B C32B . . . . 176.7(13) ?
O1B C31B C32B C33B . . . . 176.3(4) ?
C31B C32B C33B C34B . . . . 177.4(3) ?
C32B C33B C34B C35B . . . . 174.2(4) ?
C33B C34B C35B C36B . . . . -173.0(4) ?
C34B C35B C36B C37B . . . . 175.4(4) ?
C35B C36B C37B C38B . . . . -177.4(5) ?
C15D N1D C11D C12D . . . . -7.(6) ?
N1D C11D C12D C13D . . . . 2.(6) ?
C11D C12D C13D C14D . . . . 4.(5) ?
C11D C12D C13D C1D . . . . -175.(3) ?
C12D C13D C14D C15D . . . . -5.(5) ?
C1D C13D C14D C15D . . . . 174.(3) ?
C11D N1D C15D C14D . . . . 6.(6) ?
C13D C14D C15D N1D . . . . 0.(6) ?
C12D C13D C1D C2D . . . . 178.(2) ?
C14D C13D C1D C2D . . . . -1.(3) ?
C13D C1D C2D C21D . . . . -179.5(18) ?
C1D C2D C21D C22D . . . . -5.(3) ?
C1D C2D C21D C26D . . . . 173.0(19) ?
C26D C21D C22D C23D . . . . -4.(4) ?
C2D C21D C22D C23D . . . . 174.(3) ?
C21D C22D C23D C24D . . . . 7.(7) ?
C22D C23D C24D O1D . . . . 172.(7) ?
C22D C23D C24D C25D . . . . -1.(11) ?
O1D C24D C25D C26D . . . . 179.(5) ?
C23D C24D C25D C26D . . . . -8.(11) ?
C24D C25D C26D C21D . . . . 11.(7) ?
C22D C21D C26D C25D . . . . -5.(4) ?
C2D C21D C26D C25D . . . . 177.(2) ?
C25D C24D O1D C31D . . . . 160.(5) ?
C23D C24D O1D C31D . . . . -12.(12) ?
C24D O1D C31D C32D . . . . -172.(5) ?
O1D C31D C32D C33D . . . . -70.(2) ?
C31D C32D C33D C34D . . . . 172.6(15) ?
C32D C33D C34D C35D . . . . 72.(2) ?
C33D C34D C35D C36D . . . . 179.0(17) ?
C34D C35D C36D C37D . . . . 174.2(17) ?
C35D C36D C37D C38D . . . . 176.5(18) ?
C13C C1C C2C C21C . . . . 177.1(3) ?
C15C N1C C11C C12C . . . . -2.0(5) ?
N1C C11C C12C C13C . . . . 1.2(5) ?
C11C C12C C13C C14C . . . . 0.5(4) ?
C11C C12C C13C C1C . . . . -177.2(3) ?
C2C C1C C13C C12C . . . . 9.2(5) ?
C2C C1C C13C C14C . . . . -168.4(3) ?
C12C C13C C14C C15C . . . . -1.2(4) ?
C1C C13C C14C C15C . . . . 176.6(3) ?
C11C N1C C15C C14C . . . . 1.3(4) ?
C13C C14C C15C N1C . . . . 0.3(5) ?
C1C C2C C21C C22C . . . . 174.4(3) ?
C1C C2C C21C C26C . . . . -5.4(5) ?
C26C C21C C22C C23C . . . . -0.6(5) ?
C2C C21C C22C C23C . . . . 179.6(3) ?
C21C C22C C23C C24C . . . . -0.6(5) ?
C31C O1C C24C C23C . . . . -12.6(4) ?
C31C O1C C24C C25C . . . . 170.8(3) ?
C22C C23C C24C O1C . . . . -174.8(3) ?
C22C C23C C24C C25C . . . . 1.6(5) ?
O1C C24C C25C C26C . . . . 175.4(3) ?
C23C C24C C25C C26C . . . . -1.3(5) ?
C24C C25C C26C C21C . . . . 0.1(5) ?
C22C C21C C26C C25C . . . . 0.9(4) ?
C2C C21C C26C C25C . . . . -179.3(3) ?
C24C O1C C31C C32C . . . . 168.0(3) ?
O1C C31C C32C C33C . . . . 160.6(3) ?
C31C C32C C33C C34C . . . . 179.2(3) ?
C32C C33C C34C C35C . . . . 176.7(3) ?
C33C C34C C35C C36C . . . . -178.8(3) ?
C34C C35C C36C C37C . . . . 176.8(3) ?
C35C C36C C37C C38C . . . . 179.4(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H02 N1A . 0.94(4) 1.83(4) 2.696(3) 152.(3) ?
O3 H03 N1B . 0.93(5) 1.77(5) 2.693(5) 176.(5) ?
O3 H03 N1D . 0.93(5) 1.79(5) 2.69(2) 163.(4) ?
O4 H04 N1C . 0.954(18) 1.811(19) 2.756(3) 171.(3) ?
O1 H01 O3 1_565 0.85(4) 1.90(4) 2.748(3) 174.(4) ?



#=============================================================================
#  end of cif data for "dan9367" (compound Pic(Sti-C8))
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jv_picetazc8_14m

_database_code_depnum_ccdc_archive 'CCDC 1945777'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H87 N9 O7'
_chemical_formula_weight         1178.49

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   21.7001(13)
_cell_length_b                   13.4036(8)
_cell_length_c                   22.6966(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.075(3)
_cell_angle_gamma                90
_cell_volume                     6455.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      32.78

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            196290
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.460
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19709
_reflns_number_gt                13937
_reflns_threshold_expression     'I > 2σ(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       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. OH hydrogen atoms were refined freely with DFIX restraints.
 Disorder:
 One half of the picetannol residue is disordered over two positions. RIGU and ISOR
 restraints werre applied to the ADP of the corresponding atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+2.4172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19709
_refine_ls_number_parameters     848
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      2.383
_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_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
O3_1 O 0.24401(5) 0.49767(7) 0.49065(4) 0.0264(2) Uani 1 1 d D . . . .
H3A_1 H 0.2291(10) 0.5104(16) 0.5216(9) 0.054(6) Uiso 1 1 d . . . . .
O4_1 O 0.17954(5) 0.16548(7) 0.52900(4) 0.0309(2) Uani 1 1 d D . . . .
H4_1 H 0.1731(12) 0.1952(19) 0.5647(9) 0.088(8) Uiso 1 1 d D . . . .
O1_1 O 0.26966(10) 0.18939(14) 0.05921(8) 0.0269(4) Uani 0.797(3) 1 d D U P A 1
H1_1 H 0.2656(13) 0.1239(13) 0.0530(12) 0.063(8) Uiso 0.797(3) 1 d D . P A 1
O2_1 O 0.27928(7) 0.38578(10) 0.09741(5) 0.0320(4) Uani 0.797(3) 1 d D U P A 1
H2_1 H 0.2865(12) 0.3645(19) 0.0655(9) 0.052(7) Uiso 0.797(3) 1 d D . P A 1
C1_1 C 0.25995(8) 0.21091(16) 0.11539(7) 0.0201(3) Uani 0.797(3) 1 d . U P A 1
C2_1 C 0.26606(9) 0.31107(18) 0.13345(7) 0.0220(3) Uani 0.797(3) 1 d . U P A 1
C3_1 C 0.25832(10) 0.33592(18) 0.19120(8) 0.0216(4) Uani 0.797(3) 1 d . U P A 1
H3_1 H 0.262235 0.403755 0.203542 0.026 Uiso 0.797(3) 1 calc DR U P A 1
C4_1 C 0.24494(10) 0.2639(2) 0.23153(9) 0.0195(4) Uani 0.797(3) 1 d . U P A 1
C5_1 C 0.23744(10) 0.1651(2) 0.21162(9) 0.0215(4) Uani 0.797(3) 1 d . U P A 1
H5_1 H 0.227169 0.114976 0.237540 0.026 Uiso 0.797(3) 1 calc R U P A 1
C6_1 C 0.24487(8) 0.13983(17) 0.15431(7) 0.0217(3) Uani 0.797(3) 1 d . U P A 1
H6_1 H 0.239516 0.072335 0.141479 0.026 Uiso 0.797(3) 1 calc R U P A 1
O1'_1 O 0.2761(6) 0.2305(8) 0.0588(5) 0.057(3) Uani 0.203(3) 1 d . . P A 2
H1'_1 H 0.295233 0.276819 0.045224 0.086 Uiso 0.203(3) 1 calc R U P A 2
O2'_1 O 0.2350(2) 0.0839(3) 0.12183(19) 0.0227(12) Uani 0.203(3) 1 d . . P A 2
H2'_1 H 0.248917 0.077429 0.090195 0.034 Uiso 0.203(3) 1 calc R U P A 2
C1'_1 C 0.2661(3) 0.2563(7) 0.1135(3) 0.0216(15) Uiso 0.203(3) 1 d . . P A 2
C2'_1 C 0.2483(3) 0.1781(6) 0.1447(3) 0.0175(15) Uiso 0.203(3) 1 d . . P A 2
C3'_1 C 0.2415(5) 0.1955(8) 0.2061(5) 0.028(3) Uiso 0.203(3) 1 d . . P A 2
H3'_1 H 0.229801 0.143212 0.229897 0.033 Uiso 0.203(3) 1 calc R U P A 2
C4'_1 C 0.2525(5) 0.2902(7) 0.2285(5) 0.021(2) Uiso 0.203(3) 1 d . . P A 2
C5'_1 C 0.2696(4) 0.3661(7) 0.1952(4) 0.024(2) Uiso 0.203(3) 1 d . . P A 2
H5'_1 H 0.277216 0.430737 0.212373 0.029 Uiso 0.203(3) 1 calc R U P A 2
C6'_1 C 0.2759(4) 0.3490(7) 0.1356(4) 0.0257(19) Uiso 0.203(3) 1 d . . P A 2
H6'_1 H 0.286781 0.401704 0.111749 0.031 Uiso 0.203(3) 1 calc R U P A 2
C7_1 C 0.24120(6) 0.29860(11) 0.29206(5) 0.0255(3) Uani 1 1 d . . . . .
H7_1 H 0.246036 0.368067 0.299978 0.031 Uiso 0.797(3) 1 calc R U P A 1
H7'_1 H 0.240962 0.366697 0.303605 0.031 Uiso 0.203(3) 1 calc R U P A 2
C8_1 C 0.23152(6) 0.23988(10) 0.33685(5) 0.0247(3) Uani 1 1 d . . . . .
H8_1 H 0.227405 0.170385 0.328744 0.030 Uiso 1 1 calc R U . . .
C9_1 C 0.22663(6) 0.27290(10) 0.39760(5) 0.0214(2) Uani 1 1 d . . . . .
C10_1 C 0.23952(6) 0.37077(10) 0.41719(5) 0.0220(2) Uani 1 1 d . . . . .
H10_1 H 0.253897 0.417608 0.391678 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.23146(6) 0.40015(9) 0.47369(5) 0.0202(2) Uani 1 1 d . . . . .
C12_1 C 0.21141(6) 0.33204(9) 0.51226(5) 0.0208(2) Uani 1 1 d . . . . .
H12_1 H 0.205974 0.352330 0.550948 0.025 Uiso 1 1 calc R U . . .
C13_1 C 0.19958(6) 0.23442(10) 0.49325(5) 0.0225(2) Uani 1 1 d . . . . .
C14_1 C 0.20730(6) 0.20440(10) 0.43624(5) 0.0235(2) Uani 1 1 d . . . . .
H14_1 H 0.199332 0.137111 0.423804 0.028 Uiso 1 1 calc R U . . .
O1_2 O 0.09497(4) 0.57066(7) 1.01863(4) 0.02482(19) Uani 1 1 d . . . . .
N1_2 N 0.19985(5) 0.54259(8) 0.59311(5) 0.0230(2) Uani 1 1 d . . . . .
N2_2 N 0.13566(5) 0.56307(8) 0.75578(5) 0.0217(2) Uani 1 1 d . . . . .
N3_2 N 0.17485(5) 0.53984(8) 0.80304(5) 0.0212(2) Uani 1 1 d . . . . .
C3_2 C 0.16064(6) 0.55466(9) 0.70256(5) 0.0193(2) Uani 1 1 d . . . . .
C4_2 C 0.15222(6) 0.54835(9) 0.85673(5) 0.0196(2) Uani 1 1 d . . . . .
C7_2 C 0.11784(6) 0.56271(9) 0.96768(5) 0.0209(2) Uani 1 1 d . . . . .
C8_2 C 0.13379(6) 0.54091(11) 1.07566(5) 0.0263(3) Uani 1 1 d . . . . .
H8A_2 H 0.170133 0.586601 1.087418 0.032 Uiso 1 1 calc R U . . .
H8AB_2 H 0.149785 0.472171 1.073261 0.032 Uiso 1 1 calc R U . . .
C9_2 C 0.09127(6) 0.54640(10) 1.12040(5) 0.0243(3) Uani 1 1 d . . . . .
H9A_2 H 0.055741 0.499520 1.107565 0.029 Uiso 1 1 calc R U . . .
H9AB_2 H 0.073429 0.614524 1.119311 0.029 Uiso 1 1 calc R U . . .
C10_2 C 0.12335(6) 0.52212(11) 1.18507(6) 0.0257(3) Uani 1 1 d . . . . .
H10A_2 H 0.157743 0.570534 1.199076 0.031 Uiso 1 1 calc R U . . .
H10B_2 H 0.142214 0.454672 1.186597 0.031 Uiso 1 1 calc R U . . .
C11_2 C 0.07682(6) 0.52589(10) 1.22689(5) 0.0234(2) Uani 1 1 d . . . . .
H11A_2 H 0.057324 0.592967 1.224094 0.028 Uiso 1 1 calc R U . . .
H11B_2 H 0.042824 0.476891 1.212645 0.028 Uiso 1 1 calc R U . . .
C12_2 C 0.10580(6) 0.50415(11) 1.29266(6) 0.0259(3) Uani 1 1 d . . . . .
H12A_2 H 0.140338 0.552242 1.306853 0.031 Uiso 1 1 calc R U . . .
H12B_2 H 0.124386 0.436410 1.295757 0.031 Uiso 1 1 calc R U . . .
C13_2 C 0.05868(6) 0.51054(11) 1.33365(6) 0.0244(3) Uani 1 1 d . . . . .
H13A_2 H 0.039336 0.577754 1.329822 0.029 Uiso 1 1 calc R U . . .
H13B_2 H 0.024683 0.461286 1.320075 0.029 Uiso 1 1 calc R U . . .
C14_2 C 0.08809(7) 0.49119(12) 1.39961(6) 0.0311(3) Uani 1 1 d . . . . .
H14A_2 H 0.106139 0.423084 1.403605 0.037 Uiso 1 1 calc R U . . .
H14B_2 H 0.123080 0.538918 1.412760 0.037 Uiso 1 1 calc R U . . .
C15_2 C 0.04175(8) 0.50096(15) 1.44090(7) 0.0411(4) Uani 1 1 d . . . . .
H15A_2 H 0.025718 0.569471 1.439254 0.062 Uiso 1 1 calc R U . . .
H15B_2 H 0.063033 0.485003 1.482301 0.062 Uiso 1 1 calc R U . . .
H15C_2 H 0.006574 0.454706 1.427821 0.062 Uiso 1 1 calc R U . . .
C1A_2 C 0.14524(6) 0.58611(10) 0.59680(6) 0.0253(3) Uani 1 1 d . . . . .
H1A_2 H 0.119838 0.613035 0.561139 0.030 Uiso 1 1 calc R U . . .
C2A_2 C 0.12396(6) 0.59379(10) 0.65018(6) 0.0248(3) Uani 1 1 d . . . . .
H2A_2 H 0.084906 0.625323 0.650853 0.030 Uiso 1 1 calc R U . . .
C5A_2 C 0.09115(6) 0.57964(9) 0.85957(5) 0.0199(2) Uani 1 1 d . . . . .
H5A_2 H 0.061534 0.595555 0.823698 0.024 Uiso 1 1 calc R U . . .
C6A_2 C 0.07452(6) 0.58707(9) 0.91462(5) 0.0208(2) Uani 1 1 d . . . . .
H6A_2 H 0.033383 0.608871 0.916739 0.025 Uiso 1 1 calc R U . . .
C1B_2 C 0.23472(6) 0.50484(10) 0.64424(5) 0.0234(2) Uani 1 1 d . . . . .
H1B_2 H 0.273617 0.473849 0.642291 0.028 Uiso 1 1 calc R U . . .
C2B_2 C 0.21743(6) 0.50838(10) 0.69947(5) 0.0224(2) Uani 1 1 d . . . . .
H2B_2 H 0.243501 0.480080 0.734326 0.027 Uiso 1 1 calc R U . . .
C5B_2 C 0.19524(6) 0.52640(11) 0.90969(6) 0.0257(3) Uani 1 1 d . . . . .
H5B_2 H 0.236771 0.506569 0.907643 0.031 Uiso 1 1 calc R U . . .
C6B_2 C 0.17881(6) 0.53284(11) 0.96560(6) 0.0265(3) Uani 1 1 d . . . . .
H6B_2 H 0.208458 0.517236 1.001500 0.032 Uiso 1 1 calc R U . . .
O1_3 O 0.05632(4) 0.27815(7) 1.06360(4) 0.02380(19) Uani 1 1 d . . . . .
N1_3 N 0.15652(6) 0.23452(9) 0.63670(5) 0.0258(2) Uani 1 1 d . . . . .
N2_3 N 0.10547(5) 0.28895(8) 0.80312(5) 0.0218(2) Uani 1 1 d . . . . .
N3_3 N 0.12925(5) 0.23090(8) 0.84522(5) 0.0231(2) Uani 1 1 d . . . . .
C3_3 C 0.12582(6) 0.26827(9) 0.74846(5) 0.0199(2) Uani 1 1 d . . . . .
C4_3 C 0.10967(6) 0.24660(9) 0.90019(5) 0.0202(2) Uani 1 1 d . . . . .
C7_3 C 0.07592(6) 0.26338(9) 1.01125(5) 0.0198(2) Uani 1 1 d . . . . .
C8_3 C 0.07488(6) 0.20786(11) 1.11187(5) 0.0254(3) Uani 1 1 d . . . . .
H8A_3 H 0.121388 0.204493 1.123946 0.030 Uiso 1 1 calc R U . . .
H8AB_3 H 0.058678 0.140526 1.099036 0.030 Uiso 1 1 calc R U . . .
C9_3 C 0.04727(6) 0.24393(10) 1.16364(6) 0.0247(3) Uani 1 1 d . . . . .
H9A_3 H 0.000965 0.248954 1.149970 0.030 Uiso 1 1 calc R U . . .
H9AB_3 H 0.063552 0.311751 1.175060 0.030 Uiso 1 1 calc R U . . .
C10_3 C 0.06183(6) 0.17742(10) 1.21907(5) 0.0236(2) Uani 1 1 d . . . . .
H10A_3 H 0.108059 0.170250 1.232362 0.028 Uiso 1 1 calc R U . . .
H10B_3 H 0.043832 0.110278 1.208589 0.028 Uiso 1 1 calc R U . . .
C11_3 C 0.03482(7) 0.22025(10) 1.27041(6) 0.0270(3) Uani 1 1 d . . . . .
H11A_3 H 0.054721 0.285853 1.281864 0.032 Uiso 1 1 calc R U . . .
H11B_3 H -0.010881 0.231697 1.255712 0.032 Uiso 1 1 calc R U . . .
C12_3 C 0.04412(6) 0.15482(10) 1.32620(5) 0.0246(3) Uani 1 1 d . . . . .
H12A_3 H 0.089560 0.139905 1.339793 0.030 Uiso 1 1 calc R U . . .
H12B_3 H 0.021773 0.090803 1.315672 0.030 Uiso 1 1 calc R U . . .
C13_3 C 0.02006(7) 0.20334(11) 1.37770(6) 0.0275(3) Uani 1 1 d . . . . .
H13A_3 H 0.041565 0.268308 1.387136 0.033 Uiso 1 1 calc R U . . .
H13B_3 H -0.025562 0.216806 1.364116 0.033 Uiso 1 1 calc R U . . .
C14_3 C 0.03000(7) 0.14141(12) 1.43486(6) 0.0314(3) Uani 1 1 d . . . . .
H14A_3 H 0.075233 0.124230 1.447261 0.038 Uiso 1 1 calc R U . . .
H14B_3 H 0.006061 0.078324 1.426346 0.038 Uiso 1 1 calc R U . . .
C15_3 C 0.00929(9) 0.19493(15) 1.48659(7) 0.0444(4) Uani 1 1 d . . . . .
H15A_3 H 0.034368 0.255709 1.496707 0.067 Uiso 1 1 calc R U . . .
H15B_3 H 0.015556 0.150951 1.521842 0.067 Uiso 1 1 calc R U . . .
H15C_3 H -0.035407 0.212583 1.474546 0.067 Uiso 1 1 calc R U . . .
C1A_3 C 0.11546(7) 0.30566(10) 0.64395(6) 0.0262(3) Uani 1 1 d . . . . .
H1A_3 H 0.096785 0.344707 0.609965 0.031 Uiso 1 1 calc R U . . .
C2A_3 C 0.09880(6) 0.32527(10) 0.69856(6) 0.0231(2) Uani 1 1 d . . . . .
H2A_3 H 0.069511 0.376611 0.701799 0.028 Uiso 1 1 calc R U . . .
C5A_3 C 0.13162(7) 0.17805(11) 0.94564(6) 0.0277(3) Uani 1 1 d . . . . .
H5A_3 H 0.158404 0.125316 0.938538 0.033 Uiso 1 1 calc R U . . .
C6A_3 C 0.11493(6) 0.18555(10) 1.00136(6) 0.0259(3) Uani 1 1 d . . . . .
H6A_3 H 0.129934 0.138254 1.032201 0.031 Uiso 1 1 calc R U . . .
C1B_3 C 0.18275(7) 0.18091(10) 0.68542(6) 0.0276(3) Uani 1 1 d . . . . .
H1B_3 H 0.212311 0.130645 0.680989 0.033 Uiso 1 1 calc R U . . .
C2B_3 C 0.16914(7) 0.19472(10) 0.74179(6) 0.0266(3) Uani 1 1 d . . . . .
H2B_3 H 0.188877 0.155007 0.775088 0.032 Uiso 1 1 calc R U . . .
C5B_3 C 0.07033(6) 0.32479(9) 0.91046(5) 0.0213(2) Uani 1 1 d . . . . .
H5B_3 H 0.055130 0.371859 0.879544 0.026 Uiso 1 1 calc R U . . .
C6B_3 C 0.05387(6) 0.33292(10) 0.96557(5) 0.0226(2) Uani 1 1 d . . . . .
H6B_3 H 0.027383 0.386023 0.972732 0.027 Uiso 1 1 calc R U . . .
O1_4 O 0.41376(5) 0.42892(8) -0.43599(4) 0.0294(2) Uani 1 1 d . . . . .
N1_4 N 0.31108(6) 0.36371(9) -0.01168(5) 0.0284(2) Uani 1 1 d . . . . .
N2_4 N 0.36330(6) 0.42145(9) -0.17667(5) 0.0263(2) Uani 1 1 d . . . . .
N3_4 N 0.34762(6) 0.35610(9) -0.21680(5) 0.0284(2) Uani 1 1 d . . . . .
C3_4 C 0.34364(6) 0.39762(10) -0.12202(5) 0.0238(2) Uani 1 1 d . . . . .
C4_4 C 0.36596(7) 0.37788(10) -0.27182(5) 0.0257(3) Uani 1 1 d . . . . .
C7_4 C 0.39625(6) 0.40664(11) -0.38354(5) 0.0250(3) Uani 1 1 d . . . . .
C8_4 C 0.40108(7) 0.35743(11) -0.48452(5) 0.0262(3) Uani 1 1 d . . . . .
H8A_4 H 0.356732 0.334730 -0.491399 0.031 Uiso 1 1 calc R U . . .
H8AB_4 H 0.428960 0.298630 -0.474791 0.031 Uiso 1 1 calc R U . . .
C9_4 C 0.41351(7) 0.40984(11) -0.53984(6) 0.0292(3) Uani 1 1 d . . . . .
H9A_4 H 0.455746 0.441121 -0.530077 0.035 Uiso 1 1 calc R U . . .
H9AB_4 H 0.382004 0.463525 -0.551603 0.035 Uiso 1 1 calc R U . . .
C10_4 C 0.41036(7) 0.33871(10) -0.59257(5) 0.0247(3) Uani 1 1 d . . . . .
H10A_4 H 0.369383 0.303427 -0.600178 0.030 Uiso 1 1 calc R U . . .
H10B_4 H 0.444093 0.288123 -0.581889 0.030 Uiso 1 1 calc R U . . .
C11_4 C 0.41778(7) 0.39246(11) -0.65004(6) 0.0283(3) Uani 1 1 d . . . . .
H11A_4 H 0.380668 0.435830 -0.664005 0.034 Uiso 1 1 calc R U . . .
H11B_4 H 0.455554 0.435711 -0.640834 0.034 Uiso 1 1 calc R U . . .
C12_4 C 0.42420(7) 0.32073(10) -0.70046(5) 0.0248(3) Uani 1 1 d . . . . .
H12A_4 H 0.385802 0.278953 -0.710327 0.030 Uiso 1 1 calc R U . . .
H12B_4 H 0.460398 0.275854 -0.685803 0.030 Uiso 1 1 calc R U . . .
C13_4 C 0.43378(7) 0.37227(11) -0.75776(6) 0.0286(3) Uani 1 1 d . . . . .
H13A_4 H 0.397486 0.416723 -0.772893 0.034 Uiso 1 1 calc R U . . .
H13B_4 H 0.472170 0.414115 -0.748191 0.034 Uiso 1 1 calc R U . . .
C14_4 C 0.44029(7) 0.29800(11) -0.80689(6) 0.0300(3) Uani 1 1 d . . . . .
H14A_4 H 0.474692 0.250697 -0.790649 0.036 Uiso 1 1 calc R U . . .
H14B_4 H 0.400757 0.259183 -0.818136 0.036 Uiso 1 1 calc R U . . .
C15_4 C 0.45412(10) 0.34721(15) -0.86306(7) 0.0484(4) Uani 1 1 d . . . . .
H15A_4 H 0.456394 0.296064 -0.893386 0.073 Uiso 1 1 calc R U . . .
H15B_4 H 0.494438 0.382669 -0.852752 0.073 Uiso 1 1 calc R U . . .
H15C_4 H 0.420452 0.394622 -0.879250 0.073 Uiso 1 1 calc R U . . .
C1A_4 C 0.35034(7) 0.43714(10) -0.01861(6) 0.0255(3) Uani 1 1 d . . . . .
H1A_4 H 0.367235 0.477746 0.015218 0.031 Uiso 1 1 calc R U . . .
C2A_4 C 0.36775(6) 0.45717(10) -0.07291(6) 0.0244(3) Uani 1 1 d . . . . .
H2A_4 H 0.395599 0.510593 -0.076214 0.029 Uiso 1 1 calc R U . . .
C5A_4 C 0.39928(6) 0.46363(11) -0.28198(6) 0.0257(3) Uani 1 1 d . . . . .
H5A_4 H 0.411582 0.511527 -0.250889 0.031 Uiso 1 1 calc R U . . .
C6A_4 C 0.41396(6) 0.47755(11) -0.33760(6) 0.0261(3) Uani 1 1 d . . . . .
H6A_4 H 0.436276 0.535656 -0.344925 0.031 Uiso 1 1 calc R U . . .
C1B_4 C 0.28717(8) 0.30754(11) -0.05998(6) 0.0331(3) Uani 1 1 d . . . . .
H1B_4 H 0.258682 0.255613 -0.055560 0.040 Uiso 1 1 calc R U . . .
C2B_4 C 0.30184(7) 0.32130(11) -0.11592(6) 0.0309(3) Uani 1 1 d . . . . .
H2B_4 H 0.283969 0.279981 -0.149117 0.037 Uiso 1 1 calc R U . . .
C5B_4 C 0.34787(8) 0.30826(11) -0.31754(6) 0.0307(3) Uani 1 1 d . . . . .
H5B_4 H 0.324908 0.250768 -0.310370 0.037 Uiso 1 1 calc R U . . .
C6B_4 C 0.36292(7) 0.32158(10) -0.37365(6) 0.0281(3) Uani 1 1 d . . . . .
H6B_4 H 0.350693 0.273545 -0.404673 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3_1 C11_1 1.3737(16) . ?
O4_1 C13_1 1.3597(15) . ?
O1_1 C1_1 1.366(2) . ?
O2_1 C2_1 1.361(2) . ?
C1_1 C6_1 1.384(3) . ?
C1_1 C2_1 1.402(3) . ?
C2_1 C3_1 1.396(2) . ?
C3_1 C4_1 1.402(3) . ?
C4_1 C5_1 1.397(3) . ?
C4_1 C7_1 1.469(2) . ?
C5_1 C6_1 1.386(2) . ?
O1'_1 C1'_1 1.351(13) . ?
O2'_1 C2'_1 1.373(8) . ?
C1'_1 C6'_1 1.340(11) . ?
C1'_1 C2'_1 1.366(10) . ?
C2'_1 C3'_1 1.451(13) . ?
C3'_1 C4'_1 1.369(13) . ?
C4'_1 C5'_1 1.364(12) . ?
C4'_1 C7_1 1.518(11) . ?
C5'_1 C6'_1 1.406(12) . ?
C7_1 C8_1 1.3365(18) . ?
C8_1 C9_1 1.4730(16) . ?
C9_1 C14_1 1.3935(17) . ?
C9_1 C10_1 1.3945(18) . ?
C10_1 C11_1 1.3871(16) . ?
C11_1 C12_1 1.3957(16) . ?
C12_1 C13_1 1.3848(18) . ?
C13_1 C14_1 1.3982(17) . ?
O1_2 C7_2 1.3546(13) . ?
O1_2 C8_2 1.4450(15) . ?
N1_2 C1A_2 1.3390(17) . ?
N1_2 C1B_2 1.3446(16) . ?
N2_2 N3_2 1.2607(15) . ?
N2_2 C3_2 1.4281(15) . ?
N3_2 C4_2 1.4106(14) . ?
C3_2 C2A_2 1.3880(17) . ?
C3_2 C2B_2 1.3945(17) . ?
C4_2 C5B_2 1.3905(17) . ?
C4_2 C5A_2 1.4042(16) . ?
C7_2 C6B_2 1.3925(17) . ?
C7_2 C6A_2 1.4024(17) . ?
C8_2 C9_2 1.5101(17) . ?
C9_2 C10_2 1.5223(18) . ?
C10_2 C11_2 1.5244(17) . ?
C11_2 C12_2 1.5218(17) . ?
C12_2 C13_2 1.5220(17) . ?
C13_2 C14_2 1.5218(18) . ?
C14_2 C15_2 1.5167(19) . ?
C1A_2 C2A_2 1.3878(17) . ?
C5A_2 C6A_2 1.3748(16) . ?
C1B_2 C2B_2 1.3825(16) . ?
C5B_2 C6B_2 1.3906(17) . ?
O1_3 C7_3 1.3576(13) . ?
O1_3 C8_3 1.4373(15) . ?
N1_3 C1A_3 1.3385(18) . ?
N1_3 C1B_3 1.3415(18) . ?
N2_3 N3_3 1.2563(15) . ?
N2_3 C3_3 1.4284(15) . ?
N3_3 C4_3 1.4154(15) . ?
C3_3 C2A_3 1.3900(17) . ?
C3_3 C2B_3 1.3922(18) . ?
C4_3 C5A_3 1.3891(18) . ?
C4_3 C5B_3 1.4016(17) . ?
C7_3 C6A_3 1.3910(18) . ?
C7_3 C6B_3 1.4018(17) . ?
C8_3 C9_3 1.5057(17) . ?
C9_3 C10_3 1.5201(17) . ?
C10_3 C11_3 1.5221(17) . ?
C11_3 C12_3 1.5187(18) . ?
C12_3 C13_3 1.5221(17) . ?
C13_3 C14_3 1.5171(19) . ?
C14_3 C15_3 1.522(2) . ?
C1A_3 C2A_3 1.3869(17) . ?
C5A_3 C6A_3 1.3901(17) . ?
C1B_3 C2B_3 1.3843(17) . ?
C5B_3 C6B_3 1.3750(16) . ?
O1_4 C7_4 1.3566(14) . ?
O1_4 C8_4 1.4423(16) . ?
N1_4 C1A_4 1.3324(18) . ?
N1_4 C1B_4 1.3415(18) . ?
N2_4 N3_4 1.2581(16) . ?
N2_4 C3_4 1.4297(15) . ?
N3_4 C4_4 1.4181(16) . ?
C3_4 C2A_4 1.3819(18) . ?
C3_4 C2B_4 1.393(2) . ?
C4_4 C5B_4 1.3898(19) . ?
C4_4 C5A_4 1.402(2) . ?
C7_4 C6B_4 1.393(2) . ?
C7_4 C6A_4 1.4038(19) . ?
C8_4 C9_4 1.5113(18) . ?
C9_4 C10_4 1.5204(18) . ?
C10_4 C11_4 1.5278(17) . ?
C11_4 C12_4 1.5232(18) . ?
C12_4 C13_4 1.5246(17) . ?
C13_4 C14_4 1.5232(18) . ?
C14_4 C15_4 1.520(2) . ?
C1A_4 C2A_4 1.3886(17) . ?
C5A_4 C6A_4 1.3777(17) . ?
C1B_4 C2B_4 1.3846(18) . ?
C5B_4 C6B_4 1.3907(17) . ?

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
O1_1 C1_1 C6_1 123.61(18) . . ?
O1_1 C1_1 C2_1 116.86(18) . . ?
C6_1 C1_1 C2_1 119.53(15) . . ?
O2_1 C2_1 C3_1 118.1(2) . . ?
O2_1 C2_1 C1_1 123.21(15) . . ?
C3_1 C2_1 C1_1 118.72(18) . . ?
C2_1 C3_1 C4_1 122.1(2) . . ?
C5_1 C4_1 C3_1 117.85(18) . . ?
C5_1 C4_1 C7_1 125.3(2) . . ?
C3_1 C4_1 C7_1 116.9(2) . . ?
C6_1 C5_1 C4_1 120.5(2) . . ?
C1_1 C6_1 C5_1 121.3(2) . . ?
C6'_1 C1'_1 O1'_1 122.7(8) . . ?
C6'_1 C1'_1 C2'_1 123.8(7) . . ?
O1'_1 C1'_1 C2'_1 113.4(8) . . ?
C1'_1 C2'_1 O2'_1 124.7(7) . . ?
C1'_1 C2'_1 C3'_1 118.1(7) . . ?
O2'_1 C2'_1 C3'_1 117.1(7) . . ?
C4'_1 C3'_1 C2'_1 117.4(9) . . ?
C5'_1 C4'_1 C3'_1 122.3(10) . . ?
C5'_1 C4'_1 C7_1 126.0(8) . . ?
C3'_1 C4'_1 C7_1 111.8(8) . . ?
C4'_1 C5'_1 C6'_1 120.2(9) . . ?
C1'_1 C6'_1 C5'_1 118.2(8) . . ?
C8_1 C7_1 C4_1 124.97(16) . . ?
C8_1 C7_1 C4'_1 139.6(4) . . ?
C7_1 C8_1 C9_1 126.06(13) . . ?
C14_1 C9_1 C10_1 119.06(11) . . ?
C14_1 C9_1 C8_1 118.77(12) . . ?
C10_1 C9_1 C8_1 122.15(11) . . ?
C11_1 C10_1 C9_1 120.41(11) . . ?
O3_1 C11_1 C10_1 118.24(11) . . ?
O3_1 C11_1 C12_1 121.08(10) . . ?
C10_1 C11_1 C12_1 120.67(12) . . ?
C13_1 C12_1 C11_1 118.98(11) . . ?
O4_1 C13_1 C12_1 121.18(11) . . ?
O4_1 C13_1 C14_1 118.16(12) . . ?
C12_1 C13_1 C14_1 120.65(11) . . ?
C9_1 C14_1 C13_1 120.19(12) . . ?
C7_2 O1_2 C8_2 119.60(10) . . ?
C1A_2 N1_2 C1B_2 117.10(10) . . ?
N3_2 N2_2 C3_2 113.09(10) . . ?
N2_2 N3_2 C4_2 114.85(10) . . ?
C2A_2 C3_2 C2B_2 118.65(11) . . ?
C2A_2 C3_2 N2_2 116.33(11) . . ?
C2B_2 C3_2 N2_2 125.00(11) . . ?
C5B_2 C4_2 C5A_2 119.54(11) . . ?
C5B_2 C4_2 N3_2 115.95(10) . . ?
C5A_2 C4_2 N3_2 124.49(11) . . ?
O1_2 C7_2 C6B_2 124.88(11) . . ?
O1_2 C7_2 C6A_2 114.54(10) . . ?
C6B_2 C7_2 C6A_2 120.58(11) . . ?
O1_2 C8_2 C9_2 105.38(10) . . ?
C8_2 C9_2 C10_2 114.67(11) . . ?
C9_2 C10_2 C11_2 111.37(11) . . ?
C12_2 C11_2 C10_2 114.38(11) . . ?
C11_2 C12_2 C13_2 113.34(11) . . ?
C14_2 C13_2 C12_2 113.25(11) . . ?
C15_2 C14_2 C13_2 113.41(12) . . ?
N1_2 C1A_2 C2A_2 123.19(12) . . ?
C1A_2 C2A_2 C3_2 118.94(12) . . ?
C6A_2 C5A_2 C4_2 119.54(11) . . ?
C5A_2 C6A_2 C7_2 120.49(11) . . ?
N1_2 C1B_2 C2B_2 124.00(12) . . ?
C1B_2 C2B_2 C3_2 118.11(11) . . ?
C4_2 C5B_2 C6B_2 121.44(11) . . ?
C5B_2 C6B_2 C7_2 118.41(12) . . ?
C7_3 O1_3 C8_3 118.85(10) . . ?
C1A_3 N1_3 C1B_3 117.31(11) . . ?
N3_3 N2_3 C3_3 112.83(10) . . ?
N2_3 N3_3 C4_3 115.29(10) . . ?
C2A_3 C3_3 C2B_3 118.68(11) . . ?
C2A_3 C3_3 N2_3 116.53(11) . . ?
C2B_3 C3_3 N2_3 124.78(11) . . ?
C5A_3 C4_3 C5B_3 119.82(11) . . ?
C5A_3 C4_3 N3_3 115.89(11) . . ?
C5B_3 C4_3 N3_3 124.29(11) . . ?
O1_3 C7_3 C6A_3 124.28(11) . . ?
O1_3 C7_3 C6B_3 115.43(11) . . ?
C6A_3 C7_3 C6B_3 120.29(11) . . ?
O1_3 C8_3 C9_3 106.89(10) . . ?
C8_3 C9_3 C10_3 114.19(11) . . ?
C9_3 C10_3 C11_3 111.46(11) . . ?
C12_3 C11_3 C10_3 114.54(11) . . ?
C11_3 C12_3 C13_3 112.73(11) . . ?
C14_3 C13_3 C12_3 114.37(12) . . ?
C13_3 C14_3 C15_3 112.94(13) . . ?
N1_3 C1A_3 C2A_3 123.34(12) . . ?
C1A_3 C2A_3 C3_3 118.66(12) . . ?
C4_3 C5A_3 C6A_3 120.90(12) . . ?
C5A_3 C6A_3 C7_3 118.96(12) . . ?
N1_3 C1B_3 C2B_3 123.67(12) . . ?
C1B_3 C2B_3 C3_3 118.33(12) . . ?
C6B_3 C5B_3 C4_3 119.58(11) . . ?
C5B_3 C6B_3 C7_3 120.44(11) . . ?
C7_4 O1_4 C8_4 118.70(11) . . ?
C1A_4 N1_4 C1B_4 117.75(11) . . ?
N3_4 N2_4 C3_4 112.83(12) . . ?
N2_4 N3_4 C4_4 114.27(12) . . ?
C2A_4 C3_4 C2B_4 119.24(11) . . ?
C2A_4 C3_4 N2_4 116.07(12) . . ?
C2B_4 C3_4 N2_4 124.68(12) . . ?
C5B_4 C4_4 C5A_4 120.16(12) . . ?
C5B_4 C4_4 N3_4 115.58(13) . . ?
C5A_4 C4_4 N3_4 124.25(12) . . ?
O1_4 C7_4 C6B_4 124.86(12) . . ?
O1_4 C7_4 C6A_4 114.79(12) . . ?
C6B_4 C7_4 C6A_4 120.34(11) . . ?
O1_4 C8_4 C9_4 106.67(11) . . ?
C8_4 C9_4 C10_4 112.09(12) . . ?
C9_4 C10_4 C11_4 112.40(11) . . ?
C12_4 C11_4 C10_4 112.73(11) . . ?
C11_4 C12_4 C13_4 113.90(11) . . ?
C14_4 C13_4 C12_4 112.23(12) . . ?
C15_4 C14_4 C13_4 113.28(13) . . ?
N1_4 C1A_4 C2A_4 123.16(12) . . ?
C3_4 C2A_4 C1A_4 118.47(12) . . ?
C6A_4 C5A_4 C4_4 119.18(13) . . ?
C5A_4 C6A_4 C7_4 120.60(13) . . ?
N1_4 C1B_4 C2B_4 123.42(13) . . ?
C1B_4 C2B_4 C3_4 117.93(13) . . ?
C4_4 C5B_4 C6B_4 120.91(14) . . ?
C5B_4 C6B_4 C7_4 118.80(13) . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.050



