# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

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

data_4d
_audit_block_doi                 10.5517/ccdc.csd.cc1q4zhb
_database_code_depnum_ccdc_archive 'CCDC 1583712'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C129 H154 N4 O26'
_chemical_formula_sum            'C129 H154 N4 O26'
_chemical_formula_weight         2176.55

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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.107(3)
_cell_length_b                   23.359(4)
_cell_length_c                   42.774(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14095(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9036
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      17.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             4656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175023
_diffrn_reflns_av_unetI/netI     0.1653
_diffrn_reflns_av_R_equivalents  0.3648
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12015
_reflns_number_gt                4489
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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/[σ²(Fo²)+(0.2000P)²+18.2468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12015
_refine_ls_number_parameters     728
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.3296
_refine_ls_R_factor_gt           0.1801
_refine_ls_wR_factor_ref         0.4790
_refine_ls_wR_factor_gt          0.4347
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.173
_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
C1 C 0.1758(8) -0.0295(4) 0.0536(2) 0.085(3) Uani 1 1 d . . . . .
H1A H 0.1236 -0.0546 0.0482 0.103 Uiso 1 1 calc R U . . .
H1B H 0.2331 -0.0456 0.0447 0.103 Uiso 1 1 calc R U . . .
C2 C 0.1583(8) 0.0298(4) 0.03895(19) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.2340(8) 0.0647(5) 0.0299(2) 0.077(3) Uani 1 1 d . . . . .
H3 H 0.2961 0.0530 0.0334 0.092 Uiso 1 1 calc R U . . .
C4 C 0.2152(9) 0.1178(5) 0.0155(2) 0.076(3) Uani 1 1 d . . . . .
C5 C 0.1232(9) 0.1359(5) 0.0124(2) 0.076(3) Uani 1 1 d . . . . .
C6 C 0.0491(8) 0.1019(4) 0.0210(2) 0.061(3) Uani 1 1 d . . . . .
H6 H -0.0128 0.1141 0.0178 0.074 Uiso 1 1 calc R U . . .
C7 C 0.0662(8) 0.0496(5) 0.0344(2) 0.073(3) Uani 1 1 d . . . . .
C8 C -0.1027(9) 0.0259(7) 0.0373(4) 0.147(6) Uani 1 1 d . . . . .
H8A H -0.1229 0.0561 0.0510 0.221 Uiso 1 1 calc R U . . .
H8B H -0.1422 -0.0071 0.0403 0.221 Uiso 1 1 calc R U . . .
H8C H -0.1074 0.0385 0.0160 0.221 Uiso 1 1 calc R U . . .
C9 C 0.3827(9) 0.1345(7) 0.0123(4) 0.172(8) Uani 1 1 d . . . . .
H9A H 0.3836 0.1100 0.0303 0.258 Uiso 1 1 calc R U . . .
H9B H 0.4237 0.1667 0.0159 0.258 Uiso 1 1 calc R U . . .
H9C H 0.4044 0.1136 -0.0056 0.258 Uiso 1 1 calc R U . . .
C10 C 0.1006(8) 0.1963(4) -0.0013(2) 0.083(3) Uani 1 1 d . . . . .
H10A H 0.1500 0.2073 -0.0159 0.099 Uiso 1 1 calc R U . . .
H10B H 0.0410 0.1949 -0.0126 0.099 Uiso 1 1 calc R U . . .
C11 C 0.0940(10) 0.2412(4) 0.0251(2) 0.075(3) Uani 1 1 d . . . . .
C12 C 0.1771(8) 0.2685(5) 0.0356(3) 0.080(3) Uani 1 1 d . . . . .
H12 H 0.2353 0.2614 0.0261 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1703(9) 0.3058(4) 0.0601(3) 0.068(3) Uani 1 1 d . . . . .
C14 C 0.0881(8) 0.3178(4) 0.0739(2) 0.064(3) Uani 1 1 d . . . . .
C15 C 0.0075(8) 0.2917(4) 0.0622(2) 0.072(3) Uani 1 1 d . . . . .
H15 H -0.0511 0.3012 0.0708 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0110(8) 0.2535(4) 0.0393(2) 0.063(2) Uani 1 1 d . . . . .
C17 C -0.1577(8) 0.2351(5) 0.0413(2) 0.089(3) Uani 1 1 d . . . . .
H17A H -0.1534 0.2282 0.0634 0.134 Uiso 1 1 calc R U . . .
H17B H -0.2041 0.2100 0.0323 0.134 Uiso 1 1 calc R U . . .
H17C H -0.1761 0.2741 0.0377 0.134 Uiso 1 1 calc R U . . .
C18 C 0.3397(9) 0.3180(5) 0.0587(3) 0.119(4) Uani 1 1 d . . . . .
H18A H 0.3518 0.2778 0.0610 0.178 Uiso 1 1 calc R U . . .
H18B H 0.3885 0.3394 0.0691 0.178 Uiso 1 1 calc R U . . .
H18C H 0.3390 0.3279 0.0369 0.178 Uiso 1 1 calc R U . . .
C19 C 0.0824(7) 0.3593(4) 0.1020(2) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.1330 0.3873 0.1005 0.089 Uiso 1 1 calc R U . . .
H19B H 0.0225 0.3797 0.1014 0.089 Uiso 1 1 calc R U . . .
C20 C 0.0909(7) 0.3277(4) 0.1322(2) 0.063(3) Uani 1 1 d . . . . .
C21 C 0.1818(7) 0.3204(4) 0.1456(2) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.2348 0.3373 0.1365 0.082 Uiso 1 1 calc R U . . .
C22 C 0.1909(7) 0.2863(4) 0.1734(2) 0.061(3) Uani 1 1 d . . . . .
C23 C 0.1164(7) 0.2627(4) 0.1874(2) 0.057(2) Uani 1 1 d . . . . .
C24 C 0.0268(7) 0.2707(4) 0.1745(2) 0.069(3) Uani 1 1 d . . . . .
H24 H -0.0253 0.2534 0.1839 0.083 Uiso 1 1 calc R U . . .
C25 C 0.0130(7) 0.3040(4) 0.1476(2) 0.060(2) Uani 1 1 d . . . . .
C26 C -0.1568(9) 0.3025(6) 0.1516(3) 0.127(5) Uani 1 1 d . . . . .
H26A H -0.1523 0.3223 0.1712 0.191 Uiso 1 1 calc R U . . .
H26B H -0.1638 0.2622 0.1554 0.191 Uiso 1 1 calc R U . . .
H26C H -0.2108 0.3163 0.1402 0.191 Uiso 1 1 calc R U . . .
C27 C 0.3530(8) 0.3084(6) 0.1749(3) 0.119(4) Uani 1 1 d . . . . .
H27A H 0.4043 0.3084 0.1896 0.178 Uiso 1 1 calc R U . . .
H27B H 0.3349 0.3471 0.1703 0.178 Uiso 1 1 calc R U . . .
H27C H 0.3730 0.2898 0.1560 0.178 Uiso 1 1 calc R U . . .
C28 C 0.1250(6) 0.2279(4) 0.2175(2) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.0670 0.2319 0.2295 0.079 Uiso 1 1 calc R U . . .
H28B H 0.1766 0.2431 0.2300 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1432(6) 0.1639(4) 0.21122(16) 0.047(2) Uani 1 1 d . . . . .
C30 C 0.2365(6) 0.1450(4) 0.20834(18) 0.054(2) Uani 1 1 d . . . . .
H30 H 0.2863 0.1705 0.2113 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2555(6) 0.0879(4) 0.20109(19) 0.051(2) Uani 1 1 d . . . . .
C32 C 0.1824(7) 0.0502(4) 0.19823(18) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.0905(7) 0.0675(4) 0.20243(16) 0.051(2) Uani 1 1 d . . . . .
H33 H 0.0412 0.0412 0.2011 0.061 Uiso 1 1 calc R U . . .
C34 C 0.0711(7) 0.1259(4) 0.20886(16) 0.057(2) Uani 1 1 d . . . . .
C35 C 0.4239(7) 0.1067(5) 0.2009(3) 0.090(3) Uani 1 1 d . . . . .
H35A H 0.4253 0.1352 0.1848 0.136 Uiso 1 1 calc R U . . .
H35B H 0.4820 0.0852 0.2005 0.136 Uiso 1 1 calc R U . . .
H35C H 0.4171 0.1249 0.2209 0.136 Uiso 1 1 calc R U . . .
C36 C -0.0952(7) 0.1064(5) 0.2121(2) 0.086(3) Uani 1 1 d . . . . .
H36A H -0.0932 0.0843 0.1932 0.129 Uiso 1 1 calc R U . . .
H36B H -0.1549 0.1259 0.2135 0.129 Uiso 1 1 calc R U . . .
H36C H -0.0880 0.0813 0.2297 0.129 Uiso 1 1 calc R U . . .
C37 C 0.2022(6) -0.0120(3) 0.18929(19) 0.061(3) Uani 1 1 d . . . . .
H37 H 0.2167 -0.0411 0.2034 0.074 Uiso 1 1 calc R U . . .
C38 C 0.1949(6) -0.0195(3) 0.1551(2) 0.054(2) Uani 1 1 d . . . . .
C39 C 0.2736(6) -0.0097(3) 0.1355(2) 0.060(3) Uani 1 1 d . . . . .
H39 H 0.3312 -0.0001 0.1447 0.072 Uiso 1 1 calc R U . . .
C40 C 0.2694(7) -0.0136(3) 0.1033(2) 0.053(2) Uani 1 1 d . . . . .
C41 C 0.1858(8) -0.0278(3) 0.0892(2) 0.064(3) Uani 1 1 d . . . . .
C42 C 0.1046(7) -0.0387(3) 0.1076(2) 0.060(2) Uani 1 1 d . . . . .
H42 H 0.0475 -0.0487 0.0982 0.072 Uiso 1 1 calc R U . . .
C43 C 0.1105(7) -0.0344(3) 0.1394(2) 0.060(2) Uani 1 1 d . . . . .
C44 C -0.0523(8) -0.0600(5) 0.1465(3) 0.095(3) Uani 1 1 d . . . . .
H44A H -0.0463 -0.0972 0.1367 0.115 Uiso 1 1 calc R U . . .
H44B H -0.0743 -0.0328 0.1310 0.115 Uiso 1 1 calc R U . . .
C45 C -0.1217(8) -0.0629(6) 0.1738(3) 0.121(5) Uani 1 1 d . . . . .
H45A H -0.1232 -0.0259 0.1841 0.145 Uiso 1 1 calc R U . . .
H45B H -0.1847 -0.0704 0.1657 0.145 Uiso 1 1 calc R U . . .
C46 C -0.0979(9) -0.1078(6) 0.1975(3) 0.116(4) Uani 1 1 d . . . . .
H46A H -0.0342 -0.1019 0.2055 0.139 Uiso 1 1 calc R U . . .
H46B H -0.1010 -0.1455 0.1881 0.139 Uiso 1 1 calc R U . . .
C47 C -0.1718(10) -0.1028(7) 0.2247(4) 0.155(6) Uani 1 1 d . . . . .
H47A H -0.1752 -0.0637 0.2316 0.232 Uiso 1 1 calc R U . . .
H47B H -0.1526 -0.1268 0.2418 0.232 Uiso 1 1 calc R U . . .
H47C H -0.2329 -0.1147 0.2173 0.232 Uiso 1 1 calc R U . . .
C48 C 0.4312(8) 0.0187(5) 0.0963(3) 0.088(3) Uani 1 1 d . . . . .
H48A H 0.4799 0.0156 0.0804 0.106 Uiso 1 1 calc R U . . .
H48B H 0.4501 -0.0054 0.1137 0.106 Uiso 1 1 calc R U . . .
C49 C 0.4282(9) 0.0778(5) 0.1071(3) 0.088(3) Uani 1 1 d . . . . .
C50 C 0.3278(10) 0.1677(5) 0.1124(4) 0.167(8) Uani 1 1 d D . . . .
H50A H 0.3368 0.1670 0.1349 0.201 Uiso 1 1 calc R U . . .
H50B H 0.3708 0.1959 0.1037 0.201 Uiso 1 1 calc R U . . .
C51 C 0.2336(10) 0.1827(5) 0.1054(3) 0.154(7) Uani 1 1 d D . . . .
H51A H 0.2276 0.1837 0.0828 0.185 Uiso 1 1 calc R U . . .
H51B H 0.2234 0.2214 0.1128 0.185 Uiso 1 1 calc R U . . .
C52 C 0.1557(8) 0.1469(4) 0.1176(3) 0.106(4) Uani 1 1 d D . . . .
H52A H 0.1674 0.1077 0.1113 0.127 Uiso 1 1 calc R U . . .
H52B H 0.1580 0.1482 0.1402 0.127 Uiso 1 1 calc R U . . .
C53 C 0.0590(9) 0.1624(6) 0.1077(3) 0.148(7) Uani 1 1 d D . . . .
H53A H 0.0550 0.1600 0.0851 0.178 Uiso 1 1 calc R U . . .
H53B H 0.0466 0.2018 0.1136 0.178 Uiso 1 1 calc R U . . .
C54 C -0.0171(9) 0.1241(6) 0.1220(3) 0.111(4) Uani 1 1 d D . . . .
H54A H -0.0113 0.0856 0.1137 0.133 Uiso 1 1 calc R U . . .
H54B H -0.0088 0.1224 0.1444 0.133 Uiso 1 1 calc R U . . .
C55 C -0.1148(10) 0.1481(7) 0.1143(3) 0.166(7) Uani 1 1 d D . . . .
H55A H -0.1186 0.1875 0.1214 0.199 Uiso 1 1 calc R U . . .
H55B H -0.1237 0.1480 0.0918 0.199 Uiso 1 1 calc R U . . .
C56 C -0.2423(10) 0.0714(7) 0.1154(3) 0.194(8) Uani 1 1 d D U . . .
C57 C -0.3069(10) 0.0368(7) 0.1337(3) 0.193(8) Uani 1 1 d D U . . .
H57A H -0.3719 0.0447 0.1276 0.232 Uiso 1 1 calc R U . . .
H57B H -0.2944 -0.0035 0.1301 0.232 Uiso 1 1 calc R U . . .
C58 C -0.3473(11) 0.0161(6) 0.1841(3) 0.102(4) Uani 1 1 d . . . . .
C59 C -0.4084(12) -0.0259(6) 0.1740(4) 0.121(6) Uani 1 1 d . . . . .
H59 H -0.4152 -0.0328 0.1527 0.146 Uiso 1 1 calc R U . . .
C60 C -0.4575(12) -0.0566(6) 0.1943(6) 0.154(8) Uani 1 1 d . . . . .
H60 H -0.4965 -0.0857 0.1869 0.185 Uiso 1 1 calc R U . . .
C61 C -0.4531(8) -0.0469(4) 0.2276(4) 0.095(4) Uani 1 1 d . . . . .
C62 C -0.3920(7) -0.0046(4) 0.2375(3) 0.076(3) Uani 1 1 d . . . . .
H62 H -0.3853 0.0027 0.2587 0.091 Uiso 1 1 calc R U . . .
C63 C -0.3395(9) 0.0279(5) 0.2157(3) 0.094(4) Uani 1 1 d . . . . .
H63 H -0.2998 0.0571 0.2226 0.112 Uiso 1 1 calc R U . . .
C64 C -0.5000 -0.0820(7) 0.2500 0.141(5) Uani 1 2 d S TU P . .
C65 C -0.5751(10) -0.1245(5) 0.2356(4) 0.152(5) Uani 1 1 d . U . . .
H65A H -0.5876 -0.1548 0.2502 0.227 Uiso 1 1 calc R U . . .
H65B H -0.5506 -0.1403 0.2165 0.227 Uiso 1 1 calc R U . . .
H65C H -0.6328 -0.1041 0.2313 0.227 Uiso 1 1 calc R U . . .
N1 N 0.3497(8) 0.1071(3) 0.0983(2) 0.115(3) Uani 1 1 d D . . . .
H1 H 0.3114 0.0924 0.0849 0.138 Uiso 1 1 calc R U . . .
N2 N -0.1907(8) 0.1148(4) 0.1290(2) 0.120(4) Uani 1 1 d D . . . .
H2 H -0.2044 0.1232 0.1480 0.144 Uiso 1 1 calc R U . . .
O1 O -0.0028(6) 0.0107(3) 0.04440(16) 0.098(2) Uani 1 1 d . . . . .
O2 O 0.2870(6) 0.1546(4) 0.00689(18) 0.112(3) Uani 1 1 d . . . . .
O3 O -0.0673(6) 0.2247(3) 0.02706(15) 0.083(2) Uani 1 1 d . . . . .
O4 O 0.2521(6) 0.3312(3) 0.07200(18) 0.099(2) Uani 1 1 d . . . . .
O5 O -0.0718(5) 0.3125(3) 0.13356(17) 0.086(2) Uani 1 1 d . . . . .
O6 O 0.2772(5) 0.2796(3) 0.18728(17) 0.083(2) Uani 1 1 d . . . . .
O7 O -0.0197(5) 0.1474(3) 0.21191(14) 0.0722(18) Uani 1 1 d . . . . .
O8 O 0.3440(5) 0.0681(2) 0.19564(13) 0.0692(17) Uani 1 1 d . . . . .
O9 O 0.0365(5) -0.0422(3) 0.15895(15) 0.0751(18) Uani 1 1 d . . . . .
O10 O 0.3448(5) -0.0035(3) 0.08373(16) 0.081(2) Uani 1 1 d . . . . .
O11 O 0.4896(7) 0.0998(4) 0.1220(3) 0.129(3) Uani 1 1 d . . . . .
O12 O -0.2316(10) 0.0713(13) 0.0877(3) 0.43(2) Uani 1 1 d . . . . .
O13 O -0.2935(7) 0.0501(4) 0.1652(2) 0.122(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C41 1.529(12) . ?
C1 C2 1.542(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.392(13) . ?
C2 C3 1.397(13) . ?
C3 C4 1.412(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(13) . ?
C4 O2 1.378(12) . ?
C5 C6 1.365(13) . ?
C5 C10 1.560(14) . ?
C6 C7 1.370(13) . ?
C6 H6 0.9300 . ?
C7 O1 1.398(11) . ?
C8 O1 1.484(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O2 1.449(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.544(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.351(13) . ?
C11 C12 1.410(14) . ?
C12 C13 1.364(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.332(13) . ?
C13 O4 1.395(12) . ?
C14 C15 1.384(13) . ?
C14 C19 1.546(13) . ?
C15 C16 1.327(13) . ?
C15 H15 0.9300 . ?
C16 O3 1.395(11) . ?
C17 O3 1.434(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O4 1.394(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.493(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.394(12) . ?
C20 C21 1.415(12) . ?
C21 C22 1.435(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.330(11) . ?
C22 O6 1.364(11) . ?
C23 C24 1.393(12) . ?
C23 C28 1.528(12) . ?
C24 C25 1.403(12) . ?
C24 H24 0.9300 . ?
C25 O5 1.354(10) . ?
C26 O5 1.445(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O6 1.371(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.541(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.353(11) . ?
C29 C30 1.394(11) . ?
C30 C31 1.394(12) . ?
C30 H30 0.9300 . ?
C31 O8 1.352(9) . ?
C31 C32 1.361(11) . ?
C32 C33 1.371(11) . ?
C32 C37 1.530(12) . ?
C33 C34 1.417(12) . ?
C33 H33 0.9300 . ?
C34 O7 1.382(10) . ?
C35 O8 1.462(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O7 1.434(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.478(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.409(11) . ?
C38 C43 1.411(12) . ?
C39 C40 1.381(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(12) . ?
C40 O10 1.375(10) . ?
C41 C42 1.414(12) . ?
C42 C43 1.364(12) . ?
C42 H42 0.9300 . ?
C43 O9 1.350(10) . ?
C44 O9 1.423(11) . ?
C44 C45 1.527(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.496(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.565(16) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O10 1.429(11) . ?
C48 C49 1.458(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O11 1.191(13) . ?
C49 N1 1.355(13) . ?
C50 C51 1.408(13) . ?
C50 N1 1.569(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.475(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.474(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.525(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.524(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 N2 1.465(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O12 1.196(15) . ?
C56 N2 1.375(12) . ?
C56 C57 1.449(14) . ?
C57 O13 1.396(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O13 1.366(15) . ?
C58 C59 1.376(18) . ?
C58 C63 1.384(15) . ?
C59 C60 1.32(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.44(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(13) . ?
C61 C64 1.424(14) . ?
C62 C63 1.410(15) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C61 1.424(14) 4_455 ?
C64 C65 1.577(15) . ?
C64 C65 1.577(15) 4_455 ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?

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
C41 C1 C2 113.4(7) . . ?
C41 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C41 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 118.8(10) . . ?
C7 C2 C1 120.3(10) . . ?
C3 C2 C1 120.9(10) . . ?
C2 C3 C4 119.3(10) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 O2 118.5(10) . . ?
C5 C4 C3 119.4(11) . . ?
O2 C4 C3 121.8(10) . . ?
C6 C5 C4 121.2(10) . . ?
C6 C5 C10 118.2(10) . . ?
C4 C5 C10 120.6(11) . . ?
C5 C6 C7 119.9(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 121.2(9) . . ?
C6 C7 O1 125.7(11) . . ?
C2 C7 O1 113.1(11) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C5 110.5(7) . . ?
C11 C10 H10A 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C16 C11 C12 118.7(10) . . ?
C16 C11 C10 121.8(11) . . ?
C12 C11 C10 119.4(11) . . ?
C13 C12 C11 118.4(11) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 122.6(11) . . ?
C14 C13 O4 117.9(11) . . ?
C12 C13 O4 119.5(11) . . ?
C13 C14 C15 117.4(10) . . ?
C13 C14 C19 121.6(10) . . ?
C15 C14 C19 121.0(10) . . ?
C16 C15 C14 122.2(10) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 120.6(10) . . ?
C15 C16 O3 124.9(11) . . ?
C11 C16 O3 114.5(10) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C14 110.9(7) . . ?
C20 C19 H19A 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C25 C20 C21 118.4(9) . . ?
C25 C20 C19 122.8(9) . . ?
C21 C20 C19 118.8(9) . . ?
C20 C21 C22 118.9(9) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 O6 117.4(10) . . ?
C23 C22 C21 122.2(10) . . ?
O6 C22 C21 120.4(8) . . ?
C22 C23 C24 118.9(9) . . ?
C22 C23 C28 122.6(9) . . ?
C24 C23 C28 118.5(9) . . ?
C23 C24 C25 121.6(9) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
O5 C25 C20 115.4(9) . . ?
O5 C25 C24 124.5(9) . . ?
C20 C25 C24 119.9(9) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 C29 112.5(6) . . ?
C23 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C23 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C34 C29 C30 119.7(8) . . ?
C34 C29 C28 121.6(8) . . ?
C30 C29 C28 118.7(8) . . ?
C29 C30 C31 120.2(8) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
O8 C31 C32 117.5(9) . . ?
O8 C31 C30 122.9(8) . . ?
C32 C31 C30 119.6(8) . . ?
C31 C32 C33 120.9(8) . . ?
C31 C32 C37 120.0(9) . . ?
C33 C32 C37 119.0(8) . . ?
C32 C33 C34 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 O7 116.7(9) . . ?
C29 C34 C33 120.1(9) . . ?
O7 C34 C33 123.1(8) . . ?
O8 C35 H35A 109.5 . . ?
O8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 110.3(6) . . ?
C38 C37 H37 124.8 . . ?
C32 C37 H37 124.8 . . ?
C39 C38 C43 115.0(8) . . ?
C39 C38 C37 121.0(8) . . ?
C43 C38 C37 124.0(8) . . ?
C40 C39 C38 123.2(8) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C41 C40 O10 116.2(9) . . ?
C41 C40 C39 119.6(9) . . ?
O10 C40 C39 124.2(9) . . ?
C40 C41 C42 119.8(9) . . ?
C40 C41 C1 121.7(10) . . ?
C42 C41 C1 118.4(9) . . ?
C43 C42 C41 119.5(9) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
O9 C43 C42 124.1(9) . . ?
O9 C43 C38 113.0(8) . . ?
C42 C43 C38 122.9(9) . . ?
O9 C44 C45 106.9(9) . . ?
O9 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O9 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 114.0(11) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 107.5(11) . . ?
C45 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C48 C49 116.0(9) . . ?
O10 C48 H48A 108.3 . . ?
C49 C48 H48A 108.3 . . ?
O10 C48 H48B 108.3 . . ?
C49 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
O11 C49 N1 121.7(12) . . ?
O11 C49 C48 123.8(12) . . ?
N1 C49 C48 114.5(12) . . ?
C51 C50 N1 109.1(10) . . ?
C51 C50 H50A 109.9 . . ?
N1 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
N1 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C50 C51 C52 119.1(11) . . ?
C50 C51 H51A 107.5 . . ?
C52 C51 H51A 107.5 . . ?
C50 C51 H51B 107.5 . . ?
C52 C51 H51B 107.5 . . ?
H51A C51 H51B 107.0 . . ?
C53 C52 C51 116.7(10) . . ?
C53 C52 H52A 108.1 . . ?
C51 C52 H52A 108.1 . . ?
C53 C52 H52B 108.1 . . ?
C51 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C52 C53 C54 113.1(10) . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C53 109.6(10) . . ?
C55 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
N2 C55 C54 111.9(11) . . ?
N2 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
N2 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O12 C56 N2 110.7(17) . . ?
O12 C56 C57 127.8(16) . . ?
N2 C56 C57 121.1(11) . . ?
O13 C57 C56 108.1(12) . . ?
O13 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
O13 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
O13 C58 C59 125.1(14) . . ?
O13 C58 C63 114.8(13) . . ?
C59 C58 C63 120.0(15) . . ?
C60 C59 C58 120.4(15) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 122.8(14) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 H60 118.6 . . ?
C62 C61 C64 119.8(13) . . ?
C62 C61 C60 116.3(13) . . ?
C64 C61 C60 123.6(12) . . ?
C61 C62 C63 120.7(11) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C62 119.7(12) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C61 C64 C61 109.7(15) . 4_455 ?
C61 C64 C65 114.3(8) . . ?
C61 C64 C65 108.3(7) 4_455 . ?
C61 C64 C65 108.3(7) . 4_455 ?
C61 C64 C65 114.2(8) 4_455 4_455 ?
C65 C64 C65 102.0(13) . 4_455 ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C49 N1 C50 120.6(11) . . ?
C49 N1 H1 119.7 . . ?
C50 N1 H1 119.7 . . ?
C56 N2 C55 126.7(10) . . ?
C56 N2 H2 116.7 . . ?
C55 N2 H2 116.7 . . ?
C7 O1 C8 116.4(10) . . ?
C4 O2 C9 116.1(9) . . ?
C16 O3 C17 117.6(8) . . ?
C18 O4 C13 119.4(9) . . ?
C25 O5 C26 118.2(9) . . ?
C22 O6 C27 118.1(8) . . ?
C34 O7 C36 116.4(7) . . ?
C31 O8 C35 118.3(7) . . ?
C43 O9 C44 119.2(8) . . ?
C40 O10 C48 119.6(8) . . ?
C58 O13 C57 111.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 C1 C2 C7 -91.1(11) . . . . ?
C41 C1 C2 C3 88.9(11) . . . . ?
C7 C2 C3 C4 -2.3(13) . . . . ?
C1 C2 C3 C4 177.6(8) . . . . ?
C2 C3 C4 C5 4.2(13) . . . . ?
C2 C3 C4 O2 178.2(9) . . . . ?
O2 C4 C5 C6 -178.8(8) . . . . ?
C3 C4 C5 C6 -4.5(14) . . . . ?
O2 C4 C5 C10 1.4(14) . . . . ?
C3 C4 C5 C10 175.6(8) . . . . ?
C4 C5 C6 C7 3.0(13) . . . . ?
C10 C5 C6 C7 -177.1(8) . . . . ?
C5 C6 C7 C2 -1.1(13) . . . . ?
C5 C6 C7 O1 179.8(8) . . . . ?
C3 C2 C7 C6 0.8(13) . . . . ?
C1 C2 C7 C6 -179.1(8) . . . . ?
C3 C2 C7 O1 180.0(7) . . . . ?
C1 C2 C7 O1 0.1(11) . . . . ?
C6 C5 C10 C11 89.0(11) . . . . ?
C4 C5 C10 C11 -91.2(12) . . . . ?
C5 C10 C11 C16 -91.2(11) . . . . ?
C5 C10 C11 C12 86.3(11) . . . . ?
C16 C11 C12 C13 0.9(12) . . . . ?
C10 C11 C12 C13 -176.7(8) . . . . ?
C11 C12 C13 C14 -1.0(13) . . . . ?
C11 C12 C13 O4 176.7(7) . . . . ?
C12 C13 C14 C15 -1.2(13) . . . . ?
O4 C13 C14 C15 -179.0(7) . . . . ?
C12 C13 C14 C19 178.8(8) . . . . ?
O4 C13 C14 C19 1.1(12) . . . . ?
C13 C14 C15 C16 3.8(13) . . . . ?
C19 C14 C15 C16 -176.3(8) . . . . ?
C14 C15 C16 C11 -4.0(13) . . . . ?
C14 C15 C16 O3 178.3(8) . . . . ?
C12 C11 C16 C15 1.5(13) . . . . ?
C10 C11 C16 C15 179.0(8) . . . . ?
C12 C11 C16 O3 179.5(7) . . . . ?
C10 C11 C16 O3 -3.0(12) . . . . ?
C13 C14 C19 C20 -91.8(10) . . . . ?
C15 C14 C19 C20 88.3(10) . . . . ?
C14 C19 C20 C25 -87.5(11) . . . . ?
C14 C19 C20 C21 91.3(10) . . . . ?
C25 C20 C21 C22 3.4(11) . . . . ?
C19 C20 C21 C22 -175.4(7) . . . . ?
C20 C21 C22 C23 -1.8(12) . . . . ?
C20 C21 C22 O6 -178.4(7) . . . . ?
O6 C22 C23 C24 177.5(7) . . . . ?
C21 C22 C23 C24 0.9(12) . . . . ?
O6 C22 C23 C28 -1.5(11) . . . . ?
C21 C22 C23 C28 -178.2(7) . . . . ?
C22 C23 C24 C25 -1.6(12) . . . . ?
C28 C23 C24 C25 177.4(7) . . . . ?
C21 C20 C25 O5 -179.9(7) . . . . ?
C19 C20 C25 O5 -1.1(12) . . . . ?
C21 C20 C25 C24 -4.2(12) . . . . ?
C19 C20 C25 C24 174.6(8) . . . . ?
C23 C24 C25 O5 178.6(8) . . . . ?
C23 C24 C25 C20 3.4(12) . . . . ?
C22 C23 C28 C29 -88.9(10) . . . . ?
C24 C23 C28 C29 92.0(9) . . . . ?
C23 C28 C29 C34 -91.9(9) . . . . ?
C23 C28 C29 C30 89.0(9) . . . . ?
C34 C29 C30 C31 4.1(11) . . . . ?
C28 C29 C30 C31 -176.8(7) . . . . ?
C29 C30 C31 O8 174.8(7) . . . . ?
C29 C30 C31 C32 -3.0(12) . . . . ?
O8 C31 C32 C33 -178.0(7) . . . . ?
C30 C31 C32 C33 -0.1(12) . . . . ?
O8 C31 C32 C37 0.2(11) . . . . ?
C30 C31 C32 C37 178.1(7) . . . . ?
C31 C32 C33 C34 2.0(11) . . . . ?
C37 C32 C33 C34 -176.2(7) . . . . ?
C30 C29 C34 O7 -180.0(6) . . . . ?
C28 C29 C34 O7 0.9(10) . . . . ?
C30 C29 C34 C33 -2.1(11) . . . . ?
C28 C29 C34 C33 178.7(7) . . . . ?
C32 C33 C34 C29 -0.9(11) . . . . ?
C32 C33 C34 O7 176.8(7) . . . . ?
C31 C32 C37 C38 -93.1(9) . . . . ?
C33 C32 C37 C38 85.1(9) . . . . ?
C32 C37 C38 C39 87.0(10) . . . . ?
C32 C37 C38 C43 -90.4(10) . . . . ?
C43 C38 C39 C40 0.6(11) . . . . ?
C37 C38 C39 C40 -177.1(7) . . . . ?
C38 C39 C40 C41 -0.2(11) . . . . ?
C38 C39 C40 O10 179.1(7) . . . . ?
O10 C40 C41 C42 -179.7(7) . . . . ?
C39 C40 C41 C42 -0.4(11) . . . . ?
O10 C40 C41 C1 -2.8(11) . . . . ?
C39 C40 C41 C1 176.5(7) . . . . ?
C2 C1 C41 C40 -82.0(11) . . . . ?
C2 C1 C41 C42 95.0(10) . . . . ?
C40 C41 C42 C43 0.5(12) . . . . ?
C1 C41 C42 C43 -176.5(8) . . . . ?
C41 C42 C43 O9 177.8(7) . . . . ?
C41 C42 C43 C38 0.0(12) . . . . ?
C39 C38 C43 O9 -178.6(7) . . . . ?
C37 C38 C43 O9 -1.0(11) . . . . ?
C39 C38 C43 C42 -0.5(11) . . . . ?
C37 C38 C43 C42 177.1(8) . . . . ?
O9 C44 C45 C46 -65.3(13) . . . . ?
C44 C45 C46 C47 176.8(11) . . . . ?
O10 C48 C49 O11 169.2(11) . . . . ?
O10 C48 C49 N1 -12.1(14) . . . . ?
N1 C50 C51 C52 61.9(17) . . . . ?
C50 C51 C52 C53 -176.0(12) . . . . ?
C51 C52 C53 C54 -178.6(10) . . . . ?
C52 C53 C54 C55 172.0(11) . . . . ?
C53 C54 C55 N2 -176.8(10) . . . . ?
O12 C56 C57 O13 178(2) . . . . ?
N2 C56 C57 O13 -9(2) . . . . ?
O13 C58 C59 C60 -180.0(13) . . . . ?
C63 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
C59 C60 C61 C64 -175.3(13) . . . . ?
C64 C61 C62 C63 175.3(10) . . . . ?
C60 C61 C62 C63 1.7(15) . . . . ?
O13 C58 C63 C62 179.9(9) . . . . ?
C59 C58 C63 C62 2.1(16) . . . . ?
C61 C62 C63 C58 -1.8(15) . . . . ?
C62 C61 C64 C61 52.6(8) . . . 4_455 ?
C60 C61 C64 C61 -134.4(13) . . . 4_455 ?
C62 C61 C64 C65 174.4(9) . . . . ?
C60 C61 C64 C65 -12.6(16) . . . . ?
C62 C61 C64 C65 -72.7(14) . . . 4_455 ?
C60 C61 C64 C65 100.3(12) . . . 4_455 ?
O11 C49 N1 C50 -11.1(18) . . . . ?
C48 C49 N1 C50 170.2(10) . . . . ?
C51 C50 N1 C49 -166.4(12) . . . . ?
O12 C56 N2 C55 -14(2) . . . . ?
C57 C56 N2 C55 171.8(14) . . . . ?
C54 C55 N2 C56 -95.8(16) . . . . ?
C6 C7 O1 C8 5.4(13) . . . . ?
C2 C7 O1 C8 -173.7(8) . . . . ?
C5 C4 O2 C9 176.6(11) . . . . ?
C3 C4 O2 C9 2.6(15) . . . . ?
C15 C16 O3 C17 -3.1(12) . . . . ?
C11 C16 O3 C17 179.1(8) . . . . ?
C14 C13 O4 C18 177.8(9) . . . . ?
C12 C13 O4 C18 0.0(13) . . . . ?
C20 C25 O5 C26 -164.4(9) . . . . ?
C24 C25 O5 C26 20.1(13) . . . . ?
C23 C22 O6 C27 -173.6(9) . . . . ?
C21 C22 O6 C27 3.1(12) . . . . ?
C29 C34 O7 C36 -174.8(7) . . . . ?
C33 C34 O7 C36 7.4(10) . . . . ?
C32 C31 O8 C35 -175.4(7) . . . . ?
C30 C31 O8 C35 6.8(11) . . . . ?
C42 C43 O9 C44 4.8(12) . . . . ?
C38 C43 O9 C44 -177.1(8) . . . . ?
C45 C44 O9 C43 -178.1(9) . . . . ?
C41 C40 O10 C48 172.0(7) . . . . ?
C39 C40 O10 C48 -7.4(11) . . . . ?
C49 C48 O10 C40 -69.9(12) . . . . ?
C59 C58 O13 C57 -0.7(17) . . . . ?
C63 C58 O13 C57 -178.4(10) . . . . ?
C56 C57 O13 C58 -175.6(12) . . . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1565614'
_audit_update_record             
;
2017-07-29 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H124 N2 O22'
_chemical_formula_sum            'C104 H124 N2 O22'
_chemical_formula_weight         1754.04

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                   12.413(2)
_cell_length_b                   22.404(3)
_cell_length_c                   22.568(3)
_cell_angle_alpha                62.389(4)
_cell_angle_beta                 77.747(4)
_cell_angle_gamma                81.705(4)
_cell_volume                     5426.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94446
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.027
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             20551
_reflns_number_gt                10261
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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/[σ²(Fo²)+(0.1399P)²+57.4886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20551
_refine_ls_number_parameters     1172
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.3110
_refine_ls_R_factor_gt           0.2000
_refine_ls_wR_factor_ref         0.4712
_refine_ls_wR_factor_gt          0.4349
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.2449(6) 0.0266(4) 0.6035(4) 0.0305(19) Uani 1 1 d . . . . .
H1A H 0.2525 0.0058 0.6510 0.037 Uiso 1 1 calc R U . . .
H1B H 0.2386 -0.0093 0.5920 0.037 Uiso 1 1 calc R U . . .
C2 C 0.1382(6) 0.0720(4) 0.5940(4) 0.0275(18) Uani 1 1 d . . . . .
C3 C 0.1028(7) 0.1065(4) 0.6332(4) 0.0306(19) Uani 1 1 d . . . . .
C4 C 0.0062(7) 0.1484(4) 0.6232(4) 0.033(2) Uani 1 1 d . . . . .
H4 H -0.0195 0.1690 0.6515 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0521(6) 0.1603(4) 0.5727(4) 0.0278(19) Uani 1 1 d . . . . .
C6 C -0.0158(6) 0.1242(4) 0.5346(4) 0.0254(18) Uani 1 1 d . . . . .
C7 C 0.0782(7) 0.0818(4) 0.5442(4) 0.0260(18) Uani 1 1 d . . . . .
H7 H 0.1017 0.0597 0.5173 0.031 Uiso 1 1 calc R U . . .
C8 C -0.1510(6) 0.2083(4) 0.5607(4) 0.0288(19) Uani 1 1 d . . . . .
H8A H -0.1903 0.2064 0.6035 0.035 Uiso 1 1 calc R U . . .
H8B H -0.2005 0.1955 0.5411 0.035 Uiso 1 1 calc R U . . .
C9 C -0.1159(6) 0.2801(4) 0.5127(4) 0.0265(19) Uani 1 1 d . . . . .
C10 C -0.0859(7) 0.3210(4) 0.5375(5) 0.033(2) Uani 1 1 d . . . . .
C11 C -0.0481(7) 0.3850(4) 0.4929(4) 0.032(2) Uani 1 1 d . . . . .
H11 H -0.0295 0.4122 0.5099 0.038 Uiso 1 1 calc R U . . .
C12 C -0.0382(6) 0.4081(4) 0.4243(5) 0.037(2) Uani 1 1 d . . . . .
C13 C -0.0693(7) 0.3674(4) 0.3993(5) 0.037(2) Uani 1 1 d . . . . .
C14 C -0.1049(7) 0.3039(4) 0.4452(5) 0.037(2) Uani 1 1 d . . . . .
H14 H -0.1222 0.2762 0.4283 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0090(7) 0.4780(4) 0.3758(5) 0.039(2) Uani 1 1 d . . . . .
H15A H -0.0272 0.4991 0.3362 0.047 Uiso 1 1 calc R U . . .
H15B H -0.0062 0.5067 0.3985 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1322(7) 0.4716(4) 0.3536(5) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.2076(8) 0.4763(4) 0.3896(5) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.3213(8) 0.4715(4) 0.3682(5) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.3704 0.4768 0.3910 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3610(7) 0.4586(4) 0.3119(4) 0.035(2) Uani 1 1 d . . . . .
C20 C 0.2870(8) 0.4529(5) 0.2776(4) 0.047(3) Uani 1 1 d . . . . .
C21 C 0.1724(7) 0.4611(5) 0.2977(5) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.1235 0.4593 0.2727 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4869(8) 0.4511(5) 0.2912(5) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.5039 0.4642 0.2429 0.065 Uiso 1 1 calc R U . . .
H22B H 0.5227 0.4814 0.2997 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5311(7) 0.3821(5) 0.3281(5) 0.038(2) Uani 1 1 d . . . . .
C24 C 0.5709(6) 0.3600(4) 0.3880(4) 0.032(2) Uani 1 1 d . . . . .
C25 C 0.6100(6) 0.2923(4) 0.4228(5) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.6382 0.2790 0.4624 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6072(6) 0.2449(5) 0.3993(5) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.5697(8) 0.2663(5) 0.3382(5) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.5330(7) 0.3347(5) 0.3039(5) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.5088 0.3489 0.2630 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6409(7) 0.1725(4) 0.4402(4) 0.034(2) Uani 1 1 d . . . . .
H29A H 0.6916 0.1694 0.4689 0.040 Uiso 1 1 calc R U . . .
H29B H 0.6787 0.1534 0.4101 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5395(7) 0.1323(4) 0.4843(5) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.5033(6) 0.1252(4) 0.5504(4) 0.0265(18) Uani 1 1 d . . . . .
C32 C 0.4074(7) 0.0919(4) 0.5877(4) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.3822 0.0885 0.6310 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3470(7) 0.0631(4) 0.5616(4) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.3862(7) 0.0690(4) 0.4976(5) 0.032(2) Uani 1 1 d . . . . .
C35 C 0.4824(7) 0.1023(4) 0.4596(5) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.5086 0.1044 0.4170 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2416(10) -0.0294(6) 0.3135(6) 0.063(3) Uani 1 1 d . . . . .
H36A H 0.2348 -0.0746 0.3492 0.094 Uiso 1 1 calc R U . . .
H36B H 0.2705 -0.0307 0.2711 0.094 Uiso 1 1 calc R U . . .
H36C H 0.1703 -0.0060 0.3111 0.094 Uiso 1 1 calc R U . . .
C37 C 0.3185(9) 0.0067(5) 0.3277(4) 0.047(2) Uani 1 1 d . . . . .
H37A H 0.3233 0.0526 0.2919 0.056 Uiso 1 1 calc R U . . .
H37B H 0.3916 -0.0154 0.3266 0.056 Uiso 1 1 calc R U . . .
C38 C 0.2830(7) 0.0083(4) 0.3951(4) 0.034(2) Uani 1 1 d . . . . .
H38A H 0.2107 0.0315 0.3957 0.040 Uiso 1 1 calc R U . . .
H38B H 0.2763 -0.0375 0.4307 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3611(7) 0.0426(4) 0.4095(4) 0.035(2) Uani 1 1 d . . . . .
H39A H 0.4337 0.0200 0.4086 0.042 Uiso 1 1 calc R U . . .
H39B H 0.3669 0.0889 0.3746 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5217(8) 0.1615(5) 0.6325(5) 0.041(2) Uani 1 1 d . . . . .
H40A H 0.5809 0.1704 0.6488 0.049 Uiso 1 1 calc R U . . .
H40B H 0.4922 0.1189 0.6669 0.049 Uiso 1 1 calc R U . . .
C41 C 0.4318(8) 0.2165(5) 0.6245(5) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.3353(7) 0.3117(5) 0.5422(5) 0.041(2) Uani 1 1 d . . . . .
H42A H 0.3677 0.3519 0.5049 0.050 Uiso 1 1 calc R U . . .
H42B H 0.3063 0.3218 0.5801 0.050 Uiso 1 1 calc R U . . .
C43 C 0.2410(8) 0.2937(5) 0.5211(5) 0.047(2) Uani 1 1 d . . . . .
H43A H 0.1869 0.3314 0.5081 0.056 Uiso 1 1 calc R U . . .
H43B H 0.2051 0.2553 0.5592 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2830(9) 0.2767(6) 0.4617(6) 0.059(3) Uani 1 1 d . . . . .
H44A H 0.3266 0.3132 0.4261 0.070 Uiso 1 1 calc R U . . .
H44B H 0.3316 0.2364 0.4767 0.070 Uiso 1 1 calc R U . . .
C45 C 0.1971(9) 0.2658(6) 0.4333(5) 0.056(3) Uani 1 1 d . . . . .
H45A H 0.1511 0.3070 0.4159 0.067 Uiso 1 1 calc R U . . .
H45B H 0.1509 0.2311 0.4695 0.067 Uiso 1 1 calc R U . . .
C46 C 0.2389(9) 0.2448(5) 0.3765(5) 0.053(3) Uani 1 1 d . . . . .
H46A H 0.2929 0.2760 0.3428 0.064 Uiso 1 1 calc R U . . .
H46B H 0.2755 0.2003 0.3950 0.064 Uiso 1 1 calc R U . . .
C47 C 0.1468(11) 0.2439(8) 0.3423(7) 0.084(4) Uani 1 1 d . . . . .
H47A H 0.0914 0.2137 0.3757 0.101 Uiso 1 1 calc R U . . .
H47B H 0.1119 0.2887 0.3217 0.101 Uiso 1 1 calc R U . . .
C48 C 0.1318(11) 0.2052(6) 0.2611(5) 0.064(3) Uani 1 1 d . . . . .
C49 C 0.1882(8) 0.1792(6) 0.2103(5) 0.053(3) Uani 1 1 d . . . . .
H49A H 0.1795 0.1311 0.2295 0.064 Uiso 1 1 calc R U . . .
H49B H 0.1547 0.2016 0.1697 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3671(8) 0.1767(5) 0.1431(5) 0.040(2) Uani 1 1 d . . . . .
C51 C 0.3590(8) 0.1175(5) 0.1403(5) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.3071 0.0874 0.1721 0.051 Uiso 1 1 calc R U . . .
C52 C 0.4246(8) 0.1015(5) 0.0925(5) 0.044(2) Uani 1 1 d . . . . .
C53 C 0.5013(8) 0.1505(6) 0.0447(5) 0.058(3) Uani 1 1 d . . . . .
C54 C 0.5072(8) 0.2080(5) 0.0473(5) 0.050(3) Uani 1 1 d . . . . .
H54 H 0.5581 0.2388 0.0155 0.061 Uiso 1 1 calc R U . . .
C55 C 0.4411(8) 0.2225(5) 0.0949(5) 0.050(3) Uani 1 1 d . . . . .
C56 C 0.4462(10) 0.2919(5) 0.0934(6) 0.069(4) Uani 1 1 d . . . . .
H56A H 0.4276 0.2874 0.1392 0.082 Uiso 1 1 calc R U . . .
H56B H 0.5206 0.3072 0.0751 0.082 Uiso 1 1 calc R U . . .
C57 C 0.3659(9) 0.3437(5) 0.0499(5) 0.045(3) Uani 1 1 d . . . . .
C58 C 0.2582(11) 0.3529(5) 0.0773(6) 0.061(3) Uani 1 1 d . . . . .
H58 H 0.2342 0.3275 0.1234 0.073 Uiso 1 1 calc R U . . .
C59 C 0.1842(11) 0.3997(6) 0.0373(6) 0.063(3) Uani 1 1 d . . . . .
C60 C 0.2182(11) 0.4376(5) -0.0311(6) 0.059(3) Uani 1 1 d . . . . .
C61 C 0.3267(12) 0.4272(6) -0.0601(6) 0.069(4) Uani 1 1 d . . . . .
H61 H 0.3498 0.4522 -0.1064 0.083 Uiso 1 1 calc R U . . .
C62 C 0.4016(10) 0.3794(6) -0.0199(7) 0.071(4) Uani 1 1 d . . . . .
C63 C 0.1414(11) 0.4883(5) -0.0767(6) 0.068(4) Uani 1 1 d . . . . .
H63A H 0.0924 0.5101 -0.0520 0.082 Uiso 1 1 calc R U . . .
H63B H 0.1847 0.5228 -0.1153 0.082 Uiso 1 1 calc R U . . .
C64 C 0.0731(10) 0.4575(5) -0.1020(5) 0.051(3) Uani 1 1 d . . . . .
C65 C -0.0260(10) 0.4320(7) -0.0663(6) 0.075(4) Uani 1 1 d . . . . .
H65 H -0.0543 0.4360 -0.0266 0.090 Uiso 1 1 calc R U . . .
C66 C -0.0878(10) 0.3994(8) -0.0883(7) 0.078(4) Uani 1 1 d . . . . .
C67 C -0.0481(9) 0.3955(6) -0.1487(6) 0.063(3) Uani 1 1 d . . . . .
C68 C 0.0496(9) 0.4234(5) -0.1857(5) 0.050(3) Uani 1 1 d . . . . .
H68 H 0.0754 0.4222 -0.2270 0.061 Uiso 1 1 calc R U . . .
C69 C 0.1112(9) 0.4535(5) -0.1636(5) 0.049(3) Uani 1 1 d . . . . .
C70 C -0.1098(10) 0.3572(8) -0.1703(7) 0.088(5) Uani 1 1 d . . . . .
H70A H -0.1067 0.3805 -0.2190 0.105 Uiso 1 1 calc R U . . .
H70B H -0.1867 0.3555 -0.1491 0.105 Uiso 1 1 calc R U . . .
C71 C -0.0575(10) 0.2838(7) -0.1492(6) 0.071(4) Uani 1 1 d . . . . .
C72 C -0.0946(14) 0.2351(11) -0.0882(7) 0.118(7) Uani 1 1 d . . . . .
H72 H -0.1498 0.2455 -0.0589 0.141 Uiso 1 1 calc R U . . .
C73 C -0.0508(16) 0.1680(12) -0.0678(7) 0.130(10) Uani 1 1 d . . . . .
C74 C 0.0348(19) 0.1548(8) -0.1075(7) 0.114(7) Uani 1 1 d . . . . .
C75 C 0.0787(13) 0.2054(6) -0.1687(6) 0.082(4) Uani 1 1 d . . . . .
H75 H 0.1397 0.1958 -0.1955 0.098 Uiso 1 1 calc R U . . .
C76 C 0.0313(10) 0.2715(6) -0.1907(5) 0.056(3) Uani 1 1 d . . . . .
C77 C 0.101(2) 0.0799(7) -0.0852(8) 0.190(14) Uani 1 1 d . . . . .
H77A H 0.0475 0.0453 -0.0599 0.227 Uiso 1 1 calc R U . . .
H77B H 0.1357 0.0755 -0.1258 0.227 Uiso 1 1 calc R U . . .
C78 C 0.1882(14) 0.0683(6) -0.0421(6) 0.0777(17) Uani 1 1 d . U . . .
C79 C 0.1520(13) 0.0442(5) 0.0292(5) 0.0781(17) Uani 1 1 d . U . . .
H79 H 0.0781 0.0356 0.0475 0.094 Uiso 1 1 calc R U . . .
C80 C 0.2274(14) 0.0334(6) 0.0712(6) 0.0778(17) Uani 1 1 d . U . . .
C81 C 0.3348(14) 0.0454(6) 0.0458(6) 0.0779(17) Uani 1 1 d . U . . .
C82 C 0.3706(13) 0.0694(5) -0.0244(6) 0.0782(17) Uani 1 1 d . U . . .
H82 H 0.4450 0.0765 -0.0422 0.094 Uiso 1 1 calc R U . . .
C83 C 0.2983(14) 0.0822(6) -0.0660(6) 0.0783(17) Uani 1 1 d . U . . .
C84 C 0.4144(11) 0.0368(5) 0.0896(5) 0.060(3) Uani 1 1 d . . . . .
H84A H 0.4861 0.0220 0.0723 0.072 Uiso 1 1 calc R U . . .
H84B H 0.3905 0.0022 0.1350 0.072 Uiso 1 1 calc R U . . .
C85 C 0.6122(11) 0.1810(6) -0.0647(5) 0.069(3) Uani 1 1 d . . . . .
H85A H 0.6584 0.2091 -0.0594 0.083 Uiso 1 1 calc R U . . .
H85B H 0.5517 0.2093 -0.0866 0.083 Uiso 1 1 calc R U . . .
C86 C 0.6794(11) 0.1489(7) -0.1080(6) 0.085(4) Uani 1 1 d . . . . .
H86A H 0.7436 0.1244 -0.0878 0.102 Uiso 1 1 calc R U . . .
H86B H 0.6352 0.1165 -0.1079 0.102 Uiso 1 1 calc R U . . .
C87 C 0.7165(11) 0.1980(7) -0.1788(6) 0.072(4) Uani 1 1 d . . . . .
H87A H 0.7574 0.2316 -0.1786 0.086 Uiso 1 1 calc R U . . .
H87B H 0.6520 0.2209 -0.1995 0.086 Uiso 1 1 calc R U . . .
C88 C 0.7876(13) 0.1681(8) -0.2221(7) 0.108(6) Uani 1 1 d . . . . .
H88A H 0.8551 0.1490 -0.2047 0.161 Uiso 1 1 calc R U . . .
H88B H 0.8039 0.2027 -0.2678 0.161 Uiso 1 1 calc R U . . .
H88C H 0.7492 0.1335 -0.2215 0.161 Uiso 1 1 calc R U . . .
C89 C 0.0865(14) 0.0031(10) 0.1682(7) 0.121(6) Uani 1 1 d . . . . .
H89A H 0.0546 0.0395 0.1786 0.181 Uiso 1 1 calc R U . . .
H89B H 0.0805 -0.0387 0.2091 0.181 Uiso 1 1 calc R U . . .
H89C H 0.0479 0.0010 0.1366 0.181 Uiso 1 1 calc R U . . .
C90 C 0.4265(16) 0.1466(8) -0.1672(8) 0.123(6) Uani 1 1 d . . . . .
H90A H 0.4230 0.1780 -0.1489 0.185 Uiso 1 1 calc R U . . .
H90B H 0.4325 0.1708 -0.2157 0.185 Uiso 1 1 calc R U . . .
H90C H 0.4898 0.1160 -0.1558 0.185 Uiso 1 1 calc R U . . .
C91 C -0.1596(14) 0.1291(14) 0.0409(10) 0.204(15) Uani 1 1 d . . . . .
H91A H -0.1307 0.1641 0.0452 0.306 Uiso 1 1 calc R U . . .
H91B H -0.1708 0.0904 0.0844 0.306 Uiso 1 1 calc R U . . .
H91C H -0.2287 0.1449 0.0247 0.306 Uiso 1 1 calc R U . . .
C92 C 0.1769(9) 0.3146(6) -0.2864(6) 0.070(3) Uani 1 1 d . . . . .
H92A H 0.2293 0.2973 -0.2557 0.105 Uiso 1 1 calc R U . . .
H92B H 0.1991 0.3574 -0.3229 0.105 Uiso 1 1 calc R U . . .
H92C H 0.1741 0.2836 -0.3043 0.105 Uiso 1 1 calc R U . . .
C93 C -0.2235(19) 0.3776(17) 0.0082(12) 0.237(17) Uani 1 1 d . . . . .
H93A H -0.2247 0.3332 0.0456 0.356 Uiso 1 1 calc R U . . .
H93B H -0.2961 0.3991 0.0085 0.356 Uiso 1 1 calc R U . . .
H93C H -0.1730 0.4037 0.0121 0.356 Uiso 1 1 calc R U . . .
C94 C 0.2494(10) 0.4766(7) -0.2607(6) 0.074(4) Uani 1 1 d . . . . .
H94A H 0.2798 0.4318 -0.2511 0.111 Uiso 1 1 calc R U . . .
H94B H 0.3055 0.5083 -0.2876 0.111 Uiso 1 1 calc R U . . .
H94C H 0.1894 0.4868 -0.2852 0.111 Uiso 1 1 calc R U . . .
C95 C 0.0353(13) 0.3622(8) 0.1295(7) 0.110(6) Uani 1 1 d . . . . .
H95A H 0.0479 0.3170 0.1341 0.166 Uiso 1 1 calc R U . . .
H95B H -0.0424 0.3714 0.1402 0.166 Uiso 1 1 calc R U . . .
H95C H 0.0733 0.3666 0.1599 0.166 Uiso 1 1 calc R U . . .
C96 C 0.5439(14) 0.4012(12) -0.1193(10) 0.204(14) Uani 1 1 d . . . . .
H96A H 0.5885 0.3685 -0.1314 0.306 Uiso 1 1 calc R U . . .
H96B H 0.5869 0.4390 -0.1322 0.306 Uiso 1 1 calc R U . . .
H96C H 0.4813 0.4162 -0.1423 0.306 Uiso 1 1 calc R U . . .
C97 C 0.1396(10) 0.1331(6) 0.7179(5) 0.061(3) Uani 1 1 d . . . . .
H97A H 0.1420 0.1802 0.6867 0.091 Uiso 1 1 calc R U . . .
H97B H 0.1917 0.1217 0.7479 0.091 Uiso 1 1 calc R U . . .
H97C H 0.0667 0.1236 0.7438 0.091 Uiso 1 1 calc R U . . .
C98 C -0.0573(9) 0.0976(6) 0.4514(5) 0.058(3) Uani 1 1 d . . . . .
H98A H 0.0125 0.1079 0.4217 0.087 Uiso 1 1 calc R U . . .
H98B H -0.1146 0.1063 0.4253 0.087 Uiso 1 1 calc R U . . .
H98C H -0.0554 0.0510 0.4839 0.087 Uiso 1 1 calc R U . . .
C99 C -0.0678(11) 0.3341(6) 0.6348(6) 0.073(4) Uani 1 1 d . . . . .
H99A H 0.0084 0.3442 0.6175 0.109 Uiso 1 1 calc R U . . .
H99B H -0.0781 0.3095 0.6834 0.109 Uiso 1 1 calc R U . . .
H99C H -0.1128 0.3753 0.6219 0.109 Uiso 1 1 calc R U . . .
C100 C -0.1132(9) 0.3611(6) 0.3038(6) 0.058(3) Uani 1 1 d . . . . .
H10A H -0.1877 0.3532 0.3275 0.087 Uiso 1 1 calc R U . . .
H10B H -0.0743 0.3189 0.3102 0.087 Uiso 1 1 calc R U . . .
H10C H -0.1140 0.3892 0.2563 0.087 Uiso 1 1 calc R U . . .
C101 C 0.2401(9) 0.4951(5) 0.4813(6) 0.052(3) Uani 1 1 d . . . . .
H10D H 0.2960 0.4591 0.4912 0.078 Uiso 1 1 calc R U . . .
H10E H 0.2008 0.4950 0.5229 0.078 Uiso 1 1 calc R U . . .
H10F H 0.2740 0.5374 0.4532 0.078 Uiso 1 1 calc R U . . .
C102 C 0.2554(12) 0.4352(9) 0.1835(7) 0.103(5) Uani 1 1 d . . . . .
H10G H 0.2008 0.4033 0.2132 0.155 Uiso 1 1 calc R U . . .
H10H H 0.2957 0.4210 0.1504 0.155 Uiso 1 1 calc R U . . .
H10I H 0.2196 0.4788 0.1608 0.155 Uiso 1 1 calc R U . . .
C103 C 0.6193(9) 0.3915(5) 0.4667(6) 0.053(3) Uani 1 1 d . . . . .
H10J H 0.5814 0.3555 0.5057 0.079 Uiso 1 1 calc R U . . .
H10K H 0.6145 0.4304 0.4749 0.079 Uiso 1 1 calc R U . . .
H10L H 0.6954 0.3775 0.4584 0.079 Uiso 1 1 calc R U . . .
C104 C 0.5310(13) 0.2398(8) 0.2527(7) 0.103(5) Uani 1 1 d . . . . .
H10M H 0.4543 0.2543 0.2570 0.154 Uiso 1 1 calc R U . . .
H10N H 0.5401 0.2018 0.2428 0.154 Uiso 1 1 calc R U . . .
H10O H 0.5729 0.2760 0.2166 0.154 Uiso 1 1 calc R U . . .
N1 N 0.4198(6) 0.2585(4) 0.5612(4) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.4657 0.2535 0.5292 0.055 Uiso 1 1 calc R U . . .
N2 N 0.1938(9) 0.2204(5) 0.2886(5) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.2641 0.2175 0.2768 0.088 Uiso 1 1 calc R U . . .
O1 O 0.5702(5) 0.4080(3) 0.4098(3) 0.0449(16) Uani 1 1 d . . . . .
O2 O 0.5700(6) 0.2204(4) 0.3158(3) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.1640(5) 0.4859(3) 0.4463(4) 0.0507(17) Uani 1 1 d . . . . .
O4 O 0.3321(6) 0.4389(4) 0.2233(3) 0.065(2) Uani 1 1 d . . . . .
O5 O -0.0980(6) 0.2951(3) 0.6081(3) 0.0464(17) Uani 1 1 d . . . . .
O6 O -0.0590(5) 0.3943(3) 0.3297(3) 0.0498(17) Uani 1 1 d . . . . .
O7 O 0.1669(6) 0.0941(3) 0.6809(3) 0.0493(18) Uani 1 1 d . . . . .
O8 O -0.0786(5) 0.1383(3) 0.4854(3) 0.0405(15) Uani 1 1 d . . . . .
O9 O 0.3247(4) 0.0418(3) 0.4737(3) 0.0380(15) Uani 1 1 d . . . . .
O10 O 0.5662(5) 0.1549(3) 0.5728(3) 0.0348(14) Uani 1 1 d . . . . .
O11 O 0.3774(7) 0.2203(4) 0.6745(4) 0.064(2) Uani 1 1 d . . . . .
O12 O 0.0285(8) 0.2061(6) 0.2761(5) 0.101(3) Uani 1 1 d . . . . .
O13 O 0.3017(6) 0.1921(3) 0.1938(3) 0.0529(18) Uani 1 1 d . . . . .
O14 O 0.5704(8) 0.1300(4) -0.0005(4) 0.099(3) Uani 1 1 d . . . . .
O15 O 0.0751(9) 0.4084(5) 0.0620(5) 0.093(3) Uani 1 1 d . . . . .
O16 O 0.5051(8) 0.3698(5) -0.0444(5) 0.115(4) Uani 1 1 d . . . . .
O17 O -0.1887(8) 0.3726(8) -0.0538(5) 0.141(5) Uani 1 1 d . . . . .
O18 O 0.2106(7) 0.4810(4) -0.1996(4) 0.070(2) Uani 1 1 d . . . . .
O19 O -0.0808(12) 0.1104(8) -0.0074(6) 0.171(7) Uani 1 1 d . . . . .
O20 O 0.0692(7) 0.3230(4) -0.2507(3) 0.063(2) Uani 1 1 d . . . . .
O21 O 0.1952(8) 0.0135(5) 0.1404(4) 0.084(3) Uani 1 1 d . . . . .
O22 O 0.3282(12) 0.1094(5) -0.1394(5) 0.114(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C33 1.499(12) . ?
C1 C2 1.538(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.394(11) . ?
C2 C3 1.395(11) . ?
C3 O7 1.376(10) . ?
C3 C4 1.402(12) . ?
C4 C5 1.382(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(11) . ?
C5 C8 1.493(11) . ?
C6 C7 1.381(10) . ?
C6 O8 1.383(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.528(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.345(12) . ?
C9 C10 1.398(11) . ?
C10 C11 1.394(12) . ?
C10 O5 1.401(10) . ?
C11 C12 1.370(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(13) . ?
C12 C15 1.548(12) . ?
C13 O6 1.382(11) . ?
C13 C14 1.382(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.513(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.368(13) . ?
C16 C17 1.405(12) . ?
C17 O3 1.379(12) . ?
C17 C18 1.397(13) . ?
C18 C19 1.404(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(12) . ?
C19 C22 1.542(13) . ?
C20 O4 1.388(12) . ?
C20 C21 1.411(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.464(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.380(12) . ?
C23 C28 1.397(14) . ?
C24 O1 1.374(10) . ?
C24 C25 1.413(12) . ?
C25 C26 1.397(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(12) . ?
C26 C29 1.497(12) . ?
C27 O2 1.339(11) . ?
C27 C28 1.414(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.532(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.384(11) . ?
C30 C31 1.404(12) . ?
C31 C32 1.389(12) . ?
C31 O10 1.391(9) . ?
C32 C33 1.415(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(12) . ?
C34 O9 1.362(9) . ?
C34 C35 1.396(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.503(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.508(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.489(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O9 1.417(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O10 1.410(10) . ?
C40 C41 1.508(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O11 1.218(11) . ?
C41 N1 1.325(12) . ?
C42 N1 1.435(11) . ?
C42 C43 1.520(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.525(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.457(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.529(13) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.516(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N2 1.512(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N2 1.253(13) . ?
C48 O12 1.254(14) . ?
C48 C49 1.518(15) . ?
C49 O13 1.415(12) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.375(13) . ?
C50 C55 1.376(13) . ?
C50 O13 1.407(11) . ?
C51 C52 1.363(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.430(14) . ?
C52 C84 1.505(14) . ?
C53 C54 1.330(15) . ?
C53 O14 1.391(12) . ?
C54 C55 1.344(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.548(15) . ?
C56 C57 1.526(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.379(15) . ?
C57 C62 1.398(15) . ?
C58 C59 1.397(15) . ?
C58 H58 0.9300 . ?
C59 O15 1.373(15) . ?
C59 C60 1.378(16) . ?
C60 C61 1.404(17) . ?
C60 C63 1.509(15) . ?
C61 C62 1.416(15) . ?
C61 H61 0.9300 . ?
C62 O16 1.316(15) . ?
C63 C64 1.503(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.358(16) . ?
C64 C69 1.411(13) . ?
C65 C66 1.423(19) . ?
C65 H65 0.9300 . ?
C66 O17 1.381(16) . ?
C66 C67 1.386(16) . ?
C67 C68 1.365(15) . ?
C67 C70 1.514(18) . ?
C68 C69 1.382(14) . ?
C68 H68 0.9300 . ?
C69 O18 1.376(13) . ?
C70 C71 1.57(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.334(18) . ?
C71 C76 1.373(17) . ?
C72 C73 1.41(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.33(3) . ?
C73 O19 1.397(17) . ?
C74 C75 1.378(18) . ?
C74 C77 1.65(3) . ?
C75 C76 1.407(17) . ?
C75 H75 0.9300 . ?
C76 O20 1.351(12) . ?
C77 C78 1.53(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C83 1.382(19) . ?
C78 C79 1.427(16) . ?
C79 C80 1.390(17) . ?
C79 H79 0.9300 . ?
C80 C81 1.347(19) . ?
C80 O21 1.392(14) . ?
C81 C82 1.407(16) . ?
C81 C84 1.474(16) . ?
C82 C83 1.343(17) . ?
C82 H82 0.9300 . ?
C83 O22 1.456(14) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 O14 1.411(13) . ?
C85 C86 1.517(16) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.477(16) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.499(16) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 O21 1.366(17) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 O22 1.436(19) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 O19 1.47(3) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 O20 1.443(13) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 O17 1.42(2) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 O18 1.404(13) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 O15 1.416(15) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 O16 1.49(2) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 O7 1.429(11) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 O8 1.408(11) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 O5 1.396(12) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 O6 1.435(12) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 O3 1.444(11) . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 O4 1.476(14) . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 O1 1.409(11) . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C104 O2 1.452(13) . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?

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
C33 C1 C2 113.9(6) . . ?
C33 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C33 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 118.9(7) . . ?
C7 C2 C1 120.9(7) . . ?
C3 C2 C1 120.1(7) . . ?
O7 C3 C2 115.3(7) . . ?
O7 C3 C4 125.3(7) . . ?
C2 C3 C4 119.5(7) . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.2(7) . . ?
C4 C5 C8 120.9(7) . . ?
C6 C5 C8 121.8(7) . . ?
C7 C6 O8 124.5(7) . . ?
C7 C6 C5 121.5(7) . . ?
O8 C6 C5 113.9(6) . . ?
C6 C7 C2 120.6(7) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C5 C8 C9 110.2(6) . . ?
C5 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C5 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C14 C9 C10 117.9(8) . . ?
C14 C9 C8 120.9(7) . . ?
C10 C9 C8 121.0(8) . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 O5 122.8(7) . . ?
C9 C10 O5 116.8(7) . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.2(8) . . ?
C11 C12 C15 119.4(8) . . ?
C13 C12 C15 121.3(8) . . ?
O6 C13 C14 125.3(8) . . ?
O6 C13 C12 116.2(8) . . ?
C14 C13 C12 118.5(9) . . ?
C9 C14 C13 123.4(8) . . ?
C9 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C12 111.2(7) . . ?
C16 C15 H15A 109.4 . . ?
C12 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C12 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C21 C16 C17 118.6(9) . . ?
C21 C16 C15 120.2(8) . . ?
C17 C16 C15 121.2(9) . . ?
O3 C17 C18 122.2(8) . . ?
O3 C17 C16 117.0(8) . . ?
C18 C17 C16 120.8(10) . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 C22 122.4(9) . . ?
C18 C19 C22 118.3(8) . . ?
C19 C20 O4 116.1(9) . . ?
C19 C20 C21 120.5(9) . . ?
O4 C20 C21 123.5(9) . . ?
C16 C21 C20 121.0(9) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C19 112.3(8) . . ?
C23 C22 H22A 109.1 . . ?
C19 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C28 116.8(9) . . ?
C24 C23 C22 122.9(9) . . ?
C28 C23 C22 120.3(9) . . ?
O1 C24 C23 115.5(8) . . ?
O1 C24 C25 123.6(8) . . ?
C23 C24 C25 120.8(8) . . ?
C26 C25 C24 121.6(8) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 C25 118.6(9) . . ?
C27 C26 C29 121.1(8) . . ?
C25 C26 C29 120.3(8) . . ?
O2 C27 C26 117.6(9) . . ?
O2 C27 C28 124.1(8) . . ?
C26 C27 C28 118.3(9) . . ?
C23 C28 C27 123.8(9) . . ?
C23 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C26 C29 C30 110.5(7) . . ?
C26 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C26 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C35 C30 C31 118.9(8) . . ?
C35 C30 C29 120.6(8) . . ?
C31 C30 C29 120.5(7) . . ?
C32 C31 O10 124.8(8) . . ?
C32 C31 C30 119.2(7) . . ?
O10 C31 C30 116.0(7) . . ?
C31 C32 C33 121.8(8) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 117.8(8) . . ?
C34 C33 C1 121.6(7) . . ?
C32 C33 C1 120.5(8) . . ?
O9 C34 C33 116.2(8) . . ?
O9 C34 C35 122.9(8) . . ?
C33 C34 C35 120.9(8) . . ?
C30 C35 C34 121.2(9) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C37 C38 113.5(9) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 113.2(8) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
O9 C39 C38 110.8(7) . . ?
O9 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
O9 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O10 C40 C41 114.8(7) . . ?
O10 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
O10 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
O11 C41 N1 124.8(10) . . ?
O11 C41 C40 119.9(9) . . ?
N1 C41 C40 115.3(9) . . ?
N1 C42 C43 112.7(8) . . ?
N1 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
N1 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 110.9(8) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 114.9(9) . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 C46 115.1(9) . . ?
C44 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 112.5(9) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
N2 C47 C46 109.4(10) . . ?
N2 C47 H47A 109.8 . . ?
C46 C47 H47A 109.8 . . ?
N2 C47 H47B 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
N2 C48 O12 124.3(12) . . ?
N2 C48 C49 116.4(12) . . ?
O12 C48 C49 119.2(10) . . ?
O13 C49 C48 109.1(9) . . ?
O13 C49 H49A 109.9 . . ?
C48 C49 H49A 109.9 . . ?
O13 C49 H49B 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C51 C50 C55 119.4(10) . . ?
C51 C50 O13 122.0(8) . . ?
C55 C50 O13 118.7(9) . . ?
C52 C51 C50 122.1(9) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C53 115.9(9) . . ?
C51 C52 C84 121.7(9) . . ?
C53 C52 C84 122.4(9) . . ?
C54 C53 O14 125.0(11) . . ?
C54 C53 C52 121.4(9) . . ?
O14 C53 C52 113.5(11) . . ?
C53 C54 C55 121.4(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C50 119.8(10) . . ?
C54 C55 C56 119.5(10) . . ?
C50 C55 C56 120.6(10) . . ?
C57 C56 C55 110.6(8) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C62 119.8(10) . . ?
C58 C57 C56 121.5(10) . . ?
C62 C57 C56 118.6(11) . . ?
C57 C58 C59 121.5(11) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
O15 C59 C60 116.6(10) . . ?
O15 C59 C58 123.4(11) . . ?
C60 C59 C58 120.0(12) . . ?
C59 C60 C61 119.1(11) . . ?
C59 C60 C63 122.1(12) . . ?
C61 C60 C63 118.8(11) . . ?
C60 C61 C62 121.1(12) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
O16 C62 C57 118.4(10) . . ?
O16 C62 C61 123.1(12) . . ?
C57 C62 C61 118.4(12) . . ?
C64 C63 C60 113.2(8) . . ?
C64 C63 H63A 108.9 . . ?
C60 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C60 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C65 C64 C69 117.8(11) . . ?
C65 C64 C63 121.6(11) . . ?
C69 C64 C63 120.6(11) . . ?
C64 C65 C66 121.6(11) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
O17 C66 C67 116.7(13) . . ?
O17 C66 C65 123.8(12) . . ?
C67 C66 C65 119.5(12) . . ?
C68 C67 C66 118.8(12) . . ?
C68 C67 C70 121.3(11) . . ?
C66 C67 C70 119.7(12) . . ?
C67 C68 C69 121.8(10) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
O18 C69 C68 122.7(9) . . ?
O18 C69 C64 116.8(10) . . ?
C68 C69 C64 120.5(10) . . ?
C67 C70 C71 110.3(9) . . ?
C67 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
C67 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C76 120.9(16) . . ?
C72 C71 C70 119.0(15) . . ?
C76 C71 C70 119.9(11) . . ?
C71 C72 C73 120.7(19) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C74 C73 O19 112(2) . . ?
C74 C73 C72 119.2(14) . . ?
O19 C73 C72 129(2) . . ?
C73 C74 C75 120.8(19) . . ?
C73 C74 C77 123.3(16) . . ?
C75 C74 C77 116(2) . . ?
C74 C75 C76 120.0(16) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
O20 C76 C71 118.9(12) . . ?
O20 C76 C75 122.9(12) . . ?
C71 C76 C75 118.2(11) . . ?
C78 C77 C74 113.1(10) . . ?
C78 C77 H77A 109.0 . . ?
C74 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
C74 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C83 C78 C79 116.9(12) . . ?
C83 C78 C77 126.0(13) . . ?
C79 C78 C77 117.0(15) . . ?
C80 C79 C78 119.8(14) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C81 C80 C79 121.1(12) . . ?
C81 C80 O21 116.8(11) . . ?
C79 C80 O21 122.0(14) . . ?
C80 C81 C82 119.2(12) . . ?
C80 C81 C84 121.4(11) . . ?
C82 C81 C84 119.4(14) . . ?
C83 C82 C81 120.5(15) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C78 122.3(12) . . ?
C82 C83 O22 123.8(14) . . ?
C78 C83 O22 113.9(11) . . ?
C81 C84 C52 111.5(9) . . ?
C81 C84 H84A 109.3 . . ?
C52 C84 H84A 109.3 . . ?
C81 C84 H84B 109.3 . . ?
C52 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
O14 C85 C86 109.4(10) . . ?
O14 C85 H85A 109.8 . . ?
C86 C85 H85A 109.8 . . ?
O14 C85 H85B 109.8 . . ?
C86 C85 H85B 109.8 . . ?
H85A C85 H85B 108.2 . . ?
C87 C86 C85 113.6(11) . . ?
C87 C86 H86A 108.8 . . ?
C85 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C86 C87 C88 114.9(12) . . ?
C86 C87 H87A 108.6 . . ?
C88 C87 H87A 108.6 . . ?
C86 C87 H87B 108.6 . . ?
C88 C87 H87B 108.6 . . ?
H87A C87 H87B 107.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O21 C89 H89A 109.5 . . ?
O21 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O21 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O22 C90 H90A 109.5 . . ?
O22 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O22 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O19 C91 H91A 109.5 . . ?
O19 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O19 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O20 C92 H92A 109.5 . . ?
O20 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O20 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O17 C93 H93A 109.5 . . ?
O17 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O17 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O18 C94 H94A 109.5 . . ?
O18 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O18 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O15 C95 H95A 109.5 . . ?
O15 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O15 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O16 C96 H96A 109.5 . . ?
O16 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O16 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O7 C97 H97A 109.5 . . ?
O7 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O7 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O8 C98 H98A 109.5 . . ?
O8 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O8 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O5 C99 H99A 109.5 . . ?
O5 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O5 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O6 C100 H10A 109.5 . . ?
O6 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O6 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O3 C101 H10D 109.5 . . ?
O3 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O3 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O4 C102 H10G 109.5 . . ?
O4 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O4 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
O1 C103 H10J 109.5 . . ?
O1 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
O1 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O2 C104 H10M 109.5 . . ?
O2 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
O2 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C41 N1 C42 124.5(8) . . ?
C41 N1 H1 117.7 . . ?
C42 N1 H1 117.7 . . ?
C48 N2 C47 121.1(11) . . ?
C48 N2 H2 119.5 . . ?
C47 N2 H2 119.5 . . ?
C24 O1 C103 119.2(7) . . ?
C27 O2 C104 119.9(9) . . ?
C17 O3 C101 117.7(7) . . ?
C20 O4 C102 117.5(9) . . ?
C99 O5 C10 118.6(7) . . ?
C13 O6 C100 117.0(7) . . ?
C3 O7 C97 117.0(7) . . ?
C6 O8 C98 117.4(7) . . ?
C34 O9 C39 120.2(7) . . ?
C31 O10 C40 118.1(7) . . ?
C50 O13 C49 117.9(7) . . ?
C53 O14 C85 117.2(9) . . ?
C59 O15 C95 116.8(9) . . ?
C62 O16 C96 120.2(11) . . ?
C66 O17 C93 113.6(14) . . ?
C69 O18 C94 117.1(8) . . ?
C73 O19 C91 110(2) . . ?
C76 O20 C92 118.7(10) . . ?
C89 O21 C80 119.1(11) . . ?
C90 O22 C83 114.2(11) . . ?

_refine_diff_density_max         2.139
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.110





#=========================================================================
