# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cu_VA353_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2468359'
loop_
_audit_author_name
_audit_author_address
'B. Sridhar'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2025-06-30 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H45 N O6'
_chemical_formula_sum            'C29 H45 N O6'
_chemical_formula_weight         503.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.4255(17)
_cell_length_b                   14.326(2)
_cell_length_c                   27.200(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.047(9)
_cell_angle_gamma                90
_cell_volume                     4434.8(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8618
_cell_measurement_theta_min      3.490
_cell_measurement_theta_max      54.3025

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_T_max  0.7158
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III C14'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.391
_diffrn_reflns_number            72798
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.262
_diffrn_reflns_theta_max         76.222
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             17347
_reflns_number_gt                9480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.891
_reflns_Friedel_fraction_full    0.958

_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       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1843P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2956 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(18)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         17347
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.3105
_refine_ls_wR_factor_gt          0.2499
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.990
_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
C1A C -0.1271(6) 0.1393(5) 0.9165(2) 0.0854(15) Uani 1 1 d . . . . .
C2A C -0.1286(6) 0.0350(5) 0.9089(3) 0.0969(19) Uani 1 1 d . . . . .
H2A H -0.060243 0.007532 0.929437 0.116 Uiso 1 1 calc R U . . .
C3A C -0.1147(7) 0.0123(5) 0.8541(3) 0.105(2) Uani 1 1 d . . . . .
H3A H -0.135658 -0.054797 0.848399 0.125 Uiso 1 1 calc R U . . .
C4A C -0.1938(7) 0.0703(7) 0.8185(3) 0.107(2) Uani 1 1 d . . . . .
H4A H -0.173670 0.136920 0.823977 0.128 Uiso 1 1 calc R U . . .
H4B H -0.275943 0.061627 0.826483 0.128 Uiso 1 1 calc R U . . .
C5A C -0.1873(11) 0.0480(10) 0.7630(4) 0.141(3) Uani 1 1 d . . . . .
H5A H -0.109263 0.066547 0.753174 0.170 Uiso 1 1 calc R U . . .
H5B H -0.196061 -0.020118 0.757827 0.170 Uiso 1 1 calc R U . . .
C6A C -0.2821(12) 0.0985(11) 0.7307(4) 0.150(4) Uani 1 1 d . . . . .
H6A H -0.272632 0.081107 0.696020 0.180 Uiso 1 1 calc R U . . .
H6B H -0.358881 0.073473 0.738718 0.180 Uiso 1 1 calc R U . . .
C7A C -0.2887(9) 0.1992(11) 0.7329(4) 0.143(4) Uani 1 1 d . . . . .
H7A H -0.299870 0.215688 0.767533 0.171 Uiso 1 1 calc R U . . .
H7B H -0.361430 0.217792 0.712867 0.171 Uiso 1 1 calc R U . . .
C8A C -0.1931(9) 0.2598(9) 0.7175(3) 0.127(3) Uani 1 1 d . . . . .
H8A H -0.170249 0.235220 0.685243 0.153 Uiso 1 1 calc R U . . .
C9A C -0.2184(10) 0.3600(10) 0.7107(4) 0.138(4) Uani 1 1 d . . . . .
H9A H -0.222184 0.388443 0.743748 0.165 Uiso 1 1 calc R U . . .
H9B H -0.297177 0.366490 0.692797 0.165 Uiso 1 1 calc R U . . .
C10A C -0.1332(11) 0.4148(10) 0.6838(4) 0.142(3) Uani 1 1 d . . . . .
H10A H -0.127197 0.386010 0.650985 0.171 Uiso 1 1 calc R U . . .
H10B H -0.054716 0.411233 0.702248 0.171 Uiso 1 1 calc R U . . .
C11A C -0.1682(14) 0.5192(9) 0.6766(5) 0.157(4) Uani 1 1 d . . . . .
H11A H -0.253601 0.522618 0.666781 0.189 Uiso 1 1 calc R U . . .
H11B H -0.153439 0.551576 0.708670 0.189 Uiso 1 1 calc R U . . .
C12A C -0.1027(14) 0.5719(9) 0.6378(5) 0.151(4) Uani 1 1 d . . . . .
H12A H -0.116597 0.639649 0.641568 0.181 Uiso 1 1 calc R U . . .
H12B H -0.017369 0.560800 0.644847 0.181 Uiso 1 1 calc R U . . .
C13A C -0.1367(15) 0.5458(8) 0.5871(5) 0.162(5) Uani 1 1 d . . . . .
H13A H -0.222753 0.553958 0.580803 0.194 Uiso 1 1 calc R U . . .
H13B H -0.119563 0.478589 0.583242 0.194 Uiso 1 1 calc R U . . .
C14A C -0.080(2) 0.5974(10) 0.5496(7) 0.194(6) Uani 1 1 d . . . . .
H14A H -0.108848 0.574558 0.516788 0.291 Uiso 1 1 calc R U . . .
H14B H -0.098221 0.663992 0.552154 0.291 Uiso 1 1 calc R U . . .
H14C H 0.005264 0.588408 0.554600 0.291 Uiso 1 1 calc R U . . .
C15A C -0.2409(9) -0.0072(7) 0.9256(4) 0.121(3) Uani 1 1 d . . . . .
H15A H -0.240343 -0.074916 0.920399 0.181 Uiso 1 1 calc R U . . .
H15B H -0.245638 0.006019 0.960696 0.181 Uiso 1 1 calc R U . . .
H15C H -0.309065 0.020069 0.906366 0.181 Uiso 1 1 calc R U . . .
C16A C -0.0072(6) 0.2746(4) 0.9084(2) 0.0814(14) Uani 1 1 d . . . . .
H16A H -0.086986 0.303160 0.908525 0.098 Uiso 1 1 calc R U . . .
C17A C 0.0730(7) 0.3154(5) 0.9514(3) 0.0980(19) Uani 1 1 d . . . . .
H17A H 0.074874 0.384660 0.946967 0.118 Uiso 1 1 calc R U . . .
C18A C 0.1958(8) 0.2809(8) 0.9525(3) 0.121(3) Uani 1 1 d . . . . .
H18A H 0.227066 0.294486 0.920870 0.182 Uiso 1 1 calc R U . . .
H18B H 0.244192 0.312169 0.979153 0.182 Uiso 1 1 calc R U . . .
H18C H 0.197165 0.213385 0.958244 0.182 Uiso 1 1 calc R U . . .
C19A C 0.0209(11) 0.2959(7) 0.9998(3) 0.125(3) Uani 1 1 d . . . . .
H19A H -0.059930 0.319308 0.998041 0.187 Uiso 1 1 calc R U . . .
H19B H 0.020987 0.228419 1.005908 0.187 Uiso 1 1 calc R U . . .
H19C H 0.068014 0.327203 1.026818 0.187 Uiso 1 1 calc R U . . .
C20A C 0.0400(6) 0.2941(5) 0.8591(2) 0.0832(14) Uani 1 1 d . . . . .
C21A C 0.1086(7) 0.2323(6) 0.7825(3) 0.1013(19) Uani 1 1 d . . . . .
H21A H 0.143133 0.296277 0.780732 0.122 Uiso 1 1 calc R U . A 1
C29A C 0.0141(8) 0.2244(9) 0.7417(3) 0.120(3) Uani 1 1 d . . . . .
N1A N 0.0672(4) 0.2218(4) 0.8315(2) 0.0850(12) Uani 1 1 d . . . . .
H1AN H 0.059927 0.165121 0.843297 0.102 Uiso 1 1 calc R U . . .
O1A O -0.2106(5) 0.1871(4) 0.92139(19) 0.1010(13) Uani 1 1 d . . . . .
O2A O -0.0173(4) 0.1743(3) 0.91417(15) 0.0838(10) Uani 1 1 d . . . . .
O3A O 0.0039(5) 0.0254(4) 0.8419(3) 0.1138(17) Uani 1 1 d . . . . .
H3AO H 0.032753 -0.032843 0.828418 0.137 Uiso 1 1 d R U . . .
O4A O 0.0320(7) 0.2005(10) 0.6995(2) 0.177(4) Uani 1 1 d . . . . .
O5A O -0.0895(5) 0.2490(5) 0.75414(17) 0.1125(17) Uani 1 1 d . . . . .
O6A O 0.0502(5) 0.3769(3) 0.84643(19) 0.1030(14) Uani 1 1 d . . . . .
C22A C 0.213(3) 0.158(3) 0.7759(15) 0.135(7) Uani 0.54(3) 1 d . U P B 1
H22A H 0.183717 0.094412 0.781313 0.162 Uiso 0.54(3) 1 calc R U P B 1
H22B H 0.236169 0.162033 0.741797 0.162 Uiso 0.54(3) 1 calc R U P B 1
C23A C 0.3129(12) 0.1767(17) 0.8101(8) 0.146(7) Uani 0.54(3) 1 d G U P B 1
C24A C 0.3257(13) 0.1310(17) 0.8553(9) 0.163(7) Uani 0.54(3) 1 d G U P B 1
H24A H 0.265450 0.090666 0.864645 0.195 Uiso 0.54(3) 1 calc R U P B 1
C25A C 0.4268(14) 0.1441(19) 0.8869(8) 0.172(7) Uani 0.54(3) 1 d G U P B 1
H25A H 0.435556 0.112810 0.917823 0.206 Uiso 0.54(3) 1 calc R U P B 1
C26A C 0.5150(11) 0.203(2) 0.8733(10) 0.172(8) Uani 0.54(3) 1 d G U P B 1
H26A H 0.584078 0.212044 0.894898 0.206 Uiso 0.54(3) 1 calc R U P B 1
C27A C 0.5022(12) 0.2488(17) 0.8281(10) 0.167(7) Uani 0.54(3) 1 d G U P B 1
H27A H 0.562496 0.289134 0.818795 0.201 Uiso 0.54(3) 1 calc R U P B 1
C28A C 0.4012(14) 0.2357(17) 0.7965(9) 0.153(7) Uani 0.54(3) 1 d G U P B 1
H28A H 0.392390 0.266991 0.765616 0.183 Uiso 0.54(3) 1 calc R U P B 1
C22D C 0.201(4) 0.164(3) 0.7762(11) 0.103(6) Uani 0.46(3) 1 d . U P B 2
H22X H 0.206999 0.153409 0.740543 0.123 Uiso 0.46(3) 1 calc R U P B 2
H22Y H 0.179118 0.103617 0.790825 0.123 Uiso 0.46(3) 1 calc R U P B 2
C23D C 0.3282(14) 0.1951(14) 0.8015(6) 0.111(5) Uani 0.46(3) 1 d G U P B 2
C24D C 0.3652(17) 0.1641(14) 0.8487(6) 0.125(6) Uani 0.46(3) 1 d G U P B 2
H24X H 0.318280 0.121288 0.865025 0.150 Uiso 0.46(3) 1 calc R U P B 2
C25D C 0.4709(18) 0.1957(16) 0.8721(5) 0.138(7) Uani 0.46(3) 1 d G U P B 2
H25X H 0.496231 0.174450 0.904356 0.166 Uiso 0.46(3) 1 calc R U P B 2
C26D C 0.5396(13) 0.2583(16) 0.8482(7) 0.135(7) Uani 0.46(3) 1 d G U P B 2
H26X H 0.611866 0.279860 0.864157 0.162 Uiso 0.46(3) 1 calc R U P B 2
C27D C 0.5026(14) 0.2893(13) 0.8009(8) 0.131(6) Uani 0.46(3) 1 d G U P B 2
H27X H 0.549550 0.332109 0.784628 0.157 Uiso 0.46(3) 1 calc R U P B 2
C28D C 0.3969(15) 0.2577(14) 0.7776(6) 0.116(5) Uani 0.46(3) 1 d G U P B 2
H28X H 0.371598 0.278949 0.745297 0.140 Uiso 0.46(3) 1 calc R U P B 2
C1B C 0.2691(6) 0.3669(5) 0.4225(3) 0.0949(18) Uani 1 1 d . . . . .
C2B C 0.2635(8) 0.4694(5) 0.4350(4) 0.120(3) Uani 1 1 d . . . . .
H2B H 0.328214 0.502590 0.419783 0.145 Uiso 1 1 calc R U . . .
C3B C 0.2811(7) 0.4816(6) 0.4906(4) 0.122(3) Uani 1 1 d . . . . .
H3B H 0.257065 0.546591 0.498587 0.146 Uiso 1 1 calc R U . . .
C4B C 0.2085(8) 0.4144(7) 0.5190(4) 0.124(3) Uani 1 1 d . . . . .
H4C H 0.232749 0.349828 0.511827 0.149 Uiso 1 1 calc R U . . .
H4D H 0.124919 0.421107 0.506493 0.149 Uiso 1 1 calc R U . . .
C5B C 0.2193(12) 0.4285(10) 0.5761(5) 0.152(4) Uani 1 1 d . . . . .
H5C H 0.301369 0.416005 0.589216 0.182 Uiso 1 1 calc R U . . .
H5D H 0.201652 0.494521 0.583414 0.182 Uiso 1 1 calc R U . . .
C6B C 0.1390(12) 0.3670(14) 0.6023(5) 0.163(5) Uani 1 1 d . . . . .
H6C H 0.150848 0.381323 0.637961 0.195 Uiso 1 1 calc R U . . .
H6D H 0.057123 0.384328 0.590992 0.195 Uiso 1 1 calc R U . . .
C7B C 0.1511(10) 0.2651(14) 0.5962(4) 0.158(5) Uani 1 1 d . . . . .
H7C H 0.084435 0.234569 0.610730 0.190 Uiso 1 1 calc R U . . .
H7D H 0.143318 0.251035 0.560429 0.190 Uiso 1 1 calc R U . . .
C8B C 0.2585(9) 0.2228(11) 0.6176(4) 0.149(4) Uani 1 1 d D . . . .
H8B H 0.280927 0.252444 0.650361 0.178 Uiso 1 1 calc R U . . .
C9B C 0.2529(17) 0.1202(13) 0.6243(7) 0.195(5) Uani 1 1 d D U . . .
H9C H 0.249333 0.087546 0.592120 0.235 Uiso 1 1 calc R U . C 1
H9D H 0.183592 0.102403 0.641610 0.235 Uiso 1 1 calc R U . C 1
C15B C 0.1429(10) 0.5094(7) 0.4125(6) 0.157(5) Uani 1 1 d . . . . .
H15D H 0.138244 0.575964 0.420429 0.236 Uiso 1 1 calc R U . . .
H15E H 0.136496 0.501342 0.376587 0.236 Uiso 1 1 calc R U . . .
H15F H 0.078639 0.475979 0.426383 0.236 Uiso 1 1 calc R U . . .
C16B C 0.4006(6) 0.2354(5) 0.4307(3) 0.0920(17) Uani 1 1 d . . . . .
H16B H 0.322708 0.203097 0.426905 0.110 Uiso 1 1 calc R U . . .
C17B C 0.4737(7) 0.2032(7) 0.3893(3) 0.114(3) Uani 1 1 d . . . . .
H17B H 0.482728 0.133880 0.391819 0.137 Uiso 1 1 calc R U . . .
C18B C 0.5966(8) 0.2467(10) 0.3949(4) 0.141(4) Uani 1 1 d . . . . .
H18D H 0.635187 0.231234 0.427466 0.212 Uiso 1 1 calc R U . . .
H18E H 0.643211 0.221974 0.369225 0.212 Uiso 1 1 calc R U . . .
H18F H 0.590123 0.314625 0.391492 0.212 Uiso 1 1 calc R U . . .
C19B C 0.4113(9) 0.2252(11) 0.3398(4) 0.149(4) Uani 1 1 d . . . . .
H19D H 0.459240 0.204128 0.313717 0.224 Uiso 1 1 calc R U . . .
H19E H 0.335339 0.193027 0.336336 0.224 Uiso 1 1 calc R U . . .
H19F H 0.398742 0.292679 0.336893 0.224 Uiso 1 1 calc R U . . .
C20B C 0.4607(6) 0.2124(5) 0.4806(3) 0.0931(17) Uani 1 1 d . . . . .
C21B C 0.5438(7) 0.2726(7) 0.5606(3) 0.109(2) Uani 1 1 d . . . . .
H21B H 0.584314 0.210723 0.562474 0.131 Uiso 1 1 calc R U . . .
C22B C 0.6397(8) 0.3496(8) 0.5687(4) 0.128(3) Uani 1 1 d . . . . .
H22C H 0.601869 0.411723 0.565370 0.153 Uiso 1 1 calc R U . . .
H22D H 0.678012 0.344470 0.602706 0.153 Uiso 1 1 calc R U . . .
C23B C 0.7313(7) 0.3423(7) 0.5328(4) 0.115(3) Uani 1 1 d . . . . .
C24B C 0.7372(11) 0.3980(9) 0.4941(5) 0.140(4) Uani 1 1 d . . . . .
H24B H 0.681142 0.446450 0.487903 0.168 Uiso 1 1 calc R U . . .
C25B C 0.8262(13) 0.3853(11) 0.4622(5) 0.150(4) Uani 1 1 d . . . . .
H25B H 0.831866 0.427799 0.435735 0.181 Uiso 1 1 calc R U . . .
C26B C 0.9030(10) 0.3152(11) 0.4683(5) 0.145(4) Uani 1 1 d . . . . .
H26B H 0.960806 0.306028 0.445657 0.174 Uiso 1 1 calc R U . . .
C27B C 0.8965(10) 0.2566(9) 0.5080(5) 0.141(4) Uani 1 1 d . . . . .
H27B H 0.950064 0.206049 0.513157 0.169 Uiso 1 1 calc R U . . .
C28B C 0.8110(9) 0.2714(8) 0.5408(4) 0.127(3) Uani 1 1 d . . . . .
H28B H 0.808158 0.232219 0.568841 0.153 Uiso 1 1 calc R U . . .
C29B C 0.4582(8) 0.2747(10) 0.6009(3) 0.134(3) Uani 1 1 d . . . . .
N1B N 0.4874(5) 0.2833(4) 0.5107(2) 0.0930(15) Uani 1 1 d . . . . .
H1NB H 0.470262 0.340072 0.499952 0.112 Uiso 1 1 calc R U . . .
O1B O 0.1871(4) 0.3178(4) 0.4097(2) 0.1054(14) Uani 1 1 d . . . . .
O2B O 0.3815(4) 0.3350(3) 0.42902(18) 0.0906(11) Uani 1 1 d . . . . .
O3B O 0.4014(5) 0.4694(4) 0.5096(3) 0.1203(19) Uani 1 1 d . . . . .
H3BO H 0.441940 0.529743 0.509600 0.144 Uiso 1 1 d R U . . .
O4B O 0.4848(7) 0.2989(9) 0.6431(3) 0.169(3) Uani 1 1 d . . . . .
O5B O 0.3542(6) 0.2427(7) 0.5835(2) 0.138(2) Uani 1 1 d . . . . .
O6B O 0.4842(6) 0.1300(4) 0.4924(3) 0.1246(19) Uani 1 1 d . . . . .
C10B C 0.365(3) 0.0981(19) 0.6551(12) 0.183(5) Uani 0.552(14) 1 d D U P D 1
H1C H 0.435874 0.103199 0.636696 0.220 Uiso 0.552(14) 1 calc R U P D 1
H1D H 0.375261 0.133932 0.686258 0.220 Uiso 0.552(14) 1 calc R U P D 1
C11B C 0.326(3) -0.0006(18) 0.6618(12) 0.187(5) Uani 0.552(14) 1 d D U P D 1
H11C H 0.320453 -0.036168 0.630476 0.224 Uiso 0.552(14) 1 calc R U P D 1
H11D H 0.249887 -0.003829 0.676681 0.224 Uiso 0.552(14) 1 calc R U P D 1
C12B C 0.430(3) -0.034(3) 0.6981(10) 0.189(5) Uani 0.552(14) 1 d D U P D 1
H12C H 0.449149 -0.099154 0.690417 0.227 Uiso 0.552(14) 1 calc R U P D 1
H12D H 0.499817 0.005025 0.693248 0.227 Uiso 0.552(14) 1 calc R U P D 1
C13B C 0.403(3) -0.027(2) 0.7509(11) 0.184(5) Uani 0.552(14) 1 d D U P D 1
H13C H 0.408046 0.039166 0.760833 0.221 Uiso 0.552(14) 1 calc R U P D 1
H13D H 0.321277 -0.047782 0.752990 0.221 Uiso 0.552(14) 1 calc R U P D 1
C14B C 0.480(3) -0.082(2) 0.7872(13) 0.183(6) Uani 0.552(14) 1 d D U P D 1
H14D H 0.454016 -0.072144 0.820315 0.275 Uiso 0.552(14) 1 calc R U P D 1
H14E H 0.474142 -0.148199 0.778795 0.275 Uiso 0.552(14) 1 calc R U P D 1
H14F H 0.561225 -0.060936 0.786667 0.275 Uiso 0.552(14) 1 calc R U P D 1
C10D C 0.346(4) 0.043(3) 0.6316(12) 0.189(5) Uani 0.448(14) 1 d D U P D 2
H10U H 0.411922 0.057579 0.611674 0.227 Uiso 0.448(14) 1 calc R U P D 2
H10V H 0.310967 -0.017015 0.619930 0.227 Uiso 0.448(14) 1 calc R U P D 2
C11D C 0.392(4) 0.035(3) 0.6868(12) 0.187(5) Uani 0.448(14) 1 d D U P D 2
H11U H 0.474853 0.055313 0.688883 0.224 Uiso 0.448(14) 1 calc R U P D 2
H11V H 0.348963 0.082694 0.704418 0.224 Uiso 0.448(14) 1 calc R U P D 2
C12D C 0.390(5) -0.052(2) 0.7174(16) 0.188(5) Uani 0.448(14) 1 d D U P D 2
H12U H 0.423950 -0.104773 0.700213 0.225 Uiso 0.448(14) 1 calc R U P D 2
H12V H 0.308602 -0.067529 0.723964 0.225 Uiso 0.448(14) 1 calc R U P D 2
C13D C 0.463(4) -0.030(3) 0.7651(12) 0.184(5) Uani 0.448(14) 1 d D U P D 2
H13U H 0.545111 -0.051713 0.762859 0.221 Uiso 0.448(14) 1 calc R U P D 2
H13V H 0.465091 0.038119 0.770854 0.221 Uiso 0.448(14) 1 calc R U P D 2
C14D C 0.412(4) -0.078(3) 0.8068(14) 0.181(6) Uani 0.448(14) 1 d D U P D 2
H14U H 0.459038 -0.064598 0.837747 0.271 Uiso 0.448(14) 1 calc R U P D 2
H14V H 0.331101 -0.056333 0.808998 0.271 Uiso 0.448(14) 1 calc R U P D 2
H14W H 0.410916 -0.145933 0.801024 0.271 Uiso 0.448(14) 1 calc R U P D 2
C1C C 0.2470(6) 0.6561(5) 0.7362(2) 0.0893(16) Uani 1 1 d . . . . .
C2C C 0.2461(7) 0.5542(5) 0.7232(3) 0.0919(17) Uani 1 1 d . . . . .
H2C H 0.173875 0.541090 0.700764 0.110 Uiso 1 1 calc R U . . .
C3C C 0.2399(6) 0.4972(5) 0.7701(3) 0.0898(16) Uani 1 1 d . . . . .
H3C H 0.249864 0.430013 0.761410 0.108 Uiso 1 1 calc R U . . .
C4C C 0.3353(7) 0.5220(6) 0.8098(3) 0.0978(18) Uani 1 1 d . . . . .
H4E H 0.328177 0.588922 0.818132 0.117 Uiso 1 1 calc R U . . .
H4F H 0.412649 0.512822 0.796779 0.117 Uiso 1 1 calc R U . . .
C5C C 0.3312(8) 0.4639(6) 0.8574(3) 0.107(2) Uani 1 1 d . . . . .
H5E H 0.259592 0.480102 0.873527 0.128 Uiso 1 1 calc R U . . .
H5F H 0.327159 0.396685 0.848820 0.128 Uiso 1 1 calc R U . . .
C6C C 0.4394(9) 0.4819(7) 0.8930(4) 0.126(3) Uani 1 1 d . . . . .
H6E H 0.510098 0.464008 0.876646 0.152 Uiso 1 1 calc R U . . .
H6F H 0.435590 0.440898 0.922126 0.152 Uiso 1 1 calc R U . . .
C7C C 0.4542(7) 0.5829(8) 0.9110(3) 0.114(3) Uani 1 1 d . . . . .
H7E H 0.531069 0.587944 0.930705 0.137 Uiso 1 1 calc R U . . .
H7F H 0.457620 0.623541 0.881729 0.137 Uiso 1 1 calc R U . . .
C8C C 0.3623(8) 0.6205(8) 0.9412(3) 0.119(2) Uani 1 1 d D U . . .
H8C H 0.337505 0.566858 0.961393 0.143 Uiso 1 1 calc R U . E 1
C15C C 0.3541(9) 0.5272(8) 0.6962(4) 0.121(3) Uani 1 1 d . . . . .
H15G H 0.350817 0.460417 0.688339 0.182 Uiso 1 1 calc R U . . .
H15H H 0.354374 0.563375 0.665689 0.182 Uiso 1 1 calc R U . . .
H15I H 0.425845 0.540467 0.717542 0.182 Uiso 1 1 calc R U . . .
C16C C 0.1284(6) 0.7781(4) 0.7680(2) 0.0878(16) Uani 1 1 d . . . . .
H16C H 0.205180 0.811523 0.767662 0.105 Uiso 1 1 calc R U . . .
C17C C 0.0361(8) 0.8299(6) 0.7353(3) 0.106(2) Uani 1 1 d . . . . .
H17C H 0.031331 0.894665 0.748655 0.127 Uiso 1 1 calc R U . . .
C18C C -0.0858(7) 0.7862(7) 0.7358(3) 0.113(2) Uani 1 1 d . . . . .
H18G H -0.142342 0.821991 0.714152 0.170 Uiso 1 1 calc R U . . .
H18H H -0.083494 0.721609 0.724082 0.170 Uiso 1 1 calc R U . . .
H18I H -0.109662 0.787013 0.769538 0.170 Uiso 1 1 calc R U . . .
C19C C 0.0713(11) 0.8381(9) 0.6823(4) 0.141(4) Uani 1 1 d . . . . .
H19G H 0.010081 0.871894 0.661995 0.211 Uiso 1 1 calc R U . . .
H19H H 0.145763 0.872201 0.682451 0.211 Uiso 1 1 calc R U . . .
H19I H 0.080704 0.775591 0.668579 0.211 Uiso 1 1 calc R U . . .
C20C C 0.0972(5) 0.7702(5) 0.8209(2) 0.0837(15) Uani 1 1 d . . . . .
C21C C 0.0534(6) 0.6666(5) 0.8884(2) 0.0826(14) Uani 1 1 d . . . . .
H21C H 0.026788 0.727214 0.901888 0.099 Uiso 1 1 calc R U . . .
C22C C -0.0486(6) 0.5991(5) 0.8875(3) 0.0942(17) Uani 1 1 d . . . . .
H22E H -0.023797 0.539096 0.873656 0.113 Uiso 1 1 calc R U . . .
H22F H -0.066445 0.587328 0.921880 0.113 Uiso 1 1 calc R U . . .
C23C C -0.1592(6) 0.6302(6) 0.8584(2) 0.0922(17) Uani 1 1 d . . . . .
C24C C -0.2090(9) 0.5789(8) 0.8191(4) 0.126(3) Uani 1 1 d . . . . .
H24C H -0.171942 0.522771 0.810170 0.151 Uiso 1 1 calc R U . . .
C25C C -0.3104(9) 0.6067(11) 0.7926(4) 0.139(4) Uani 1 1 d . . . . .
H25C H -0.341690 0.570291 0.765355 0.167 Uiso 1 1 calc R U . . .
C26C C -0.3674(8) 0.6866(10) 0.8050(3) 0.130(3) Uani 1 1 d . . . . .
H26C H -0.439711 0.704137 0.787508 0.156 Uiso 1 1 calc R U . . .
C27C C -0.3175(7) 0.7411(9) 0.8433(4) 0.125(3) Uani 1 1 d . . . . .
H27C H -0.353165 0.798669 0.850898 0.150 Uiso 1 1 calc R U . . .
C28C C -0.2179(8) 0.7128(7) 0.8702(3) 0.116(2) Uani 1 1 d . . . . .
H28C H -0.187102 0.749382 0.897414 0.139 Uiso 1 1 calc R U . . .
C29C C 0.1527(7) 0.6308(5) 0.9233(2) 0.0932(17) Uani 1 1 d . . . . .
N1C N 0.0862(4) 0.6842(4) 0.83867(18) 0.0817(12) Uani 1 1 d . . . . .
H1NC H 0.099257 0.636339 0.819647 0.098 Uiso 1 1 calc R U . . .
O1C O 0.3319(5) 0.7060(4) 0.7377(2) 0.1130(15) Uani 1 1 d . . . . .
O2C O 0.1399(4) 0.6858(3) 0.74761(15) 0.0855(11) Uani 1 1 d . . . . .
O3C O 0.1245(4) 0.5082(3) 0.78662(18) 0.0906(11) Uani 1 1 d . . . . .
H3CO H 0.100299 0.449458 0.801104 0.109 Uiso 1 1 d R U . . .
O4C O 0.1360(5) 0.5943(5) 0.9624(2) 0.1193(18) Uani 1 1 d . . . . .
O5C O 0.2588(4) 0.6452(4) 0.90784(16) 0.0979(13) Uani 1 1 d . . . . .
O6C O 0.0841(5) 0.8420(3) 0.8454(2) 0.1001(13) Uani 1 1 d . . . . .
C9C C 0.395(3) 0.6959(16) 0.9765(8) 0.143(4) Uani 0.623(16) 1 d D U P F 1
H9E H 0.456354 0.673711 1.001827 0.171 Uiso 0.623(16) 1 calc R U P F 1
H9F H 0.325698 0.715449 0.993370 0.171 Uiso 0.623(16) 1 calc R U P F 1
C10C C 0.440(2) 0.7761(17) 0.9488(9) 0.163(4) Uani 0.623(16) 1 d D U P F 1
H10E H 0.517556 0.758373 0.937773 0.196 Uiso 0.623(16) 1 calc R U P F 1
H10F H 0.386153 0.786612 0.918867 0.196 Uiso 0.623(16) 1 calc R U P F 1
C11C C 0.454(2) 0.8648(18) 0.9760(10) 0.181(4) Uani 0.623(16) 1 d D U P F 1
H11E H 0.523697 0.858211 1.000191 0.217 Uiso 0.623(16) 1 calc R U P F 1
H11F H 0.473686 0.913292 0.952098 0.217 Uiso 0.623(16) 1 calc R U P F 1
C12C C 0.358(2) 0.901(2) 1.0028(10) 0.187(5) Uani 0.623(16) 1 d D U P F 1
H12E H 0.388880 0.948156 1.027377 0.225 Uiso 0.623(16) 1 calc R U P F 1
H12F H 0.321871 0.849996 1.020512 0.225 Uiso 0.623(16) 1 calc R U P F 1
C13C C 0.267(2) 0.946(2) 0.9668(11) 0.187(5) Uani 0.623(16) 1 d D U P F 1
H13E H 0.218608 0.897465 0.948720 0.224 Uiso 0.623(16) 1 calc R U P F 1
H13F H 0.304990 0.984563 0.942631 0.224 Uiso 0.623(16) 1 calc R U P F 1
C14C C 0.190(3) 1.007(3) 0.9975(13) 0.186(6) Uani 0.623(16) 1 d D U P F 1
H14G H 0.129461 1.037233 0.975618 0.279 Uiso 0.623(16) 1 calc R U P F 1
H14H H 0.153582 0.967329 1.021279 0.279 Uiso 0.623(16) 1 calc R U P F 1
H14I H 0.239527 1.053987 1.015221 0.279 Uiso 0.623(16) 1 calc R U P F 1
C9F C 0.399(5) 0.716(2) 0.9643(15) 0.148(5) Uani 0.377(16) 1 d D U P F 2
H9R H 0.347378 0.726633 0.991068 0.178 Uiso 0.377(16) 1 calc R U P F 2
H9S H 0.479471 0.707159 0.980453 0.178 Uiso 0.377(16) 1 calc R U P F 2
C10F C 0.401(3) 0.806(2) 0.9350(16) 0.163(4) Uani 0.377(16) 1 d D U P F 2
H10R H 0.478759 0.835362 0.942830 0.196 Uiso 0.377(16) 1 calc R U P F 2
H10S H 0.395173 0.789525 0.899590 0.196 Uiso 0.377(16) 1 calc R U P F 2
C11F C 0.309(3) 0.881(3) 0.9412(18) 0.183(4) Uani 0.377(16) 1 d D U P F 2
H11R H 0.276239 0.905795 0.908976 0.219 Uiso 0.377(16) 1 calc R U P F 2
H11S H 0.245043 0.857651 0.959937 0.219 Uiso 0.377(16) 1 calc R U P F 2
C12F C 0.381(3) 0.952(3) 0.970(2) 0.184(5) Uani 0.377(16) 1 d D U P F 2
H12R H 0.446340 0.979318 0.952631 0.221 Uiso 0.377(16) 1 calc R U P F 2
H12S H 0.404379 0.936341 1.004498 0.221 Uiso 0.377(16) 1 calc R U P F 2
C13F C 0.261(4) 1.000(4) 0.9593(18) 0.187(5) Uani 0.377(16) 1 d D U P F 2
H13R H 0.269250 1.060388 0.942147 0.225 Uiso 0.377(16) 1 calc R U P F 2
H13S H 0.205808 0.959929 0.938721 0.225 Uiso 0.377(16) 1 calc R U P F 2
C14F C 0.218(5) 1.015(6) 1.0095(18) 0.187(6) Uani 0.377(16) 1 d D U P F 2
H14R H 0.141092 1.045923 1.005808 0.281 Uiso 0.377(16) 1 calc R U P F 2
H14S H 0.210989 0.954881 1.025913 0.281 Uiso 0.377(16) 1 calc R U P F 2
H14T H 0.274035 1.054712 1.029318 0.281 Uiso 0.377(16) 1 calc R U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.191(9) . ?
C1A O2A 1.357(8) . ?
C1A C2A 1.508(11) . ?
C2A C15A 1.523(12) . ?
C2A C3A 1.547(12) . ?
C2A H2A 1.0000 . ?
C3A O3A 1.435(10) . ?
C3A C4A 1.513(13) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.550(13) . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A C6A 1.517(18) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A C7A 1.45(2) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.484(16) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A C9A 1.473(18) . ?
C8A O5A 1.487(9) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.492(19) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C11A 1.556(19) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.54(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.449(18) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.46(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A O2A 1.451(7) . ?
C16A C20A 1.514(9) . ?
C16A C17A 1.538(10) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.485(14) . ?
C17A C19A 1.518(13) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A O6A 1.244(8) . ?
C20A N1A 1.333(9) . ?
C21A N1A 1.461(10) . ?
C21A C22D 1.47(4) . ?
C21A C29A 1.484(12) . ?
C21A C22A 1.61(4) . ?
C21A H21A 1.0000 . ?
C29A O4A 1.232(11) . ?
C29A O5A 1.307(11) . ?
N1A H1AN 0.8800 . ?
O3A H3AO 0.9800 . ?
C22A C23A 1.43(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C22D C23D 1.61(4) . ?
C22D H22X 0.9900 . ?
C22D H22Y 0.9900 . ?
C23D C24D 1.3900 . ?
C23D C28D 1.3900 . ?
C24D C25D 1.3900 . ?
C24D H24X 0.9500 . ?
C25D C26D 1.3900 . ?
C25D H25X 0.9500 . ?
C26D C27D 1.3900 . ?
C26D H26X 0.9500 . ?
C27D C28D 1.3900 . ?
C27D H27X 0.9500 . ?
C28D H28X 0.9500 . ?
C1B O1B 1.198(8) . ?
C1B O2B 1.359(9) . ?
C1B C2B 1.511(11) . ?
C2B C3B 1.518(16) . ?
C2B C15B 1.566(14) . ?
C2B H2B 1.0000 . ?
C3B O3B 1.436(10) . ?
C3B C4B 1.522(16) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.562(16) . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B C6B 1.50(2) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B C7B 1.48(2) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.445(19) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B C9B 1.482(19) . ?
C8B O5B 1.521(12) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.50(2) . ?
C9B C10D 1.53(3) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B O2B 1.444(9) . ?
C16B C20B 1.503(11) . ?
C16B C17B 1.531(11) . ?
C16B H16B 1.0000 . ?
C17B C19B 1.501(16) . ?
C17B C18B 1.532(12) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B O6B 1.246(9) . ?
C20B N1B 1.323(9) . ?
C21B N1B 1.460(9) . ?
C21B C29B 1.532(14) . ?
C21B C22B 1.557(13) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.498(15) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.327(16) . ?
C23B C28B 1.368(15) . ?
C24B C25B 1.40(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.33(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.378(18) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.395(17) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B O4B 1.213(11) . ?
C29B O5B 1.322(12) . ?
N1B H1NB 0.8800 . ?
O3B H3BO 0.9800 . ?
C10B C11B 1.50(2) . ?
C10B H1C 0.9900 . ?
C10B H1D 0.9900 . ?
C11B C12B 1.55(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.50(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.48(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C10D C11D 1.55(3) . ?
C10D H10U 0.9900 . ?
C10D H10V 0.9900 . ?
C11D C12D 1.49(3) . ?
C11D H11U 0.9900 . ?
C11D H11V 0.9900 . ?
C12D C13D 1.51(3) . ?
C12D H12U 0.9900 . ?
C12D H12V 0.9900 . ?
C13D C14D 1.50(3) . ?
C13D H13U 0.9900 . ?
C13D H13V 0.9900 . ?
C14D H14U 0.9800 . ?
C14D H14V 0.9800 . ?
C14D H14W 0.9800 . ?
C1C O1C 1.203(8) . ?
C1C O2C 1.357(9) . ?
C1C C2C 1.501(10) . ?
C2C C3C 1.520(10) . ?
C2C C15C 1.540(12) . ?
C2C H2C 1.0000 . ?
C3C O3C 1.439(9) . ?
C3C C4C 1.509(10) . ?
C3C H3C 1.0000 . ?
C4C C5C 1.542(11) . ?
C4C H4E 0.9900 . ?
C4C H4F 0.9900 . ?
C5C C6C 1.525(13) . ?
C5C H5E 0.9900 . ?
C5C H5F 0.9900 . ?
C6C C7C 1.531(15) . ?
C6C H6E 0.9900 . ?
C6C H6F 0.9900 . ?
C7C C8C 1.490(13) . ?
C7C H7E 0.9900 . ?
C7C H7F 0.9900 . ?
C8C O5C 1.469(9) . ?
C8C C9C 1.472(19) . ?
C8C C9F 1.54(2) . ?
C8C H8C 1.0000 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C O2C 1.444(8) . ?
C16C C17C 1.515(10) . ?
C16C C20C 1.516(10) . ?
C16C H16C 1.0000 . ?
C17C C18C 1.528(12) . ?
C17C C19C 1.535(14) . ?
C17C H17C 1.0000 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C O6C 1.241(8) . ?
C20C N1C 1.333(8) . ?
C21C N1C 1.457(8) . ?
C21C C29C 1.504(9) . ?
C21C C22C 1.513(10) . ?
C21C H21C 1.0000 . ?
C22C C23C 1.497(10) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.379(12) . ?
C23C C28C 1.410(12) . ?
C24C C25C 1.369(15) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.373(18) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.385(15) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.360(12) . ?
C27C H27C 0.9500 . ?
C28C H28C 0.9500 . ?
C29C O4C 1.215(9) . ?
C29C O5C 1.333(9) . ?
N1C H1NC 0.8800 . ?
O3C H3CO 0.9800 . ?
C9C C10C 1.49(2) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C C11C 1.47(2) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.47(2) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.50(2) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.53(2) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C9F C10F 1.53(3) . ?
C9F H9R 0.9900 . ?
C9F H9S 0.9900 . ?
C10F C11F 1.51(3) . ?
C10F H10R 0.9900 . ?
C10F H10S 0.9900 . ?
C11F C12F 1.48(3) . ?
C11F C13F 1.87(6) . ?
C11F H11R 0.9900 . ?
C11F H11S 0.9900 . ?
C12F C13F 1.54(3) . ?
C12F H12R 0.9900 . ?
C12F H12S 0.9900 . ?
C13F C14F 1.51(3) . ?
C13F H13R 0.9900 . ?
C13F H13S 0.9900 . ?
C14F H14R 0.9800 . ?
C14F H14S 0.9800 . ?
C14F H14T 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C1A O2A 123.1(6) . . ?
O1A C1A C2A 125.8(6) . . ?
O2A C1A C2A 111.0(6) . . ?
C1A C2A C15A 110.6(8) . . ?
C1A C2A C3A 109.8(6) . . ?
C15A C2A C3A 111.4(7) . . ?
C1A C2A H2A 108.3 . . ?
C15A C2A H2A 108.3 . . ?
C3A C2A H2A 108.3 . . ?
O3A C3A C4A 107.6(7) . . ?
O3A C3A C2A 112.0(6) . . ?
C4A C3A C2A 113.3(6) . . ?
O3A C3A H3A 107.9 . . ?
C4A C3A H3A 107.9 . . ?
C2A C3A H3A 107.9 . . ?
C3A C4A C5A 115.7(8) . . ?
C3A C4A H4A 108.4 . . ?
C5A C4A H4A 108.4 . . ?
C3A C4A H4B 108.4 . . ?
C5A C4A H4B 108.4 . . ?
H4A C4A H4B 107.4 . . ?
C6A C5A C4A 112.0(10) . . ?
C6A C5A H5A 109.2 . . ?
C4A C5A H5A 109.2 . . ?
C6A C5A H5B 109.2 . . ?
C4A C5A H5B 109.2 . . ?
H5A C5A H5B 107.9 . . ?
C7A C6A C5A 119.2(9) . . ?
C7A C6A H6A 107.5 . . ?
C5A C6A H6A 107.5 . . ?
C7A C6A H6B 107.5 . . ?
C5A C6A H6B 107.5 . . ?
H6A C6A H6B 107.0 . . ?
C6A C7A C8A 121.9(13) . . ?
C6A C7A H7A 106.8 . . ?
C8A C7A H7A 106.8 . . ?
C6A C7A H7B 106.8 . . ?
C8A C7A H7B 106.8 . . ?
H7A C7A H7B 106.7 . . ?
C9A C8A C7A 117.6(11) . . ?
C9A C8A O5A 108.7(8) . . ?
C7A C8A O5A 108.1(8) . . ?
C9A C8A H8A 107.3 . . ?
C7A C8A H8A 107.3 . . ?
O5A C8A H8A 107.3 . . ?
C8A C9A C10A 116.4(11) . . ?
C8A C9A H9A 108.2 . . ?
C10A C9A H9A 108.2 . . ?
C8A C9A H9B 108.2 . . ?
C10A C9A H9B 108.2 . . ?
H9A C9A H9B 107.4 . . ?
C9A C10A C11A 113.3(12) . . ?
C9A C10A H10A 108.9 . . ?
C11A C10A H10A 108.9 . . ?
C9A C10A H10B 108.9 . . ?
C11A C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
C12A C11A C10A 115.0(12) . . ?
C12A C11A H11A 108.5 . . ?
C10A C11A H11A 108.5 . . ?
C12A C11A H11B 108.5 . . ?
C10A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
C13A C12A C11A 114.7(12) . . ?
C13A C12A H12A 108.6 . . ?
C11A C12A H12A 108.6 . . ?
C13A C12A H12B 108.6 . . ?
C11A C12A H12B 108.6 . . ?
H12A C12A H12B 107.6 . . ?
C12A C13A C14A 115.9(14) . . ?
C12A C13A H13A 108.3 . . ?
C14A C13A H13A 108.3 . . ?
C12A C13A H13B 108.3 . . ?
C14A C13A H13B 108.3 . . ?
H13A C13A H13B 107.4 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C2A C15A H15A 109.5 . . ?
C2A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C2A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O2A C16A C20A 108.5(5) . . ?
O2A C16A C17A 110.0(5) . . ?
C20A C16A C17A 111.7(6) . . ?
O2A C16A H16A 108.9 . . ?
C20A C16A H16A 108.9 . . ?
C17A C16A H16A 108.9 . . ?
C18A C17A C19A 111.3(7) . . ?
C18A C17A C16A 112.8(7) . . ?
C19A C17A C16A 109.7(7) . . ?
C18A C17A H17A 107.6 . . ?
C19A C17A H17A 107.6 . . ?
C16A C17A H17A 107.6 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O6A C20A N1A 123.6(6) . . ?
O6A C20A C16A 118.1(6) . . ?
N1A C20A C16A 118.3(5) . . ?
N1A C21A C22D 109.4(13) . . ?
N1A C21A C29A 113.7(6) . . ?
C22D C21A C29A 110.4(16) . . ?
N1A C21A C22A 109.5(16) . . ?
C29A C21A C22A 111.3(16) . . ?
N1A C21A H21A 107.4 . . ?
C29A C21A H21A 107.4 . . ?
C22A C21A H21A 107.4 . . ?
O4A C29A O5A 123.0(8) . . ?
O4A C29A C21A 123.2(8) . . ?
O5A C29A C21A 113.7(7) . . ?
C20A N1A C21A 123.0(6) . . ?
C20A N1A H1AN 118.5 . . ?
C21A N1A H1AN 118.5 . . ?
C1A O2A C16A 117.0(5) . . ?
C3A O3A H3AO 109.4 . . ?
C29A O5A C8A 122.6(6) . . ?
C23A C22A C21A 111(3) . . ?
C23A C22A H22A 109.4 . . ?
C21A C22A H22A 109.4 . . ?
C23A C22A H22B 109.4 . . ?
C21A C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A C22A 120(2) . . ?
C28A C23A C22A 120(2) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C21A C22D C23D 113(3) . . ?
C21A C22D H22X 108.9 . . ?
C23D C22D H22X 108.9 . . ?
C21A C22D H22Y 108.9 . . ?
C23D C22D H22Y 108.9 . . ?
H22X C22D H22Y 107.7 . . ?
C24D C23D C28D 120.0 . . ?
C24D C23D C22D 119.5(15) . . ?
C28D C23D C22D 120.3(15) . . ?
C23D C24D C25D 120.0 . . ?
C23D C24D H24X 120.0 . . ?
C25D C24D H24X 120.0 . . ?
C26D C25D C24D 120.0 . . ?
C26D C25D H25X 120.0 . . ?
C24D C25D H25X 120.0 . . ?
C25D C26D C27D 120.0 . . ?
C25D C26D H26X 120.0 . . ?
C27D C26D H26X 120.0 . . ?
C28D C27D C26D 120.0 . . ?
C28D C27D H27X 120.0 . . ?
C26D C27D H27X 120.0 . . ?
C27D C28D C23D 120.0 . . ?
C27D C28D H28X 120.0 . . ?
C23D C28D H28X 120.0 . . ?
O1B C1B O2B 123.1(7) . . ?
O1B C1B C2B 126.1(7) . . ?
O2B C1B C2B 110.8(6) . . ?
C1B C2B C3B 109.4(7) . . ?
C1B C2B C15B 108.7(7) . . ?
C3B C2B C15B 112.5(10) . . ?
C1B C2B H2B 108.7 . . ?
C3B C2B H2B 108.7 . . ?
C15B C2B H2B 108.7 . . ?
O3B C3B C2B 112.5(8) . . ?
O3B C3B C4B 106.8(8) . . ?
C2B C3B C4B 113.6(6) . . ?
O3B C3B H3B 107.9 . . ?
C2B C3B H3B 107.9 . . ?
C4B C3B H3B 107.9 . . ?
C3B C4B C5B 115.0(8) . . ?
C3B C4B H4C 108.5 . . ?
C5B C4B H4C 108.5 . . ?
C3B C4B H4D 108.5 . . ?
C5B C4B H4D 108.5 . . ?
H4C C4B H4D 107.5 . . ?
C6B C5B C4B 113.5(10) . . ?
C6B C5B H5C 108.9 . . ?
C4B C5B H5C 108.9 . . ?
C6B C5B H5D 108.9 . . ?
C4B C5B H5D 108.9 . . ?
H5C C5B H5D 107.7 . . ?
C7B C6B C5B 117.5(11) . . ?
C7B C6B H6C 107.9 . . ?
C5B C6B H6C 107.9 . . ?
C7B C6B H6D 107.9 . . ?
C5B C6B H6D 107.9 . . ?
H6C C6B H6D 107.2 . . ?
C8B C7B C6B 117.0(11) . . ?
C8B C7B H7C 108.0 . . ?
C6B C7B H7C 108.0 . . ?
C8B C7B H7D 108.0 . . ?
C6B C7B H7D 108.0 . . ?
H7C C7B H7D 107.3 . . ?
C7B C8B C9B 114.9(13) . . ?
C7B C8B O5B 107.8(10) . . ?
C9B C8B O5B 107.6(12) . . ?
C7B C8B H8B 108.8 . . ?
C9B C8B H8B 108.8 . . ?
O5B C8B H8B 108.8 . . ?
C8B C9B C10B 103.5(17) . . ?
C8B C9B C10D 134(2) . . ?
C8B C9B H9C 111.1 . . ?
C10B C9B H9C 111.1 . . ?
C8B C9B H9D 111.1 . . ?
C10B C9B H9D 111.1 . . ?
H9C C9B H9D 109.0 . . ?
C2B C15B H15D 109.5 . . ?
C2B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C2B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O2B C16B C20B 107.5(5) . . ?
O2B C16B C17B 111.5(7) . . ?
C20B C16B C17B 111.3(6) . . ?
O2B C16B H16B 108.8 . . ?
C20B C16B H16B 108.8 . . ?
C17B C16B H16B 108.8 . . ?
C19B C17B C16B 110.5(8) . . ?
C19B C17B C18B 111.2(9) . . ?
C16B C17B C18B 111.1(6) . . ?
C19B C17B H17B 108.0 . . ?
C16B C17B H17B 108.0 . . ?
C18B C17B H17B 108.0 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
O6B C20B N1B 122.4(7) . . ?
O6B C20B C16B 120.7(6) . . ?
N1B C20B C16B 116.9(6) . . ?
N1B C21B C29B 114.0(6) . . ?
N1B C21B C22B 107.7(8) . . ?
C29B C21B C22B 111.8(8) . . ?
N1B C21B H21B 107.7 . . ?
C29B C21B H21B 107.7 . . ?
C22B C21B H21B 107.7 . . ?
C23B C22B C21B 112.4(8) . . ?
C23B C22B H22C 109.1 . . ?
C21B C22B H22C 109.1 . . ?
C23B C22B H22D 109.1 . . ?
C21B C22B H22D 109.1 . . ?
H22C C22B H22D 107.8 . . ?
C24B C23B C28B 119.6(11) . . ?
C24B C23B C22B 124.3(10) . . ?
C28B C23B C22B 116.2(10) . . ?
C23B C24B C25B 120.1(12) . . ?
C23B C24B H24B 119.9 . . ?
C25B C24B H24B 119.9 . . ?
C26B C25B C24B 121.7(13) . . ?
C26B C25B H25B 119.1 . . ?
C24B C25B H25B 119.1 . . ?
C25B C26B C27B 118.4(13) . . ?
C25B C26B H26B 120.8 . . ?
C27B C26B H26B 120.8 . . ?
C26B C27B C28B 119.9(12) . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B H27B 120.1 . . ?
C23B C28B C27B 120.3(11) . . ?
C23B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
O4B C29B O5B 125.6(10) . . ?
O4B C29B C21B 124.1(9) . . ?
O5B C29B C21B 110.3(7) . . ?
C20B N1B C21B 123.7(7) . . ?
C20B N1B H1NB 118.2 . . ?
C21B N1B H1NB 118.2 . . ?
C1B O2B C16B 118.3(5) . . ?
C3B O3B H3BO 109.3 . . ?
C29B O5B C8B 121.2(7) . . ?
C11B C10B C9B 91.0(19) . . ?
C11B C10B H1C 113.5 . . ?
C9B C10B H1C 113.5 . . ?
C11B C10B H1D 113.5 . . ?
C9B C10B H1D 113.5 . . ?
H1C C10B H1D 110.8 . . ?
C10B C11B C12B 98(2) . . ?
C10B C11B H11C 112.1 . . ?
C12B C11B H11C 112.1 . . ?
C10B C11B H11D 112.1 . . ?
C12B C11B H11D 112.1 . . ?
H11C C11B H11D 109.7 . . ?
C13B C12B C11B 113(3) . . ?
C13B C12B H12C 109.1 . . ?
C11B C12B H12C 109.1 . . ?
C13B C12B H12D 109.1 . . ?
C11B C12B H12D 109.1 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 117(3) . . ?
C14B C13B H13C 108.1 . . ?
C12B C13B H13C 108.1 . . ?
C14B C13B H13D 108.1 . . ?
C12B C13B H13D 108.1 . . ?
H13C C13B H13D 107.3 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C9B C10D C11D 111(3) . . ?
C9B C10D H10U 109.5 . . ?
C11D C10D H10U 109.5 . . ?
C9B C10D H10V 109.5 . . ?
C11D C10D H10V 109.5 . . ?
H10U C10D H10V 108.1 . . ?
C12D C11D C10D 126(3) . . ?
C12D C11D H11U 105.9 . . ?
C10D C11D H11U 105.9 . . ?
C12D C11D H11V 105.9 . . ?
C10D C11D H11V 105.9 . . ?
H11U C11D H11V 106.2 . . ?
C11D C12D C13D 106(3) . . ?
C11D C12D H12U 110.5 . . ?
C13D C12D H12U 110.5 . . ?
C11D C12D H12V 110.5 . . ?
C13D C12D H12V 110.5 . . ?
H12U C12D H12V 108.7 . . ?
C14D C13D C12D 109(3) . . ?
C14D C13D H13U 109.8 . . ?
C12D C13D H13U 109.8 . . ?
C14D C13D H13V 109.8 . . ?
C12D C13D H13V 109.8 . . ?
H13U C13D H13V 108.3 . . ?
C13D C14D H14U 109.5 . . ?
C13D C14D H14V 109.5 . . ?
H14U C14D H14V 109.5 . . ?
C13D C14D H14W 109.5 . . ?
H14U C14D H14W 109.5 . . ?
H14V C14D H14W 109.5 . . ?
O1C C1C O2C 123.1(7) . . ?
O1C C1C C2C 125.1(7) . . ?
O2C C1C C2C 111.8(6) . . ?
C1C C2C C3C 109.0(6) . . ?
C1C C2C C15C 111.5(6) . . ?
C3C C2C C15C 111.2(7) . . ?
C1C C2C H2C 108.3 . . ?
C3C C2C H2C 108.3 . . ?
C15C C2C H2C 108.3 . . ?
O3C C3C C4C 111.9(6) . . ?
O3C C3C C2C 108.3(6) . . ?
C4C C3C C2C 113.0(6) . . ?
O3C C3C H3C 107.8 . . ?
C4C C3C H3C 107.8 . . ?
C2C C3C H3C 107.8 . . ?
C3C C4C C5C 113.6(7) . . ?
C3C C4C H4E 108.8 . . ?
C5C C4C H4E 108.8 . . ?
C3C C4C H4F 108.8 . . ?
C5C C4C H4F 108.8 . . ?
H4E C4C H4F 107.7 . . ?
C6C C5C C4C 111.0(8) . . ?
C6C C5C H5E 109.4 . . ?
C4C C5C H5E 109.4 . . ?
C6C C5C H5F 109.4 . . ?
C4C C5C H5F 109.4 . . ?
H5E C5C H5F 108.0 . . ?
C5C C6C C7C 115.1(7) . . ?
C5C C6C H6E 108.5 . . ?
C7C C6C H6E 108.5 . . ?
C5C C6C H6F 108.5 . . ?
C7C C6C H6F 108.5 . . ?
H6E C6C H6F 107.5 . . ?
C8C C7C C6C 117.0(9) . . ?
C8C C7C H7E 108.0 . . ?
C6C C7C H7E 108.0 . . ?
C8C C7C H7F 108.0 . . ?
C6C C7C H7F 108.0 . . ?
H7E C7C H7F 107.3 . . ?
O5C C8C C9C 111.8(14) . . ?
O5C C8C C7C 108.4(6) . . ?
C9C C8C C7C 118.3(14) . . ?
O5C C8C C9F 102(2) . . ?
C7C C8C C9F 111(2) . . ?
O5C C8C H8C 105.8 . . ?
C9C C8C H8C 105.8 . . ?
C7C C8C H8C 105.8 . . ?
C2C C15C H15G 109.5 . . ?
C2C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C2C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
O2C C16C C17C 107.7(5) . . ?
O2C C16C C20C 109.5(5) . . ?
C17C C16C C20C 112.7(6) . . ?
O2C C16C H16C 109.0 . . ?
C17C C16C H16C 109.0 . . ?
C20C C16C H16C 109.0 . . ?
C16C C17C C18C 112.4(6) . . ?
C16C C17C C19C 111.3(8) . . ?
C18C C17C C19C 110.8(7) . . ?
C16C C17C H17C 107.3 . . ?
C18C C17C H17C 107.3 . . ?
C19C C17C H17C 107.3 . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17C C19C H19G 109.5 . . ?
C17C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C17C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
O6C C20C N1C 123.5(6) . . ?
O6C C20C C16C 119.8(6) . . ?
N1C C20C C16C 116.7(6) . . ?
N1C C21C C29C 113.8(6) . . ?
N1C C21C C22C 110.8(5) . . ?
C29C C21C C22C 109.3(6) . . ?
N1C C21C H21C 107.6 . . ?
C29C C21C H21C 107.6 . . ?
C22C C21C H21C 107.6 . . ?
C23C C22C C21C 115.6(6) . . ?
C23C C22C H22E 108.4 . . ?
C21C C22C H22E 108.4 . . ?
C23C C22C H22F 108.4 . . ?
C21C C22C H22F 108.4 . . ?
H22E C22C H22F 107.4 . . ?
C24C C23C C28C 116.8(7) . . ?
C24C C23C C22C 121.5(8) . . ?
C28C C23C C22C 121.8(7) . . ?
C25C C24C C23C 121.7(10) . . ?
C25C C24C H24C 119.1 . . ?
C23C C24C H24C 119.1 . . ?
C24C C25C C26C 120.8(9) . . ?
C24C C25C H25C 119.6 . . ?
C26C C25C H25C 119.6 . . ?
C25C C26C C27C 118.8(8) . . ?
C25C C26C H26C 120.6 . . ?
C27C C26C H26C 120.6 . . ?
C28C C27C C26C 120.3(10) . . ?
C28C C27C H27C 119.8 . . ?
C26C C27C H27C 119.8 . . ?
C27C C28C C23C 121.5(8) . . ?
C27C C28C H28C 119.3 . . ?
C23C C28C H28C 119.3 . . ?
O4C C29C O5C 124.0(6) . . ?
O4C C29C C21C 122.1(7) . . ?
O5C C29C C21C 113.9(6) . . ?
C20C N1C C21C 122.4(5) . . ?
C20C N1C H1NC 118.8 . . ?
C21C N1C H1NC 118.8 . . ?
C1C O2C C16C 119.3(5) . . ?
C3C O3C H3CO 109.3 . . ?
C29C O5C C8C 118.2(6) . . ?
C8C C9C C10C 108.3(15) . . ?
C8C C9C H9E 110.0 . . ?
C10C C9C H9E 110.0 . . ?
C8C C9C H9F 110.0 . . ?
C10C C9C H9F 110.0 . . ?
H9E C9C H9F 108.4 . . ?
C11C C10C C9C 116(2) . . ?
C11C C10C H10E 108.3 . . ?
C9C C10C H10E 108.3 . . ?
C11C C10C H10F 108.3 . . ?
C9C C10C H10F 108.3 . . ?
H10E C10C H10F 107.4 . . ?
C12C C11C C10C 120(2) . . ?
C12C C11C H11E 107.2 . . ?
C10C C11C H11E 107.2 . . ?
C12C C11C H11F 107.2 . . ?
C10C C11C H11F 107.2 . . ?
H11E C11C H11F 106.9 . . ?
C11C C12C C13C 110(2) . . ?
C11C C12C H12E 109.8 . . ?
C13C C12C H12E 109.8 . . ?
C11C C12C H12F 109.8 . . ?
C13C C12C H12F 109.8 . . ?
H12E C12C H12F 108.2 . . ?
C12C C13C C14C 106(3) . . ?
C12C C13C H13E 110.5 . . ?
C14C C13C H13E 110.5 . . ?
C12C C13C H13F 110.5 . . ?
C14C C13C H13F 110.5 . . ?
H13E C13C H13F 108.7 . . ?
C13C C14C H14G 109.5 . . ?
C13C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C13C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C10F C9F C8C 124(3) . . ?
C10F C9F H9R 106.4 . . ?
C8C C9F H9R 106.4 . . ?
C10F C9F H9S 106.4 . . ?
C8C C9F H9S 106.4 . . ?
H9R C9F H9S 106.5 . . ?
C11F C10F C9F 120(4) . . ?
C11F C10F H10R 107.2 . . ?
C9F C10F H10R 107.2 . . ?
C11F C10F H10S 107.2 . . ?
C9F C10F H10S 107.2 . . ?
H10R C10F H10S 106.9 . . ?
C12F C11F C10F 101(3) . . ?
C12F C11F C13F 53.2(18) . . ?
C10F C11F C13F 154(3) . . ?
C12F C11F H11R 111.6 . . ?
C10F C11F H11R 111.6 . . ?
C13F C11F H11R 78.9 . . ?
C12F C11F H11S 111.6 . . ?
C10F C11F H11S 111.6 . . ?
C13F C11F H11S 85.6 . . ?
H11R C11F H11S 109.4 . . ?
C11F C12F C13F 77(3) . . ?
C11F C12F H12R 115.7 . . ?
C13F C12F H12R 115.7 . . ?
C11F C12F H12S 115.7 . . ?
C13F C12F H12S 115.7 . . ?
H12R C12F H12S 112.7 . . ?
C14F C13F C12F 105(5) . . ?
C14F C13F C11F 120(5) . . ?
C12F C13F C11F 50.2(17) . . ?
C14F C13F H13R 110.8 . . ?
C12F C13F H13R 110.8 . . ?
C11F C13F H13R 128.8 . . ?
C14F C13F H13S 110.8 . . ?
C12F C13F H13S 110.8 . . ?
C11F C13F H13S 60.7 . . ?
H13R C13F H13S 108.8 . . ?
C13F C14F H14R 109.5 . . ?
C13F C14F H14S 109.5 . . ?
H14R C14F H14S 109.5 . . ?
C13F C14F H14T 109.5 . . ?
H14R C14F H14T 109.5 . . ?
H14S C14F H14T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C15A -19.5(10) . . . . ?
O2A C1A C2A C15A 164.0(6) . . . . ?
O1A C1A C2A C3A 103.8(8) . . . . ?
O2A C1A C2A C3A -72.7(7) . . . . ?
C1A C2A C3A O3A 75.1(8) . . . . ?
C15A C2A C3A O3A -162.0(7) . . . . ?
C1A C2A C3A C4A -46.9(8) . . . . ?
C15A C2A C3A C4A 76.0(9) . . . . ?
O3A C3A C4A C5A 57.9(9) . . . . ?
C2A C3A C4A C5A -177.7(8) . . . . ?
C3A C4A C5A C6A 171.3(9) . . . . ?
C4A C5A C6A C7A 57.4(16) . . . . ?
C5A C6A C7A C8A 64.4(15) . . . . ?
C6A C7A C8A C9A 166.9(8) . . . . ?
C6A C7A C8A O5A -69.6(11) . . . . ?
C7A C8A C9A C10A -165.5(9) . . . . ?
O5A C8A C9A C10A 71.3(11) . . . . ?
C8A C9A C10A C11A 178.0(9) . . . . ?
C9A C10A C11A C12A -164.7(10) . . . . ?
C10A C11A C12A C13A 71.5(16) . . . . ?
C11A C12A C13A C14A 177.4(14) . . . . ?
O2A C16A C17A C18A 64.0(8) . . . . ?
C20A C16A C17A C18A -56.5(8) . . . . ?
O2A C16A C17A C19A -60.7(8) . . . . ?
C20A C16A C17A C19A 178.8(7) . . . . ?
O2A C16A C20A O6A 177.0(6) . . . . ?
C17A C16A C20A O6A -61.6(8) . . . . ?
O2A C16A C20A N1A -2.4(8) . . . . ?
C17A C16A C20A N1A 119.0(6) . . . . ?
N1A C21A C29A O4A -155.1(12) . . . . ?
C22D C21A C29A O4A -32(2) . . . . ?
C22A C21A C29A O4A -31(2) . . . . ?
N1A C21A C29A O5A 27.6(12) . . . . ?
C22D C21A C29A O5A 150.9(18) . . . . ?
C22A C21A C29A O5A 151.8(18) . . . . ?
O6A C20A N1A C21A -2.0(10) . . . . ?
C16A C20A N1A C21A 177.3(6) . . . . ?
C22D C21A N1A C20A 140.8(19) . . . . ?
C29A C21A N1A C20A -95.4(9) . . . . ?
C22A C21A N1A C20A 139.5(17) . . . . ?
O1A C1A O2A C16A -11.6(9) . . . . ?
C2A C1A O2A C16A 165.0(5) . . . . ?
C20A C16A O2A C1A -115.7(6) . . . . ?
C17A C16A O2A C1A 121.8(6) . . . . ?
O4A C29A O5A C8A -6.4(18) . . . . ?
C21A C29A O5A C8A 170.8(9) . . . . ?
C9A C8A O5A C29A -106.8(11) . . . . ?
C7A C8A O5A C29A 124.5(11) . . . . ?
N1A C21A C22A C23A -64(3) . . . . ?
C29A C21A C22A C23A 170(2) . . . . ?
C21A C22A C23A C24A 94(3) . . . . ?
C21A C22A C23A C28A -91(3) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C22A C23A C24A C25A 176(3) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C22A C23A C28A C27A -176(3) . . . . ?
N1A C21A C22D C23D -81(2) . . . . ?
C29A C21A C22D C23D 153.5(16) . . . . ?
C21A C22D C23D C24D 96(2) . . . . ?
C21A C22D C23D C28D -80(2) . . . . ?
C28D C23D C24D C25D 0.0 . . . . ?
C22D C23D C24D C25D -176(2) . . . . ?
C23D C24D C25D C26D 0.0 . . . . ?
C24D C25D C26D C27D 0.0 . . . . ?
C25D C26D C27D C28D 0.0 . . . . ?
C26D C27D C28D C23D 0.0 . . . . ?
C24D C23D C28D C27D 0.0 . . . . ?
C22D C23D C28D C27D 176(2) . . . . ?
O1B C1B C2B C3B 104.7(9) . . . . ?
O2B C1B C2B C3B -73.4(9) . . . . ?
O1B C1B C2B C15B -18.6(15) . . . . ?
O2B C1B C2B C15B 163.3(9) . . . . ?
C1B C2B C3B O3B 75.2(9) . . . . ?
C15B C2B C3B O3B -163.8(7) . . . . ?
C1B C2B C3B C4B -46.3(10) . . . . ?
C15B C2B C3B C4B 74.7(9) . . . . ?
O3B C3B C4B C5B 58.5(11) . . . . ?
C2B C3B C4B C5B -176.8(9) . . . . ?
C3B C4B C5B C6B 175.0(11) . . . . ?
C4B C5B C6B C7B 58.6(17) . . . . ?
C5B C6B C7B C8B 67.2(16) . . . . ?
C6B C7B C8B C9B 162.2(13) . . . . ?
C6B C7B C8B O5B -77.9(13) . . . . ?
C7B C8B C9B C10B -169.8(18) . . . . ?
O5B C8B C9B C10B 70(2) . . . . ?
C7B C8B C9B C10D 161(2) . . . . ?
O5B C8B C9B C10D 41(3) . . . . ?
O2B C16B C17B C19B -61.0(9) . . . . ?
C20B C16B C17B C19B 179.0(8) . . . . ?
O2B C16B C17B C18B 62.9(10) . . . . ?
C20B C16B C17B C18B -57.0(11) . . . . ?
O2B C16B C20B O6B 177.7(7) . . . . ?
C17B C16B C20B O6B -60.0(10) . . . . ?
O2B C16B C20B N1B -2.7(8) . . . . ?
C17B C16B C20B N1B 119.6(7) . . . . ?
N1B C21B C22B C23B -60.0(10) . . . . ?
C29B C21B C22B C23B 174.0(8) . . . . ?
C21B C22B C23B C24B 103.9(11) . . . . ?
C21B C22B C23B C28B -74.6(10) . . . . ?
C28B C23B C24B C25B -1.3(14) . . . . ?
C22B C23B C24B C25B -179.7(9) . . . . ?
C23B C24B C25B C26B 3.4(17) . . . . ?
C24B C25B C26B C27B -2.6(17) . . . . ?
C25B C26B C27B C28B -0.1(16) . . . . ?
C24B C23B C28B C27B -1.3(14) . . . . ?
C22B C23B C28B C27B 177.2(9) . . . . ?
C26B C27B C28B C23B 2.1(15) . . . . ?
N1B C21B C29B O4B -153.5(12) . . . . ?
C22B C21B C29B O4B -31.0(16) . . . . ?
N1B C21B C29B O5B 29.3(13) . . . . ?
C22B C21B C29B O5B 151.8(10) . . . . ?
O6B C20B N1B C21B -1.6(11) . . . . ?
C16B C20B N1B C21B 178.8(7) . . . . ?
C29B C21B N1B C20B -97.9(10) . . . . ?
C22B C21B N1B C20B 137.4(8) . . . . ?
O1B C1B O2B C16B -13.2(11) . . . . ?
C2B C1B O2B C16B 165.0(7) . . . . ?
C20B C16B O2B C1B -118.5(6) . . . . ?
C17B C16B O2B C1B 119.3(7) . . . . ?
O4B C29B O5B C8B -7(2) . . . . ?
C21B C29B O5B C8B 170.3(10) . . . . ?
C7B C8B O5B C29B 132.0(12) . . . . ?
C9B C8B O5B C29B -103.6(14) . . . . ?
C8B C9B C10B C11B 172(2) . . . . ?
C9B C10B C11B C12B -175(3) . . . . ?
C10B C11B C12B C13B 96(4) . . . . ?
C11B C12B C13B C14B 162(3) . . . . ?
C8B C9B C10D C11D 85(4) . . . . ?
C9B C10D C11D C12D 124(5) . . . . ?
C10D C11D C12D C13D 170(4) . . . . ?
C11D C12D C13D C14D 145(5) . . . . ?
O1C C1C C2C C3C 105.0(8) . . . . ?
O2C C1C C2C C3C -73.2(7) . . . . ?
O1C C1C C2C C15C -18.2(10) . . . . ?
O2C C1C C2C C15C 163.6(7) . . . . ?
C1C C2C C3C O3C 70.8(7) . . . . ?
C15C C2C C3C O3C -165.8(6) . . . . ?
C1C C2C C3C C4C -53.8(8) . . . . ?
C15C C2C C3C C4C 69.6(8) . . . . ?
O3C C3C C4C C5C 58.1(9) . . . . ?
C2C C3C C4C C5C -179.2(7) . . . . ?
C3C C4C C5C C6C 171.7(7) . . . . ?
C4C C5C C6C C7C 61.3(12) . . . . ?
C5C C6C C7C C8C 64.1(11) . . . . ?
C6C C7C C8C O5C -78.2(10) . . . . ?
C6C C7C C8C C9C 153.3(13) . . . . ?
C6C C7C C8C C9F 170.0(19) . . . . ?
O2C C16C C17C C18C 64.9(9) . . . . ?
C20C C16C C17C C18C -56.0(9) . . . . ?
O2C C16C C17C C19C -60.1(9) . . . . ?
C20C C16C C17C C19C 179.0(7) . . . . ?
O2C C16C C20C O6C 179.5(5) . . . . ?
C17C C16C C20C O6C -60.7(8) . . . . ?
O2C C16C C20C N1C 0.0(7) . . . . ?
C17C C16C C20C N1C 119.8(6) . . . . ?
N1C C21C C22C C23C -60.1(8) . . . . ?
C29C C21C C22C C23C 173.8(6) . . . . ?
C21C C22C C23C C24C 120.7(9) . . . . ?
C21C C22C C23C C28C -59.7(10) . . . . ?
C28C C23C C24C C25C 0.1(15) . . . . ?
C22C C23C C24C C25C 179.7(10) . . . . ?
C23C C24C C25C C26C -1.1(19) . . . . ?
C24C C25C C26C C27C 3.0(18) . . . . ?
C25C C26C C27C C28C -4.1(17) . . . . ?
C26C C27C C28C C23C 3.2(16) . . . . ?
C24C C23C C28C C27C -1.2(14) . . . . ?
C22C C23C C28C C27C 179.2(9) . . . . ?
N1C C21C C29C O4C -164.1(7) . . . . ?
C22C C21C C29C O4C -39.7(10) . . . . ?
N1C C21C C29C O5C 17.5(9) . . . . ?
C22C C21C C29C O5C 142.0(6) . . . . ?
O6C C20C N1C C21C 2.2(9) . . . . ?
C16C C20C N1C C21C -178.3(5) . . . . ?
C29C C21C N1C C20C -107.9(7) . . . . ?
C22C C21C N1C C20C 128.5(6) . . . . ?
O1C C1C O2C C16C -7.4(9) . . . . ?
C2C C1C O2C C16C 170.8(5) . . . . ?
C17C C16C O2C C1C 124.1(6) . . . . ?
C20C C16C O2C C1C -113.1(6) . . . . ?
O4C C29C O5C C8C -3.8(11) . . . . ?
C21C C29C O5C C8C 174.6(7) . . . . ?
C9C C8C O5C C29C -84.2(14) . . . . ?
C7C C8C O5C C29C 143.7(8) . . . . ?
C9F C8C O5C C29C -99(2) . . . . ?
O5C C8C C9C C10C -69(2) . . . . ?
C7C C8C C9C C10C 58(3) . . . . ?
C8C C9C C10C C11C 168(2) . . . . ?
C9C C10C C11C C12C -49(4) . . . . ?
C10C C11C C12C C13C -78(4) . . . . ?
C11C C12C C13C C14C -164(3) . . . . ?
O5C C8C C9F C10F -42(5) . . . . ?
C7C C8C C9F C10F 73(5) . . . . ?
C8C C9F C10F C11F 108(5) . . . . ?
C9F C10F C11F C12F 107(4) . . . . ?
C9F C10F C11F C13F 116(10) . . . . ?
C10F C11F C12F C13F 175(4) . . . . ?
C11F C12F C13F C14F 117(5) . . . . ?
C12F C11F C13F C14F -85(5) . . . . ?
C10F C11F C13F C14F -96(10) . . . . ?
C10F C11F C13F C12F -11(10) . . . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.072

