# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20190524_pms-41
_database_code_depnum_ccdc_archive 'CCDC 1959107'
loop_
_audit_author_name
_audit_author_address
'Hanli Ruan'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H77 N O6'
_chemical_formula_sum            'C57 H77 N O6'
_chemical_formula_weight         872.19
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.0080(10)
_cell_length_b                   13.0066(10)
_cell_length_c                   34.139(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5332.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45737
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5460
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.978
_diffrn_reflns_theta_max         64.978
_diffrn_reflns_theta_min         3.637
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   9.00   0.50    0.50    --    0.00 -82.00 120.00   52
  2  ω    -89.00 -37.00   0.50    0.50    --    0.00 -38.00  90.00  104
  3  ω    -32.00  30.00   0.50    0.50    --    0.00 -82.00-180.00  124
  4  ω    -31.00  30.00   0.50    0.50    --    0.00 -82.00  60.00  122
  5  ω    -43.00   1.00   0.50    0.50    --    0.00 -77.00 -90.00   88
  6  ω    -45.00 -13.00   0.50    0.50    --    0.00 -77.00 -30.00   64
  7  ω    -13.00  12.00   0.50    0.50    --    0.00 -38.00  90.00   50
  8  ω     55.00 105.00   0.50    1.00    --   94.60 -82.00 -30.00  100
  9  ω     71.00 175.00   0.50    1.00    --   94.60  15.00 -30.00  208
 10  ω     67.00 111.00   0.50    1.00    --   94.60 -30.00 -30.00   88
 11  ω     47.00 118.00   0.50    1.00    --   94.60 -61.00  90.00  142
 12  ω      7.00 117.00   0.50    1.00    --   94.60 -61.00-120.00  220
 13  ω     18.00  44.00   0.50    1.00    --   94.60 -61.00  90.00   52
 14  ω     13.00 107.00   0.50    1.00    --   94.60 -61.00  30.00  188
 15  ω      5.00  31.00   0.50    1.00    --   94.60 -82.00  90.00   52
 16  ω      9.00  51.00   0.50    1.00    --   94.60 -45.00-180.00   84
 17  ω      6.00  94.00   0.50    1.00    --   94.60 -15.00  60.00  176
 18  ω     82.00 126.00   0.50    1.00    --   94.60 -82.00  90.00   88
 19  ω     19.00 121.00   0.50    1.00    --   94.60 -82.00  30.00  204
 20  ω      8.00 126.00   0.50    1.00    --   94.60 -82.00-120.00  236
 21  ω     84.00 174.00   0.50    1.00    --   94.60  30.00   0.00  180
 22  ω     70.00 105.00   0.50    1.00    --   94.60 -82.00-150.00   70
 23  ω     13.00  38.00   0.50    1.00    --   94.60 -82.00 -60.00   50
 24  ω     95.00 121.00   0.50    1.00    --   94.60 -82.00 -60.00   52
 25  ω     76.00 101.00   0.50    1.00    --   94.60 -82.00   0.00   50
 26  ω     16.00  41.00   0.50    1.00    --   94.60 -30.00 -30.00   50
 27  ω     84.00 110.00   0.50    1.00    --   94.60 -82.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138122000
_diffrn_orient_matrix_UB_12      -0.0515967000
_diffrn_orient_matrix_UB_13      0.0403243000
_diffrn_orient_matrix_UB_21      -0.0897576000
_diffrn_orient_matrix_UB_22      0.0717499000
_diffrn_orient_matrix_UB_23      0.0171203000
_diffrn_orient_matrix_UB_31      -0.0906395000
_diffrn_orient_matrix_UB_32      -0.0788553000
_diffrn_orient_matrix_UB_33      -0.0108158000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8920
_reflns_number_total             9055
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 3878 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(2)
_refine_ls_extinction_coef       0.00076(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+1.8393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1' of O1', All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H2A of O2
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Riding coordinates:
 O1'(H1')
3.b Ternary CH refined with riding coordinates:
 C3(H3), C3'(H3'), C4(H4), C5(H5), C7(H7), C7'(H7'), C8(H8), C9'(H9'),
 C15'(H15'), C16(H16), C17'(H17'), C20'(H20'), C21(H21), C22(H22), C24'(H24'),
 C25'(H25')
3.c Secondary CH2 refined with riding coordinates:
 C1'(H1'A,H1'B), C2'(H2'A,H2'B), C4'(H4'A,H4'B), C10(H10A,H10B), C11'(H11D,
 H11E), C12'(H12C,H12D), C15(H15A,H15B), C16'(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B)
3.d Aromatic/amide H refined with riding coordinates:
 C6'(H6'), C13(H13), C14(H14), C22'(H22'), C23'(H23'), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), N2(H2)
3.e X=CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18'(H18C,H18D,H18E), C19'(H19C,H19D,H19E), C21'(H21A,
 H21B,H21C), C24(H24A,H24B,H24C), C26'(H26A,H26B,H26C), C27'(H27A,H27B,H27C),
 C28'(H28A,H28B,H28C)
3.g Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.6999(2) 0.55515(19) 0.74944(7) 0.0296(5) Uani 1 1 d . . . . .
C1' C 1.0953(2) 0.80840(19) 0.64396(7) 0.0337(5) Uani 1 1 d . . . . .
H1'A H 1.0963 0.8537 0.6214 0.040 Uiso 1 1 calc R . . . .
H1'B H 1.0283 0.8234 0.6587 0.040 Uiso 1 1 calc R . . . .
C2' C 1.1960(2) 0.8329(2) 0.66955(8) 0.0368(6) Uani 1 1 d . . . . .
H2'A H 1.2635 0.8261 0.6542 0.044 Uiso 1 1 calc R . . . .
H2'B H 1.1912 0.9034 0.6787 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8045(2) 0.69764(18) 0.77237(6) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.7695 0.7607 0.7822 0.034 Uiso 1 1 calc R . . . .
C3' C 1.2011(2) 0.76129(19) 0.70423(7) 0.0303(5) Uani 1 1 d . . . . .
H3' H 1.1334 0.7691 0.7200 0.036 Uiso 1 1 calc R . . . .
C4 C 0.81086(19) 0.70113(18) 0.72674(6) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.8862 0.6814 0.7187 0.031 Uiso 1 1 calc R . . . .
C4' C 1.2101(2) 0.65172(19) 0.68992(7) 0.0321(5) Uani 1 1 d . . . . .
H4'A H 1.2810 0.6430 0.6767 0.039 Uiso 1 1 calc R . . . .
H4'B H 1.2093 0.6059 0.7123 0.039 Uiso 1 1 calc R . . . .
C5 C 0.78528(19) 0.80892(17) 0.71006(6) 0.0255(5) Uani 1 1 d . . . . .
H5 H 0.7911 0.8038 0.6815 0.031 Uiso 1 1 calc R . . . .
C5' C 1.1181(2) 0.62121(18) 0.66242(7) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.6672(2) 0.83970(18) 0.71912(6) 0.0281(5) Uani 1 1 d . . . . .
C6' C 1.0708(2) 0.52924(19) 0.66508(7) 0.0319(5) Uani 1 1 d . . . . .
H6' H 1.0902 0.4887 0.6865 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5788(2) 0.75687(18) 0.71294(7) 0.0282(5) Uani 1 1 d . . . . .
H7 H 0.5486 0.7368 0.7385 0.034 Uiso 1 1 calc R . . . .
C7' C 0.9889(2) 0.48522(18) 0.63661(7) 0.0301(5) Uani 1 1 d . . . . .
H7' H 1.0306 0.4359 0.6206 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6233(2) 0.66082(18) 0.69225(6) 0.0262(5) Uani 1 1 d . . . . .
H8 H 0.6460 0.6823 0.6659 0.031 Uiso 1 1 calc R . . . .
C8' C 0.9431(2) 0.56381(18) 0.60862(7) 0.0291(5) Uani 1 1 d . . . . .
C9 C 0.7290(2) 0.61773(17) 0.71260(6) 0.0260(5) Uani 1 1 d . . . . .
C9' C 0.9676(2) 0.67596(18) 0.61607(7) 0.0290(5) Uani 1 1 d . . . . .
H9' H 0.9210 0.6951 0.6385 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9196(2) 0.6852(2) 0.79070(7) 0.0330(5) Uani 1 1 d . . . . .
H10A H 0.9523 0.6218 0.7812 0.040 Uiso 1 1 calc R . . . .
H10B H 0.9665 0.7413 0.7819 0.040 Uiso 1 1 calc R . . . .
C10' C 1.0889(2) 0.69616(18) 0.62932(7) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.8717(2) 0.88799(19) 0.72324(7) 0.0324(5) Uani 1 1 d . . . . .
H11A H 0.8627 0.9014 0.7507 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.8615 0.9506 0.7088 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.9451 0.8616 0.7185 0.049 Uiso 1 1 calc GR . . . .
C11' C 0.9255(2) 0.7411(2) 0.58187(8) 0.0370(6) Uani 1 1 d . . . . .
H11D H 0.9770 0.7350 0.5601 0.044 Uiso 1 1 calc R . . . .
H11E H 0.9234 0.8127 0.5897 0.044 Uiso 1 1 calc R . . . .
C12 C 0.6358(2) 0.9318(2) 0.73107(7) 0.0336(5) Uani 1 1 d . . . . .
H12A H 0.6884 0.9835 0.7345 0.040 Uiso 1 1 calc R . . . .
H12B H 0.5610 0.9449 0.7361 0.040 Uiso 1 1 calc R . . . .
C12' C 0.8087(2) 0.70777(19) 0.56847(8) 0.0375(6) Uani 1 1 d . . . . .
H12C H 0.7832 0.7537 0.5480 0.045 Uiso 1 1 calc R . . . .
H12D H 0.7574 0.7135 0.5903 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5336(2) 0.58156(19) 0.68710(7) 0.0300(5) Uani 1 1 d . . . . .
H13 H 0.4936 0.5618 0.7092 0.036 Uiso 1 1 calc R . . . .
C13' C 0.8073(2) 0.59597(19) 0.55296(7) 0.0326(5) Uani 1 1 d . . . . .
C14 C 0.5078(2) 0.53810(19) 0.65343(7) 0.0336(6) Uani 1 1 d . . . . .
H14 H 0.5420 0.5648 0.6312 0.040 Uiso 1 1 calc R . . . .
C14' C 0.8724(2) 0.52993(18) 0.58168(6) 0.0299(5) Uani 1 1 d . . . . .
C15 C 0.4288(2) 0.4498(2) 0.64719(7) 0.0357(6) Uani 1 1 d . . . . .
H15A H 0.3817 0.4638 0.6247 0.043 Uiso 1 1 calc R . . . .
H15B H 0.3814 0.4421 0.6700 0.043 Uiso 1 1 calc R . . . .
C15' C 0.8275(2) 0.42133(18) 0.58338(7) 0.0315(5) Uani 1 1 d . . . . .
H15' H 0.8816 0.3723 0.5727 0.038 Uiso 1 1 calc R . . . .
C16 C 0.4948(2) 0.34872(19) 0.64022(7) 0.0353(6) Uani 1 1 d . . . . .
H16 H 0.5658 0.3679 0.6281 0.042 Uiso 1 1 calc R . . . .
C16' C 0.7225(2) 0.42642(18) 0.55743(7) 0.0332(6) Uani 1 1 d . . . . .
H16A H 0.6622 0.3874 0.5691 0.040 Uiso 1 1 calc R . . . .
H16B H 0.7378 0.3987 0.5316 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5220(3) 0.2981(2) 0.67920(8) 0.0437(7) Uani 1 1 d . . . . .
H17A H 0.4538 0.2695 0.6899 0.052 Uiso 1 1 calc R . . . .
H17B H 0.5474 0.3509 0.6972 0.052 Uiso 1 1 calc R . . . .
C17' C 0.6917(2) 0.54134(18) 0.55474(7) 0.0309(5) Uani 1 1 d . . . . .
H17' H 0.6583 0.5600 0.5800 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6100(3) 0.2126(2) 0.67800(8) 0.0412(6) Uani 1 1 d . . . . .
H18A H 0.6045 0.1724 0.7018 0.049 Uiso 1 1 calc R . . . .
H18B H 0.5936 0.1673 0.6562 0.049 Uiso 1 1 calc R . . . .
C18' C 0.8591(3) 0.5901(2) 0.51183(7) 0.0452(7) Uani 1 1 d . . . . .
H18C H 0.8135 0.6277 0.4937 0.068 Uiso 1 1 calc GR . . . .
H18D H 0.8635 0.5195 0.5037 0.068 Uiso 1 1 calc GR . . . .
H18E H 0.9325 0.6193 0.5124 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.7290(3) 0.2515(2) 0.67386(8) 0.0417(7) Uani 1 1 d . . . . .
H19A H 0.7796 0.1977 0.6823 0.050 Uiso 1 1 calc R . . . .
H19B H 0.7391 0.3097 0.6913 0.050 Uiso 1 1 calc R . . . .
C19' C 1.1729(2) 0.6776(2) 0.59596(8) 0.0437(7) Uani 1 1 d . . . . .
H19C H 1.1626 0.7285 0.5760 0.066 Uiso 1 1 calc GR . . . .
H19D H 1.1611 0.6104 0.5850 0.066 Uiso 1 1 calc GR . . . .
H19E H 1.2473 0.6821 0.6061 0.066 Uiso 1 1 calc GR . . . .
C20 C 0.7609(3) 0.28431(19) 0.63232(7) 0.0381(6) Uani 1 1 d . . . . .
C20' C 0.6037(2) 0.5646(2) 0.52323(7) 0.0396(6) Uani 1 1 d . . . . .
H20' H 0.6332 0.5425 0.4978 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7989(2) 0.39517(18) 0.62664(7) 0.0309(5) Uani 1 1 d . . . . .
H21 H 0.7350 0.4384 0.6336 0.037 Uiso 1 1 calc R . . . .
C21' C 0.5741(3) 0.6795(2) 0.52040(9) 0.0526(8) Uani 1 1 d . . . . .
H21A H 0.5550 0.7050 0.5459 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.5119 0.6883 0.5030 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.6370 0.7170 0.5105 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.8933(2) 0.42282(18) 0.65650(7) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.9254 0.3580 0.6658 0.036 Uiso 1 1 calc R . . . .
C22' C 0.4977(2) 0.50521(19) 0.53118(7) 0.0341(6) Uani 1 1 d . . . . .
H22' H 0.4705 0.5067 0.5567 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8533(2) 0.48140(18) 0.69213(7) 0.0284(5) Uani 1 1 d . . . . .
C23' C 0.4407(2) 0.4518(2) 0.50542(7) 0.0350(6) Uani 1 1 d . . . . .
H23' H 0.4701 0.4485 0.4802 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4358(3) 0.2770(2) 0.61177(10) 0.0520(8) Uani 1 1 d . . . . .
H24A H 0.3676 0.2532 0.6233 0.078 Uiso 1 1 calc GR . . . .
H24B H 0.4830 0.2193 0.6061 0.078 Uiso 1 1 calc GR . . . .
H24C H 0.4197 0.3133 0.5880 0.078 Uiso 1 1 calc GR . . . .
C24' C 0.3327(2) 0.3954(2) 0.51219(7) 0.0341(6) Uani 1 1 d . . . . .
H24' H 0.3093 0.4076 0.5393 0.041 Uiso 1 1 calc R . . . .
C25 C 0.9205(2) 0.6833(2) 0.83503(7) 0.0374(6) Uani 1 1 d . . . . .
C25' C 0.2400(2) 0.4354(2) 0.48467(7) 0.0377(6) Uani 1 1 d . . . . .
H25' H 0.2666 0.4274 0.4577 0.045 Uiso 1 1 calc R . . . .
C26 C 0.9865(3) 0.6130(3) 0.85452(9) 0.0642(10) Uani 1 1 d . . . . .
H26 H 1.0252 0.5635 0.8403 0.077 Uiso 1 1 calc R . . . .
C26' C 0.2172(3) 0.5493(2) 0.49126(10) 0.0536(8) Uani 1 1 d . . . . .
H26A H 0.1883 0.5594 0.5172 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.1638 0.5731 0.4724 0.080 Uiso 1 1 calc GR . . . .
H26C H 0.2852 0.5874 0.4883 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.9958(4) 0.6156(4) 0.89544(10) 0.0844(14) Uani 1 1 d . U . . .
H27 H 1.0425 0.5693 0.9081 0.101 Uiso 1 1 calc R . . . .
C27' C 0.1316(3) 0.3764(3) 0.48821(10) 0.0522(7) Uani 1 1 d . . . . .
H27A H 0.1444 0.3053 0.4822 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.0781 0.4042 0.4702 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.1036 0.3825 0.5145 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.9363(3) 0.6860(3) 0.91682(9) 0.0670(10) Uani 1 1 d . U . . .
H28 H 0.9417 0.6867 0.9440 0.080 Uiso 1 1 calc R . . . .
C28' C 0.3507(3) 0.2792(2) 0.50690(8) 0.0425(6) Uani 1 1 d . . . . .
H28A H 0.3613 0.2642 0.4796 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.2867 0.2427 0.5164 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.4154 0.2582 0.5213 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.8686(3) 0.7559(2) 0.89791(8) 0.0430(7) Uani 1 1 d . . . . .
H29 H 0.8275 0.8034 0.9123 0.052 Uiso 1 1 calc R . . . .
C30 C 0.8620(2) 0.75488(19) 0.85722(7) 0.0331(5) Uani 1 1 d . . . . .
H30 H 0.8176 0.8032 0.8446 0.040 Uiso 1 1 calc R . . . .
N2 N 0.73319(17) 0.61010(16) 0.78064(5) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.7135 0.5944 0.8041 0.037 Uiso 1 1 calc R . . . .
O1 O 0.65013(15) 0.47382(13) 0.74973(5) 0.0347(4) Uani 1 1 d . . . . .
O1' O 1.29720(14) 0.78049(14) 0.72827(5) 0.0349(4) Uani 1 1 d . . . . .
H1' H 1.2933 0.8492 0.7385 0.042 Uiso 1 1 d R . . . .
O2 O 0.49091(15) 0.79807(15) 0.68960(5) 0.0369(4) Uani 1 1 d . . . . .
H2A H 0.4310 0.7868 0.7003 0.055 Uiso 1 1 calc GR . . . .
O3 O 0.77690(13) 0.55300(12) 0.68226(4) 0.0264(3) Uani 1 1 d . . . . .
O4 O 0.88822(15) 0.46932(13) 0.72491(5) 0.0343(4) Uani 1 1 d . . . . .
O5 O 0.7545(2) 0.22468(14) 0.60526(5) 0.0489(5) 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 C9 1.538(3) . ?
C1 N2 1.343(3) . ?
C1 O1 1.215(3) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C1' C2' 1.525(4) . ?
C1' C10' 1.545(3) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' C3' 1.508(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.560(3) . ?
C3 C10 1.526(3) . ?
C3 N2 1.452(3) . ?
C3' H3' 0.9800 . ?
C3' C4' 1.510(3) . ?
C3' O1' 1.438(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.544(3) . ?
C4 C9 1.542(3) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C4' C5' 1.503(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.505(3) . ?
C5 C11 1.528(3) . ?
C5' C6' 1.328(4) . ?
C5' C10' 1.533(3) . ?
C6 C7 1.527(3) . ?
C6 C12 1.320(3) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.496(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.531(3) . ?
C7 O2 1.427(3) . ?
C7' H7' 0.9800 . ?
C7' C8' 1.503(3) . ?
C7' C22 1.562(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.551(3) . ?
C8 C13 1.501(3) . ?
C8' C9' 1.510(3) . ?
C8' C14' 1.327(4) . ?
C9 O3 1.454(3) . ?
C9' H9' 0.9800 . ?
C9' C10' 1.548(3) . ?
C9' C11' 1.528(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C25 1.514(3) . ?
C10' C19' 1.540(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11' H11D 0.9700 . ?
C11' H11E 0.9700 . ?
C11' C12' 1.538(4) . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' C13' 1.548(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.318(3) . ?
C13' C14' 1.520(3) . ?
C13' C17' 1.561(3) . ?
C13' C18' 1.537(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.505(3) . ?
C14' C15' 1.513(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.553(4) . ?
C15' H15' 0.9800 . ?
C15' C16' 1.542(4) . ?
C15' C21 1.554(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.520(4) . ?
C16 C24 1.521(4) . ?
C16' H16A 0.9700 . ?
C16' H16B 0.9700 . ?
C16' C17' 1.543(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.535(4) . ?
C17' H17' 0.9800 . ?
C17' C20' 1.538(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.523(4) . ?
C18' H18C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.530(3) . ?
C19' H19C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C20 C21 1.525(3) . ?
C20 O5 1.209(3) . ?
C20' H20' 0.9800 . ?
C20' C21' 1.540(4) . ?
C20' C22' 1.513(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.566(3) . ?
C21' H21A 0.9600 . ?
C21' H21B 0.9600 . ?
C21' H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.513(3) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.313(4) . ?
C23 O3 1.350(3) . ?
C23 O4 1.206(3) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.508(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24' H24' 0.9800 . ?
C24' C25' 1.547(4) . ?
C24' C28' 1.537(4) . ?
C25 C26 1.380(4) . ?
C25 C30 1.391(4) . ?
C25' H25' 0.9800 . ?
C25' C26' 1.523(4) . ?
C25' C27' 1.516(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.402(4) . ?
C26' H26A 0.9600 . ?
C26' H26B 0.9600 . ?
C26' H26C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.372(5) . ?
C27' H27A 0.9600 . ?
C27' H27B 0.9600 . ?
C27' H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.380(5) . ?
C28' H28A 0.9600 . ?
C28' H28B 0.9600 . ?
C28' H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.391(4) . ?
C30 H30 0.9300 . ?
N2 H2 0.8600 . ?
O1' H1' 0.9602 . ?
O2 H2A 0.8200 . ?

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
N2 C1 C9 107.42(19) . . ?
O1 C1 C9 125.4(2) . . ?
O1 C1 N2 127.1(2) . . ?
H1'A C1' H1'B 107.5 . . ?
C2' C1' H1'A 108.5 . . ?
C2' C1' H1'B 108.5 . . ?
C2' C1' C10' 115.0(2) . . ?
C10' C1' H1'A 108.5 . . ?
C10' C1' H1'B 108.5 . . ?
C1' C2' H2'A 109.5 . . ?
C1' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 108.1 . . ?
C3' C2' C1' 110.6(2) . . ?
C3' C2' H2'A 109.5 . . ?
C3' C2' H2'B 109.5 . . ?
C4 C3 H3 109.7 . . ?
C10 C3 H3 109.7 . . ?
C10 C3 C4 111.58(19) . . ?
N2 C3 H3 109.7 . . ?
N2 C3 C4 104.23(18) . . ?
N2 C3 C10 111.79(19) . . ?
C2' C3' H3' 109.5 . . ?
C2' C3' C4' 109.4(2) . . ?
C4' C3' H3' 109.5 . . ?
O1' C3' C2' 111.9(2) . . ?
O1' C3' H3' 109.5 . . ?
O1' C3' C4' 106.89(19) . . ?
C3 C4 H4 108.5 . . ?
C5 C4 C3 112.64(18) . . ?
C5 C4 H4 108.5 . . ?
C9 C4 C3 105.11(18) . . ?
C9 C4 H4 108.5 . . ?
C9 C4 C5 113.36(18) . . ?
C3' C4' H4'A 108.9 . . ?
C3' C4' H4'B 108.9 . . ?
H4'A C4' H4'B 107.7 . . ?
C5' C4' C3' 113.5(2) . . ?
C5' C4' H4'A 108.9 . . ?
C5' C4' H4'B 108.9 . . ?
C4 C5 H5 106.9 . . ?
C6 C5 C4 110.67(19) . . ?
C6 C5 H5 106.9 . . ?
C6 C5 C11 113.56(19) . . ?
C11 C5 C4 111.55(19) . . ?
C11 C5 H5 106.9 . . ?
C4' C5' C10' 117.4(2) . . ?
C6' C5' C4' 120.6(2) . . ?
C6' C5' C10' 121.7(2) . . ?
C5 C6 C7 116.01(19) . . ?
C12 C6 C5 125.1(2) . . ?
C12 C6 C7 118.9(2) . . ?
C5' C6' H6' 117.2 . . ?
C5' C6' C7' 125.6(2) . . ?
C7' C6' H6' 117.2 . . ?
C6 C7 H7 108.8 . . ?
C6 C7 C8 113.37(19) . . ?
C8 C7 H7 108.8 . . ?
O2 C7 C6 109.05(19) . . ?
O2 C7 H7 108.8 . . ?
O2 C7 C8 107.88(18) . . ?
C6' C7' H7' 106.1 . . ?
C6' C7' C8' 113.2(2) . . ?
C6' C7' C22 113.55(19) . . ?
C8' C7' H7' 106.1 . . ?
C8' C7' C22 111.1(2) . . ?
C22 C7' H7' 106.1 . . ?
C7 C8 H8 106.7 . . ?
C7 C8 C9 111.94(18) . . ?
C9 C8 H8 106.7 . . ?
C13 C8 C7 111.3(2) . . ?
C13 C8 H8 106.7 . . ?
C13 C8 C9 113.02(19) . . ?
C7' C8' C9' 118.6(2) . . ?
C14' C8' C7' 116.7(2) . . ?
C14' C8' C9' 124.2(2) . . ?
C1 C9 C4 105.12(17) . . ?
C1 C9 C8 111.86(19) . . ?
C4 C9 C8 114.05(19) . . ?
O3 C9 C1 111.46(18) . . ?
O3 C9 C4 112.21(18) . . ?
O3 C9 C8 102.36(16) . . ?
C8' C9' H9' 105.4 . . ?
C8' C9' C10' 113.4(2) . . ?
C8' C9' C11' 110.0(2) . . ?
C10' C9' H9' 105.4 . . ?
C11' C9' H9' 105.4 . . ?
C11' C9' C10' 116.1(2) . . ?
C3 C10 H10A 108.6 . . ?
C3 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C25 C10 C3 114.7(2) . . ?
C25 C10 H10A 108.6 . . ?
C25 C10 H10B 108.6 . . ?
C1' C10' C9' 107.6(2) . . ?
C5' C10' C1' 110.55(19) . . ?
C5' C10' C9' 108.84(19) . . ?
C5' C10' C19' 107.2(2) . . ?
C19' C10' C1' 110.8(2) . . ?
C19' C10' C9' 111.9(2) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9' C11' H11D 109.2 . . ?
C9' C11' H11E 109.2 . . ?
C9' C11' C12' 111.9(2) . . ?
H11D C11' H11E 107.9 . . ?
C12' C11' H11D 109.2 . . ?
C12' C11' H11E 109.2 . . ?
C6 C12 H12A 120.0 . . ?
C6 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C11' C12' H12C 109.2 . . ?
C11' C12' H12D 109.2 . . ?
C11' C12' C13' 112.1(2) . . ?
H12C C12' H12D 107.9 . . ?
C13' C12' H12C 109.2 . . ?
C13' C12' H12D 109.2 . . ?
C8 C13 H13 117.8 . . ?
C14 C13 C8 124.4(2) . . ?
C14 C13 H13 117.8 . . ?
C12' C13' C17' 115.1(2) . . ?
C14' C13' C12' 107.75(19) . . ?
C14' C13' C17' 100.09(19) . . ?
C14' C13' C18' 110.7(2) . . ?
C18' C13' C12' 110.8(2) . . ?
C18' C13' C17' 111.9(2) . . ?
C13 C14 H14 116.6 . . ?
C13 C14 C15 126.8(2) . . ?
C15 C14 H14 116.6 . . ?
C8' C14' C13' 126.1(2) . . ?
C8' C14' C15' 120.8(2) . . ?
C15' C14' C13' 111.6(2) . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.3(2) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14' C15' H15' 110.9 . . ?
C14' C15' C16' 103.27(19) . . ?
C14' C15' C21 108.63(18) . . ?
C16' C15' H15' 110.9 . . ?
C16' C15' C21 112.0(2) . . ?
C21 C15' H15' 110.9 . . ?
C15 C16 H16 107.0 . . ?
C17 C16 C15 110.0(2) . . ?
C17 C16 H16 107.0 . . ?
C17 C16 C24 113.1(2) . . ?
C24 C16 C15 112.3(2) . . ?
C24 C16 H16 107.0 . . ?
C15' C16' H16A 110.6 . . ?
C15' C16' H16B 110.6 . . ?
C15' C16' C17' 105.79(19) . . ?
H16A C16' H16B 108.7 . . ?
C17' C16' H16A 110.6 . . ?
C17' C16' H16B 110.6 . . ?
C16 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
C16 C17 C18 116.0(2) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C13' C17' H17' 106.6 . . ?
C16' C17' C13' 103.3(2) . . ?
C16' C17' H17' 106.6 . . ?
C20' C17' C13' 119.6(2) . . ?
C20' C17' C16' 113.4(2) . . ?
C20' C17' H17' 106.6 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.1(2) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C13' C18' H18C 109.5 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18C C18' H18D 109.5 . . ?
H18C C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.4(2) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C10' C19' H19C 109.5 . . ?
C10' C19' H19D 109.5 . . ?
C10' C19' H19E 109.5 . . ?
H19C C19' H19D 109.5 . . ?
H19C C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C21 C20 C19 117.2(2) . . ?
O5 C20 C19 120.9(2) . . ?
O5 C20 C21 121.9(2) . . ?
C17' C20' H20' 108.2 . . ?
C17' C20' C21' 113.2(2) . . ?
C21' C20' H20' 108.2 . . ?
C22' C20' C17' 110.6(2) . . ?
C22' C20' H20' 108.2 . . ?
C22' C20' C21' 108.2(3) . . ?
C15' C21 H21 106.1 . . ?
C15' C21 C22 114.1(2) . . ?
C20 C21 C15' 113.20(19) . . ?
C20 C21 H21 106.1 . . ?
C20 C21 C22 110.5(2) . . ?
C22 C21 H21 106.1 . . ?
C20' C21' H21A 109.5 . . ?
C20' C21' H21B 109.5 . . ?
C20' C21' H21C 109.5 . . ?
H21A C21' H21B 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 109.5 . . ?
C7' C22 C21 111.63(19) . . ?
C7' C22 H22 107.3 . . ?
C21 C22 H22 107.3 . . ?
C23 C22 C7' 108.73(19) . . ?
C23 C22 C21 114.1(2) . . ?
C23 C22 H22 107.3 . . ?
C20' C22' H22' 117.0 . . ?
C23' C22' C20' 126.0(2) . . ?
C23' C22' H22' 117.0 . . ?
O3 C23 C22 111.25(19) . . ?
O4 C23 C22 124.8(2) . . ?
O4 C23 O3 123.9(2) . . ?
C22' C23' H23' 116.4 . . ?
C22' C23' C24' 127.1(2) . . ?
C24' C23' H23' 116.4 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23' C24' H24' 108.2 . . ?
C23' C24' C25' 111.2(2) . . ?
C23' C24' C28' 109.9(2) . . ?
C25' C24' H24' 108.2 . . ?
C28' C24' H24' 108.2 . . ?
C28' C24' C25' 111.2(2) . . ?
C26 C25 C10 119.8(3) . . ?
C26 C25 C30 118.1(2) . . ?
C30 C25 C10 122.0(2) . . ?
C24' C25' H25' 107.5 . . ?
C26' C25' C24' 111.6(2) . . ?
C26' C25' H25' 107.5 . . ?
C27' C25' C24' 113.5(2) . . ?
C27' C25' H25' 107.5 . . ?
C27' C25' C26' 109.0(3) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C25' C26' H26A 109.5 . . ?
C25' C26' H26B 109.5 . . ?
C25' C26' H26C 109.5 . . ?
H26A C26' H26B 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C25' C27' H27A 109.5 . . ?
C25' C27' H27B 109.5 . . ?
C25' C27' H27C 109.5 . . ?
H27A C27' H27B 109.5 . . ?
H27A C27' H27C 109.5 . . ?
H27B C27' H27C 109.5 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C24' C28' H28A 109.5 . . ?
C24' C28' H28B 109.5 . . ?
C24' C28' H28C 109.5 . . ?
H28A C28' H28B 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 121.5(3) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C1 N2 C3 116.00(18) . . ?
C1 N2 H2 122.0 . . ?
C3 N2 H2 122.0 . . ?
C3' O1' H1' 109.2 . . ?
C7 O2 H2A 109.5 . . ?
C23 O3 C9 119.41(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1' H1' O1 0.96 1.80 2.700(2) 154.0 3_756
O2 H2A O1' 0.82 1.87 2.684(3) 171.3 1_455

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
C1 C9 O3 C23 -42.8(3) . . . . ?
C1' C2' C3' C4' 59.9(3) . . . . ?
C1' C2' C3' O1' 178.2(2) . . . . ?
C2' C1' C10' C5' 43.2(3) . . . . ?
C2' C1' C10' C9' 161.9(2) . . . . ?
C2' C1' C10' C19' -75.5(3) . . . . ?
C2' C3' C4' C5' -55.5(3) . . . . ?
C3 C4 C5 C6 -63.9(2) . . . . ?
C3 C4 C5 C11 63.5(2) . . . . ?
C3 C4 C9 C1 -12.2(2) . . . . ?
C3 C4 C9 C8 110.7(2) . . . . ?
C3 C4 C9 O3 -133.51(19) . . . . ?
C3 C10 C25 C26 137.4(3) . . . . ?
C3 C10 C25 C30 -46.9(4) . . . . ?
C3' C4' C5' C6' -138.9(2) . . . . ?
C3' C4' C5' C10' 46.4(3) . . . . ?
C4 C3 C10 C25 178.9(2) . . . . ?
C4 C3 N2 C1 4.0(3) . . . . ?
C4 C5 C6 C7 -43.9(2) . . . . ?
C4 C5 C6 C12 137.4(2) . . . . ?
C4 C9 O3 C23 74.8(2) . . . . ?
C4' C5' C6' C7' -172.1(2) . . . . ?
C4' C5' C10' C1' -38.6(3) . . . . ?
C4' C5' C10' C9' -156.5(2) . . . . ?
C4' C5' C10' C19' 82.3(3) . . . . ?
C5 C4 C9 C1 -135.63(19) . . . . ?
C5 C4 C9 C8 -12.8(3) . . . . ?
C5 C4 C9 O3 103.1(2) . . . . ?
C5 C6 C7 C8 -9.1(3) . . . . ?
C5 C6 C7 O2 -129.3(2) . . . . ?
C5' C6' C7' C8' -13.2(3) . . . . ?
C5' C6' C7' C22 -141.1(2) . . . . ?
C6 C7 C8 C9 52.1(2) . . . . ?
C6 C7 C8 C13 179.64(19) . . . . ?
C6' C5' C10' C1' 146.7(2) . . . . ?
C6' C5' C10' C9' 28.8(3) . . . . ?
C6' C5' C10' C19' -92.4(3) . . . . ?
C6' C7' C8' C9' -10.0(3) . . . . ?
C6' C7' C8' C14' 178.0(2) . . . . ?
C6' C7' C22 C21 169.8(2) . . . . ?
C6' C7' C22 C23 43.0(3) . . . . ?
C7 C8 C9 C1 79.0(2) . . . . ?
C7 C8 C9 C4 -40.1(2) . . . . ?
C7 C8 C9 O3 -161.52(17) . . . . ?
C7 C8 C13 C14 127.2(3) . . . . ?
C7' C8' C9' C10' 41.4(3) . . . . ?
C7' C8' C9' C11' 173.3(2) . . . . ?
C7' C8' C14' C13' 173.8(2) . . . . ?
C7' C8' C14' C15' 9.1(3) . . . . ?
C7' C22 C23 O3 84.6(2) . . . . ?
C7' C22 C23 O4 -92.4(3) . . . . ?
C8 C9 O3 C23 -162.53(18) . . . . ?
C8 C13 C14 C15 172.1(2) . . . . ?
C8' C7' C22 C21 40.9(3) . . . . ?
C8' C7' C22 C23 -85.9(2) . . . . ?
C8' C9' C10' C1' -168.48(19) . . . . ?
C8' C9' C10' C5' -48.7(3) . . . . ?
C8' C9' C10' C19' 69.6(3) . . . . ?
C8' C9' C11' C12' 43.9(3) . . . . ?
C8' C14' C15' C16' 160.8(2) . . . . ?
C8' C14' C15' C21 41.7(3) . . . . ?
C9 C1 N2 C3 -12.1(3) . . . . ?
C9 C4 C5 C6 55.3(2) . . . . ?
C9 C4 C5 C11 -177.26(18) . . . . ?
C9 C8 C13 C14 -105.8(3) . . . . ?
C9' C8' C14' C13' 2.2(4) . . . . ?
C9' C8' C14' C15' -162.4(2) . . . . ?
C9' C11' C12' C13' -62.5(3) . . . . ?
C10 C3 C4 C5 -109.5(2) . . . . ?
C10 C3 C4 C9 126.6(2) . . . . ?
C10 C3 N2 C1 -116.7(2) . . . . ?
C10 C25 C26 C27 174.6(4) . . . . ?
C10 C25 C30 C29 -176.3(3) . . . . ?
C10' C1' C2' C3' -55.8(3) . . . . ?
C10' C5' C6' C7' 2.5(4) . . . . ?
C10' C9' C11' C12' 174.4(2) . . . . ?
C11 C5 C6 C7 -170.22(19) . . . . ?
C11 C5 C6 C12 11.0(3) . . . . ?
C11' C9' C10' C1' 62.7(3) . . . . ?
C11' C9' C10' C5' -177.5(2) . . . . ?
C11' C9' C10' C19' -59.3(3) . . . . ?
C11' C12' C13' C14' 45.7(3) . . . . ?
C11' C12' C13' C17' 156.3(2) . . . . ?
C11' C12' C13' C18' -75.5(3) . . . . ?
C12 C6 C7 C8 169.7(2) . . . . ?
C12 C6 C7 O2 49.5(3) . . . . ?
C12' C13' C14' C8' -17.3(3) . . . . ?
C12' C13' C14' C15' 148.6(2) . . . . ?
C12' C13' C17' C16' -153.68(19) . . . . ?
C12' C13' C17' C20' 79.2(3) . . . . ?
C13 C8 C9 C1 -47.6(3) . . . . ?
C13 C8 C9 C4 -166.76(18) . . . . ?
C13 C8 C9 O3 71.8(2) . . . . ?
C13 C14 C15 C16 -103.0(3) . . . . ?
C13' C14' C15' C16' -5.9(2) . . . . ?
C13' C14' C15' C21 -125.0(2) . . . . ?
C13' C17' C20' C21' -57.1(3) . . . . ?
C13' C17' C20' C22' -178.8(2) . . . . ?
C14 C15 C16 C17 86.9(3) . . . . ?
C14 C15 C16 C24 -146.1(2) . . . . ?
C14' C8' C9' C10' -147.2(2) . . . . ?
C14' C8' C9' C11' -15.3(3) . . . . ?
C14' C13' C17' C16' -38.5(2) . . . . ?
C14' C13' C17' C20' -165.7(2) . . . . ?
C14' C15' C16' C17' -19.4(2) . . . . ?
C14' C15' C21 C20 -175.7(2) . . . . ?
C14' C15' C21 C22 -48.1(3) . . . . ?
C15 C16 C17 C18 -165.8(2) . . . . ?
C15' C16' C17' C13' 37.0(2) . . . . ?
C15' C16' C17' C20' 168.0(2) . . . . ?
C15' C21 C22 C7' 8.1(3) . . . . ?
C15' C21 C22 C23 131.9(2) . . . . ?
C16 C17 C18 C19 75.7(3) . . . . ?
C16' C15' C21 C20 70.9(3) . . . . ?
C16' C15' C21 C22 -161.50(19) . . . . ?
C16' C17' C20' C21' -179.4(2) . . . . ?
C16' C17' C20' C22' 59.0(3) . . . . ?
C17 C18 C19 C20 -78.0(3) . . . . ?
C17' C13' C14' C8' -137.9(2) . . . . ?
C17' C13' C14' C15' 28.0(2) . . . . ?
C17' C20' C22' C23' -133.0(3) . . . . ?
C18 C19 C20 C21 121.1(3) . . . . ?
C18 C19 C20 O5 -57.9(4) . . . . ?
C18' C13' C14' C8' 104.0(3) . . . . ?
C18' C13' C14' C15' -90.2(2) . . . . ?
C18' C13' C17' C16' 78.7(2) . . . . ?
C18' C13' C17' C20' -48.4(3) . . . . ?
C19 C20 C21 C15' -179.1(2) . . . . ?
C19 C20 C21 C22 51.5(3) . . . . ?
C20 C21 C22 C7' 137.1(2) . . . . ?
C20 C21 C22 C23 -99.1(2) . . . . ?
C20' C22' C23' C24' -177.5(3) . . . . ?
C21 C15' C16' C17' 97.3(2) . . . . ?
C21 C22 C23 O3 -40.8(3) . . . . ?
C21 C22 C23 O4 142.3(2) . . . . ?
C21' C20' C22' C23' 102.5(3) . . . . ?
C22 C7' C8' C9' 119.2(2) . . . . ?
C22 C7' C8' C14' -52.8(3) . . . . ?
C22 C23 O3 C9 -179.65(18) . . . . ?
C22' C23' C24' C25' 121.3(3) . . . . ?
C22' C23' C24' C28' -115.3(3) . . . . ?
C23' C24' C25' C26' -60.3(3) . . . . ?
C23' C24' C25' C27' 176.0(2) . . . . ?
C24 C16 C17 C18 67.7(3) . . . . ?
C25 C26 C27 C28 2.2(8) . . . . ?
C26 C25 C30 C29 -0.5(4) . . . . ?
C26 C27 C28 C29 -1.2(7) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C28 C29 C30 C25 1.5(5) . . . . ?
C28' C24' C25' C26' 176.9(2) . . . . ?
C28' C24' C25' C27' 53.3(3) . . . . ?
C30 C25 C26 C27 -1.3(6) . . . . ?
N2 C1 C9 C4 14.9(3) . . . . ?
N2 C1 C9 C8 -109.4(2) . . . . ?
N2 C1 C9 O3 136.7(2) . . . . ?
N2 C3 C4 C5 129.7(2) . . . . ?
N2 C3 C4 C9 5.8(2) . . . . ?
N2 C3 C10 C25 -64.9(3) . . . . ?
O1 C1 C9 C4 -169.0(2) . . . . ?
O1 C1 C9 C8 66.7(3) . . . . ?
O1 C1 C9 O3 -47.2(3) . . . . ?
O1 C1 N2 C3 171.9(2) . . . . ?
O1' C3' C4' C5' -176.92(19) . . . . ?
O2 C7 C8 C9 172.93(18) . . . . ?
O2 C7 C8 C13 -59.5(2) . . . . ?
O4 C23 O3 C9 -2.7(3) . . . . ?
O5 C20 C21 C15' -0.1(4) . . . . ?
O5 C20 C21 C22 -129.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.015 0.049 0.105 194.5 42.8 ?
2 -0.015 0.549 0.395 194.5 42.7 ?
3 0.515 0.451 0.895 194.5 42.7 ?
4 0.485 -0.049 0.605 194.5 42.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.616
_oxdiff_exptl_absorpt_empirical_full_min 0.762
