# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

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

data_data
_database_code_depnum_ccdc_archive 'CCDC 1831345'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H48 Br N O3'
_chemical_formula_weight         778.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.1180(10)
_cell_length_b                   14.0353(14)
_cell_length_c                   28.194(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4003.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.070
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42021
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         25.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7602
_reflns_number_gt                6201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0620P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7602
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.52253(7) 0.59888(4) 0.67086(2) 0.0314(2) Uani 1 1 d . . . . .
O002 O 0.4108(4) 0.2521(3) 0.52401(14) 0.0220(9) Uani 1 1 d . . . . .
O003 O 0.3946(4) 0.3188(3) 0.42343(15) 0.0236(10) Uani 1 1 d . . . . .
O004 O 0.6233(4) 0.7500(3) 0.38612(16) 0.0274(10) Uani 1 1 d . . . . .
H004 H 0.7028 0.7673 0.3859 0.041 Uiso 1 1 calc R U . . .
N005 N 0.5995(4) 0.3451(3) 0.39234(16) 0.0159(10) Uani 1 1 d . . . . .
H005 H 0.6830 0.3511 0.4005 0.019 Uiso 1 1 calc R U . . .
C006 C 0.5721(5) 0.3522(4) 0.3426(2) 0.0159(12) Uani 1 1 d . . . . .
C007 C 0.7211(5) 0.3892(4) 0.5654(2) 0.0210(13) Uani 1 1 d . . . . .
H007 H 0.7629 0.3469 0.5438 0.025 Uiso 1 1 calc R U . . .
C008 C 0.5417(5) 0.4261(4) 0.50309(19) 0.0164(12) Uani 1 1 d . . . . .
H008 H 0.4442 0.4243 0.5088 0.020 Uiso 1 1 calc R U . . .
C009 C 0.6878(5) 0.5588(4) 0.4725(2) 0.0158(12) Uani 1 1 d . . . . .
H009 H 0.7559 0.5349 0.4924 0.019 Uiso 1 1 calc R U . . .
C00A C 0.9121(5) 0.4143(4) 0.3256(2) 0.0183(12) Uani 1 1 d . . . . .
C00B C 0.7643(5) 0.1682(4) 0.3507(2) 0.0175(12) Uani 1 1 d . . . . .
C00C C 0.6907(6) 0.1385(4) 0.3119(2) 0.0215(13) Uani 1 1 d . . . . .
H00C H 0.6957 0.1732 0.2831 0.026 Uiso 1 1 calc R U . . .
C00D C 0.8553(5) 0.2518(4) 0.34866(18) 0.0138(11) Uani 1 1 d . . . . .
C00E C 0.4672(6) 0.5480(4) 0.4431(2) 0.0165(11) Uani 1 1 d . . . . .
H00E H 0.3834 0.5174 0.4436 0.020 Uiso 1 1 calc R U . . .
C00F C 0.5192(6) 0.2468(4) 0.50557(18) 0.0178(12) Uani 1 1 d . . . . .
C00G C 0.7552(5) 0.1148(4) 0.3919(2) 0.0187(13) Uani 1 1 d . . . . .
H00G H 0.8042 0.1340 0.4190 0.022 Uiso 1 1 calc R U . . .
C00H C 0.6060(5) 0.4368(4) 0.5518(2) 0.0166(12) Uani 1 1 d . . . . .
C00I C 0.3748(5) 0.6584(4) 0.3796(2) 0.0200(13) Uani 1 1 d . . . . .
C00J C 0.5134(5) 0.3303(4) 0.42826(19) 0.0163(11) Uani 1 1 d . . . . .
C00K C 0.7753(6) 0.4030(5) 0.6102(2) 0.0252(13) Uani 1 1 d . . . . .
H00K H 0.8527 0.3691 0.6191 0.030 Uiso 1 1 calc R U . . .
C00L C 0.8187(5) 0.3410(4) 0.3288(2) 0.0151(11) Uani 1 1 d . . . . .
C00M C 0.4853(5) 0.6259(4) 0.41332(19) 0.0158(11) Uani 1 1 d . . . . .
C00N C 0.6046(6) 0.5137(4) 0.6280(2) 0.0228(14) Uani 1 1 d . . . . .
C00O C 0.6769(6) 0.0347(4) 0.3947(2) 0.0265(15) Uani 1 1 d . . . . .
H00O H 0.6736 -0.0013 0.4232 0.032 Uiso 1 1 calc R U . . .
C00P C 0.5766(5) 0.3310(4) 0.4782(2) 0.0147(12) Uani 1 1 d . . . . .
H00P H 0.6747 0.3243 0.4755 0.018 Uiso 1 1 calc R U . . .
C00Q C 0.6793(5) 0.3531(4) 0.3113(2) 0.0159(12) Uani 1 1 d . . . . .
C00R C 0.5668(5) 0.5134(4) 0.4721(2) 0.0151(12) Uani 1 1 d . . . . .
C00S C 0.5497(6) 0.4999(4) 0.5837(2) 0.0179(12) Uani 1 1 d . . . . .
H00S H 0.4724 0.5341 0.5750 0.022 Uiso 1 1 calc R U . . .
C00T C 0.6092(5) 0.6708(4) 0.4153(2) 0.0172(12) Uani 1 1 d . . . . .
C00U C 0.7128(5) 0.6392(4) 0.4445(2) 0.0170(12) Uani 1 1 d . . . . .
C00V C 0.7732(6) 0.5605(4) 0.3053(2) 0.0248(14) Uani 1 1 d . . . . .
H00V H 0.7022 0.5370 0.3240 0.030 Uiso 1 1 calc R U . . .
C00W C 0.7182(6) 0.4647(4) 0.6418(2) 0.0266(15) Uani 1 1 d . . . . .
H00W H 0.7553 0.4740 0.6724 0.032 Uiso 1 1 calc R U . . .
C00X C 0.6097(7) 0.0586(5) 0.3147(2) 0.0311(16) Uani 1 1 d . . . . .
H00X H 0.5589 0.0401 0.2879 0.037 Uiso 1 1 calc R U . . .
C00Y C 1.0396(6) 0.3988(4) 0.3439(2) 0.0233(13) Uani 1 1 d . . . . .
H00Y H 1.1033 0.4484 0.3422 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.8893(6) 0.5084(4) 0.3016(2) 0.0213(13) Uani 1 1 d . . . . .
C010 C 0.4223(6) 0.3655(4) 0.2768(2) 0.0249(14) Uani 1 1 d . . . . .
H010 H 0.3346 0.3694 0.2650 0.030 Uiso 1 1 calc R U . . .
C011 C 0.6555(6) 0.3609(4) 0.2631(2) 0.0197(13) Uani 1 1 d . . . . .
H011 H 0.7279 0.3626 0.2416 0.024 Uiso 1 1 calc R U . . .
C012 C 0.4440(5) 0.3591(4) 0.3257(2) 0.0218(13) Uani 1 1 d . . . . .
H012 H 0.3715 0.3596 0.3471 0.026 Uiso 1 1 calc R U . . .
C013 C 0.3307(6) 0.7614(5) 0.3900(3) 0.0301(16) Uani 1 1 d . . . . .
H01A H 0.2963 0.7652 0.4225 0.045 Uiso 1 1 calc R U . . .
H01B H 0.2614 0.7800 0.3676 0.045 Uiso 1 1 calc R U . . .
H01C H 0.4064 0.8044 0.3867 0.045 Uiso 1 1 calc R U . . .
C014 C 0.9771(7) 0.6325(4) 0.2507(2) 0.0338(16) Uani 1 1 d . . . . .
H014 H 1.0480 0.6574 0.2324 0.041 Uiso 1 1 calc R U . . .
C015 C 0.2512(5) 0.5948(5) 0.3852(2) 0.0263(14) Uani 1 1 d . . . . .
H01D H 0.2755 0.5280 0.3801 0.039 Uiso 1 1 calc R U . . .
H01E H 0.1843 0.6137 0.3619 0.039 Uiso 1 1 calc R U . . .
H01F H 0.2152 0.6025 0.4173 0.039 Uiso 1 1 calc R U . . .
C016 C 0.9395(5) 0.6430(5) 0.4832(3) 0.0283(15) Uani 1 1 d . . . . .
H01G H 0.8988 0.6435 0.5147 0.042 Uiso 1 1 calc R U . . .
H01H H 1.0235 0.6777 0.4843 0.042 Uiso 1 1 calc R U . . .
H01I H 0.9557 0.5770 0.4734 0.042 Uiso 1 1 calc R U . . .
C017 C 0.9834(5) 0.2393(4) 0.3656(2) 0.0195(12) Uani 1 1 d . . . . .
H017 H 1.0088 0.1793 0.3783 0.023 Uiso 1 1 calc R U . . .
C018 C 0.8476(5) 0.6906(4) 0.4479(2) 0.0218(14) Uani 1 1 d . . . . .
C019 C 0.8599(7) 0.6828(5) 0.2545(3) 0.0335(17) Uani 1 1 d . . . . .
H019 H 0.8490 0.7417 0.2384 0.040 Uiso 1 1 calc R U . . .
C01A C 0.6025(7) 0.0064(5) 0.3556(2) 0.0302(15) Uani 1 1 d . . . . .
H01J H 0.5475 -0.0483 0.3573 0.036 Uiso 1 1 calc R U . . .
C01B C 0.9902(6) 0.5461(4) 0.2735(2) 0.0245(13) Uani 1 1 d . . . . .
H01K H 1.0701 0.5112 0.2699 0.029 Uiso 1 1 calc R U . . .
C01C C 0.7603(7) 0.6471(5) 0.2818(3) 0.0331(17) Uani 1 1 d . . . . .
H01L H 0.6804 0.6821 0.2848 0.040 Uiso 1 1 calc R U . . .
C01D C 1.0737(6) 0.3128(4) 0.3643(2) 0.0232(14) Uani 1 1 d . . . . .
H01M H 1.1594 0.3043 0.3773 0.028 Uiso 1 1 calc R U . . .
C01E C 0.5280(7) 0.3662(4) 0.2457(2) 0.0235(13) Uani 1 1 d . . . . .
H01N H 0.5130 0.3703 0.2125 0.028 Uiso 1 1 calc R U . . .
C01F C 0.4191(6) 0.6496(5) 0.3279(2) 0.0303(15) Uani 1 1 d . . . . .
H01O H 0.4938 0.6926 0.3222 0.046 Uiso 1 1 calc R U . . .
H01P H 0.3457 0.6669 0.3069 0.046 Uiso 1 1 calc R U . . .
H01Q H 0.4462 0.5839 0.3215 0.046 Uiso 1 1 calc R U . . .
C01G C 0.9206(6) 0.6902(5) 0.3999(2) 0.0315(16) Uani 1 1 d . . . . .
H01R H 0.9335 0.6243 0.3894 0.047 Uiso 1 1 calc R U . . .
H01S H 1.0067 0.7213 0.4035 0.047 Uiso 1 1 calc R U . . .
H01T H 0.8679 0.7247 0.3763 0.047 Uiso 1 1 calc R U . . .
C01H C 0.8271(7) 0.7935(4) 0.4659(3) 0.0321(17) Uani 1 1 d . . . . .
H01U H 0.7781 0.8301 0.4421 0.048 Uiso 1 1 calc R U . . .
H01V H 0.9133 0.8235 0.4713 0.048 Uiso 1 1 calc R U . . .
H01W H 0.7770 0.7923 0.4956 0.048 Uiso 1 1 calc R U . . .
C01I C 0.5983(6) 0.1570(4) 0.5072(2) 0.0280(15) Uani 1 1 d . . . . .
H01X H 0.5520 0.1097 0.5267 0.042 Uiso 1 1 calc R U . . .
H01Y H 0.6852 0.1702 0.5211 0.042 Uiso 1 1 calc R U . . .
H H 0.6095 0.1322 0.4750 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00N 1.892(6) . ?
O002 C00F 1.217(7) . ?
O003 C00J 1.220(7) . ?
O004 C00T 1.391(7) . ?
N005 C00J 1.353(7) . ?
N005 C006 1.434(7) . ?
C006 C012 1.384(8) . ?
C006 C00Q 1.398(8) . ?
C007 C00K 1.391(8) . ?
C007 C00H 1.396(8) . ?
C008 C00R 1.527(7) . ?
C008 C00H 1.527(8) . ?
C008 C00P 1.549(7) . ?
C009 C00R 1.380(7) . ?
C009 C00U 1.401(8) . ?
C00A C00L 1.399(7) . ?
C00A C00Y 1.407(8) . ?
C00A C00Z 1.502(8) . ?
C00B C00G 1.385(8) . ?
C00B C00C 1.388(8) . ?
C00B C00D 1.494(8) . ?
C00C C00X 1.391(9) . ?
C00D C017 1.392(8) . ?
C00D C00L 1.420(8) . ?
C00E C00R 1.386(8) . ?
C00E C00M 1.390(7) . ?
C00F C01I 1.493(8) . ?
C00F C00P 1.527(8) . ?
C00G C00O 1.378(8) . ?
C00H C00S 1.385(8) . ?
C00I C01F 1.529(9) . ?
C00I C00M 1.537(7) . ?
C00I C013 1.542(9) . ?
C00I C015 1.545(8) . ?
C00J C00P 1.546(8) . ?
C00K C00W 1.369(9) . ?
C00L C00Q 1.504(7) . ?
C00M C00T 1.404(8) . ?
C00N C00S 1.379(8) . ?
C00N C00W 1.395(9) . ?
C00O C01A 1.391(9) . ?
C00Q C011 1.386(8) . ?
C00T C00U 1.405(8) . ?
C00U C018 1.546(8) . ?
C00V C00Z 1.388(9) . ?
C00V C01C 1.390(9) . ?
C00X C01A 1.368(9) . ?
C00Y C01D 1.381(9) . ?
C00Z C01B 1.397(8) . ?
C010 C01E 1.384(9) . ?
C010 C012 1.396(9) . ?
C011 C01E 1.382(9) . ?
C014 C01B 1.379(8) . ?
C014 C019 1.384(10) . ?
C016 C018 1.517(8) . ?
C017 C01D 1.379(8) . ?
C018 C01G 1.542(9) . ?
C018 C01H 1.544(9) . ?
C019 C01C 1.362(10) . ?

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
C00J N005 C006 128.2(4) . . ?
C012 C006 C00Q 120.6(6) . . ?
C012 C006 N005 121.6(5) . . ?
C00Q C006 N005 117.9(5) . . ?
C00K C007 C00H 120.8(6) . . ?
C00R C008 C00H 111.4(4) . . ?
C00R C008 C00P 113.2(4) . . ?
C00H C008 C00P 113.3(4) . . ?
C00R C009 C00U 121.8(5) . . ?
C00L C00A C00Y 118.8(5) . . ?
C00L C00A C00Z 124.9(5) . . ?
C00Y C00A C00Z 116.2(5) . . ?
C00G C00B C00C 117.6(5) . . ?
C00G C00B C00D 119.9(5) . . ?
C00C C00B C00D 122.4(5) . . ?
C00B C00C C00X 120.9(6) . . ?
C017 C00D C00L 119.3(5) . . ?
C017 C00D C00B 117.4(5) . . ?
C00L C00D C00B 123.2(5) . . ?
C00R C00E C00M 122.4(5) . . ?
O002 C00F C01I 121.4(5) . . ?
O002 C00F C00P 120.8(5) . . ?
C01I C00F C00P 117.8(5) . . ?
C00O C00G C00B 121.8(6) . . ?
C00S C00H C007 118.1(5) . . ?
C00S C00H C008 118.2(5) . . ?
C007 C00H C008 123.7(5) . . ?
C01F C00I C00M 110.7(5) . . ?
C01F C00I C013 110.0(5) . . ?
C00M C00I C013 111.7(5) . . ?
C01F C00I C015 106.9(5) . . ?
C00M C00I C015 110.7(5) . . ?
C013 C00I C015 106.7(5) . . ?
O003 C00J N005 124.9(5) . . ?
O003 C00J C00P 120.7(5) . . ?
N005 C00J C00P 114.5(5) . . ?
C00W C00K C007 120.8(6) . . ?
C00A C00L C00D 119.8(5) . . ?
C00A C00L C00Q 121.9(5) . . ?
C00D C00L C00Q 118.3(5) . . ?
C00E C00M C00T 116.5(5) . . ?
C00E C00M C00I 120.7(5) . . ?
C00T C00M C00I 122.7(5) . . ?
C00S C00N C00W 121.0(6) . . ?
C00S C00N Br01 119.3(4) . . ?
C00W C00N Br01 119.7(5) . . ?
C00G C00O C01A 119.9(6) . . ?
C00F C00P C00J 107.3(4) . . ?
C00F C00P C008 110.6(4) . . ?
C00J C00P C008 108.9(4) . . ?
C011 C00Q C006 119.0(5) . . ?
C011 C00Q C00L 119.6(5) . . ?
C006 C00Q C00L 121.3(5) . . ?
C009 C00R C00E 119.2(5) . . ?
C009 C00R C008 120.9(5) . . ?
C00E C00R C008 119.9(5) . . ?
C00N C00S C00H 120.8(5) . . ?
O004 C00T C00M 115.3(5) . . ?
O004 C00T C00U 121.5(5) . . ?
C00M C00T C00U 123.2(5) . . ?
C009 C00U C00T 116.7(5) . . ?
C009 C00U C018 120.0(5) . . ?
C00T C00U C018 123.2(5) . . ?
C00Z C00V C01C 120.2(6) . . ?
C00K C00W C00N 118.6(6) . . ?
C01A C00X C00C 120.7(6) . . ?
C01D C00Y C00A 121.1(5) . . ?
C00V C00Z C01B 117.5(6) . . ?
C00V C00Z C00A 124.0(5) . . ?
C01B C00Z C00A 118.4(5) . . ?
C01E C010 C012 120.3(5) . . ?
C01E C011 C00Q 120.9(6) . . ?
C006 C012 C010 119.4(6) . . ?
C01B C014 C019 119.7(6) . . ?
C01D C017 C00D 120.8(5) . . ?
C016 C018 C01G 106.3(5) . . ?
C016 C018 C01H 106.2(5) . . ?
C01G C018 C01H 110.8(5) . . ?
C016 C018 C00U 112.1(5) . . ?
C01G C018 C00U 111.4(5) . . ?
C01H C018 C00U 109.8(5) . . ?
C01C C019 C014 119.4(6) . . ?
C00X C01A C00O 119.1(6) . . ?
C014 C01B C00Z 121.8(6) . . ?
C019 C01C C00V 121.4(6) . . ?
C017 C01D C00Y 120.0(5) . . ?
C011 C01E C010 119.8(6) . . ?

_refine_diff_density_max         1.376
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.082

_shelxl_version_number           2014/6


# start Validation Reply Form
_vrf_PLAT414_data                
;
PROBLEM: Short Intra D-H..H-X       H004     ..H01T             1.79 Ang.  
RESPONSE: This is generated from weak intramolecular hydrogen bonding interaction
;
####################################################################### 
# 
# 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_mo_OCJG310118_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1831346'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H80 N4 O8'
_chemical_formula_weight         1105.38

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.151(3)
_cell_length_b                   14.717(4)
_cell_length_c                   16.184(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.316(6)
_cell_angle_gamma                90
_cell_volume                     3139.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.998
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18150
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.815
_reflns_number_total             9257
_reflns_number_gt                8486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_max     0.673
_reflns_Friedel_fraction_full    0.654

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1425P)²+0.3068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9257
_refine_ls_number_parameters     759
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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
O001 O 0.7871(2) 0.6188(2) 0.73437(17) 0.0242(6) Uani 1 1 d . . . . .
H001 H 0.8461 0.6373 0.7634 0.036 Uiso 1 1 calc R U . . .
O002 O 0.7755(2) 0.3608(2) 0.71333(18) 0.0246(6) Uani 1 1 d . . . . .
H002 H 0.8291 0.3422 0.7527 0.037 Uiso 1 1 calc R U . . .
O003 O 0.9833(2) 0.5938(2) 0.63853(19) 0.0290(7) Uani 1 1 d . . . . .
O004 O 0.7743(2) 0.3939(2) 0.94897(19) 0.0300(7) Uani 1 1 d . . . . .
O005 O 0.5282(2) 0.7770(2) 0.9604(2) 0.0331(7) Uani 1 1 d . . . . .
H005 H 0.5106 0.8173 0.9210 0.050 Uiso 1 1 calc R U . . .
O006 O 0.9218(2) 0.2675(2) 0.3424(2) 0.0310(7) Uani 1 1 d . . . . .
H006 H 0.9273 0.2173 0.3685 0.046 Uiso 1 1 calc R U . . .
N1 N 0.8547(2) 0.4866(3) 0.8842(2) 0.0220(7) Uani 1 1 d . . . . .
H1 H 0.8447 0.5209 0.8372 0.026 Uiso 1 1 calc R U . . .
O008 O 0.2046(2) 0.4118(3) 0.5332(2) 0.0413(9) Uani 1 1 d . . . . .
O009 O 0.3575(2) 0.5567(3) 0.3026(2) 0.0391(8) Uani 1 1 d . . . . .
N2 N 0.9567(2) 0.4750(2) 0.7170(2) 0.0210(7) Uani 1 1 d . . . . .
H2 H 0.9087 0.4395 0.7213 0.025 Uiso 1 1 calc R U . . .
N4 N 0.9859(3) 0.3222(3) 0.8173(2) 0.0263(8) Uani 1 1 d . . . . .
N3 N 0.9796(3) 0.6254(3) 0.8804(2) 0.0245(7) Uani 1 1 d . . . . .
C2 C 0.8490(3) 0.4878(3) 0.3952(3) 0.0232(9) Uani 1 1 d . . . . .
C1 C 0.8264(3) 0.3823(3) 0.4976(3) 0.0230(8) Uani 1 1 d . . . . .
C00F C 1.0162(3) 0.5624(3) 0.9467(3) 0.0236(9) Uani 1 1 d . . . . .
C00G C 0.9252(3) 0.5415(3) 0.6543(2) 0.0196(8) Uani 1 1 d . . . . .
C00H C 0.8225(3) 0.4706(3) 0.4684(2) 0.0208(8) Uani 1 1 d . . . . .
C00I C 0.5756(3) 0.5311(3) 0.8560(3) 0.0232(9) Uani 1 1 d . . . . .
C00J C 0.6023(3) 0.4896(3) 0.4718(3) 0.0231(8) Uani 1 1 d . . . . .
H00J H 0.6298 0.4446 0.5161 0.028 Uiso 1 1 calc R U . . .
C00K C 0.7741(3) 0.4368(3) 0.8853(2) 0.0208(8) Uani 1 1 d . . . . .
C00L C 0.4884(3) 0.4224(3) 0.7372(2) 0.0203(8) Uani 1 1 d . . . . .
C00M C 0.7672(3) 0.6281(3) 0.6419(2) 0.0219(8) Uani 1 1 d . . . . .
H00M H 0.6919 0.6255 0.6114 0.026 Uiso 1 1 calc R U . . .
C00N C 0.9517(3) 0.4891(3) 0.9500(2) 0.0219(8) Uani 1 1 d . . . . .
C00O C 0.6665(3) 0.5534(3) 0.4574(2) 0.0198(8) Uani 1 1 d . . . . .
C00P C 0.7022(4) 0.2632(3) 0.7930(3) 0.0326(10) Uani 1 1 d . . . . .
H00A H 0.7051 0.2125 0.7547 0.049 Uiso 1 1 calc R U . . .
H00B H 0.6433 0.2557 0.8106 0.049 Uiso 1 1 calc R U . . .
H00C H 0.7643 0.2639 0.8461 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.6843(3) 0.4361(3) 0.7969(2) 0.0205(8) Uani 1 1 d . . . . .
H00Q H 0.6882 0.4916 0.7625 0.025 Uiso 1 1 calc R U . . .
C00R C 0.5716(3) 0.5365(3) 0.9402(3) 0.0218(8) Uani 1 1 d . . . . .
H00R H 0.5801 0.4826 0.9745 0.026 Uiso 1 1 calc R U . . .
C00S C 0.5652(3) 0.6102(3) 0.8081(3) 0.0246(9) Uani 1 1 d . . . . .
H00S H 0.5706 0.6071 0.7513 0.030 Uiso 1 1 calc R U . . .
C00T C 0.8106(3) 0.5462(3) 0.6078(2) 0.0199(8) Uani 1 1 d . . . . .
H00T H 0.7810 0.4897 0.6228 0.024 Uiso 1 1 calc R U . . .
C00U C 0.5434(3) 0.6959(3) 0.9237(3) 0.0251(9) Uani 1 1 d . . . . .
C00V C 0.4986(3) 0.4895(3) 0.4232(3) 0.0233(8) Uani 1 1 d . . . . .
H00V H 0.4559 0.4460 0.4355 0.028 Uiso 1 1 calc R U . . .
C00W C 0.5554(3) 0.6185(3) 0.9761(3) 0.0240(9) Uani 1 1 d . . . . .
C00X C 0.5855(3) 0.4400(3) 0.8158(2) 0.0200(8) Uani 1 1 d . . . . .
H00X H 0.5903 0.3923 0.8612 0.024 Uiso 1 1 calc R U . . .
C00Y C 0.2958(3) 0.4104(3) 0.6019(3) 0.0301(10) Uani 1 1 d . . . . .
C00Z C 0.8811(3) 0.4202(3) 0.3527(2) 0.0233(9) Uani 1 1 d . . . . .
C010 C 0.4088(3) 0.3808(3) 0.7512(3) 0.0271(9) Uani 1 1 d . . . . .
H010 H 0.4196 0.3555 0.8079 0.033 Uiso 1 1 calc R U . . .
C011 C 1.0682(3) 0.3758(3) 0.8289(3) 0.0240(9) Uani 1 1 d . . . . .
C012 C 0.5472(3) 0.6937(3) 0.8381(3) 0.0266(9) Uani 1 1 d . . . . .
C013 C 0.4579(3) 0.5532(3) 0.3569(3) 0.0285(9) Uani 1 1 d . . . . .
C014 C 0.8564(3) 0.3109(3) 0.4568(3) 0.0248(9) Uani 1 1 d . . . . .
C015 C 0.6930(3) 0.3510(3) 0.7436(3) 0.0241(9) Uani 1 1 d . . . . .
H015 H 0.6294 0.3475 0.6899 0.029 Uiso 1 1 calc R U . . .
C016 C 0.9883(3) 0.4243(3) 1.0148(3) 0.0279(9) Uani 1 1 d . . . . .
H016 H 0.9454 0.3757 1.0178 0.033 Uiso 1 1 calc R U . . .
C017 C 1.1387(3) 0.5101(3) 0.7863(3) 0.0260(9) Uani 1 1 d . . . . .
H017 H 1.1309 0.5635 0.7515 0.031 Uiso 1 1 calc R U . . .
C018 C 0.9998(3) 0.2486(3) 0.8664(3) 0.0320(10) Uani 1 1 d . . . . .
H018 H 0.9427 0.2107 0.8580 0.038 Uiso 1 1 calc R U . . .
C019 C 0.3763(3) 0.4506(4) 0.5865(3) 0.0321(10) Uani 1 1 d . . . . .
H019 H 0.3659 0.4747 0.5294 0.038 Uiso 1 1 calc R U . . .
C01A C 1.0560(3) 0.4555(3) 0.7762(2) 0.0217(9) Uani 1 1 d . . . . .
C01B C 1.1660(3) 0.3537(3) 0.8914(3) 0.0286(10) Uani 1 1 d . . . . .
C01C C 0.6234(3) 0.6179(3) 0.3924(3) 0.0308(10) Uani 1 1 d . . . . .
H01C H 0.6652 0.6635 0.3820 0.037 Uiso 1 1 calc R U . . .
C01D C 1.1505(3) 0.4979(4) 1.0756(3) 0.0302(10) Uani 1 1 d . . . . .
H01D H 1.2175 0.5004 1.1184 0.036 Uiso 1 1 calc R U . . .
C01E C 0.8002(4) 0.7208(3) 0.6216(3) 0.0309(10) Uani 1 1 d . . . . .
H01A H 0.7713 0.7680 0.6480 0.046 Uiso 1 1 calc R U . . .
H01B H 0.7762 0.7294 0.5572 0.046 Uiso 1 1 calc R U . . .
H01E H 0.8744 0.7248 0.6464 0.046 Uiso 1 1 calc R U . . .
C01F C 1.2490(3) 0.4113(3) 0.9005(3) 0.0303(10) Uani 1 1 d . . . . .
H01F H 1.3144 0.3974 0.9425 0.036 Uiso 1 1 calc R U . . .
C01G C 1.2349(3) 0.4865(3) 0.8488(3) 0.0295(10) Uani 1 1 d . . . . .
H01G H 1.2914 0.5244 0.8548 0.035 Uiso 1 1 calc R U . . .
C01H C 0.5203(4) 0.6173(4) 0.3421(3) 0.0381(11) Uani 1 1 d . . . . .
H01H H 0.4928 0.6617 0.2971 0.046 Uiso 1 1 calc R U . . .
C01I C 0.8859(3) 0.3315(3) 0.3852(3) 0.0242(9) Uani 1 1 d . . . . .
C01J C 0.5485(3) 0.6209(3) 1.0691(3) 0.0317(10) Uani 1 1 d . . . . .
C01K C 0.3127(3) 0.3742(3) 0.6852(3) 0.0305(10) Uani 1 1 d . . . . .
H01K H 0.2591 0.3452 0.6972 0.037 Uiso 1 1 calc R U . . .
C01L C 0.4713(3) 0.4566(3) 0.6521(3) 0.0283(10) Uani 1 1 d . . . . .
H01L H 0.5254 0.4841 0.6396 0.034 Uiso 1 1 calc R U . . .
C01M C 1.0407(3) 0.6930(3) 0.8793(3) 0.0298(9) Uani 1 1 d . . . . .
H01M H 1.0162 0.7374 0.8339 0.036 Uiso 1 1 calc R U . . .
C01N C 1.1754(3) 0.2750(4) 0.9422(3) 0.0328(10) Uani 1 1 d . . . . .
H01N H 1.2394 0.2586 0.9850 0.039 Uiso 1 1 calc R U . . .
C01O C 1.1162(3) 0.5662(3) 1.0109(3) 0.0264(9) Uani 1 1 d . . . . .
C01P C 0.6324(4) 0.6807(4) 1.1311(3) 0.0343(10) Uani 1 1 d . . . . .
H01I H 0.6236 0.6863 1.1882 0.052 Uiso 1 1 calc R U . . .
H01J H 0.6289 0.7411 1.1046 0.052 Uiso 1 1 calc R U . . .
H01O H 0.6985 0.6532 1.1403 0.052 Uiso 1 1 calc R U . . .
C01Q C 1.1766(3) 0.6402(4) 1.0064(3) 0.0307(10) Uani 1 1 d . . . . .
H01Q H 1.2434 0.6461 1.0489 0.037 Uiso 1 1 calc R U . . .
C01R C 0.9648(4) 0.1752(3) 0.5305(3) 0.0366(11) Uani 1 1 d . . . . .
H01P H 1.0032 0.2110 0.5831 0.055 Uiso 1 1 calc R U . . .
H01R H 0.9978 0.1795 0.4869 0.055 Uiso 1 1 calc R U . . .
H01S H 0.9628 0.1116 0.5475 0.055 Uiso 1 1 calc R U . . .
C01S C 0.7809(3) 0.5491(3) 0.5057(2) 0.0206(8) Uani 1 1 d . . . . .
H01T H 0.8099 0.6063 0.4913 0.025 Uiso 1 1 calc R U . . .
C01T C 0.9085(3) 0.4432(4) 0.2706(3) 0.0299(10) Uani 1 1 d . . . . .
C01U C 1.0886(3) 0.4286(4) 1.0772(3) 0.0315(10) Uani 1 1 d . . . . .
H01U H 1.1127 0.3823 1.1207 0.038 Uiso 1 1 calc R U . . .
C01V C 0.5380(4) 0.7557(4) 0.6888(3) 0.0427(13) Uani 1 1 d . . . . .
H4A H 0.4857 0.7110 0.6581 0.064 Uiso 1 1 calc R U . . .
H3A H 0.6051 0.7304 0.6977 0.064 Uiso 1 1 calc R U . . .
H2A H 0.5275 0.8111 0.6530 0.064 Uiso 1 1 calc R U . . .
C01W C 0.5612(5) 0.5265(4) 1.1105(3) 0.0431(13) Uani 1 1 d . . . . .
H01$ H 0.6272 0.5015 1.1152 0.065 Uiso 1 1 calc R U . . .
H01: H 0.5070 0.4866 1.0732 0.065 Uiso 1 1 calc R U . . .
H1A H 0.5577 0.5306 1.1697 0.065 Uiso 1 1 calc R U . . .
C01X C 0.2881(3) 0.5013(4) 0.3238(3) 0.0383(12) Uani 1 1 d . . . . .
H10A H 0.3099 0.4377 0.3273 0.057 Uiso 1 1 calc R U . . .
H9A H 0.2205 0.5075 0.2777 0.057 Uiso 1 1 calc R U . . .
H8A H 0.2856 0.5201 0.3810 0.057 Uiso 1 1 calc R U . . .
C01Y C 0.7904(4) 0.1513(4) 0.4138(4) 0.0411(12) Uani 1 1 d . . . . .
H7A H 0.7966 0.0880 0.4338 0.062 Uiso 1 1 calc R U . . .
H6A H 0.8128 0.1566 0.3634 0.062 Uiso 1 1 calc R U . . .
H5A H 0.7194 0.1705 0.3956 0.062 Uiso 1 1 calc R U . . .
C01Z C 1.0930(4) 0.2222(4) 0.9303(3) 0.0361(11) Uani 1 1 d . . . . .
H01Z H 1.0982 0.1686 0.9644 0.043 Uiso 1 1 calc R U . . .
C020 C 1.1400(4) 0.7029(4) 0.9417(3) 0.0363(11) Uani 1 1 d . . . . .
H020 H 1.1807 0.7531 0.9383 0.044 Uiso 1 1 calc R U . . .
C021 C 0.8409(4) 0.3881(4) 0.1906(3) 0.0410(12) Uani 1 1 d . . . . .
H02A H 0.7699 0.4057 0.1762 0.062 Uiso 1 1 calc R U . . .
H02B H 0.8489 0.3232 0.2049 0.062 Uiso 1 1 calc R U . . .
H02C H 0.8607 0.4003 0.1396 0.062 Uiso 1 1 calc R U . . .
C022 C 0.4431(4) 0.6568(5) 1.0609(4) 0.0487(14) Uani 1 1 d . . . . .
H02D H 0.3904 0.6189 1.0190 0.073 Uiso 1 1 calc R U . . .
H02E H 0.4354 0.7196 1.0395 0.073 Uiso 1 1 calc R U . . .
H02F H 0.4365 0.6547 1.1191 0.073 Uiso 1 1 calc R U . . .
C023 C 0.4257(4) 0.8192(4) 0.7592(3) 0.0399(11) Uani 1 1 d . . . . .
H02G H 0.4156 0.8704 0.7182 0.060 Uiso 1 1 calc R U . . .
H02H H 0.4198 0.8405 0.8145 0.060 Uiso 1 1 calc R U . . .
H02I H 0.3741 0.7727 0.7322 0.060 Uiso 1 1 calc R U . . .
C024 C 0.8919(4) 0.5428(4) 0.2460(3) 0.0397(12) Uani 1 1 d . . . . .
H02J H 0.9362 0.5799 0.2951 0.060 Uiso 1 1 calc R U . . .
H02K H 0.8209 0.5587 0.2341 0.060 Uiso 1 1 calc R U . . .
H02L H 0.9079 0.5542 0.1929 0.060 Uiso 1 1 calc R U . . .
C025 C 0.8568(4) 0.2121(3) 0.4901(3) 0.0336(10) Uani 1 1 d . . . . .
C026 C 0.6137(4) 0.8486(4) 0.8234(4) 0.0423(12) Uani 1 1 d . . . . .
H02M H 0.6805 0.8222 0.8331 0.063 Uiso 1 1 calc R U . . .
H02N H 0.6102 0.8665 0.8805 0.063 Uiso 1 1 calc R U . . .
H02O H 0.6033 0.9021 0.7851 0.063 Uiso 1 1 calc R U . . .
C027 C 1.0206(4) 0.4223(4) 0.2907(3) 0.0387(12) Uani 1 1 d . . . . .
H02P H 1.0389 0.4412 0.2404 0.058 Uiso 1 1 calc R U . . .
H02Q H 1.0324 0.3569 0.3006 0.058 Uiso 1 1 calc R U . . .
H02R H 1.0623 0.4555 0.3440 0.058 Uiso 1 1 calc R U . . .
C028 C 0.5315(3) 0.7784(3) 0.7792(3) 0.0311(10) Uani 1 1 d . . . . .
C029 C 0.1183(4) 0.3881(6) 0.5529(4) 0.0615(18) Uani 1 1 d . . . . .
H02S H 0.1228 0.3240 0.5705 0.092 Uiso 1 1 calc R U . . .
H02T H 0.0570 0.3977 0.5003 0.092 Uiso 1 1 calc R U . . .
H02U H 0.1154 0.4261 0.6016 0.092 Uiso 1 1 calc R U . . .
C02A C 0.8120(5) 0.2070(4) 0.5624(4) 0.0524(15) Uani 1 1 d . . . . .
H02V H 0.7417 0.2285 0.5389 0.079 Uiso 1 1 calc R U . . .
H02W H 0.8519 0.2452 0.6125 0.079 Uiso 1 1 calc R U . . .
H02$ H 0.8137 0.1439 0.5823 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00M 1.425(4) . ?
O001 H001 0.8400 . ?
O002 C015 1.427(5) . ?
O002 H002 0.8400 . ?
O003 C00G 1.219(5) . ?
O004 C00K 1.207(5) . ?
O005 C00U 1.383(5) . ?
O005 H005 0.8400 . ?
O006 C01I 1.372(5) . ?
O006 H006 0.8400 . ?
N1 C00K 1.362(5) . ?
N1 C00N 1.399(5) . ?
N1 H1 0.8800 . ?
O008 C00Y 1.363(5) . ?
O008 C029 1.413(7) . ?
O009 C013 1.374(5) . ?
O009 C01X 1.411(6) . ?
N2 C00G 1.363(5) . ?
N2 C01A 1.413(5) . ?
N2 H2 0.8800 . ?
N4 C018 1.314(6) . ?
N4 C011 1.362(6) . ?
N3 C01M 1.321(6) . ?
N3 C00F 1.369(6) . ?
C2 C00Z 1.377(6) . ?
C2 C00H 1.390(5) . ?
C1 C00H 1.378(6) . ?
C1 C014 1.387(6) . ?
C00F C01O 1.420(6) . ?
C00F C00N 1.427(6) . ?
C00G C00T 1.521(5) . ?
C00H C01S 1.518(6) . ?
C00I C00S 1.377(6) . ?
C00I C00R 1.387(5) . ?
C00I C00X 1.519(6) . ?
C00J C00O 1.384(6) . ?
C00J C00V 1.390(6) . ?
C00J H00J 0.9500 . ?
C00K C00Q 1.531(5) . ?
C00L C010 1.371(6) . ?
C00L C01L 1.402(6) . ?
C00L C00X 1.517(5) . ?
C00M C01E 1.515(6) . ?
C00M C00T 1.543(6) . ?
C00M H00M 1.0000 . ?
C00N C016 1.372(6) . ?
C00O C01C 1.382(6) . ?
C00O C01S 1.521(5) . ?
C00P C015 1.500(6) . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00Q C00X 1.537(5) . ?
C00Q C015 1.551(6) . ?
C00Q H00Q 1.0000 . ?
C00R C00W 1.394(6) . ?
C00R H00R 0.9500 . ?
C00S C012 1.379(6) . ?
C00S H00S 0.9500 . ?
C00T C01S 1.550(5) . ?
C00T H00T 1.0000 . ?
C00U C00W 1.393(6) . ?
C00U C012 1.407(6) . ?
C00V C013 1.383(6) . ?
C00V H00V 0.9500 . ?
C00W C01J 1.543(5) . ?
C00X H00X 1.0000 . ?
C00Y C019 1.385(7) . ?
C00Y C01K 1.387(7) . ?
C00Z C01I 1.399(6) . ?
C00Z C01T 1.551(5) . ?
C010 C01K 1.394(6) . ?
C010 H010 0.9500 . ?
C011 C01B 1.423(6) . ?
C011 C01A 1.423(6) . ?
C012 C028 1.535(6) . ?
C013 C01H 1.371(7) . ?
C014 C01I 1.401(6) . ?
C014 C025 1.549(6) . ?
C015 H015 1.0000 . ?
C016 C01U 1.413(6) . ?
C016 H016 0.9500 . ?
C017 C01A 1.379(6) . ?
C017 C01G 1.413(6) . ?
C017 H017 0.9500 . ?
C018 C01Z 1.403(7) . ?
C018 H018 0.9500 . ?
C019 C01L 1.381(6) . ?
C019 H019 0.9500 . ?
C01B C01N 1.399(7) . ?
C01B C01F 1.412(7) . ?
C01C C01H 1.389(6) . ?
C01C H01C 0.9500 . ?
C01D C01U 1.350(7) . ?
C01D C01O 1.405(7) . ?
C01D H01D 0.9500 . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01E 0.9800 . ?
C01F C01G 1.358(7) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01J C01W 1.525(7) . ?
C01J C01P 1.525(7) . ?
C01J C022 1.541(7) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M C020 1.409(6) . ?
C01M H01M 0.9500 . ?
C01N C01Z 1.355(7) . ?
C01N H01N 0.9500 . ?
C01O C01Q 1.402(7) . ?
C01P H01I 0.9800 . ?
C01P H01J 0.9800 . ?
C01P H01O 0.9800 . ?
C01Q C020 1.350(7) . ?
C01Q H01Q 0.9500 . ?
C01R C025 1.528(7) . ?
C01R H01P 0.9800 . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01S H01T 1.0000 . ?
C01T C024 1.514(7) . ?
C01T C027 1.530(6) . ?
C01T C021 1.532(7) . ?
C01U H01U 0.9500 . ?
C01V C028 1.536(6) . ?
C01V H4A 0.9800 . ?
C01V H3A 0.9800 . ?
C01V H2A 0.9800 . ?
C01W H01$ 0.9800 . ?
C01W H01: 0.9800 . ?
C01W H1A 0.9800 . ?
C01X H10A 0.9800 . ?
C01X H9A 0.9800 . ?
C01X H8A 0.9800 . ?
C01Y C025 1.538(7) . ?
C01Y H7A 0.9800 . ?
C01Y H6A 0.9800 . ?
C01Y H5A 0.9800 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 C028 1.535(7) . ?
C023 H02G 0.9800 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C025 C02A 1.521(6) . ?
C026 C028 1.525(7) . ?
C026 H02M 0.9800 . ?
C026 H02N 0.9800 . ?
C026 H02O 0.9800 . ?
C027 H02P 0.9800 . ?
C027 H02Q 0.9800 . ?
C027 H02R 0.9800 . ?
C029 H02S 0.9800 . ?
C029 H02T 0.9800 . ?
C029 H02U 0.9800 . ?
C02A H02V 0.9800 . ?
C02A H02W 0.9800 . ?
C02A H02$ 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
C00M O001 H001 109.5 . . ?
C015 O002 H002 109.5 . . ?
C00U O005 H005 109.5 . . ?
C01I O006 H006 109.5 . . ?
C00K N1 C00N 126.8(3) . . ?
C00K N1 H1 116.6 . . ?
C00N N1 H1 116.6 . . ?
C00Y O008 C029 116.9(4) . . ?
C013 O009 C01X 118.2(4) . . ?
C00G N2 C01A 128.8(3) . . ?
C00G N2 H2 115.6 . . ?
C01A N2 H2 115.6 . . ?
C018 N4 C011 117.5(4) . . ?
C01M N3 C00F 117.2(4) . . ?
C00Z C2 C00H 122.3(4) . . ?
C00H C1 C014 122.2(4) . . ?
N3 C00F C01O 122.6(4) . . ?
N3 C00F C00N 118.5(4) . . ?
C01O C00F C00N 118.9(4) . . ?
O003 C00G N2 123.1(4) . . ?
O003 C00G C00T 123.1(4) . . ?
N2 C00G C00T 113.8(3) . . ?
C1 C00H C2 118.3(4) . . ?
C1 C00H C01S 123.7(3) . . ?
C2 C00H C01S 117.7(4) . . ?
C00S C00I C00R 118.1(4) . . ?
C00S C00I C00X 120.8(3) . . ?
C00R C00I C00X 121.0(4) . . ?
C00O C00J C00V 121.9(4) . . ?
C00O C00J H00J 119.0 . . ?
C00V C00J H00J 119.0 . . ?
O004 C00K N1 123.4(4) . . ?
O004 C00K C00Q 122.6(4) . . ?
N1 C00K C00Q 113.9(3) . . ?
C010 C00L C01L 117.7(4) . . ?
C010 C00L C00X 119.0(3) . . ?
C01L C00L C00X 122.8(4) . . ?
O001 C00M C01E 110.9(3) . . ?
O001 C00M C00T 110.4(3) . . ?
C01E C00M C00T 115.5(3) . . ?
O001 C00M H00M 106.5 . . ?
C01E C00M H00M 106.5 . . ?
C00T C00M H00M 106.5 . . ?
C016 C00N N1 123.8(4) . . ?
C016 C00N C00F 119.1(4) . . ?
N1 C00N C00F 117.1(4) . . ?
C01C C00O C00J 117.2(4) . . ?
C01C C00O C01S 120.9(4) . . ?
C00J C00O C01S 121.7(4) . . ?
C015 C00P H00A 109.5 . . ?
C015 C00P H00B 109.5 . . ?
H00A C00P H00B 109.5 . . ?
C015 C00P H00C 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
C00K C00Q C00X 108.6(3) . . ?
C00K C00Q C015 108.5(3) . . ?
C00X C00Q C015 113.8(3) . . ?
C00K C00Q H00Q 108.6 . . ?
C00X C00Q H00Q 108.6 . . ?
C015 C00Q H00Q 108.6 . . ?
C00I C00R C00W 122.0(4) . . ?
C00I C00R H00R 119.0 . . ?
C00W C00R H00R 119.0 . . ?
C00I C00S C012 123.4(4) . . ?
C00I C00S H00S 118.3 . . ?
C012 C00S H00S 118.3 . . ?
C00G C00T C00M 110.4(3) . . ?
C00G C00T C01S 110.9(3) . . ?
C00M C00T C01S 111.8(3) . . ?
C00G C00T H00T 107.9 . . ?
C00M C00T H00T 107.9 . . ?
C01S C00T H00T 107.9 . . ?
O005 C00U C00W 116.6(3) . . ?
O005 C00U C012 120.7(4) . . ?
C00W C00U C012 122.7(4) . . ?
C013 C00V C00J 119.6(4) . . ?
C013 C00V H00V 120.2 . . ?
C00J C00V H00V 120.2 . . ?
C00U C00W C00R 117.2(3) . . ?
C00U C00W C01J 122.5(4) . . ?
C00R C00W C01J 120.2(4) . . ?
C00L C00X C00I 108.3(3) . . ?
C00L C00X C00Q 116.0(3) . . ?
C00I C00X C00Q 110.5(3) . . ?
C00L C00X H00X 107.2 . . ?
C00I C00X H00X 107.2 . . ?
C00Q C00X H00X 107.2 . . ?
O008 C00Y C019 116.4(4) . . ?
O008 C00Y C01K 125.1(4) . . ?
C019 C00Y C01K 118.5(4) . . ?
C2 C00Z C01I 117.8(3) . . ?
C2 C00Z C01T 120.0(4) . . ?
C01I C00Z C01T 122.2(4) . . ?
C00L C010 C01K 122.4(4) . . ?
C00L C010 H010 118.8 . . ?
C01K C010 H010 118.8 . . ?
N4 C011 C01B 121.8(4) . . ?
N4 C011 C01A 118.9(4) . . ?
C01B C011 C01A 119.3(4) . . ?
C00S C012 C00U 116.4(4) . . ?
C00S C012 C028 120.6(4) . . ?
C00U C012 C028 123.0(4) . . ?
C01H C013 O009 116.4(4) . . ?
C01H C013 C00V 119.3(4) . . ?
O009 C013 C00V 124.3(4) . . ?
C1 C014 C01I 117.7(4) . . ?
C1 C014 C025 120.5(3) . . ?
C01I C014 C025 121.7(4) . . ?
O002 C015 C00P 110.3(3) . . ?
O002 C015 C00Q 110.4(3) . . ?
C00P C015 C00Q 114.1(3) . . ?
O002 C015 H015 107.2 . . ?
C00P C015 H015 107.2 . . ?
C00Q C015 H015 107.2 . . ?
C00N C016 C01U 121.1(4) . . ?
C00N C016 H016 119.5 . . ?
C01U C016 H016 119.5 . . ?
C01A C017 C01G 119.8(4) . . ?
C01A C017 H017 120.1 . . ?
C01G C017 H017 120.1 . . ?
N4 C018 C01Z 124.6(4) . . ?
N4 C018 H018 117.7 . . ?
C01Z C018 H018 117.7 . . ?
C01L C019 C00Y 121.6(4) . . ?
C01L C019 H019 119.2 . . ?
C00Y C019 H019 119.2 . . ?
C017 C01A N2 123.6(4) . . ?
C017 C01A C011 119.7(4) . . ?
N2 C01A C011 116.6(4) . . ?
C01N C01B C01F 122.6(4) . . ?
C01N C01B C011 117.8(4) . . ?
C01F C01B C011 119.6(4) . . ?
C00O C01C C01H 121.5(4) . . ?
C00O C01C H01C 119.3 . . ?
C01H C01C H01C 119.3 . . ?
C01U C01D C01O 120.2(4) . . ?
C01U C01D H01D 119.9 . . ?
C01O C01D H01D 119.9 . . ?
C00M C01E H01A 109.5 . . ?
C00M C01E H01B 109.5 . . ?
H01A C01E H01B 109.5 . . ?
C00M C01E H01E 109.5 . . ?
H01A C01E H01E 109.5 . . ?
H01B C01E H01E 109.5 . . ?
C01G C01F C01B 119.7(4) . . ?
C01G C01F H01F 120.2 . . ?
C01B C01F H01F 120.2 . . ?
C01F C01G C017 121.9(4) . . ?
C01F C01G H01G 119.0 . . ?
C017 C01G H01G 119.0 . . ?
C013 C01H C01C 120.5(4) . . ?
C013 C01H H01H 119.8 . . ?
C01C C01H H01H 119.8 . . ?
O006 C01I C00Z 115.3(3) . . ?
O006 C01I C014 123.1(4) . . ?
C00Z C01I C014 121.6(4) . . ?
C01W C01J C01P 107.3(4) . . ?
C01W C01J C022 107.9(4) . . ?
C01P C01J C022 110.8(4) . . ?
C01W C01J C00W 111.6(4) . . ?
C01P C01J C00W 110.1(4) . . ?
C022 C01J C00W 109.0(4) . . ?
C00Y C01K C010 119.6(4) . . ?
C00Y C01K H01K 120.2 . . ?
C010 C01K H01K 120.2 . . ?
C019 C01L C00L 120.3(4) . . ?
C019 C01L H01L 119.9 . . ?
C00L C01L H01L 119.9 . . ?
N3 C01M C020 123.8(4) . . ?
N3 C01M H01M 118.1 . . ?
C020 C01M H01M 118.1 . . ?
C01Z C01N C01B 119.9(4) . . ?
C01Z C01N H01N 120.1 . . ?
C01B C01N H01N 120.1 . . ?
C01Q C01O C01D 122.8(4) . . ?
C01Q C01O C00F 117.2(4) . . ?
C01D C01O C00F 120.0(4) . . ?
C01J C01P H01I 109.5 . . ?
C01J C01P H01J 109.5 . . ?
H01I C01P H01J 109.5 . . ?
C01J C01P H01O 109.5 . . ?
H01I C01P H01O 109.5 . . ?
H01J C01P H01O 109.5 . . ?
C020 C01Q C01O 120.2(4) . . ?
C020 C01Q H01Q 119.9 . . ?
C01O C01Q H01Q 119.9 . . ?
C025 C01R H01P 109.5 . . ?
C025 C01R H01R 109.5 . . ?
H01P C01R H01R 109.5 . . ?
C025 C01R H01S 109.5 . . ?
H01P C01R H01S 109.5 . . ?
H01R C01R H01S 109.5 . . ?
C00H C01S C00O 108.7(3) . . ?
C00H C01S C00T 114.1(3) . . ?
C00O C01S C00T 112.0(3) . . ?
C00H C01S H01T 107.2 . . ?
C00O C01S H01T 107.2 . . ?
C00T C01S H01T 107.2 . . ?
C024 C01T C027 107.5(4) . . ?
C024 C01T C021 107.5(4) . . ?
C027 C01T C021 110.8(4) . . ?
C024 C01T C00Z 111.9(4) . . ?
C027 C01T C00Z 109.6(3) . . ?
C021 C01T C00Z 109.5(4) . . ?
C01D C01U C016 120.7(4) . . ?
C01D C01U H01U 119.6 . . ?
C016 C01U H01U 119.6 . . ?
C028 C01V H4A 109.5 . . ?
C028 C01V H3A 109.5 . . ?
H4A C01V H3A 109.5 . . ?
C028 C01V H2A 109.5 . . ?
H4A C01V H2A 109.5 . . ?
H3A C01V H2A 109.5 . . ?
C01J C01W H01$ 109.5 . . ?
C01J C01W H01: 109.5 . . ?
H01$ C01W H01: 109.5 . . ?
C01J C01W H1A 109.5 . . ?
H01$ C01W H1A 109.5 . . ?
H01: C01W H1A 109.5 . . ?
O009 C01X H10A 109.5 . . ?
O009 C01X H9A 109.5 . . ?
H10A C01X H9A 109.5 . . ?
O009 C01X H8A 109.5 . . ?
H10A C01X H8A 109.5 . . ?
H9A C01X H8A 109.5 . . ?
C025 C01Y H7A 109.5 . . ?
C025 C01Y H6A 109.5 . . ?
H7A C01Y H6A 109.5 . . ?
C025 C01Y H5A 109.5 . . ?
H7A C01Y H5A 109.5 . . ?
H6A C01Y H5A 109.5 . . ?
C01N C01Z C018 118.4(4) . . ?
C01N C01Z H01Z 120.8 . . ?
C018 C01Z H01Z 120.8 . . ?
C01Q C020 C01M 119.0(5) . . ?
C01Q C020 H020 120.5 . . ?
C01M C020 H020 120.5 . . ?
C01T C021 H02A 109.5 . . ?
C01T C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
C01T C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01J C022 H02D 109.5 . . ?
C01J C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
C01J C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C028 C023 H02G 109.5 . . ?
C028 C023 H02H 109.5 . . ?
H02G C023 H02H 109.5 . . ?
C028 C023 H02I 109.5 . . ?
H02G C023 H02I 109.5 . . ?
H02H C023 H02I 109.5 . . ?
C01T C024 H02J 109.5 . . ?
C01T C024 H02K 109.5 . . ?
H02J C024 H02K 109.5 . . ?
C01T C024 H02L 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C02A C025 C01R 106.5(4) . . ?
C02A C025 C01Y 106.5(4) . . ?
C01R C025 C01Y 111.2(4) . . ?
C02A C025 C014 111.4(4) . . ?
C01R C025 C014 111.0(4) . . ?
C01Y C025 C014 110.1(4) . . ?
C028 C026 H02M 109.5 . . ?
C028 C026 H02N 109.5 . . ?
H02M C026 H02N 109.5 . . ?
C028 C026 H02O 109.5 . . ?
H02M C026 H02O 109.5 . . ?
H02N C026 H02O 109.5 . . ?
C01T C027 H02P 109.5 . . ?
C01T C027 H02Q 109.5 . . ?
H02P C027 H02Q 109.5 . . ?
C01T C027 H02R 109.5 . . ?
H02P C027 H02R 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
C026 C028 C023 110.7(4) . . ?
C026 C028 C012 110.2(4) . . ?
C023 C028 C012 111.0(4) . . ?
C026 C028 C01V 107.2(4) . . ?
C023 C028 C01V 106.1(4) . . ?
C012 C028 C01V 111.6(4) . . ?
O008 C029 H02S 109.5 . . ?
O008 C029 H02T 109.5 . . ?
H02S C029 H02T 109.5 . . ?
O008 C029 H02U 109.5 . . ?
H02S C029 H02U 109.5 . . ?
H02T C029 H02U 109.5 . . ?
C025 C02A H02V 109.5 . . ?
C025 C02A H02W 109.5 . . ?
H02V C02A H02W 109.5 . . ?
C025 C02A H02$ 109.5 . . ?
H02V C02A H02$ 109.5 . . ?
H02W C02A H02$ 109.5 . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.074

_shelxl_version_number           2014/6


# start Validation Reply Form
_vrf_PLAT414_mo_OCJG310118_0m_a  
;
PROBLEM: Short Intra D-H..H-X       H005     ..H02H             1.77 Ang.  
RESPONSE: This is generated because of the weak intramolecular hydrogen bonding 
interaction
;
####################################################################### 
# 
# 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_TEST1_a
_database_code_depnum_ccdc_archive 'CCDC 1831347'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H43 N2 O6 S'
_chemical_formula_weight         631.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   11.571(3)
_cell_length_b                   25.090(6)
_cell_length_c                   11.915(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3459.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    6658
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      106(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25609
_diffrn_reflns_av_unetI/netI     0.1631
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.855
_reflns_number_total             10699
_reflns_number_gt                6162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.849
_reflns_Friedel_fraction_full    0.827

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2015 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.26(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10699
_refine_ls_number_parameters     831
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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
S001 S 0.5579(2) 0.26535(9) 0.8127(3) 0.0551(8) Uani 1 1 d . . . . .
S002 S 0.4430(3) 0.74303(10) -0.2449(3) 0.0680(10) Uani 1 1 d . . . . .
O003 O 0.7517(6) 0.4819(2) 0.3391(5) 0.0378(15) Uani 1 1 d . . . . .
H003 H 0.7352 0.4986 0.3980 0.057 Uiso 1 1 calc R U . . .
O004 O 0.4604(5) 0.30819(19) 0.8232(5) 0.0308(14) Uani 1 1 d . . . . .
N1 N 0.3762(6) 0.6072(3) -0.0009(6) 0.0282(16) Uani 1 1 d . . . . .
O006 O 0.9452(5) 0.4705(2) 0.6232(5) 0.0393(15) Uani 1 1 d . . . . .
O007 O 0.4497(5) 0.6849(2) -0.1964(5) 0.0335(14) Uani 1 1 d . . . . .
O008 O 0.4762(5) 0.5505(2) -0.1157(5) 0.0367(14) Uani 1 1 d . . . . .
O009 O 0.2184(5) 0.5527(2) 0.3414(5) 0.0382(15) Uani 1 1 d . . . . .
H009 H 0.2334 0.5392 0.2785 0.057 Uiso 1 1 calc R U . . .
O00A O 0.2430(5) 0.4082(2) 0.7990(5) 0.0365(14) Uani 1 1 d . . . . .
O00B O 0.5066(6) 0.2177(2) 0.8576(6) 0.0522(19) Uani 1 1 d . . . . .
N00C N 0.2475(6) 0.3444(3) 0.6619(6) 0.0333(17) Uani 1 1 d . . . . .
O1 O 1.0493(6) 0.7613(3) -0.0217(7) 0.061(2) Uani 1 1 d . . . . .
N00E N 0.2184(6) 0.6524(3) 0.1285(6) 0.0303(16) Uani 1 1 d . . . . .
C3 C 0.3875(7) 0.4707(3) 0.5961(6) 0.0213(17) Uani 1 1 d . . . . .
C1 C 0.6932(7) 0.5754(3) 0.0565(7) 0.0239(18) Uani 1 1 d . . . . .
O00H O 0.3271(7) 0.7501(3) -0.2764(7) 0.068(2) Uani 1 1 d . . . . .
C00I C 0.1868(7) 0.6054(3) 0.0785(7) 0.0247(18) Uani 1 1 d . . . . .
C00J C 0.4674(6) 0.5921(3) -0.0641(7) 0.0239(18) Uani 1 1 d . . . . .
C00K C 0.5901(7) 0.4507(3) 0.6688(7) 0.0262(18) Uani 1 1 d . . . . .
C00L C 0.6844(7) 0.6085(3) -0.0483(7) 0.0235(18) Uani 1 1 d . . . . .
H00L H 0.7001 0.5843 -0.1131 0.028 Uiso 1 1 calc R U . . .
C00M C 0.4594(7) 0.4464(3) 0.6895(7) 0.0258(18) Uani 1 1 d . . . . .
H00M H 0.4423 0.4671 0.7593 0.031 Uiso 1 1 calc R U . . .
C00N C 0.2714(7) 0.5231(3) 0.4248(7) 0.0278(19) Uani 1 1 d . . . . .
C00O C 0.6467(7) 0.4230(3) 0.5823(7) 0.0267(18) Uani 1 1 d . . . . .
H00O H 0.6036 0.4001 0.5345 0.032 Uiso 1 1 calc R U . . .
C00P C 0.2678(7) 0.5802(3) 0.0063(7) 0.0259(18) Uani 1 1 d . . . . .
C00Q C 0.6566(7) 0.4837(3) 0.7373(7) 0.0258(18) Uani 1 1 d . . . . .
H00Q H 0.6205 0.5027 0.7967 0.031 Uiso 1 1 calc R U . . .
C00R C 0.6718(7) 0.5958(3) 0.1623(6) 0.0244(18) Uani 1 1 d . . . . .
H00R H 0.6430 0.6311 0.1683 0.029 Uiso 1 1 calc R U . . .
C00S C 0.3801(7) 0.4484(3) 0.4913(7) 0.0264(18) Uani 1 1 d . . . . .
H00S H 0.4157 0.4149 0.4784 0.032 Uiso 1 1 calc R U . . .
C00T C 0.5648(7) 0.6337(3) -0.0683(7) 0.0283(19) Uani 1 1 d . . . . .
H00T H 0.5505 0.6605 -0.0077 0.034 Uiso 1 1 calc R U . . .
C00U C 0.0766(7) 0.5826(3) 0.0903(7) 0.031(2) Uani 1 1 d . . . . .
C00V C 0.9636(8) 0.7234(4) -0.0348(8) 0.038(2) Uani 1 1 d . . . . .
C00W C 0.3194(8) 0.4475(3) 0.2844(7) 0.035(2) Uani 1 1 d . . . . .
C00X C 0.2723(7) 0.5462(3) 0.5312(7) 0.0250(18) Uani 1 1 d . . . . .
C00Y C 0.3332(6) 0.5192(3) 0.6155(7) 0.0239(18) Uani 1 1 d . . . . .
H00Y H 0.3374 0.5346 0.6882 0.029 Uiso 1 1 calc R U . . .
C00Z C 0.7288(7) 0.5223(3) 0.0468(7) 0.0253(18) Uani 1 1 d . . . . .
H00Z H 0.7404 0.5075 -0.0257 0.030 Uiso 1 1 calc R U . . .
C010 C 0.7294(7) 0.5135(3) 0.2471(7) 0.031(2) Uani 1 1 d . . . . .
O011 O 0.5343(7) 0.7492(4) -0.3339(9) 0.097(3) Uani 1 1 d . . . . .
C012 C 0.7696(7) 0.6985(3) 0.0123(7) 0.033(2) Uani 1 1 d . . . . .
H012 H 0.6985 0.7060 0.0491 0.040 Uiso 1 1 calc R U . . .
C013 C 0.4914(8) 0.3660(3) 0.8129(7) 0.030(2) Uani 1 1 d . . . . .
H6A H 0.5760 0.3686 0.7966 0.037 Uiso 1 1 calc R U . . .
C014 C 0.7483(7) 0.4899(3) 0.1433(7) 0.0236(18) Uani 1 1 d . . . . .
C015 C 0.2127(7) 0.5999(3) 0.5563(7) 0.0267(19) Uani 1 1 d . . . . .
O016 O 0.6606(6) 0.2851(3) 0.8615(10) 0.103(4) Uani 1 1 d . . . . .
C017 C 0.3210(6) 0.4739(3) 0.4011(6) 0.0238(18) Uani 1 1 d . . . . .
C018 C 0.7763(7) 0.4894(3) 0.7197(7) 0.031(2) Uani 1 1 d . . . . .
H018 H 0.8201 0.5119 0.7675 0.038 Uiso 1 1 calc R U . . .
C019 C 0.7809(7) 0.6508(3) -0.0474(7) 0.0256(18) Uani 1 1 d . . . . .
C01A C 0.2174(8) 0.6143(3) 0.6799(8) 0.037(2) Uani 1 1 d . . . . .
H01A H 0.1775 0.5869 0.7238 0.056 Uiso 1 1 calc R U . . .
H01B H 0.1795 0.6488 0.6916 0.056 Uiso 1 1 calc R U . . .
H01C H 0.2982 0.6166 0.7041 0.056 Uiso 1 1 calc R U . . .
C01B C 0.2965(8) 0.3822(3) 0.7316(7) 0.0299(19) Uani 1 1 d . . . . .
C01C C -0.0034(8) 0.6094(4) 0.1625(7) 0.036(2) Uani 1 1 d . . . . .
H01D H -0.0782 0.5950 0.1750 0.043 Uiso 1 1 calc R U . . .
C01D C 0.1309(7) 0.3309(3) 0.6534(8) 0.035(2) Uani 1 1 d . . . . .
C01E C 0.6907(7) 0.5667(3) 0.2613(7) 0.0265(18) Uani 1 1 d . . . . .
C01F C 0.7855(8) 0.5928(4) 0.4437(8) 0.042(2) Uani 1 1 d . . . . .
H01E H 0.7705 0.6072 0.5188 0.062 Uiso 1 1 calc R U . . .
H01F H 0.8413 0.6157 0.4048 0.062 Uiso 1 1 calc R U . . .
H01G H 0.8169 0.5567 0.4501 0.062 Uiso 1 1 calc R U . . .
C01G C 0.8303(7) 0.4623(3) 0.6334(7) 0.031(2) Uani 1 1 d . . . . .
C01H C 0.2412(7) 0.5340(3) -0.0479(7) 0.030(2) Uani 1 1 d . . . . .
H01H H 0.2968 0.5165 -0.0935 0.036 Uiso 1 1 calc R U . . .
C01I C 0.8586(8) 0.7352(4) 0.0195(8) 0.041(2) Uani 1 1 d . . . . .
H01I H 0.8492 0.7676 0.0600 0.049 Uiso 1 1 calc R U . . .
C01J C 0.0485(7) 0.5353(3) 0.0314(7) 0.033(2) Uani 1 1 d . . . . .
H01J H -0.0260 0.5198 0.0390 0.039 Uiso 1 1 calc R U . . .
C01K C 0.8846(7) 0.6421(3) -0.1013(7) 0.0303(19) Uani 1 1 d . . . . .
H01K H 0.8939 0.6106 -0.1445 0.036 Uiso 1 1 calc R U . . .
C01L C 0.7865(7) 0.4322(3) 0.1297(7) 0.0283(19) Uani 1 1 d . . . . .
C01M C 0.7656(8) 0.4287(3) 0.5656(7) 0.030(2) Uani 1 1 d . . . . .
H01M H 0.8025 0.4093 0.5072 0.036 Uiso 1 1 calc R U . . .
C01N C 0.5787(8) 0.5612(4) 0.4432(7) 0.038(2) Uani 1 1 d . . . . .
H01L H 0.6042 0.5246 0.4579 0.057 Uiso 1 1 calc R U . . .
H01N H 0.5074 0.5605 0.3989 0.057 Uiso 1 1 calc R U . . .
H01O H 0.5642 0.5794 0.5146 0.057 Uiso 1 1 calc R U . . .
C01O C 0.5655(7) 0.6630(3) -0.1809(7) 0.033(2) Uani 1 1 d . . . . .
H01P H 0.6227 0.6928 -0.1776 0.039 Uiso 1 1 calc R U . . .
N2 N 0.1895(8) 0.2897(3) 0.4829(8) 0.060(3) Uani 1 1 d . . . . .
C01Q C 0.9034(8) 0.4216(3) 0.1887(8) 0.040(2) Uani 1 1 d . . . . .
H01Q H 0.9276 0.3847 0.1744 0.060 Uiso 1 1 calc R U . . .
H01R H 0.8947 0.4270 0.2697 0.060 Uiso 1 1 calc R U . . .
H01S H 0.9619 0.4461 0.1594 0.060 Uiso 1 1 calc R U . . .
C01R C 0.1013(8) 0.3019(3) 0.5511(8) 0.040(2) Uani 1 1 d . . . . .
C01S C 0.6735(7) 0.5912(3) 0.3775(7) 0.0301(19) Uani 1 1 d . . . . .
C01T C 0.2745(8) 0.6447(3) 0.4914(7) 0.036(2) Uani 1 1 d . . . . .
H01T H 0.3569 0.6447 0.5107 0.054 Uiso 1 1 calc R U . . .
H01U H 0.2405 0.6792 0.5118 0.054 Uiso 1 1 calc R U . . .
H01V H 0.2655 0.6388 0.4106 0.054 Uiso 1 1 calc R U . . .
C01U C 1.0040(8) 0.4493(4) 0.5287(8) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.9971 0.4104 0.5288 0.062 Uiso 1 1 calc R U . . .
H3A H 1.0859 0.4592 0.5322 0.062 Uiso 1 1 calc R U . . .
H4A H 0.9698 0.4636 0.4598 0.062 Uiso 1 1 calc R U . . .
C01V C 0.4258(7) 0.3880(3) 0.7130(7) 0.0261(19) Uani 1 1 d . . . . .
H14A H 0.4472 0.3663 0.6457 0.031 Uiso 1 1 calc R U . . .
C01W C 0.4694(9) 0.3900(3) 0.9264(7) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.3887 0.3840 0.9478 0.060 Uiso 1 1 calc R U . . .
H16A H 0.4848 0.4284 0.9237 0.060 Uiso 1 1 calc R U . . .
H9A H 0.5204 0.3733 0.9819 0.060 Uiso 1 1 calc R U . . .
C01X C 0.3726(8) 0.3920(3) 0.2841(8) 0.038(2) Uani 1 1 d . . . . .
H01$ H 0.4509 0.3937 0.3150 0.058 Uiso 1 1 calc R U . . .
H01: H 0.3757 0.3785 0.2070 0.058 Uiso 1 1 calc R U . . .
H01 H 0.3252 0.3681 0.3301 0.058 Uiso 1 1 calc R U . . .
C01Y C 0.0291(8) 0.6554(4) 0.2129(8) 0.041(2) Uani 1 1 d . . . . .
H01Y H -0.0220 0.6739 0.2618 0.049 Uiso 1 1 calc R U . . .
C01Z C 0.1409(7) 0.6752(3) 0.1906(8) 0.037(2) Uani 1 1 d . . . . .
H01Z H 0.1611 0.7083 0.2241 0.045 Uiso 1 1 calc R U . . .
C020 C 0.0858(7) 0.5973(4) 0.5233(8) 0.036(2) Uani 1 1 d . . . . .
H02A H 0.0795 0.5908 0.4425 0.054 Uiso 1 1 calc R U . . .
H02B H 0.0482 0.6312 0.5418 0.054 Uiso 1 1 calc R U . . .
H02C H 0.0480 0.5683 0.5644 0.054 Uiso 1 1 calc R U . . .
C021 C 0.5906(9) 0.6286(4) -0.2839(8) 0.048(3) Uani 1 1 d . . . . .
H02D H 0.5381 0.5980 -0.2848 0.072 Uiso 1 1 calc R U . . .
H02E H 0.6707 0.6160 -0.2810 0.072 Uiso 1 1 calc R U . . .
H02F H 0.5790 0.6498 -0.3521 0.072 Uiso 1 1 calc R U . . .
C022 C 0.8012(8) 0.4163(3) 0.0069(8) 0.040(2) Uani 1 1 d . . . . .
H02G H 0.7268 0.4195 -0.0319 0.060 Uiso 1 1 calc R U . . .
H02H H 0.8283 0.3793 0.0026 0.060 Uiso 1 1 calc R U . . .
H02I H 0.8578 0.4399 -0.0288 0.060 Uiso 1 1 calc R U . . .
C023 C -0.0134(9) 0.2873(4) 0.5335(9) 0.049(3) Uani 1 1 d . . . . .
C024 C 0.1272(8) 0.5126(3) -0.0345(8) 0.037(2) Uani 1 1 d . . . . .
H024 H 0.1070 0.4811 -0.0742 0.044 Uiso 1 1 calc R U . . .
C025 C -0.0992(9) 0.3011(4) 0.6118(10) 0.053(3) Uani 1 1 d . . . . .
H025 H -0.1778 0.2925 0.5974 0.063 Uiso 1 1 calc R U . . .
C026 C 0.0464(8) 0.3426(4) 0.7304(9) 0.049(3) Uani 1 1 d . . . . .
H026 H 0.0651 0.3610 0.7976 0.058 Uiso 1 1 calc R U . . .
C027 C 0.1927(8) 0.4403(4) 0.2432(8) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.1514 0.4165 0.2946 0.070 Uiso 1 1 calc R U . . .
H02K H 0.1929 0.4248 0.1677 0.070 Uiso 1 1 calc R U . . .
H02L H 0.1540 0.4750 0.2413 0.070 Uiso 1 1 calc R U . . .
C028 C 0.3904(8) 0.4823(4) 0.2008(7) 0.046(2) Uani 1 1 d . . . . .
H02M H 0.3615 0.5190 0.2025 0.068 Uiso 1 1 calc R U . . .
H02N H 0.3824 0.4679 0.1248 0.068 Uiso 1 1 calc R U . . .
H02O H 0.4721 0.4820 0.2227 0.068 Uiso 1 1 calc R U . . .
C029 C 0.9753(8) 0.6776(3) -0.0948(7) 0.035(2) Uani 1 1 d . . . . .
H029 H 1.0460 0.6701 -0.1321 0.043 Uiso 1 1 calc R U . . .
C02A C 0.6295(9) 0.6494(3) 0.3658(8) 0.047(3) Uani 1 1 d . . . . .
H02P H 0.6104 0.6636 0.4402 0.070 Uiso 1 1 calc R U . . .
H02Q H 0.5603 0.6500 0.3183 0.070 Uiso 1 1 calc R U . . .
H02R H 0.6899 0.6714 0.3315 0.070 Uiso 1 1 calc R U . . .
C02B C -0.0694(9) 0.3268(4) 0.7086(10) 0.056(3) Uani 1 1 d . . . . .
H02S H -0.1275 0.3343 0.7626 0.068 Uiso 1 1 calc R U . . .
C02C C 0.6941(8) 0.3950(3) 0.1809(8) 0.041(2) Uani 1 1 d . . . . .
H02T H 0.6205 0.4001 0.1416 0.062 Uiso 1 1 calc R U . . .
H02U H 0.6841 0.4034 0.2607 0.062 Uiso 1 1 calc R U . . .
H02V H 0.7190 0.3578 0.1731 0.062 Uiso 1 1 calc R U . . .
C02D C -0.0379(11) 0.2618(5) 0.4321(11) 0.072(4) Uani 1 1 d . . . . .
H02W H -0.1154 0.2539 0.4114 0.086 Uiso 1 1 calc R U . . .
C02E C 0.1648(14) 0.2626(6) 0.3951(13) 0.104(5) Uani 1 1 d . . . . .
H02$ H 0.2268 0.2513 0.3485 0.125 Uiso 1 1 calc R U . . .
C2 C 1.1538(10) 0.7546(5) -0.0759(11) 0.074(4) Uani 1 1 d . . . . .
H13A H 1.1926 0.7228 -0.0465 0.111 Uiso 1 1 calc R U . . .
H2B H 1.2025 0.7860 -0.0630 0.111 Uiso 1 1 calc R U . . .
H2C H 1.1404 0.7503 -0.1566 0.111 Uiso 1 1 calc R U . . .
C02G C 0.0520(14) 0.2484(6) 0.3634(14) 0.105(5) Uani 1 1 d . . . . .
H17A H 0.0385 0.2298 0.2951 0.126 Uiso 1 1 calc R U . . .
C02H C 0.4855(10) 0.7820(3) -0.1358(12) 0.072(4) Uani 1 1 d . . . . .
H12A H 0.4851 0.8195 -0.1592 0.108 Uiso 1 1 calc R U . . .
H1A H 0.5637 0.7719 -0.1126 0.108 Uiso 1 1 calc R U . . .
H11A H 0.4321 0.7772 -0.0728 0.108 Uiso 1 1 calc R U . . .
C02I C 0.5771(13) 0.2575(4) 0.6670(12) 0.098(6) Uani 1 1 d . . . . .
H7A H 0.5994 0.2917 0.6338 0.147 Uiso 1 1 calc R U . . .
H8A H 0.5046 0.2452 0.6331 0.147 Uiso 1 1 calc R U . . .
H02 H 0.6379 0.2311 0.6531 0.147 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O016 1.413(9) . ?
S001 O00B 1.437(6) . ?
S001 O004 1.563(6) . ?
S001 C02I 1.762(14) . ?
S002 O00H 1.403(8) . ?
S002 O011 1.505(9) . ?
S002 O007 1.570(6) . ?
S002 C02H 1.700(12) . ?
O003 C010 1.378(10) . ?
O003 H003 0.8400 . ?
O004 C013 1.499(9) . ?
N1 C00J 1.350(10) . ?
N1 C00P 1.428(10) . ?
O006 C01G 1.352(10) . ?
O006 C01U 1.420(10) . ?
O007 C01O 1.461(10) . ?
O008 C00J 1.217(9) . ?
O009 C00N 1.385(10) . ?
O009 H009 0.8400 . ?
O00A C01B 1.205(10) . ?
N00C C01B 1.383(11) . ?
N00C C01D 1.395(10) . ?
O1 C2 1.380(13) . ?
O1 C00V 1.383(11) . ?
N00E C01Z 1.296(10) . ?
N00E C00I 1.372(10) . ?
C3 C00S 1.370(11) . ?
C3 C00Y 1.389(11) . ?
C3 C00M 1.518(11) . ?
C1 C00R 1.382(11) . ?
C1 C00Z 1.399(11) . ?
C1 C00L 1.503(11) . ?
C00I C00U 1.404(12) . ?
C00I C00P 1.421(11) . ?
C00J C00T 1.536(11) . ?
C00K C00Q 1.394(11) . ?
C00K C00O 1.405(11) . ?
C00K C00M 1.536(11) . ?
C00L C00T 1.540(11) . ?
C00L C019 1.540(11) . ?
C00L H00L 1.0000 . ?
C00M C01V 1.543(10) . ?
C00M H00M 1.0000 . ?
C00N C017 1.391(11) . ?
C00N C00X 1.394(11) . ?
C00O C01M 1.397(12) . ?
C00O H00O 0.9500 . ?
C00P C01H 1.361(11) . ?
C00Q C018 1.408(11) . ?
C00Q H00Q 0.9500 . ?
C00R C01E 1.405(11) . ?
C00R H00R 0.9500 . ?
C00S C017 1.425(11) . ?
C00S H00S 0.9500 . ?
C00T C01O 1.530(11) . ?
C00T H00T 1.0000 . ?
C00U C01J 1.418(12) . ?
C00U C01C 1.431(12) . ?
C00V C029 1.359(13) . ?
C00V C01I 1.408(13) . ?
C00W C01X 1.522(12) . ?
C00W C017 1.540(11) . ?
C00W C027 1.557(12) . ?
C00W C028 1.559(13) . ?
C00X C00Y 1.401(11) . ?
C00X C015 1.542(11) . ?
C00Y H00Y 0.9500 . ?
C00Z C014 1.426(11) . ?
C00Z H00Z 0.9500 . ?
C010 C014 1.390(11) . ?
C010 C01E 1.416(11) . ?
C012 C01I 1.385(12) . ?
C012 C019 1.399(11) . ?
C012 H012 0.9500 . ?
C013 C01W 1.503(12) . ?
C013 C01V 1.515(11) . ?
C013 H6A 1.0000 . ?
C014 C01L 1.522(11) . ?
C015 C01A 1.517(12) . ?
C015 C020 1.521(11) . ?
C015 C01T 1.541(11) . ?
C018 C01G 1.382(11) . ?
C018 H018 0.9500 . ?
C019 C01K 1.379(11) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B C01V 1.520(12) . ?
C01C C01Y 1.355(13) . ?
C01C H01D 0.9500 . ?
C01D C026 1.373(13) . ?
C01D C01R 1.460(13) . ?
C01E C01S 1.528(11) . ?
C01F C01S 1.517(12) . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01G C01M 1.387(12) . ?
C01H C024 1.433(12) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J C024 1.330(12) . ?
C01J H01J 0.9500 . ?
C01K C029 1.378(12) . ?
C01K H01K 0.9500 . ?
C01L C022 1.526(12) . ?
C01L C02C 1.546(12) . ?
C01L C01Q 1.548(12) . ?
C01M H01M 0.9500 . ?
C01N C01S 1.545(12) . ?
C01N H01L 0.9800 . ?
C01N H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01O C021 1.528(13) . ?
C01O H01P 1.0000 . ?
N2 C02E 1.280(14) . ?
N2 C01R 1.339(12) . ?
C01Q H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01Q H01S 0.9800 . ?
C01R C023 1.392(13) . ?
C01S C02A 1.553(12) . ?
C01T H01T 0.9800 . ?
C01T H01U 0.9800 . ?
C01T H01V 0.9800 . ?
C01U H5A 0.9800 . ?
C01U H3A 0.9800 . ?
C01U H4A 0.9800 . ?
C01V H14A 1.0000 . ?
C01W H15A 0.9800 . ?
C01W H16A 0.9800 . ?
C01W H9A 0.9800 . ?
C01X H01$ 0.9800 . ?
C01X H01: 0.9800 . ?
C01X H01 0.9800 . ?
C01Y C01Z 1.410(12) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 C02D 1.398(15) . ?
C023 C025 1.405(15) . ?
C024 H024 0.9500 . ?
C025 C02B 1.366(15) . ?
C025 H025 0.9500 . ?
C026 C02B 1.421(14) . ?
C026 H026 0.9500 . ?
C027 H10A 0.9800 . ?
C027 H02K 0.9800 . ?
C027 H02L 0.9800 . ?
C028 H02M 0.9800 . ?
C028 H02N 0.9800 . ?
C028 H02O 0.9800 . ?
C029 H029 0.9500 . ?
C02A H02P 0.9800 . ?
C02A H02Q 0.9800 . ?
C02A H02R 0.9800 . ?
C02B H02S 0.9500 . ?
C02C H02T 0.9800 . ?
C02C H02U 0.9800 . ?
C02C H02V 0.9800 . ?
C02D C02G 1.366(18) . ?
C02D H02W 0.9500 . ?
C02E C02G 1.40(2) . ?
C02E H02$ 0.9500 . ?
C2 H13A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C02G H17A 0.9500 . ?
C02H H12A 0.9800 . ?
C02H H1A 0.9800 . ?
C02H H11A 0.9800 . ?
C02I H7A 0.9800 . ?
C02I H8A 0.9800 . ?
C02I H02 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
O016 S001 O00B 119.0(5) . . ?
O016 S001 O004 109.5(4) . . ?
O00B S001 O004 104.2(3) . . ?
O016 S001 C02I 109.8(7) . . ?
O00B S001 C02I 109.0(5) . . ?
O004 S001 C02I 104.3(5) . . ?
O00H S002 O011 118.0(6) . . ?
O00H S002 O007 105.3(4) . . ?
O011 S002 O007 108.7(4) . . ?
O00H S002 C02H 114.0(5) . . ?
O011 S002 C02H 106.1(6) . . ?
O007 S002 C02H 103.8(5) . . ?
C010 O003 H003 109.5 . . ?
C013 O004 S001 119.1(5) . . ?
C00J N1 C00P 126.0(6) . . ?
C01G O006 C01U 119.1(7) . . ?
C01O O007 S002 116.2(5) . . ?
C00N O009 H009 109.5 . . ?
C01B N00C C01D 127.4(8) . . ?
C2 O1 C00V 119.5(9) . . ?
C01Z N00E C00I 116.4(7) . . ?
C00S C3 C00Y 118.7(7) . . ?
C00S C3 C00M 122.6(7) . . ?
C00Y C3 C00M 118.6(7) . . ?
C00R C1 C00Z 118.6(7) . . ?
C00R C1 C00L 122.8(7) . . ?
C00Z C1 C00L 118.6(7) . . ?
N00E C00I C00U 123.2(7) . . ?
N00E C00I C00P 118.1(7) . . ?
C00U C00I C00P 118.6(7) . . ?
O008 C00J N1 126.0(7) . . ?
O008 C00J C00T 120.3(7) . . ?
N1 C00J C00T 113.7(6) . . ?
C00Q C00K C00O 117.7(7) . . ?
C00Q C00K C00M 119.4(7) . . ?
C00O C00K C00M 122.8(7) . . ?
C1 C00L C00T 114.6(6) . . ?
C1 C00L C019 109.0(6) . . ?
C00T C00L C019 111.8(6) . . ?
C1 C00L H00L 107.0 . . ?
C00T C00L H00L 107.0 . . ?
C019 C00L H00L 107.0 . . ?
C3 C00M C00K 113.2(6) . . ?
C3 C00M C01V 112.1(6) . . ?
C00K C00M C01V 110.1(6) . . ?
C3 C00M H00M 107.0 . . ?
C00K C00M H00M 107.0 . . ?
C01V C00M H00M 107.0 . . ?
O009 C00N C017 120.9(7) . . ?
O009 C00N C00X 115.6(7) . . ?
C017 C00N C00X 123.5(7) . . ?
C01M C00O C00K 120.9(8) . . ?
C01M C00O H00O 119.6 . . ?
C00K C00O H00O 119.6 . . ?
C01H C00P C00I 121.1(7) . . ?
C01H C00P N1 125.0(8) . . ?
C00I C00P N1 113.9(7) . . ?
C00K C00Q C018 121.1(7) . . ?
C00K C00Q H00Q 119.5 . . ?
C018 C00Q H00Q 119.5 . . ?
C1 C00R C01E 123.1(7) . . ?
C1 C00R H00R 118.4 . . ?
C01E C00R H00R 118.4 . . ?
C3 C00S C017 122.3(7) . . ?
C3 C00S H00S 118.8 . . ?
C017 C00S H00S 118.8 . . ?
C01O C00T C00J 111.1(7) . . ?
C01O C00T C00L 109.1(7) . . ?
C00J C00T C00L 112.1(6) . . ?
C01O C00T H00T 108.1 . . ?
C00J C00T H00T 108.1 . . ?
C00L C00T H00T 108.1 . . ?
C00I C00U C01J 120.0(8) . . ?
C00I C00U C01C 117.2(7) . . ?
C01J C00U C01C 122.8(8) . . ?
C029 C00V O1 124.6(9) . . ?
C029 C00V C01I 120.4(8) . . ?
O1 C00V C01I 114.9(9) . . ?
C01X C00W C017 112.9(7) . . ?
C01X C00W C027 105.8(7) . . ?
C017 C00W C027 110.3(7) . . ?
C01X C00W C028 107.4(8) . . ?
C017 C00W C028 109.3(7) . . ?
C027 C00W C028 111.1(7) . . ?
C00N C00X C00Y 117.0(7) . . ?
C00N C00X C015 122.5(7) . . ?
C00Y C00X C015 120.5(7) . . ?
C3 C00Y C00X 122.1(7) . . ?
C3 C00Y H00Y 118.9 . . ?
C00X C00Y H00Y 118.9 . . ?
C1 C00Z C014 121.6(7) . . ?
C1 C00Z H00Z 119.2 . . ?
C014 C00Z H00Z 119.2 . . ?
O003 C010 C014 115.6(7) . . ?
O003 C010 C01E 120.5(7) . . ?
C014 C010 C01E 123.9(8) . . ?
C01I C012 C019 122.1(8) . . ?
C01I C012 H012 119.0 . . ?
C019 C012 H012 119.0 . . ?
O004 C013 C01W 105.9(6) . . ?
O004 C013 C01V 107.3(6) . . ?
C01W C013 C01V 118.4(7) . . ?
O004 C013 H6A 108.3 . . ?
C01W C013 H6A 108.3 . . ?
C01V C013 H6A 108.3 . . ?
C010 C014 C00Z 116.7(7) . . ?
C010 C014 C01L 123.1(7) . . ?
C00Z C014 C01L 120.2(7) . . ?
C01A C015 C020 107.2(7) . . ?
C01A C015 C01T 107.2(7) . . ?
C020 C015 C01T 110.5(7) . . ?
C01A C015 C00X 112.4(7) . . ?
C020 C015 C00X 110.1(7) . . ?
C01T C015 C00X 109.4(6) . . ?
C00N C017 C00S 116.2(7) . . ?
C00N C017 C00W 124.0(7) . . ?
C00S C017 C00W 119.7(7) . . ?
C01G C018 C00Q 120.4(8) . . ?
C01G C018 H018 119.8 . . ?
C00Q C018 H018 119.8 . . ?
C01K C019 C012 117.0(7) . . ?
C01K C019 C00L 121.3(7) . . ?
C012 C019 C00L 121.7(7) . . ?
C015 C01A H01A 109.5 . . ?
C015 C01A H01B 109.5 . . ?
H01A C01A H01B 109.5 . . ?
C015 C01A H01C 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
O00A C01B N00C 124.1(8) . . ?
O00A C01B C01V 123.5(8) . . ?
N00C C01B C01V 112.4(7) . . ?
C01Y C01C C00U 119.1(8) . . ?
C01Y C01C H01D 120.4 . . ?
C00U C01C H01D 120.4 . . ?
C026 C01D N00C 126.1(9) . . ?
C026 C01D C01R 119.9(8) . . ?
N00C C01D C01R 114.1(8) . . ?
C00R C01E C010 116.0(7) . . ?
C00R C01E C01S 122.1(7) . . ?
C010 C01E C01S 121.9(7) . . ?
C01S C01F H01E 109.5 . . ?
C01S C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
C01S C01F H01G 109.5 . . ?
H01E C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
O006 C01G C018 115.9(8) . . ?
O006 C01G C01M 124.9(8) . . ?
C018 C01G C01M 119.2(8) . . ?
C00P C01H C024 118.3(8) . . ?
C00P C01H H01H 120.9 . . ?
C024 C01H H01H 120.9 . . ?
C012 C01I C00V 118.2(9) . . ?
C012 C01I H01I 120.9 . . ?
C00V C01I H01I 120.9 . . ?
C024 C01J C00U 119.6(8) . . ?
C024 C01J H01J 120.2 . . ?
C00U C01J H01J 120.2 . . ?
C029 C01K C019 122.3(8) . . ?
C029 C01K H01K 118.8 . . ?
C019 C01K H01K 118.8 . . ?
C014 C01L C022 112.5(7) . . ?
C014 C01L C02C 109.4(7) . . ?
C022 C01L C02C 107.3(7) . . ?
C014 C01L C01Q 111.7(7) . . ?
C022 C01L C01Q 107.1(7) . . ?
C02C C01L C01Q 108.7(7) . . ?
C01G C01M C00O 120.7(8) . . ?
C01G C01M H01M 119.6 . . ?
C00O C01M H01M 119.6 . . ?
C01S C01N H01L 109.5 . . ?
C01S C01N H01N 109.5 . . ?
H01L C01N H01N 109.5 . . ?
C01S C01N H01O 109.5 . . ?
H01L C01N H01O 109.5 . . ?
H01N C01N H01O 109.5 . . ?
O007 C01O C021 106.6(7) . . ?
O007 C01O C00T 106.7(7) . . ?
C021 C01O C00T 115.8(7) . . ?
O007 C01O H01P 109.2 . . ?
C021 C01O H01P 109.2 . . ?
C00T C01O H01P 109.2 . . ?
C02E N2 C01R 116.6(11) . . ?
C01L C01Q H01Q 109.5 . . ?
C01L C01Q H01R 109.5 . . ?
H01Q C01Q H01R 109.5 . . ?
C01L C01Q H01S 109.5 . . ?
H01Q C01Q H01S 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
N2 C01R C023 125.1(9) . . ?
N2 C01R C01D 116.2(8) . . ?
C023 C01R C01D 118.7(10) . . ?
C01F C01S C01E 111.7(7) . . ?
C01F C01S C01N 110.9(7) . . ?
C01E C01S C01N 110.8(7) . . ?
C01F C01S C02A 107.6(7) . . ?
C01E C01S C02A 109.9(7) . . ?
C01N C01S C02A 105.7(7) . . ?
C015 C01T H01T 109.5 . . ?
C015 C01T H01U 109.5 . . ?
H01T C01T H01U 109.5 . . ?
C015 C01T H01V 109.5 . . ?
H01T C01T H01V 109.5 . . ?
H01U C01T H01V 109.5 . . ?
O006 C01U H5A 109.5 . . ?
O006 C01U H3A 109.5 . . ?
H5A C01U H3A 109.5 . . ?
O006 C01U H4A 109.5 . . ?
H5A C01U H4A 109.5 . . ?
H3A C01U H4A 109.5 . . ?
C013 C01V C01B 110.1(7) . . ?
C013 C01V C00M 111.2(6) . . ?
C01B C01V C00M 111.4(6) . . ?
C013 C01V H14A 108.0 . . ?
C01B C01V H14A 108.0 . . ?
C00M C01V H14A 108.0 . . ?
C013 C01W H15A 109.5 . . ?
C013 C01W H16A 109.5 . . ?
H15A C01W H16A 109.5 . . ?
C013 C01W H9A 109.5 . . ?
H15A C01W H9A 109.5 . . ?
H16A C01W H9A 109.5 . . ?
C00W C01X H01$ 109.5 . . ?
C00W C01X H01: 109.5 . . ?
H01$ C01X H01: 109.5 . . ?
C00W C01X H01 109.5 . . ?
H01$ C01X H01 109.5 . . ?
H01: C01X H01 109.5 . . ?
C01C C01Y C01Z 118.1(8) . . ?
C01C C01Y H01Y 120.9 . . ?
C01Z C01Y H01Y 120.9 . . ?
N00E C01Z C01Y 125.9(8) . . ?
N00E C01Z H01Z 117.1 . . ?
C01Y C01Z H01Z 117.1 . . ?
C015 C020 H02A 109.5 . . ?
C015 C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C015 C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01O C021 H02D 109.5 . . ?
C01O C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C01O C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01L C022 H02G 109.5 . . ?
C01L C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C01L C022 H02I 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01R C023 C02D 116.4(11) . . ?
C01R C023 C025 120.6(9) . . ?
C02D C023 C025 122.9(10) . . ?
C01J C024 C01H 122.4(8) . . ?
C01J C024 H024 118.8 . . ?
C01H C024 H024 118.8 . . ?
C02B C025 C023 119.8(10) . . ?
C02B C025 H025 120.1 . . ?
C023 C025 H025 120.1 . . ?
C01D C026 C02B 119.3(10) . . ?
C01D C026 H026 120.4 . . ?
C02B C026 H026 120.4 . . ?
C00W C027 H10A 109.5 . . ?
C00W C027 H02K 109.5 . . ?
H10A C027 H02K 109.5 . . ?
C00W C027 H02L 109.5 . . ?
H10A C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
C00W C028 H02M 109.5 . . ?
C00W C028 H02N 109.5 . . ?
H02M C028 H02N 109.5 . . ?
C00W C028 H02O 109.5 . . ?
H02M C028 H02O 109.5 . . ?
H02N C028 H02O 109.5 . . ?
C00V C029 C01K 119.9(8) . . ?
C00V C029 H029 120.0 . . ?
C01K C029 H029 120.0 . . ?
C01S C02A H02P 109.5 . . ?
C01S C02A H02Q 109.5 . . ?
H02P C02A H02Q 109.5 . . ?
C01S C02A H02R 109.5 . . ?
H02P C02A H02R 109.5 . . ?
H02Q C02A H02R 109.5 . . ?
C025 C02B C026 121.7(11) . . ?
C025 C02B H02S 119.2 . . ?
C026 C02B H02S 119.2 . . ?
C01L C02C H02T 109.5 . . ?
C01L C02C H02U 109.5 . . ?
H02T C02C H02U 109.5 . . ?
C01L C02C H02V 109.5 . . ?
H02T C02C H02V 109.5 . . ?
H02U C02C H02V 109.5 . . ?
C02G C02D C023 118.4(11) . . ?
C02G C02D H02W 120.8 . . ?
C023 C02D H02W 120.8 . . ?
N2 C02E C02G 124.2(15) . . ?
N2 C02E H02$ 117.9 . . ?
C02G C02E H02$ 117.9 . . ?
O1 C2 H13A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
H13A C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H13A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02D C02G C02E 119.0(12) . . ?
C02D C02G H17A 120.5 . . ?
C02E C02G H17A 120.5 . . ?
S002 C02H H12A 109.5 . . ?
S002 C02H H1A 109.5 . . ?
H12A C02H H1A 109.5 . . ?
S002 C02H H11A 109.5 . . ?
H12A C02H H11A 109.5 . . ?
H1A C02H H11A 109.5 . . ?
S001 C02I H7A 109.5 . . ?
S001 C02I H8A 109.5 . . ?
H7A C02I H8A 109.5 . . ?
S001 C02I H02 109.5 . . ?
H7A C02I H02 109.5 . . ?
H8A C02I H02 109.5 . . ?

_refine_diff_density_max         1.033
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.061

_shelxl_version_number           2014/6

