# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_cu_xzp_r714_0m
_database_code_depnum_ccdc_archive 'CCDC 1474259'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Lactamycin
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H15 N O4), H2 O'
_chemical_formula_sum            'C40 H32 N2 O9'
_chemical_formula_weight         684.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5611(2)
_cell_length_b                   11.5649(3)
_cell_length_c                   17.2271(5)
_cell_angle_alpha                94.1390(10)
_cell_angle_beta                 95.1400(10)
_cell_angle_gamma                109.6890(10)
_cell_volume                     1589.89(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      69.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24293
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         66.99
_reflns_number_total             5373
_reflns_number_gt                5060
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          Twin

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0523P)²+0.6307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5373
_refine_ls_number_parameters     472
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 0.04637(12) 0.17226(9) 0.40689(6) 0.0254(2) Uani 1 1 d D . .
H1SA H -0.0550(12) 0.1496(15) 0.3907(10) 0.038 Uiso 1 1 d D . .
H1SB H 0.074(2) 0.2460(9) 0.4260(10) 0.038 Uiso 1 1 d D . .
O12 O 1.34291(12) 0.67322(9) 0.53708(6) 0.0277(2) Uani 1 1 d . . .
O1 O 0.99851(11) 0.54275(8) 0.23838(5) 0.0243(2) Uani 1 1 d . . .
O11 O 1.12562(11) 0.42553(8) 0.46426(5) 0.0231(2) Uani 1 1 d . . .
O7 O 0.63772(12) 0.56564(9) 0.41800(5) 0.0268(2) Uani 1 1 d . . .
H7 H 0.7197 0.5531 0.4416 0.040 Uiso 1 1 calc R . .
O22 O 0.72776(12) -0.03496(9) 0.36412(6) 0.0279(2) Uani 1 1 d . . .
O25 O 0.44673(12) 0.06905(9) 0.07920(5) 0.0256(2) Uani 1 1 d . . .
O33 O 0.76598(11) 0.20766(8) 0.31158(6) 0.0244(2) Uani 1 1 d . . .
O35 O 0.21525(12) 0.11601(9) 0.29546(5) 0.0255(2) Uani 1 1 d . . .
H35 H 0.1532 0.1368 0.3244 0.038 Uiso 1 1 calc R . .
N10 N 0.96601(14) 0.45357(10) 0.35838(6) 0.0215(2) Uani 1 1 d . . .
H10 H 0.9091 0.3748 0.3443 0.026 Uiso 1 1 calc R . .
N2 N 0.57041(13) 0.17901(10) 0.20459(7) 0.0221(2) Uani 1 1 d . . .
H2A H 0.6045 0.2555 0.1926 0.027 Uiso 1 1 calc R . .
C17 C 1.49563(18) 0.75307(14) 0.58085(8) 0.0296(3) Uani 1 1 d . . .
H17A H 1.5848 0.7717 0.5468 0.044 Uiso 1 1 calc R . .
H17B H 1.5253 0.7123 0.6249 0.044 Uiso 1 1 calc R . .
H17C H 1.4816 0.8300 0.6009 0.044 Uiso 1 1 calc R . .
C12 C 1.27071(16) 0.71752(12) 0.47886(8) 0.0224(3) Uani 1 1 d . . .
C11A C 1.14748(16) 0.63014(12) 0.42563(8) 0.0206(3) Uani 1 1 d . . .
C15A C 1.06187(16) 0.66581(12) 0.36502(8) 0.0213(3) Uani 1 1 d . . .
C9 C 0.94078(16) 0.55051(12) 0.31645(8) 0.0214(3) Uani 1 1 d . . .
C1 C 0.86064(17) 0.50200(12) 0.18271(8) 0.0227(3) Uani 1 1 d . . .
C2 C 0.85262(18) 0.46906(12) 0.10448(8) 0.0259(3) Uani 1 1 d . . .
H2 H 0.9503 0.4724 0.0811 0.031 Uiso 1 1 calc R . .
C3 C 0.69257(19) 0.42930(13) 0.05877(8) 0.0273(3) Uani 1 1 d . . .
C16 C 0.6833(2) 0.38993(16) -0.02738(9) 0.0372(4) Uani 1 1 d . . .
H16A H 0.5667 0.3620 -0.0513 0.056 Uiso 1 1 calc R . .
H16B H 0.7273 0.3222 -0.0339 0.056 Uiso 1 1 calc R . .
H16C H 0.7500 0.4600 -0.0529 0.056 Uiso 1 1 calc R . .
C13 C 1.30439(17) 0.84171(12) 0.46832(8) 0.0258(3) Uani 1 1 d . . .
H13 H 1.3868 0.9038 0.5037 0.031 Uiso 1 1 calc R . .
C14 C 1.21897(17) 0.87552(12) 0.40684(8) 0.0264(3) Uani 1 1 d . . .
H14 H 1.2449 0.9607 0.4008 0.032 Uiso 1 1 calc R . .
C15 C 1.09634(17) 0.78830(12) 0.35368(8) 0.0243(3) Uani 1 1 d . . .
H15 H 1.0390 0.8122 0.3115 0.029 Uiso 1 1 calc R . .
C11 C 1.08378(16) 0.49353(12) 0.42089(8) 0.0202(3) Uani 1 1 d . . .
C8 C 0.75615(16) 0.53265(11) 0.29758(8) 0.0218(3) Uani 1 1 d . . .
C8A C 0.71657(17) 0.49765(11) 0.21658(8) 0.0216(3) Uani 1 1 d . . .
C4 C 0.55024(18) 0.42480(12) 0.09187(8) 0.0260(3) Uani 1 1 d . . .
H4 H 0.4455 0.3979 0.0599 0.031 Uiso 1 1 calc R . .
C4A C 0.55843(17) 0.46013(11) 0.17362(8) 0.0231(3) Uani 1 1 d . . .
C5 C 0.42759(17) 0.45910(12) 0.21909(8) 0.0245(3) Uani 1 1 d . . .
H5 H 0.3157 0.4344 0.1946 0.029 Uiso 1 1 calc R . .
C6 C 0.46300(17) 0.49395(12) 0.29850(8) 0.0244(3) Uani 1 1 d . . .
H6 H 0.3730 0.4929 0.3273 0.029 Uiso 1 1 calc R . .
C7 C 0.62692(17) 0.53168(11) 0.34031(8) 0.0224(3) Uani 1 1 d . . .
C21 C 0.7627(2) -0.12211(15) 0.41131(10) 0.0359(4) Uani 1 1 d . . .
H21A H 0.6637 -0.1650 0.4362 0.054 Uiso 1 1 calc R . .
H21B H 0.8564 -0.0787 0.4518 0.054 Uiso 1 1 calc R . .
H21C H 0.7920 -0.1824 0.3782 0.054 Uiso 1 1 calc R . .
C22 C 0.59814(16) -0.07890(12) 0.30598(8) 0.0217(3) Uani 1 1 d . . .
C23 C 0.56373(16) 0.00639(12) 0.26037(8) 0.0198(3) Uani 1 1 d . . .
C24 C 0.43254(16) -0.02975(12) 0.20053(8) 0.0205(3) Uani 1 1 d . . .
C25 C 0.42519(16) 0.08246(12) 0.16226(8) 0.0217(3) Uani 1 1 d . . .
C26 C 0.33031(16) 0.10649(12) 0.03664(8) 0.0225(3) Uani 1 1 d . . .
C27 C 0.31220(17) 0.11920(12) -0.04105(8) 0.0248(3) Uani 1 1 d . . .
H27 H 0.3828 0.0998 -0.0754 0.030 Uiso 1 1 calc R . .
C28 C 0.18221(17) 0.16314(12) -0.06907(8) 0.0253(3) Uani 1 1 d . . .
C29 C 0.16412(19) 0.18131(14) -0.15501(8) 0.0307(3) Uani 1 1 d . . .
H29A H 0.0742 0.2146 -0.1660 0.046 Uiso 1 1 calc R . .
H29B H 0.1372 0.1018 -0.1868 0.046 Uiso 1 1 calc R . .
H29C H 0.2693 0.2393 -0.1679 0.046 Uiso 1 1 calc R . .
C30 C 0.33114(17) -0.15159(12) 0.18264(8) 0.0241(3) Uani 1 1 d . . .
H30 H 0.2410 -0.1762 0.1415 0.029 Uiso 1 1 calc R . .
C31 C 0.36676(17) -0.23698(12) 0.22754(9) 0.0268(3) Uani 1 1 d . . .
H31 H 0.2998 -0.3218 0.2162 0.032 Uiso 1 1 calc R . .
C32 C 0.49671(17) -0.20238(12) 0.28820(8) 0.0251(3) Uani 1 1 d . . .
H32 H 0.5167 -0.2632 0.3178 0.030 Uiso 1 1 calc R . .
C33 C 0.64880(15) 0.14119(12) 0.26402(8) 0.0202(3) Uani 1 1 d . . .
C34 C 0.26752(16) 0.11418(12) 0.16281(8) 0.0213(3) Uani 1 1 d . . .
C35 C 0.17584(16) 0.13470(12) 0.22037(8) 0.0216(3) Uani 1 1 d . . .
C36 C 0.04123(17) 0.17520(12) 0.19748(8) 0.0244(3) Uani 1 1 d . . .
H36 H -0.0238 0.1900 0.2364 0.029 Uiso 1 1 calc R . .
C37 C 0.00032(17) 0.19416(13) 0.12113(8) 0.0253(3) Uani 1 1 d . . .
H37 H -0.0913 0.2212 0.1089 0.030 Uiso 1 1 calc R . .
C38 C 0.09354(17) 0.17364(12) 0.06098(8) 0.0235(3) Uani 1 1 d . . .
C39 C 0.22317(16) 0.13261(12) 0.08630(8) 0.0217(3) Uani 1 1 d . . .
C40 C 0.07727(17) 0.18957(13) -0.02023(8) 0.0258(3) Uani 1 1 d . . .
H40 H -0.0073 0.2189 -0.0409 0.031 Uiso 1 1 calc R . .


_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
O1S H1SA 0.832(9) . ?
O1S H1SB 0.837(9) . ?
O12 C12 1.3516(17) . ?
O12 C17 1.4283(16) . ?
O1 C1 1.3756(16) . ?
O1 C9 1.4808(16) . ?
O11 C11 1.2375(16) . ?
O7 C7 1.3533(16) . ?
O7 H7 0.8400 . ?
O22 C22 1.3565(16) . ?
O22 C21 1.4298(17) . ?
O25 C26 1.3871(16) . ?
O25 C25 1.4627(16) . ?
O33 C33 1.2292(16) . ?
O35 C35 1.3583(16) . ?
O35 H35 0.8400 . ?
N10 C11 1.3452(17) . ?
N10 C9 1.4413(17) . ?
N10 H10 0.8800 . ?
N2 C33 1.3526(17) . ?
N2 C25 1.4521(17) . ?
N2 H2A 0.8800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 C13 1.395(2) . ?
C12 C11A 1.3964(18) . ?
C11A C15A 1.3879(19) . ?
C11A C11 1.4808(18) . ?
C15A C15 1.3787(19) . ?
C15A C9 1.5181(18) . ?
C9 C8 1.5248(18) . ?
C1 C2 1.3630(19) . ?
C1 C8A 1.3985(19) . ?
C2 C3 1.428(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(2) . ?
C3 C16 1.508(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C8 C7 1.3801(19) . ?
C8 C8A 1.4025(19) . ?
C8A C4A 1.3954(19) . ?
C4 C4A 1.4265(19) . ?
C4 H4 0.9500 . ?
C4A C5 1.421(2) . ?
C5 C6 1.375(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.4282(19) . ?
C6 H6 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C32 1.3931(19) . ?
C22 C23 1.3939(19) . ?
C23 C24 1.3831(18) . ?
C23 C33 1.4755(18) . ?
C24 C30 1.3781(19) . ?
C24 C25 1.5145(18) . ?
C25 C34 1.5139(18) . ?
C26 C27 1.358(2) . ?
C26 C39 1.3980(18) . ?
C27 C28 1.4318(19) . ?
C27 H27 0.9500 . ?
C28 C40 1.375(2) . ?
C28 C29 1.5120(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.392(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.3735(19) . ?
C34 C39 1.3901(19) . ?
C35 C36 1.4185(19) . ?
C36 C37 1.383(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.4168(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.3946(19) . ?
C38 C40 1.425(2) . ?
C40 H40 0.9500 . ?

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
H1SA O1S H1SB 106.3(15) . . ?
C12 O12 C17 118.68(11) . . ?
C1 O1 C9 108.31(9) . . ?
C7 O7 H7 109.5 . . ?
C22 O22 C21 117.49(11) . . ?
C26 O25 C25 108.39(9) . . ?
C35 O35 H35 109.5 . . ?
C11 N10 C9 114.42(11) . . ?
C11 N10 H10 122.8 . . ?
C9 N10 H10 122.8 . . ?
C33 N2 C25 114.22(11) . . ?
C33 N2 H2A 122.9 . . ?
C25 N2 H2A 122.9 . . ?
O12 C17 H17A 109.5 . . ?
O12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C12 C13 126.26(12) . . ?
O12 C12 C11A 116.46(12) . . ?
C13 C12 C11A 117.25(13) . . ?
C15A C11A C12 121.18(12) . . ?
C15A C11A C11 108.56(11) . . ?
C12 C11A C11 130.26(12) . . ?
C15 C15A C11A 121.79(12) . . ?
C15 C15A C9 129.58(13) . . ?
C11A C15A C9 108.56(11) . . ?
N10 C9 O1 108.61(10) . . ?
N10 C9 C15A 102.06(10) . . ?
O1 C9 C15A 108.16(10) . . ?
N10 C9 C8 112.29(11) . . ?
O1 C9 C8 103.76(10) . . ?
C15A C9 C8 121.56(11) . . ?
C2 C1 O1 128.61(12) . . ?
C2 C1 C8A 120.80(13) . . ?
O1 C1 C8A 110.58(11) . . ?
C1 C2 C3 117.79(13) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 121.62(13) . . ?
C4 C3 C16 120.65(13) . . ?
C2 C3 C16 117.71(13) . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C13 C12 120.75(13) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.96(13) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C15A C15 C14 117.06(13) . . ?
C15A C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
O11 C11 N10 124.70(12) . . ?
O11 C11 C11A 128.95(12) . . ?
N10 C11 C11A 106.35(11) . . ?
C7 C8 C8A 117.56(12) . . ?
C7 C8 C9 135.91(12) . . ?
C8A C8 C9 106.18(11) . . ?
C4A C8A C1 122.94(12) . . ?
C4A C8A C8 126.93(13) . . ?
C1 C8A C8 110.11(12) . . ?
C3 C4 C4A 120.72(13) . . ?
C3 C4 H4 119.6 . . ?
C4A C4 H4 119.6 . . ?
C8A C4A C5 114.35(12) . . ?
C8A C4A C4 116.12(12) . . ?
C5 C4A C4 129.49(13) . . ?
C6 C5 C4A 119.95(13) . . ?
C6 C5 H5 120.0 . . ?
C4A C5 H5 120.0 . . ?
C5 C6 C7 123.93(13) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
O7 C7 C8 127.31(12) . . ?
O7 C7 C6 115.40(12) . . ?
C8 C7 C6 117.27(12) . . ?
O22 C21 H21A 109.5 . . ?
O22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O22 C22 C32 125.25(12) . . ?
O22 C22 C23 117.36(12) . . ?
C32 C22 C23 117.40(12) . . ?
C24 C23 C22 121.38(12) . . ?
C24 C23 C33 108.58(11) . . ?
C22 C23 C33 130.04(12) . . ?
C30 C24 C23 121.67(13) . . ?
C30 C24 C25 128.96(12) . . ?
C23 C24 C25 109.37(11) . . ?
N2 C25 O25 109.84(10) . . ?
N2 C25 C34 112.48(10) . . ?
O25 C25 C34 104.32(10) . . ?
N2 C25 C24 101.34(10) . . ?
O25 C25 C24 110.50(10) . . ?
C34 C25 C24 118.37(11) . . ?
C27 C26 O25 129.24(12) . . ?
C27 C26 C39 120.91(12) . . ?
O25 C26 C39 109.85(11) . . ?
C26 C27 C28 117.21(12) . . ?
C26 C27 H27 121.4 . . ?
C28 C27 H27 121.4 . . ?
C40 C28 C27 121.96(13) . . ?
C40 C28 C29 120.34(13) . . ?
C27 C28 C29 117.70(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 C31 116.96(13) . . ?
C24 C30 H30 121.5 . . ?
C31 C30 H30 121.5 . . ?
C32 C31 C30 122.19(12) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C22 120.39(13) . . ?
C31 C32 H32 119.8 . . ?
C22 C32 H32 119.8 . . ?
O33 C33 N2 126.02(12) . . ?
O33 C33 C23 127.75(12) . . ?
N2 C33 C23 106.23(11) . . ?
C35 C34 C39 118.92(12) . . ?
C35 C34 C25 134.40(12) . . ?
C39 C34 C25 106.50(11) . . ?
O35 C35 C34 120.14(12) . . ?
O35 C35 C36 122.73(12) . . ?
C34 C35 C36 117.13(12) . . ?
C37 C36 C35 122.99(12) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 120.69(12) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 114.09(12) . . ?
C39 C38 C40 115.40(12) . . ?
C37 C38 C40 130.50(13) . . ?
C34 C39 C38 126.16(12) . . ?
C34 C39 C26 110.29(12) . . ?
C38 C39 C26 123.54(12) . . ?
C28 C40 C38 120.95(13) . . ?
C28 C40 H40 119.5 . . ?
C38 C40 H40 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 O12 C12 C13 -17.4(2) . . . . ?
C17 O12 C12 C11A 164.49(12) . . . . ?
O12 C12 C11A C15A 178.05(12) . . . . ?
C13 C12 C11A C15A -0.26(19) . . . . ?
O12 C12 C11A C11 -1.7(2) . . . . ?
C13 C12 C11A C11 179.95(13) . . . . ?
C12 C11A C15A C15 1.2(2) . . . . ?
C11 C11A C15A C15 -178.95(12) . . . . ?
C12 C11A C15A C9 178.42(11) . . . . ?
C11 C11A C15A C9 -1.75(14) . . . . ?
C11 N10 C9 O1 112.20(12) . . . . ?
C11 N10 C9 C15A -1.89(14) . . . . ?
C11 N10 C9 C8 -133.64(12) . . . . ?
C1 O1 C9 N10 109.33(11) . . . . ?
C1 O1 C9 C15A -140.65(11) . . . . ?
C1 O1 C9 C8 -10.31(12) . . . . ?
C15 C15A C9 N10 179.07(13) . . . . ?
C11A C15A C9 N10 2.16(13) . . . . ?
C15 C15A C9 O1 64.66(17) . . . . ?
C11A C15A C9 O1 -112.26(12) . . . . ?
C15 C15A C9 C8 -55.0(2) . . . . ?
C11A C15A C9 C8 128.05(13) . . . . ?
C9 O1 C1 C2 -172.44(13) . . . . ?
C9 O1 C1 C8A 7.92(14) . . . . ?
O1 C1 C2 C3 179.92(12) . . . . ?
C8A C1 C2 C3 -0.5(2) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C16 -178.53(13) . . . . ?
O12 C12 C13 C14 -178.65(13) . . . . ?
C11A C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C11A C15A C15 C14 -1.3(2) . . . . ?
C9 C15A C15 C14 -177.87(12) . . . . ?
C13 C14 C15 C15A 0.5(2) . . . . ?
C9 N10 C11 O11 -179.32(12) . . . . ?
C9 N10 C11 C11A 0.92(15) . . . . ?
C15A C11A C11 O11 -179.17(13) . . . . ?
C12 C11A C11 O11 0.6(2) . . . . ?
C15A C11A C11 N10 0.59(14) . . . . ?
C12 C11A C11 N10 -179.60(13) . . . . ?
N10 C9 C8 C7 64.68(19) . . . . ?
O1 C9 C8 C7 -178.23(14) . . . . ?
C15A C9 C8 C7 -56.4(2) . . . . ?
N10 C9 C8 C8A -108.00(12) . . . . ?
O1 C9 C8 C8A 9.09(13) . . . . ?
C15A C9 C8 C8A 130.89(12) . . . . ?
C2 C1 C8A C4A 0.0(2) . . . . ?
O1 C1 C8A C4A 179.71(11) . . . . ?
C2 C1 C8A C8 178.51(12) . . . . ?
O1 C1 C8A C8 -1.81(15) . . . . ?
C7 C8 C8A C4A -0.7(2) . . . . ?
C9 C8 C8A C4A 173.56(12) . . . . ?
C7 C8 C8A C1 -179.11(11) . . . . ?
C9 C8 C8A C1 -4.85(14) . . . . ?
C2 C3 C4 C4A 0.0(2) . . . . ?
C16 C3 C4 C4A 178.98(13) . . . . ?
C1 C8A C4A C5 178.47(12) . . . . ?
C8 C8A C4A C5 0.25(19) . . . . ?
C1 C8A C4A C4 0.45(19) . . . . ?
C8 C8A C4A C4 -177.78(12) . . . . ?
C3 C4 C4A C8A -0.47(19) . . . . ?
C3 C4 C4A C5 -178.14(13) . . . . ?
C8A C4A C5 C6 0.32(18) . . . . ?
C4 C4A C5 C6 178.01(13) . . . . ?
C4A C5 C6 C7 -0.4(2) . . . . ?
C8A C8 C7 O7 -177.65(12) . . . . ?
C9 C8 C7 O7 10.3(2) . . . . ?
C8A C8 C7 C6 0.55(18) . . . . ?
C9 C8 C7 C6 -171.52(13) . . . . ?
C5 C6 C7 O7 178.39(12) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C21 O22 C22 C32 -0.39(19) . . . . ?
C21 O22 C22 C23 179.62(12) . . . . ?
O22 C22 C23 C24 -179.08(11) . . . . ?
C32 C22 C23 C24 0.93(19) . . . . ?
O22 C22 C23 C33 0.9(2) . . . . ?
C32 C22 C23 C33 -179.07(12) . . . . ?
C22 C23 C24 C30 -0.7(2) . . . . ?
C33 C23 C24 C30 179.25(12) . . . . ?
C22 C23 C24 C25 179.45(11) . . . . ?
C33 C23 C24 C25 -0.55(14) . . . . ?
C33 N2 C25 O25 -122.04(11) . . . . ?
C33 N2 C25 C34 122.25(12) . . . . ?
C33 N2 C25 C24 -5.16(13) . . . . ?
C26 O25 C25 N2 -112.84(11) . . . . ?
C26 O25 C25 C34 7.93(13) . . . . ?
C26 O25 C25 C24 136.17(11) . . . . ?
C30 C24 C25 N2 -176.56(13) . . . . ?
C23 C24 C25 N2 3.22(13) . . . . ?
C30 C24 C25 O25 -60.17(17) . . . . ?
C23 C24 C25 O25 119.61(11) . . . . ?
C30 C24 C25 C34 59.97(18) . . . . ?
C23 C24 C25 C34 -120.25(12) . . . . ?
C25 O25 C26 C27 174.29(13) . . . . ?
C25 O25 C26 C39 -5.59(14) . . . . ?
O25 C26 C27 C28 -178.36(12) . . . . ?
C39 C26 C27 C28 1.5(2) . . . . ?
C26 C27 C28 C40 -1.1(2) . . . . ?
C26 C27 C28 C29 178.22(12) . . . . ?
C23 C24 C30 C31 -0.06(19) . . . . ?
C25 C24 C30 C31 179.70(12) . . . . ?
C24 C30 C31 C32 0.7(2) . . . . ?
C30 C31 C32 C22 -0.5(2) . . . . ?
O22 C22 C32 C31 179.68(12) . . . . ?
C23 C22 C32 C31 -0.33(19) . . . . ?
C25 N2 C33 O33 -174.15(12) . . . . ?
C25 N2 C33 C23 5.02(14) . . . . ?
C24 C23 C33 O33 176.53(12) . . . . ?
C22 C23 C33 O33 -3.5(2) . . . . ?
C24 C23 C33 N2 -2.61(14) . . . . ?
C22 C23 C33 N2 177.39(13) . . . . ?
N2 C25 C34 C35 -63.4(2) . . . . ?
O25 C25 C34 C35 177.63(14) . . . . ?
C24 C25 C34 C35 54.4(2) . . . . ?
N2 C25 C34 C39 111.51(12) . . . . ?
O25 C25 C34 C39 -7.48(13) . . . . ?
C24 C25 C34 C39 -130.76(12) . . . . ?
C39 C34 C35 O35 179.23(11) . . . . ?
C25 C34 C35 O35 -6.4(2) . . . . ?
C39 C34 C35 C36 -0.67(18) . . . . ?
C25 C34 C35 C36 173.73(14) . . . . ?
O35 C35 C36 C37 -179.87(12) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C35 C36 C37 C38 -0.1(2) . . . . ?
C36 C37 C38 C39 0.79(19) . . . . ?
C36 C37 C38 C40 -178.34(14) . . . . ?
C35 C34 C39 C38 1.5(2) . . . . ?
C25 C34 C39 C38 -174.29(12) . . . . ?
C35 C34 C39 C26 -179.72(12) . . . . ?
C25 C34 C39 C26 4.45(15) . . . . ?
C37 C38 C39 C34 -1.5(2) . . . . ?
C40 C38 C39 C34 177.72(12) . . . . ?
C37 C38 C39 C26 179.86(12) . . . . ?
C40 C38 C39 C26 -0.9(2) . . . . ?
C27 C26 C39 C34 -179.31(12) . . . . ?
O25 C26 C39 C34 0.59(15) . . . . ?
C27 C26 C39 C38 -0.5(2) . . . . ?
O25 C26 C39 C38 179.37(12) . . . . ?
C27 C28 C40 C38 -0.3(2) . . . . ?
C29 C28 C40 C38 -179.60(12) . . . . ?
C39 C38 C40 C28 1.2(2) . . . . ?
C37 C38 C40 C28 -179.66(14) . . . . ?

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
N10 H10 O33 0.88 1.92 2.7947(14) 174.4 .
O35 H35 O1S 0.84 1.85 2.6739(13) 166.3 .
O7 H7 O12 0.84 2.55 2.9752(14) 112.6 2_766
O7 H7 O11 0.84 1.94 2.7063(13) 150.3 2_766
O1S H1SB O11 0.837(9) 2.018(10) 2.8530(13) 174.7(17) 1_455
O1S H1SA O22 0.832(9) 2.293(13) 2.9507(14) 136.3(15) 1_455
O1S H1SA O33 0.832(9) 2.260(14) 2.9460(13) 139.9(16) 1_455

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        66.99
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.049
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'MeOH and CH2Cl2'
_chemical_properties_physical    'protic solvent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_xzp_r8629_0m
_database_code_depnum_ccdc_archive 'CCDC 1557874'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         4(C22
_chemical_formula_sum            'C89 H80 N4 O21'
_chemical_formula_weight         1541.57

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3247(13)
_cell_length_b                   12.4856(12)
_cell_length_c                   13.5866(14)
_cell_angle_alpha                82.066(2)
_cell_angle_beta                 75.198(3)
_cell_angle_gamma                70.107(3)
_cell_volume                     1897.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9551
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      70.27

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             810
_exptl_transmission_factor_min   0.5357
_exptl_transmission_factor_max   0.7534
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23992
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.370
_diffrn_reflns_theta_max         70.493
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             6743
_reflns_number_gt                6457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1048P)²+1.3710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6743
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
O1 O 0.95454(11) -0.00227(11) 0.35578(9) 0.0201(3) Uani 1 1 d . . . A 4
O15 O 0.89623(13) 0.25690(12) 0.28047(10) 0.0252(3) Uani 1 1 d . . . A 4
O19 O 0.66401(13) -0.21567(12) 0.54672(10) 0.0243(3) Uani 1 1 d . . . A 4
H19 H 0.6870 -0.2501 0.5990 0.036 Uiso 1 1 calc R U . A 4
O11 O 0.76893(13) 0.03492(13) 0.68160(10) 0.0272(3) Uani 1 1 d . . . A 4
O7 O 0.56724(12) 0.18679(13) 0.43692(10) 0.0250(3) Uani 1 1 d . . . A 4
H7 H 0.4955 0.1998 0.4380 0.037 Uiso 1 1 calc R U . A 4
O6 O 0.68825(13) 0.45102(12) 0.10700(10) 0.0247(3) Uani 1 1 d . . . B 4
O2 O 0.86052(11) 0.60083(11) 0.00206(9) 0.0175(3) Uani 1 1 d . . . B 4
O8 O 0.47553(12) 0.79995(11) 0.04418(10) 0.0198(3) Uani 1 1 d . . . B 4
H8 H 0.4106 0.8470 0.0705 0.030 Uiso 1 1 calc R U . B 4
O9 O 0.72962(14) 0.72996(13) -0.27535(10) 0.0281(3) Uani 1 1 d . . . B 4
O10 O 0.71936(12) 1.02823(11) -0.11316(10) 0.0197(3) Uani 1 1 d . . . B 4
H10 H 0.7541 1.0357 -0.1743 0.030 Uiso 1 1 calc R U . B 4
N10 N 0.81271(15) 0.00485(14) 0.51139(11) 0.0204(4) Uani 1 1 d . . . A 4
N2 N 0.74916(14) 0.72244(13) -0.11159(11) 0.0173(3) Uani 1 1 d . . . B 4
C16 C 1.0729(2) -0.17964(19) 0.02065(17) 0.0320(5) Uani 1 1 d . . . A 4
H16A H 1.0865 -0.2609 0.0403 0.048 Uiso 1 1 calc R U . A 4
H16B H 1.1473 -0.1627 0.0098 0.048 Uiso 1 1 calc R U . A 4
H16C H 1.0441 -0.1611 -0.0425 0.048 Uiso 1 1 calc R U . A 4
C3 C 0.98225(19) -0.10952(17) 0.10408(14) 0.0240(4) Uani 1 1 d . . . A 4
C2 C 1.02209(18) -0.09493(16) 0.19080(14) 0.0222(4) Uani 1 1 d . . . A 4
H2 H 1.1024 -0.1289 0.1955 0.027 Uiso 1 1 calc R U . A 4
C1 C 0.94004(17) -0.03070(16) 0.26544(14) 0.0191(4) Uani 1 1 d . . . A 4
C9 C 0.83958(16) 0.06500(16) 0.41280(13) 0.0181(4) Uani 1 1 d . . . A 4
C15A C 0.84255(16) 0.17548(17) 0.44410(14) 0.0198(4) Uani 1 1 d . . . A 4
C15 C 0.86501(17) 0.26727(17) 0.38306(14) 0.0222(4) Uani 1 1 d . . . A 4
C17 C 0.9192(2) 0.35252(18) 0.21882(16) 0.0286(5) Uani 1 1 d . . . A 4
H17A H 0.8489 0.4201 0.2328 0.043 Uiso 1 1 calc R U . A 4
H17B H 0.9380 0.3367 0.1467 0.043 Uiso 1 1 calc R U . A 4
H17C H 0.9863 0.3664 0.2347 0.043 Uiso 1 1 calc R U . A 4
C19 C 0.67432(19) -0.10442(18) 0.53539(16) 0.0273(5) Uani 1 1 d . . . A 4
H19A H 0.6254 -0.0622 0.5965 0.033 Uiso 1 1 calc R U . A 4
H19B H 0.6435 -0.0628 0.4756 0.033 Uiso 1 1 calc R U . A 4
C18 C 0.80169(18) -0.10793(17) 0.52128(14) 0.0236(4) Uani 1 1 d . . . A 4
H18A H 0.8328 -0.1508 0.5805 0.028 Uiso 1 1 calc R U . A 4
H18B H 0.8503 -0.1491 0.4595 0.028 Uiso 1 1 calc R U . A 4
C11 C 0.79546(16) 0.06747(18) 0.59194(14) 0.0210(4) Uani 1 1 d . . . A 4
C11A C 0.81272(17) 0.17741(18) 0.54926(14) 0.0220(4) Uani 1 1 d . . . A 4
C4 C 0.86588(19) -0.06198(17) 0.09769(14) 0.0245(4) Uani 1 1 d . . . A 4
H4 H 0.8426 -0.0732 0.0394 0.029 Uiso 1 1 calc R U . A 4
C4A C 0.77971(18) 0.00367(16) 0.17671(14) 0.0207(4) Uani 1 1 d . . . A 4
C8A C 0.82153(17) 0.01699(16) 0.25908(13) 0.0188(4) Uani 1 1 d . . . A 4
C8 C 0.75441(17) 0.07717(16) 0.34510(13) 0.0182(4) Uani 1 1 d . . . A 4
C7 C 0.63566(17) 0.12873(16) 0.35293(13) 0.0187(4) Uani 1 1 d . . . A 4
C6 C 0.58830(17) 0.11893(16) 0.27020(14) 0.0208(4) Uani 1 1 d . . . A 4
H6 H 0.5062 0.1552 0.2734 0.025 Uiso 1 1 calc R U . A 4
C5 C 0.65692(18) 0.05898(17) 0.18590(14) 0.0224(4) Uani 1 1 d . . . A 4
H5 H 0.6211 0.0547 0.1330 0.027 Uiso 1 1 calc R U . A 4
C14 C 0.85300(19) 0.36396(18) 0.43140(16) 0.0274(4) Uani 1 1 d . . . A 4
H14 H 0.8675 0.4286 0.3918 0.033 Uiso 1 1 calc R U . A 4
C13 C 0.8198(2) 0.36577(19) 0.53770(17) 0.0299(5) Uani 1 1 d . . . A 4
H13 H 0.8104 0.4328 0.5690 0.036 Uiso 1 1 calc R U . A 4
C12 C 0.80014(19) 0.27256(19) 0.59876(16) 0.0280(5) Uani 1 1 d . . . A 4
H12 H 0.7791 0.2737 0.6710 0.034 Uiso 1 1 calc R U . A 4
C23 C 0.66191(19) 0.35541(17) 0.16690(16) 0.0271(4) Uani 1 1 d . . . B 4
H23A H 0.5815 0.3586 0.1665 0.041 Uiso 1 1 calc R U . B 4
H23B H 0.6677 0.3578 0.2371 0.041 Uiso 1 1 calc R U . B 4
H23C H 0.7186 0.2845 0.1380 0.041 Uiso 1 1 calc R U . B 4
C24 C 0.67617(17) 0.46620(16) 0.00894(14) 0.0197(4) Uani 1 1 d . . . B 4
C25 C 0.70237(16) 0.55869(15) -0.04845(14) 0.0172(4) Uani 1 1 d . . . B 4
C26 C 0.74097(16) 0.64983(15) -0.01796(13) 0.0165(4) Uani 1 1 d . . . B 4
C27 C 0.85571(17) 0.62729(15) 0.09928(13) 0.0165(4) Uani 1 1 d . . . B 4
C28 C 0.94586(17) 0.60051(15) 0.14845(14) 0.0188(4) Uani 1 1 d . . . B 4
H28 H 1.0250 0.5600 0.1167 0.023 Uiso 1 1 calc R U . B 4
C29 C 0.91510(18) 0.63665(16) 0.25065(15) 0.0220(4) Uani 1 1 d . . . B 4
C30 C 1.0133(2) 0.6064(2) 0.30651(17) 0.0310(5) Uani 1 1 d . . . B 4
H30A H 0.9812 0.6354 0.3750 0.047 Uiso 1 1 calc R U . B 4
H30B H 1.0736 0.6409 0.2691 0.047 Uiso 1 1 calc R U . B 4
H30C H 1.0490 0.5233 0.3119 0.047 Uiso 1 1 calc R U . B 4
C31 C 0.80153(18) 0.69572(17) 0.29715(14) 0.0234(4) Uani 1 1 d . . . B 4
H31 H 0.7846 0.7165 0.3654 0.028 Uiso 1 1 calc R U . B 4
C32 C 0.70848(17) 0.72626(16) 0.24391(13) 0.0193(4) Uani 1 1 d . . . B 4
C33 C 0.58734(18) 0.78857(17) 0.27563(14) 0.0229(4) Uani 1 1 d . . . B 4
H33 H 0.5575 0.8149 0.3427 0.027 Uiso 1 1 calc R U . B 4
C34 C 0.51156(17) 0.81174(16) 0.21033(14) 0.0199(4) Uani 1 1 d . . . B 4
H34 H 0.4307 0.8545 0.2338 0.024 Uiso 1 1 calc R U . B 4
C35 C 0.55029(16) 0.77375(15) 0.10888(13) 0.0165(4) Uani 1 1 d . . . B 4
C36 C 0.66629(17) 0.71019(15) 0.07792(13) 0.0162(4) Uani 1 1 d . . . B 4
C37 C 0.74158(16) 0.68924(15) 0.14482(13) 0.0167(4) Uani 1 1 d . . . B 4
C38 C 0.72421(17) 0.68376(16) -0.18895(14) 0.0196(4) Uani 1 1 d . . . B 4
C39 C 0.69171(16) 0.58011(16) -0.14913(14) 0.0190(4) Uani 1 1 d . . . B 4
C40 C 0.63875(18) 0.39641(17) -0.03779(16) 0.0238(4) Uani 1 1 d . . . B 4
H40 H 0.6203 0.3324 -0.0004 0.029 Uiso 1 1 calc R U . B 4
C41 C 0.62831(18) 0.41996(17) -0.13898(16) 0.0256(4) Uani 1 1 d . . . B 4
H41 H 0.6021 0.3717 -0.1690 0.031 Uiso 1 1 calc R U . B 4
C42 C 0.65502(18) 0.51160(17) -0.19678(15) 0.0237(4) Uani 1 1 d . . . B 4
H42 H 0.6486 0.5269 -0.2659 0.028 Uiso 1 1 calc R U . B 4
C43 C 0.78594(17) 0.82280(16) -0.12202(13) 0.0191(4) Uani 1 1 d . . . B 4
H43A H 0.8324 0.8303 -0.1923 0.023 Uiso 1 1 calc R U . B 4
H43B H 0.8378 0.8135 -0.0744 0.023 Uiso 1 1 calc R U . B 4
C44 C 0.68041(17) 0.93102(16) -0.09977(14) 0.0209(4) Uani 1 1 d . . . B 4
H44A H 0.6274 0.9399 -0.1462 0.025 Uiso 1 1 calc R U . B 4
H44B H 0.6350 0.9249 -0.0289 0.025 Uiso 1 1 calc R U . B 4
O1S O 0.5109(4) 0.5153(4) 0.4443(4) 0.0659(12) Uani 0.5 1 d . . P C -1
H1S H 0.4714 0.5823 0.4291 0.099 Uiso 0.5 1 calc R U P C -1
C1S C 0.4816(5) 0.4430(4) 0.4032(4) 0.0390(11) Uani 0.5 1 d . . P C -1
H1S1 H 0.3962 0.4712 0.4067 0.058 Uiso 0.5 1 calc R U P C -1
H1S2 H 0.5020 0.3685 0.4405 0.058 Uiso 0.5 1 calc R U P C -1
H1S3 H 0.5246 0.4352 0.3318 0.058 Uiso 0.5 1 calc R U P C -1


_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
O1 C1 1.393(2) . ?
O1 C9 1.457(2) . ?
O15 C15 1.360(2) . ?
O15 C17 1.428(2) . ?
O19 C19 1.421(2) . ?
O19 H19 0.8400 . ?
O11 C11 1.227(2) . ?
O7 C7 1.364(2) . ?
O7 H7 0.8400 . ?
O6 C24 1.358(2) . ?
O6 C23 1.433(2) . ?
O2 C27 1.387(2) . ?
O2 C26 1.471(2) . ?
O8 C35 1.363(2) . ?
O8 H8 0.8400 . ?
O9 C38 1.231(2) . ?
O10 C44 1.424(2) . ?
O10 H10 0.8400 . ?
N10 C11 1.363(3) . ?
N10 C18 1.445(3) . ?
N10 C9 1.460(2) . ?
N2 C38 1.356(2) . ?
N2 C43 1.449(2) . ?
N2 C26 1.459(2) . ?
C16 C3 1.504(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 C4 1.374(3) . ?
C3 C2 1.442(3) . ?
C2 C1 1.357(3) . ?
C2 H2 0.9500 . ?
C1 C8A 1.398(3) . ?
C9 C15A 1.513(3) . ?
C9 C8 1.522(2) . ?
C15A C11A 1.383(3) . ?
C15A C15 1.383(3) . ?
C15 C14 1.399(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C18 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C11 C11A 1.477(3) . ?
C11A C12 1.389(3) . ?
C4 C4A 1.421(3) . ?
C4 H4 0.9500 . ?
C4A C8A 1.397(3) . ?
C4A C5 1.414(3) . ?
C8A C8 1.393(3) . ?
C8 C7 1.366(3) . ?
C7 C6 1.429(3) . ?
C6 C5 1.378(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C14 C13 1.398(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.387(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.387(3) . ?
C24 C40 1.397(3) . ?
C25 C39 1.388(2) . ?
C25 C26 1.514(3) . ?
C26 C36 1.516(2) . ?
C27 C28 1.363(3) . ?
C27 C37 1.381(3) . ?
C28 C29 1.436(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.370(3) . ?
C29 C30 1.504(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.426(3) . ?
C31 H31 0.9500 . ?
C32 C37 1.398(2) . ?
C32 C33 1.412(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.429(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(3) . ?
C36 C37 1.398(3) . ?
C38 C39 1.475(3) . ?
C39 C42 1.386(3) . ?
C40 C41 1.395(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.525(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O1S C1S 1.312(7) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
C1 O1 C9 108.61(14) . . ?
C15 O15 C17 116.54(16) . . ?
C19 O19 H19 109.5 . . ?
C7 O7 H7 109.5 . . ?
C24 O6 C23 117.62(16) . . ?
C27 O2 C26 108.33(13) . . ?
C35 O8 H8 109.5 . . ?
C44 O10 H10 109.5 . . ?
C11 N10 C18 124.05(15) . . ?
C11 N10 C9 113.10(16) . . ?
C18 N10 C9 122.82(16) . . ?
C38 N2 C43 123.48(15) . . ?
C38 N2 C26 113.31(15) . . ?
C43 N2 C26 123.14(15) . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 C2 121.56(18) . . ?
C4 C3 C16 120.97(19) . . ?
C2 C3 C16 117.47(19) . . ?
C1 C2 C3 117.20(18) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C2 C1 O1 129.01(18) . . ?
C2 C1 C8A 121.13(18) . . ?
O1 C1 C8A 109.85(16) . . ?
O1 C9 N10 108.31(14) . . ?
O1 C9 C15A 112.17(14) . . ?
N10 C9 C15A 101.90(15) . . ?
O1 C9 C8 104.73(14) . . ?
N10 C9 C8 114.04(15) . . ?
C15A C9 C8 115.72(15) . . ?
C11A C15A C15 121.44(19) . . ?
C11A C15A C9 109.60(16) . . ?
C15 C15A C9 128.89(17) . . ?
O15 C15 C15A 117.41(18) . . ?
O15 C15 C14 124.97(18) . . ?
C15A C15 C14 117.61(18) . . ?
O15 C17 H17A 109.5 . . ?
O15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O19 C19 C18 111.89(17) . . ?
O19 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
O19 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N10 C18 C19 112.25(17) . . ?
N10 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N10 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O11 C11 N10 124.17(19) . . ?
O11 C11 C11A 128.88(19) . . ?
N10 C11 C11A 106.93(15) . . ?
C15A C11A C12 121.84(19) . . ?
C15A C11A C11 108.34(17) . . ?
C12 C11A C11 129.80(18) . . ?
C3 C4 C4A 121.16(18) . . ?
C3 C4 H4 119.4 . . ?
C4A C4 H4 119.4 . . ?
C8A C4A C5 113.79(17) . . ?
C8A C4A C4 115.78(18) . . ?
C5 C4A C4 130.43(18) . . ?
C8 C8A C4A 126.31(18) . . ?
C8 C8A C1 110.53(17) . . ?
C4A C8A C1 123.16(18) . . ?
C7 C8 C8A 118.87(17) . . ?
C7 C8 C9 134.85(17) . . ?
C8A C8 C9 106.25(16) . . ?
O7 C7 C8 120.27(17) . . ?
O7 C7 C6 122.54(17) . . ?
C8 C7 C6 117.19(17) . . ?
C5 C6 C7 122.66(18) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C5 C4A 121.16(18) . . ?
C6 C5 H5 119.4 . . ?
C4A C5 H5 119.4 . . ?
C13 C14 C15 120.28(19) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C12 C13 C14 121.9(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C12 C11A 116.85(19) . . ?
C13 C12 H12 121.6 . . ?
C11A C12 H12 121.6 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 C25 117.13(17) . . ?
O6 C24 C40 125.01(17) . . ?
C25 C24 C40 117.86(17) . . ?
C24 C25 C39 120.51(18) . . ?
C24 C25 C26 129.66(16) . . ?
C39 C25 C26 109.81(16) . . ?
N2 C26 O2 107.59(14) . . ?
N2 C26 C25 101.66(14) . . ?
O2 C26 C25 110.66(14) . . ?
N2 C26 C36 115.76(14) . . ?
O2 C26 C36 104.24(13) . . ?
C25 C26 C36 116.77(15) . . ?
C28 C27 C37 121.28(17) . . ?
C28 C27 O2 128.31(17) . . ?
C37 C27 O2 110.40(16) . . ?
C27 C28 C29 116.59(17) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 H28 121.7 . . ?
C31 C29 C28 122.37(18) . . ?
C31 C29 C30 120.35(18) . . ?
C28 C29 C30 117.27(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 120.56(17) . . ?
C29 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C37 C32 C33 114.53(17) . . ?
C37 C32 C31 115.46(18) . . ?
C33 C32 C31 130.01(18) . . ?
C34 C33 C32 120.83(17) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 122.49(18) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
O8 C35 C36 120.48(16) . . ?
O8 C35 C34 121.96(16) . . ?
C36 C35 C34 117.56(16) . . ?
C35 C36 C37 118.88(17) . . ?
C35 C36 C26 134.80(16) . . ?
C37 C36 C26 106.31(15) . . ?
C27 C37 C32 123.68(17) . . ?
C27 C37 C36 110.65(16) . . ?
C32 C37 C36 125.67(18) . . ?
O9 C38 N2 123.96(18) . . ?
O9 C38 C39 128.66(18) . . ?
N2 C38 C39 107.38(15) . . ?
C42 C39 C25 122.40(18) . . ?
C42 C39 C38 129.80(17) . . ?
C25 C39 C38 107.79(16) . . ?
C41 C40 C24 120.55(18) . . ?
C41 C40 H40 119.7 . . ?
C24 C40 H40 119.7 . . ?
C42 C41 C40 121.86(19) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C39 116.81(18) . . ?
C41 C42 H42 121.6 . . ?
C39 C42 H42 121.6 . . ?
N2 C43 C44 111.85(15) . . ?
N2 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
N2 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
O10 C44 C43 110.45(15) . . ?
O10 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
O10 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C2 C1 -1.0(3) . . . . ?
C16 C3 C2 C1 179.43(17) . . . . ?
C3 C2 C1 O1 -179.28(17) . . . . ?
C3 C2 C1 C8A 1.4(3) . . . . ?
C9 O1 C1 C2 -177.97(18) . . . . ?
C9 O1 C1 C8A 1.44(19) . . . . ?
C1 O1 C9 N10 120.35(15) . . . . ?
C1 O1 C9 C15A -127.97(15) . . . . ?
C1 O1 C9 C8 -1.70(17) . . . . ?
C11 N10 C9 O1 121.10(17) . . . . ?
C18 N10 C9 O1 -61.0(2) . . . . ?
C11 N10 C9 C15A 2.7(2) . . . . ?
C18 N10 C9 C15A -179.39(16) . . . . ?
C11 N10 C9 C8 -122.75(18) . . . . ?
C18 N10 C9 C8 55.2(2) . . . . ?
O1 C9 C15A C11A -119.10(16) . . . . ?
N10 C9 C15A C11A -3.5(2) . . . . ?
C8 C9 C15A C11A 120.83(17) . . . . ?
O1 C9 C15A C15 63.8(2) . . . . ?
N10 C9 C15A C15 179.41(19) . . . . ?
C8 C9 C15A C15 -56.3(3) . . . . ?
C17 O15 C15 C15A -179.94(17) . . . . ?
C17 O15 C15 C14 0.6(3) . . . . ?
C11A C15A C15 O15 178.61(17) . . . . ?
C9 C15A C15 O15 -4.6(3) . . . . ?
C11A C15A C15 C14 -1.9(3) . . . . ?
C9 C15A C15 C14 174.92(19) . . . . ?
C11 N10 C18 C19 83.7(2) . . . . ?
C9 N10 C18 C19 -94.0(2) . . . . ?
O19 C19 C18 N10 -179.04(15) . . . . ?
C18 N10 C11 O11 0.2(3) . . . . ?
C9 N10 C11 O11 178.05(17) . . . . ?
C18 N10 C11 C11A -178.87(17) . . . . ?
C9 N10 C11 C11A -1.0(2) . . . . ?
C15 C15A C11A C12 2.1(3) . . . . ?
C9 C15A C11A C12 -175.29(18) . . . . ?
C15 C15A C11A C11 -179.55(17) . . . . ?
C9 C15A C11A C11 3.1(2) . . . . ?
O11 C11 C11A C15A 179.66(19) . . . . ?
N10 C11 C11A C15A -1.4(2) . . . . ?
O11 C11 C11A C12 -2.1(3) . . . . ?
N10 C11 C11A C12 176.8(2) . . . . ?
C2 C3 C4 C4A -0.1(3) . . . . ?
C16 C3 C4 C4A 179.54(18) . . . . ?
C3 C4 C4A C8A 0.7(3) . . . . ?
C3 C4 C4A C5 -179.62(19) . . . . ?
C5 C4A C8A C8 0.3(3) . . . . ?
C4 C4A C8A C8 -179.93(17) . . . . ?
C5 C4A C8A C1 179.98(16) . . . . ?
C4 C4A C8A C1 -0.2(3) . . . . ?
C2 C1 C8A C8 178.93(16) . . . . ?
O1 C1 C8A C8 -0.5(2) . . . . ?
C2 C1 C8A C4A -0.8(3) . . . . ?
O1 C1 C8A C4A 179.73(16) . . . . ?
C4A C8A C8 C7 0.5(3) . . . . ?
C1 C8A C8 C7 -179.21(16) . . . . ?
C4A C8A C8 C9 179.17(17) . . . . ?
C1 C8A C8 C9 -0.5(2) . . . . ?
O1 C9 C8 C7 179.71(19) . . . . ?
N10 C9 C8 C7 61.5(3) . . . . ?
C15A C9 C8 C7 -56.3(3) . . . . ?
O1 C9 C8 C8A 1.36(18) . . . . ?
N10 C9 C8 C8A -116.86(17) . . . . ?
C15A C9 C8 C8A 125.39(17) . . . . ?
C8A C8 C7 O7 179.00(16) . . . . ?
C9 C8 C7 O7 0.8(3) . . . . ?
C8A C8 C7 C6 -1.1(3) . . . . ?
C9 C8 C7 C6 -179.34(18) . . . . ?
O7 C7 C6 C5 -179.08(16) . . . . ?
C8 C7 C6 C5 1.1(3) . . . . ?
C7 C6 C5 C4A -0.3(3) . . . . ?
C8A C4A C5 C6 -0.4(3) . . . . ?
C4 C4A C5 C6 179.87(19) . . . . ?
O15 C15 C14 C13 179.67(19) . . . . ?
C15A C15 C14 C13 0.2(3) . . . . ?
C15 C14 C13 C12 1.4(3) . . . . ?
C14 C13 C12 C11A -1.2(3) . . . . ?
C15A C11A C12 C13 -0.5(3) . . . . ?
C11 C11A C12 C13 -178.46(19) . . . . ?
C23 O6 C24 C25 -179.73(16) . . . . ?
C23 O6 C24 C40 0.7(3) . . . . ?
O6 C24 C25 C39 -179.75(17) . . . . ?
C40 C24 C25 C39 -0.2(3) . . . . ?
O6 C24 C25 C26 -1.5(3) . . . . ?
C40 C24 C25 C26 178.06(18) . . . . ?
C38 N2 C26 O2 114.69(16) . . . . ?
C43 N2 C26 O2 -62.5(2) . . . . ?
C38 N2 C26 C25 -1.6(2) . . . . ?
C43 N2 C26 C25 -178.80(15) . . . . ?
C38 N2 C26 C36 -129.24(17) . . . . ?
C43 N2 C26 C36 53.6(2) . . . . ?
C27 O2 C26 N2 124.63(14) . . . . ?
C27 O2 C26 C25 -125.12(15) . . . . ?
C27 O2 C26 C36 1.20(17) . . . . ?
C24 C25 C26 N2 -178.01(18) . . . . ?
C39 C25 C26 N2 0.37(19) . . . . ?
C24 C25 C26 O2 67.9(2) . . . . ?
C39 C25 C26 O2 -113.68(16) . . . . ?
C24 C25 C26 C36 -51.1(3) . . . . ?
C39 C25 C26 C36 127.33(17) . . . . ?
C26 O2 C27 C28 -178.98(17) . . . . ?
C26 O2 C27 C37 0.49(18) . . . . ?
C37 C27 C28 C29 2.0(3) . . . . ?
O2 C27 C28 C29 -178.55(16) . . . . ?
C27 C28 C29 C31 -0.4(3) . . . . ?
C27 C28 C29 C30 179.21(17) . . . . ?
C28 C29 C31 C32 -1.4(3) . . . . ?
C30 C29 C31 C32 178.93(18) . . . . ?
C29 C31 C32 C37 1.6(3) . . . . ?
C29 C31 C32 C33 -178.27(19) . . . . ?
C37 C32 C33 C34 -1.7(3) . . . . ?
C31 C32 C33 C34 178.21(19) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 O8 -178.05(17) . . . . ?
C33 C34 C35 C36 1.5(3) . . . . ?
O8 C35 C36 C37 177.21(15) . . . . ?
C34 C35 C36 C37 -2.3(2) . . . . ?
O8 C35 C36 C26 -3.8(3) . . . . ?
C34 C35 C36 C26 176.62(18) . . . . ?
N2 C26 C36 C35 60.6(3) . . . . ?
O2 C26 C36 C35 178.53(18) . . . . ?
C25 C26 C36 C35 -59.1(3) . . . . ?
N2 C26 C36 C37 -120.38(16) . . . . ?
O2 C26 C36 C37 -2.43(17) . . . . ?
C25 C26 C36 C37 119.96(16) . . . . ?
C28 C27 C37 C32 -1.9(3) . . . . ?
O2 C27 C37 C32 178.62(16) . . . . ?
C28 C27 C37 C36 177.33(16) . . . . ?
O2 C27 C37 C36 -2.2(2) . . . . ?
C33 C32 C37 C27 179.88(17) . . . . ?
C31 C32 C37 C27 0.0(3) . . . . ?
C33 C32 C37 C36 0.8(3) . . . . ?
C31 C32 C37 C36 -179.11(17) . . . . ?
C35 C36 C37 C27 -177.92(15) . . . . ?
C26 C36 C37 C27 2.86(19) . . . . ?
C35 C36 C37 C32 1.3(3) . . . . ?
C26 C36 C37 C32 -177.96(16) . . . . ?
C43 N2 C38 O9 -0.4(3) . . . . ?
C26 N2 C38 O9 -177.54(18) . . . . ?
C43 N2 C38 C39 179.37(16) . . . . ?
C26 N2 C38 C39 2.2(2) . . . . ?
C24 C25 C39 C42 0.0(3) . . . . ?
C26 C25 C39 C42 -178.55(17) . . . . ?
C24 C25 C39 C38 179.41(16) . . . . ?
C26 C25 C39 C38 0.9(2) . . . . ?
O9 C38 C39 C42 -2.8(3) . . . . ?
N2 C38 C39 C42 177.49(19) . . . . ?
O9 C38 C39 C25 177.9(2) . . . . ?
N2 C38 C39 C25 -1.9(2) . . . . ?
O6 C24 C40 C41 179.47(19) . . . . ?
C25 C24 C40 C41 -0.1(3) . . . . ?
C24 C40 C41 C42 0.5(3) . . . . ?
C40 C41 C42 C39 -0.6(3) . . . . ?
C25 C39 C42 C41 0.4(3) . . . . ?
C38 C39 C42 C41 -178.87(19) . . . . ?
C38 N2 C43 C44 88.7(2) . . . . ?
C26 N2 C43 C44 -94.4(2) . . . . ?
N2 C43 C44 O10 -178.54(14) . . . . ?

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
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665
O19 H19 O9 0.84 1.87 2.6703(19) 158.3 1_546
O7 H7 O19 0.84 1.87 2.702(2) 173.2 2_656
O8 H8 O10 0.84 1.85 2.6736(19) 168.6 2_675
O10 H10 O11 0.84 1.92 2.6936(19) 152.5 1_564
C18 H18A O9 0.99 2.62 3.308(2) 126.4 1_546
C28 H28 O2 0.95 2.54 3.323(2) 140.2 2_765
C34 H34 O11 0.95 2.44 3.384(2) 171.3 2_666
C40 H40 O8 0.95 2.54 3.236(2) 130.6 2_665

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.073

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

data_cu_xzp_r8631_0m
_database_code_depnum_ccdc_archive 'CCDC 1557858'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H15 N O4'
_chemical_formula_sum            'C20 H15 N O4'
_chemical_formula_weight         333.33

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.3534(2)
_cell_length_b                   12.5563(2)
_cell_length_c                   20.7245(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7570(10)
_cell_angle_gamma                90
_cell_volume                     3177.17(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3835
_cell_measurement_theta_min      6.28
_cell_measurement_theta_max      57.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   0.5542
_exptl_transmission_factor_max   0.7514
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22703
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.048
_diffrn_reflns_theta_max         58.089
_diffrn_reflns_theta_full        58.089
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4413
_reflns_number_gt                2701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.1989P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4413
_refine_ls_number_parameters     458
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3106
_refine_ls_wR_factor_gt          0.2435
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.116
_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
O1 O 0.2913(3) 0.3794(3) 0.87384(16) 0.0339(10) Uani 1 1 d . . . . .
O7 O 0.3749(3) 0.1097(3) 0.75124(15) 0.0393(11) Uani 1 1 d . . . . .
H7 H 0.3392 0.1616 0.7333 0.059 Uiso 1 1 calc R U . . .
O11 O 0.3211(3) 0.4335(3) 0.66419(16) 0.0416(11) Uani 1 1 d . . . . .
O15 O 0.1111(3) 0.1970(3) 0.85448(16) 0.0369(10) Uani 1 1 d . . . . .
O5 O 0.7448(3) 0.3941(3) 0.01788(15) 0.0325(10) Uani 1 1 d . . . . .
O6 O 0.9888(3) 0.3327(3) -0.00072(17) 0.0379(10) Uani 1 1 d . . . . .
O3 O 0.5927(3) 0.4269(3) -0.18615(17) 0.0357(10) Uani 1 1 d . . . . .
O4 O 0.7738(3) 0.1075(3) -0.10576(15) 0.0384(11) Uani 1 1 d . . . . .
H4 H 0.7524 0.0467 -0.1189 0.058 Uiso 1 1 calc R U . . .
N10 N 0.3537(4) 0.3756(3) 0.7710(2) 0.0345(12) Uani 1 1 d . . . . .
H10 H 0.4205 0.4011 0.7811 0.041 Uiso 1 1 calc R U . . .
N2 N 0.6501(3) 0.3470(3) -0.0869(2) 0.0326(12) Uani 1 1 d . . . . .
H2A H 0.5854 0.3240 -0.0802 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0043(5) 0.2769(5) 0.6847(3) 0.0411(16) Uani 1 1 d . . . . .
H13 H -0.0598 0.2689 0.6533 0.049 Uiso 1 1 calc R U . . .
C14 C 0.0075(5) 0.2321(4) 0.7454(3) 0.0364(15) Uani 1 1 d . . . . .
H14 H -0.0552 0.1953 0.7552 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1001(5) 0.2391(4) 0.7932(3) 0.0346(15) Uani 1 1 d . . . . .
C15A C 0.1887(4) 0.2949(4) 0.7767(2) 0.0289(14) Uani 1 1 d . . . . .
C9 C 0.2996(4) 0.3147(4) 0.8163(2) 0.0301(14) Uani 1 1 d . . . . .
C1 C 0.3495(4) 0.3322(4) 0.9281(2) 0.0277(13) Uani 1 1 d . . . . .
C2 C 0.3666(4) 0.3641(4) 0.9913(2) 0.0318(14) Uani 1 1 d . . . . .
H2 H 0.3391 0.4302 1.0040 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4275(4) 0.2944(5) 1.0384(2) 0.0347(15) Uani 1 1 d . . . . .
C17 C 0.4391(5) 0.3275(5) 1.1088(3) 0.0466(16) Uani 1 1 d . . . . .
H17A H 0.4785 0.2722 1.1363 0.070 Uiso 1 1 calc R U . . .
H17B H 0.3662 0.3375 1.1212 0.070 Uiso 1 1 calc R U . . .
H17C H 0.4800 0.3945 1.1149 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4730(4) 0.2007(4) 1.0208(2) 0.0317(14) Uani 1 1 d . . . . .
H4A H 0.5149 0.1576 1.0530 0.038 Uiso 1 1 calc R U . . .
C4A C 0.4571(4) 0.1687(4) 0.9544(2) 0.0298(14) Uani 1 1 d . . . . .
C5 C 0.4961(4) 0.0757(4) 0.9246(2) 0.0314(14) Uani 1 1 d . . . . .
H5 H 0.5417 0.0262 0.9506 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4680(4) 0.0580(4) 0.8588(2) 0.0338(14) Uani 1 1 d . . . . .
H6 H 0.4944 -0.0047 0.8408 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4014(4) 0.1287(4) 0.8163(2) 0.0309(14) Uani 1 1 d . U . . .
C8 C 0.3658(4) 0.2192(4) 0.8437(2) 0.0280(14) Uani 1 1 d . . . . .
C11 C 0.2924(5) 0.3896(4) 0.7117(3) 0.0328(14) Uani 1 1 d . . . . .
C11A C 0.1838(5) 0.3396(4) 0.7158(3) 0.0330(14) Uani 1 1 d . . . . .
C16 C 0.0186(5) 0.1404(5) 0.8714(3) 0.0441(16) Uani 1 1 d . . . . .
H16A H -0.0454 0.1874 0.8661 0.066 Uiso 1 1 calc R U . . .
H16B H 0.0347 0.1167 0.9169 0.066 Uiso 1 1 calc R U . . .
H16C H 0.0033 0.0783 0.8428 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0916(5) 0.3330(4) 0.6682(3) 0.0385(15) Uani 1 1 d . . . . .
H12 H 0.0892 0.3655 0.6267 0.046 Uiso 1 1 calc R U . . .
C8A C 0.3938(4) 0.2365(4) 0.9105(2) 0.0298(14) Uani 1 1 d . . . . .
C21 C 0.6958(5) 0.2979(5) 0.2441(3) 0.0482(17) Uani 1 1 d . . . . .
H21A H 0.6174 0.2903 0.2459 0.072 Uiso 1 1 calc R U . . .
H21B H 0.7182 0.3717 0.2540 0.072 Uiso 1 1 calc R U . . .
H21C H 0.7374 0.2502 0.2761 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7181(5) 0.2692(4) 0.1763(3) 0.0380(15) Uani 1 1 d . . . . .
C23 C 0.7250(4) 0.3540(4) 0.1315(2) 0.0349(15) Uani 1 1 d . . . . .
H23 H 0.7187 0.4261 0.1443 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7406(4) 0.3289(4) 0.0703(2) 0.0284(13) Uani 1 1 d . . . . .
C25 C 0.7495(4) 0.3291(4) -0.0405(2) 0.0308(14) Uani 1 1 d . . . . .
C26 C 0.8343(4) 0.3759(4) -0.0770(2) 0.0277(14) Uani 1 1 d . U . . .
C27 C 0.9465(5) 0.3802(4) -0.0585(3) 0.0318(14) Uani 1 1 d . . . . .
C28 C 1.1051(4) 0.3356(5) 0.0180(3) 0.0417(15) Uani 1 1 d . . . . .
H28A H 1.1402 0.2972 -0.0144 0.063 Uiso 1 1 calc R U . . .
H28B H 1.1247 0.3017 0.0608 0.063 Uiso 1 1 calc R U . . .
H28C H 1.1301 0.4097 0.0204 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9573(5) 0.4799(4) -0.1565(3) 0.0390(15) Uani 1 1 d . . . . .
H29 H 1.0009 0.5161 -0.1835 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8456(5) 0.4759(4) -0.1753(3) 0.0362(15) Uani 1 1 d . . . . .
H30 H 0.8115 0.5084 -0.2146 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7853(4) 0.4225(4) -0.1346(2) 0.0317(14) Uani 1 1 d . . . . .
C32 C 0.6649(5) 0.4013(4) -0.1406(3) 0.0325(15) Uani 1 1 d . . . . .
C33 C 0.7506(4) 0.2223(4) 0.0520(2) 0.0312(14) Uani 1 1 d . . . . .
C34 C 0.7456(4) 0.1366(4) 0.0945(2) 0.0340(14) Uani 1 1 d . . . . .
C35 C 0.7281(4) 0.1633(4) 0.1583(2) 0.0339(14) Uani 1 1 d . . . . .
H35 H 0.7231 0.1084 0.1893 0.041 Uiso 1 1 calc R U . . .
C36 C 0.7556(4) 0.0353(4) 0.0657(2) 0.0315(14) Uani 1 1 d . . . . .
H36 H 0.7555 -0.0273 0.0914 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7654(4) 0.0274(4) 0.0008(2) 0.0312(14) Uani 1 1 d . . . . .
H37 H 0.7718 -0.0416 -0.0171 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7664(4) 0.1168(4) -0.0410(2) 0.0324(14) Uani 1 1 d . . . . .
C39 C 0.7597(4) 0.2154(4) -0.0139(2) 0.0289(14) Uani 1 1 d . . . . .
C40 C 1.0082(5) 0.4327(4) -0.0992(3) 0.0372(15) Uani 1 1 d . . . . .
H40 H 1.0856 0.4364 -0.0879 0.045 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
O1 C1 1.373(6) . ?
O1 C9 1.459(6) . ?
O7 C7 1.359(6) . ?
O7 H7 0.8400 . ?
O11 C11 1.227(6) . ?
O15 C15 1.363(6) . ?
O15 C16 1.434(6) . ?
O5 C24 1.368(6) . ?
O5 C25 1.469(6) . ?
O6 C27 1.367(6) . ?
O6 C28 1.431(6) . ?
O3 C32 1.239(6) . ?
O4 C38 1.363(5) . ?
O4 H4 0.8400 . ?
N10 C11 1.352(7) . ?
N10 C9 1.451(6) . ?
N10 H10 0.8800 . ?
N2 C32 1.341(6) . ?
N2 C25 1.457(6) . ?
N2 H2A 0.8800 . ?
C13 C12 1.373(7) . ?
C13 C14 1.375(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(8) . ?
C14 H14 0.9500 . ?
C15 C15A 1.386(7) . ?
C15A C11A 1.374(6) . ?
C15A C9 1.506(7) . ?
C9 C8 1.513(7) . ?
C1 C2 1.356(6) . ?
C1 C8A 1.392(7) . ?
C2 C3 1.435(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(7) . ?
C3 C17 1.503(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 C4A 1.419(7) . ?
C4 H4A 0.9500 . ?
C4A C8A 1.396(7) . ?
C4A C5 1.437(7) . ?
C5 C6 1.373(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(7) . ?
C8 C8A 1.391(6) . ?
C11 C11A 1.496(8) . ?
C11A C12 1.391(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12 0.9500 . ?
C21 C22 1.515(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C35 1.392(7) . ?
C22 C23 1.424(7) . ?
C23 C24 1.349(6) . ?
C23 H23 0.9500 . ?
C24 C33 1.401(7) . ?
C25 C26 1.502(7) . ?
C25 C39 1.529(7) . ?
C26 C27 1.382(7) . ?
C26 C31 1.383(7) . ?
C27 C40 1.387(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.376(7) . ?
C29 C40 1.389(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.497(8) . ?
C33 C39 1.391(6) . ?
C33 C34 1.398(7) . ?
C34 C35 1.413(7) . ?
C34 C36 1.418(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.420(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(7) . ?
C40 H40 0.9500 . ?

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
C1 O1 C9 109.6(4) . . ?
C7 O7 H7 109.5 . . ?
C15 O15 C16 116.7(4) . . ?
C24 O5 C25 109.4(3) . . ?
C27 O6 C28 117.4(4) . . ?
C38 O4 H4 109.5 . . ?
C11 N10 C9 114.0(5) . . ?
C11 N10 H10 123.0 . . ?
C9 N10 H10 123.0 . . ?
C32 N2 C25 114.8(4) . . ?
C32 N2 H2A 122.6 . . ?
C25 N2 H2A 122.6 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
O15 C15 C15A 117.1(5) . . ?
O15 C15 C14 126.3(5) . . ?
C15A C15 C14 116.7(5) . . ?
C11A C15A C15 120.5(5) . . ?
C11A C15A C9 110.0(4) . . ?
C15 C15A C9 129.5(5) . . ?
N10 C9 O1 109.4(4) . . ?
N10 C9 C15A 101.8(4) . . ?
O1 C9 C15A 111.5(4) . . ?
N10 C9 C8 112.6(4) . . ?
O1 C9 C8 103.6(4) . . ?
C15A C9 C8 117.9(4) . . ?
C2 C1 O1 130.5(5) . . ?
C2 C1 C8A 119.9(5) . . ?
O1 C1 C8A 109.6(4) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 C17 120.8(5) . . ?
C2 C3 C17 117.0(5) . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C4 C4A 119.9(5) . . ?
C3 C4 H4A 120.1 . . ?
C4A C4 H4A 120.1 . . ?
C8A C4A C4 116.1(5) . . ?
C8A C4A C5 114.0(4) . . ?
C4 C4A C5 129.9(5) . . ?
C6 C5 C4A 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C4A C5 H5 119.7 . . ?
C5 C6 C7 123.3(5) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
O7 C7 C8 120.8(5) . . ?
O7 C7 C6 122.3(4) . . ?
C8 C7 C6 116.9(5) . . ?
C7 C8 C8A 119.6(5) . . ?
C7 C8 C9 133.6(4) . . ?
C8A C8 C9 106.7(4) . . ?
O11 C11 N10 126.7(5) . . ?
O11 C11 C11A 127.2(5) . . ?
N10 C11 C11A 106.1(4) . . ?
C15A C11A C12 122.9(5) . . ?
C15A C11A C11 108.0(5) . . ?
C12 C11A C11 129.0(5) . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C12 C11A 116.4(5) . . ?
C13 C12 H12 121.8 . . ?
C11A C12 H12 121.8 . . ?
C8 C8A C1 110.3(5) . . ?
C8 C8A C4A 125.6(5) . . ?
C1 C8A C4A 124.1(4) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C22 C23 121.5(5) . . ?
C35 C22 C21 120.8(5) . . ?
C23 C22 C21 117.7(5) . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 O5 129.4(5) . . ?
C23 C24 C33 120.6(5) . . ?
O5 C24 C33 110.0(4) . . ?
N2 C25 O5 108.8(4) . . ?
N2 C25 C26 100.9(4) . . ?
O5 C25 C26 108.4(4) . . ?
N2 C25 C39 113.4(4) . . ?
O5 C25 C39 103.5(3) . . ?
C26 C25 C39 121.4(4) . . ?
C27 C26 C31 120.8(5) . . ?
C27 C26 C25 128.5(5) . . ?
C31 C26 C25 110.6(5) . . ?
O6 C27 C26 117.3(4) . . ?
O6 C27 C40 124.6(5) . . ?
C26 C27 C40 118.0(5) . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C40 122.0(5) . . ?
C30 C29 H29 119.0 . . ?
C40 C29 H29 119.0 . . ?
C29 C30 C31 117.1(5) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 H30 121.4 . . ?
C30 C31 C26 121.8(5) . . ?
C30 C31 C32 131.0(5) . . ?
C26 C31 C32 107.2(4) . . ?
O3 C32 N2 126.2(5) . . ?
O3 C32 C31 127.5(5) . . ?
N2 C32 C31 106.3(5) . . ?
C39 C33 C34 126.0(5) . . ?
C39 C33 C24 110.4(5) . . ?
C34 C33 C24 123.4(5) . . ?
C33 C34 C35 115.8(5) . . ?
C33 C34 C36 114.2(4) . . ?
C35 C34 C36 130.0(5) . . ?
C22 C35 C34 120.7(5) . . ?
C22 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C34 120.3(5) . . ?
C37 C36 H36 119.9 . . ?
C34 C36 H36 119.9 . . ?
C36 C37 C38 123.4(5) . . ?
C36 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
O4 C38 C39 120.0(5) . . ?
O4 C38 C37 122.7(5) . . ?
C39 C38 C37 117.3(4) . . ?
C38 C39 C33 118.7(5) . . ?
C38 C39 C25 134.8(4) . . ?
C33 C39 C25 106.3(4) . . ?
C27 C40 C29 120.3(5) . . ?
C27 C40 H40 119.9 . . ?
C29 C40 H40 119.9 . . ?

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
C12 C13 C14 C15 -1.4(8) . . . . ?
C16 O15 C15 C15A 179.4(4) . . . . ?
C16 O15 C15 C14 -0.1(7) . . . . ?
C13 C14 C15 O15 -179.7(5) . . . . ?
C13 C14 C15 C15A 0.8(8) . . . . ?
O15 C15 C15A C11A 180.0(4) . . . . ?
C14 C15 C15A C11A -0.5(7) . . . . ?
O15 C15 C15A C9 1.7(8) . . . . ?
C14 C15 C15A C9 -178.8(5) . . . . ?
C11 N10 C9 O1 -120.3(4) . . . . ?
C11 N10 C9 C15A -2.2(5) . . . . ?
C11 N10 C9 C8 125.0(5) . . . . ?
C1 O1 C9 N10 -117.5(4) . . . . ?
C1 O1 C9 C15A 130.6(4) . . . . ?
C1 O1 C9 C8 2.8(5) . . . . ?
C11A C15A C9 N10 0.6(5) . . . . ?
C15 C15A C9 N10 179.0(5) . . . . ?
C11A C15A C9 O1 117.2(4) . . . . ?
C15 C15A C9 O1 -64.4(6) . . . . ?
C11A C15A C9 C8 -123.2(5) . . . . ?
C15 C15A C9 C8 55.2(7) . . . . ?
C9 O1 C1 C2 178.7(5) . . . . ?
C9 O1 C1 C8A -2.1(5) . . . . ?
O1 C1 C2 C3 177.0(5) . . . . ?
C8A C1 C2 C3 -2.1(7) . . . . ?
C1 C2 C3 C4 3.4(8) . . . . ?
C1 C2 C3 C17 -176.0(4) . . . . ?
C2 C3 C4 C4A -2.1(8) . . . . ?
C17 C3 C4 C4A 177.3(4) . . . . ?
C3 C4 C4A C8A -0.4(7) . . . . ?
C3 C4 C4A C5 179.8(5) . . . . ?
C8A C4A C5 C6 -1.8(7) . . . . ?
C4 C4A C5 C6 177.9(5) . . . . ?
C4A C5 C6 C7 0.8(8) . . . . ?
C5 C6 C7 O7 179.8(4) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
O7 C7 C8 C8A 179.8(4) . . . . ?
C6 C7 C8 C8A -1.2(7) . . . . ?
O7 C7 C8 C9 -2.1(8) . . . . ?
C6 C7 C8 C9 176.9(5) . . . . ?
N10 C9 C8 C7 -62.7(7) . . . . ?
O1 C9 C8 C7 179.2(5) . . . . ?
C15A C9 C8 C7 55.4(7) . . . . ?
N10 C9 C8 C8A 115.6(5) . . . . ?
O1 C9 C8 C8A -2.6(5) . . . . ?
C15A C9 C8 C8A -126.3(4) . . . . ?
C9 N10 C11 O11 -176.3(5) . . . . ?
C9 N10 C11 C11A 2.9(5) . . . . ?
C15 C15A C11A C12 0.7(7) . . . . ?
C9 C15A C11A C12 179.3(5) . . . . ?
C15 C15A C11A C11 -177.5(4) . . . . ?
C9 C15A C11A C11 1.0(5) . . . . ?
O11 C11 C11A C15A 176.8(5) . . . . ?
N10 C11 C11A C15A -2.4(5) . . . . ?
O11 C11 C11A C12 -1.4(9) . . . . ?
N10 C11 C11A C12 179.5(5) . . . . ?
C14 C13 C12 C11A 1.5(8) . . . . ?
C15A C11A C12 C13 -1.2(7) . . . . ?
C11 C11A C12 C13 176.7(5) . . . . ?
C7 C8 C8A C1 -180.0(4) . . . . ?
C9 C8 C8A C1 1.5(6) . . . . ?
C7 C8 C8A C4A 0.1(8) . . . . ?
C9 C8 C8A C4A -178.5(5) . . . . ?
C2 C1 C8A C8 179.6(4) . . . . ?
O1 C1 C8A C8 0.3(6) . . . . ?
C2 C1 C8A C4A -0.4(8) . . . . ?
O1 C1 C8A C4A -179.7(4) . . . . ?
C4 C4A C8A C8 -178.3(5) . . . . ?
C5 C4A C8A C8 1.5(7) . . . . ?
C4 C4A C8A C1 1.7(7) . . . . ?
C5 C4A C8A C1 -178.5(5) . . . . ?
C35 C22 C23 C24 0.6(8) . . . . ?
C21 C22 C23 C24 -177.5(5) . . . . ?
C22 C23 C24 O5 176.6(5) . . . . ?
C22 C23 C24 C33 -0.6(8) . . . . ?
C25 O5 C24 C23 -172.9(5) . . . . ?
C25 O5 C24 C33 4.6(5) . . . . ?
C32 N2 C25 O5 109.9(4) . . . . ?
C32 N2 C25 C26 -3.9(5) . . . . ?
C32 N2 C25 C39 -135.4(4) . . . . ?
C24 O5 C25 N2 115.1(4) . . . . ?
C24 O5 C25 C26 -136.0(4) . . . . ?
C24 O5 C25 C39 -5.8(5) . . . . ?
N2 C25 C26 C27 -178.2(5) . . . . ?
O5 C25 C26 C27 67.5(6) . . . . ?
C39 C25 C26 C27 -51.9(7) . . . . ?
N2 C25 C26 C31 4.7(5) . . . . ?
O5 C25 C26 C31 -109.5(5) . . . . ?
C39 C25 C26 C31 131.0(5) . . . . ?
C28 O6 C27 C26 178.9(4) . . . . ?
C28 O6 C27 C40 -1.5(7) . . . . ?
C31 C26 C27 O6 179.6(4) . . . . ?
C25 C26 C27 O6 2.8(7) . . . . ?
C31 C26 C27 C40 0.0(7) . . . . ?
C25 C26 C27 C40 -176.8(5) . . . . ?
C40 C29 C30 C31 0.0(8) . . . . ?
C29 C30 C31 C26 0.6(8) . . . . ?
C29 C30 C31 C32 -178.6(5) . . . . ?
C27 C26 C31 C30 -0.6(8) . . . . ?
C25 C26 C31 C30 176.7(4) . . . . ?
C27 C26 C31 C32 178.7(4) . . . . ?
C25 C26 C31 C32 -3.9(5) . . . . ?
C25 N2 C32 O3 -179.1(5) . . . . ?
C25 N2 C32 C31 1.8(5) . . . . ?
C30 C31 C32 O3 1.6(9) . . . . ?
C26 C31 C32 O3 -177.7(5) . . . . ?
C30 C31 C32 N2 -179.3(5) . . . . ?
C26 C31 C32 N2 1.4(5) . . . . ?
C23 C24 C33 C39 176.5(5) . . . . ?
O5 C24 C33 C39 -1.2(6) . . . . ?
C23 C24 C33 C34 -0.1(8) . . . . ?
O5 C24 C33 C34 -177.8(5) . . . . ?
C39 C33 C34 C35 -175.4(5) . . . . ?
C24 C33 C34 C35 0.7(8) . . . . ?
C39 C33 C34 C36 2.7(8) . . . . ?
C24 C33 C34 C36 178.8(5) . . . . ?
C23 C22 C35 C34 0.0(9) . . . . ?
C21 C22 C35 C34 178.1(5) . . . . ?
C33 C34 C35 C22 -0.7(8) . . . . ?
C36 C34 C35 C22 -178.4(5) . . . . ?
C33 C34 C36 C37 -2.1(7) . . . . ?
C35 C34 C36 C37 175.7(5) . . . . ?
C34 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 O4 -178.5(5) . . . . ?
C36 C37 C38 C39 1.5(8) . . . . ?
O4 C38 C39 C33 179.1(4) . . . . ?
C37 C38 C39 C33 -1.0(8) . . . . ?
O4 C38 C39 C25 5.6(9) . . . . ?
C37 C38 C39 C25 -174.5(5) . . . . ?
C34 C33 C39 C38 -1.2(9) . . . . ?
C24 C33 C39 C38 -177.7(5) . . . . ?
C34 C33 C39 C25 174.0(5) . . . . ?
C24 C33 C39 C25 -2.6(6) . . . . ?
N2 C25 C39 C38 61.2(8) . . . . ?
O5 C25 C39 C38 179.0(6) . . . . ?
C26 C25 C39 C38 -59.2(8) . . . . ?
N2 C25 C39 C33 -112.8(5) . . . . ?
O5 C25 C39 C33 5.0(5) . . . . ?
C26 C25 C39 C33 126.7(5) . . . . ?
O6 C27 C40 C29 -179.0(4) . . . . ?
C26 C27 C40 C29 0.6(7) . . . . ?
C30 C29 C40 C27 -0.6(8) . . . . ?

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
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666
O4 H4 O11 0.84 1.86 2.680(5) 164.4 2_645
N10 H10 O3 0.88 2.16 3.020(6) 166.8 1_556
C2 H2 O5 0.95 2.45 3.327(6) 153.5 3_666
C6 H6 O11 0.95 2.42 3.136(6) 131.5 2_646
C16 H16A O4 0.98 2.59 3.159(7) 116.7 1_456
C23 H23 O1 0.95 2.47 3.354(6) 154.7 3_666

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.119

