# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_1OH_DBL1_SAD
_database_code_depnum_ccdc_archive 'CCDC 829301'
_audit_update_record             
;
2011-06-10 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
#TrackingRef '5799_web_deposit_cif_file_0_DmitryYufit_
#1307701936.2forAngewandte.cif'




_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C16 H24 N2 O5'
_chemical_formula_sum            'C16 H24 N2 O5'
_chemical_formula_weight         324.37
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        
;
5-(tert-butyl)-N,N-bis(2-hydroxyethyl)-2-hydroxyisophtalamide
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
C C 0.0033 0.0016 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_angle_alpha                90.00
_cell_angle_beta                 90.6230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9693(2)
_cell_length_b                   12.1404(3)
_cell_length_c                   19.3065(5)
_cell_measurement_reflns_used    5818
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.371
_cell_measurement_theta_min      2.696
_cell_volume                     1633.43(7)
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.4892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0329 before and 0.0197 after correction.
The Ratio of minimum to maximum transmission is 0.4892.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_F_000             696
_exptl_crystal_colour            less
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      0.0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 4 sets of ω scans each set at different φ and/or
2θ angles and each scan (15.00 s exposure) covering -0.200\ degrees in ω.
The crystal to detector distance was 4.85 cm.
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17655
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            MO
_diffrn_source_voltage           20.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3226
_reflns_number_total             4133
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.064
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0661
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2006
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.1100P)²+0.8000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
O1 O 0.24710(18) 0.65319(10) 0.47713(8) 0.0388(3) Uani 1 1 d . . .
O2 O 0.1929(2) 0.61732(12) 0.35361(8) 0.0443(4) Uani 1 1 d . . .
O3 O 0.4400(2) 0.50329(14) 0.20754(8) 0.0479(4) Uani 1 1 d . . .
H3 H 0.4832 0.4851 0.2467 0.072 Uiso 1 1 calc R . .
O4 O 0.3677(2) 0.52992(15) 0.67376(8) 0.0524(4) Uani 1 1 d . . .
O5A O 0.0146(8) 0.7915(6) 0.6884(3) 0.0367(14) Uiso 0.30 1 d P A 2
H5A H -0.0541 0.8452 0.7000 0.055 Uiso 0.30 1 calc PR A 2
O5 O -0.0043(4) 0.7703(2) 0.70010(15) 0.0436(8) Uiso 0.70 1 d P B 1
H5 H -0.0371 0.8368 0.7016 0.065 Uiso 0.70 1 calc PR B 1
N1 N 0.1369(2) 0.44739(15) 0.31224(8) 0.0380(4) Uani 1 1 d . . .
N2 N 0.2960(3) 0.68281(16) 0.61147(11) 0.0469(5) Uani 1 1 d . . .
C1 C 0.2465(2) 0.54363(14) 0.48916(9) 0.0300(4) Uani 1 1 d . . .
C2 C 0.2796(2) 0.50251(14) 0.55649(9) 0.0301(4) Uani 1 1 d . . .
C3 C 0.2798(2) 0.38883(15) 0.56687(9) 0.0294(4) Uani 1 1 d . . .
C4 C 0.2483(2) 0.31302(14) 0.51347(8) 0.0272(3) Uani 1 1 d . . .
C5 C 0.2161(2) 0.35569(14) 0.44773(9) 0.0277(3) Uani 1 1 d . . .
C6 C 0.2143(2) 0.46920(14) 0.43433(9) 0.0282(3) Uani 1 1 d . . .
C7 C 0.1808(2) 0.51565(15) 0.36375(10) 0.0336(4) Uani 1 1 d . . .
C8 C 0.1066(3) 0.4855(2) 0.24111(11) 0.0478(5) Uani 1 1 d . . .
C9 C 0.2634(3) 0.4473(2) 0.19456(11) 0.0473(5) Uani 1 1 d . . .
C10 C 0.3189(2) 0.57319(17) 0.61821(10) 0.0376(4) Uani 1 1 d . . .
C11 C 0.3336(4) 0.7648(2) 0.66360(15) 0.0325(5) Uiso 0.70 1 d P B 1
H11B H 0.3287 0.8388 0.6420 0.039 Uiso 0.70 1 calc PR B 1
H11A H 0.4644 0.7538 0.6828 0.039 Uiso 0.70 1 calc PR B 1
C11A C 0.3446(12) 0.7338(7) 0.6872(5) 0.0492(17) Uiso 0.30 1 d P A 2
H11D H 0.3127 0.6809 0.7243 0.059 Uiso 0.30 1 calc PR A 2
H11C H 0.4819 0.7539 0.6913 0.059 Uiso 0.30 1 calc PR A 2
C12 C 0.1880(4) 0.7598(2) 0.72275(12) 0.0318(5) Uani 0.70 1 d P B 1
H12B H 0.2032 0.6888 0.7474 0.038 Uiso 0.70 1 calc PR B 1
H12A H 0.2171 0.8195 0.7562 0.038 Uiso 0.70 1 calc PR B 1
C12A C 0.2288(18) 0.8263(11) 0.6902(7) 0.085(3) Uiso 0.30 1 d P A 2
H12D H 0.2559 0.8752 0.6504 0.102 Uiso 0.30 1 calc PR A 2
H12C H 0.2567 0.8676 0.7334 0.102 Uiso 0.30 1 calc PR A 2
C13 C 0.2490(2) 0.18911(15) 0.52813(9) 0.0317(4) Uani 1 1 d . B .
C14 C 0.2325(5) 0.1182(2) 0.46358(15) 0.0440(7) Uani 0.70 1 d P B 1
H14A H 0.1120 0.1351 0.4392 0.066 Uiso 0.70 1 calc PR B 1
H14B H 0.2340 0.0403 0.4768 0.066 Uiso 0.70 1 calc PR B 1
H14C H 0.3409 0.1335 0.4331 0.066 Uiso 0.70 1 calc PR B 1
C14A C 0.0593(11) 0.1408(6) 0.5023(4) 0.0468(15) Uiso 0.30 1 d P B 2
H14F H -0.0474 0.1800 0.5239 0.070 Uiso 0.30 1 calc PR B 2
H14D H 0.0533 0.0625 0.5144 0.070 Uiso 0.30 1 calc PR B 2
H14E H 0.0501 0.1490 0.4518 0.070 Uiso 0.30 1 calc PR B 2
C15 C 0.0812(4) 0.1588(2) 0.57656(16) 0.0416(6) Uani 0.70 1 d P B 1
H15C H 0.0879 0.2044 0.6184 0.062 Uiso 0.70 1 calc PR B 1
H15A H 0.0906 0.0809 0.5894 0.062 Uiso 0.70 1 calc PR B 1
H15B H -0.0412 0.1719 0.5525 0.062 Uiso 0.70 1 calc PR B 1
C15A C 0.2723(15) 0.1642(9) 0.6025(5) 0.069(2) Uiso 0.30 1 d P B 2
H15F H 0.3934 0.1956 0.6196 0.104 Uiso 0.30 1 calc PR B 2
H15E H 0.2736 0.0842 0.6092 0.104 Uiso 0.30 1 calc PR B 2
H15D H 0.1653 0.1963 0.6281 0.104 Uiso 0.30 1 calc PR B 2
C16 C 0.4357(4) 0.1545(2) 0.56706(17) 0.0437(7) Uani 0.70 1 d P B 1
H16A H 0.5468 0.1703 0.5380 0.066 Uiso 0.70 1 calc PR B 1
H16C H 0.4311 0.0755 0.5773 0.066 Uiso 0.70 1 calc PR B 1
H16B H 0.4469 0.1960 0.6105 0.066 Uiso 0.70 1 calc PR B 1
C16A C 0.4105(13) 0.1409(8) 0.4862(5) 0.061(2) Uiso 0.30 1 d P B 2
H16D H 0.3973 0.1645 0.4379 0.092 Uiso 0.30 1 calc PR B 2
H16F H 0.4053 0.0603 0.4886 0.092 Uiso 0.30 1 calc PR B 2
H16E H 0.5338 0.1666 0.5051 0.092 Uiso 0.30 1 calc PR B 2
H1 H 0.235(6) 0.649(4) 0.418(2) 0.115(14) Uiso 1 1 d . . .
H1A H 0.123(4) 0.380(2) 0.3192(13) 0.047(7) Uiso 1 1 d . . .
H2 H 0.268(6) 0.712(4) 0.556(2) 0.118(14) Uiso 1 1 d . . .
H3A H 0.301(3) 0.3641(18) 0.6141(12) 0.033(5) Uiso 1 1 d . . .
H5B H 0.191(3) 0.3032(18) 0.4101(11) 0.033(5) Uiso 1 1 d . . .
H8A H -0.014(4) 0.459(2) 0.2268(13) 0.050(7) Uiso 1 1 d . . .
H8B H 0.106(4) 0.563(3) 0.2410(16) 0.066(8) Uiso 1 1 d . . .
H9A H 0.287(3) 0.3701(17) 0.1979(10) 0.024(5) Uiso 1 1 d . . .
H9B H 0.228(3) 0.464(2) 0.1449(13) 0.045(6) Uiso 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.350(2) . ?
O1 H1 1.15(5) . ?
O2 C7 1.253(2) . ?
O2 H1 1.33(5) . ?
O3 H3 0.8400 . ?
O3 C9 1.426(3) . ?
O4 C10 1.238(3) . ?
O5A H5A 0.8400 . ?
O5A C12A 1.552(14) . ?
O5 H5 0.8400 . ?
O5 C12 1.411(4) . ?
N1 C7 1.328(3) . ?
N1 C8 1.462(2) . ?
N1 H1A 0.83(3) . ?
N2 C10 1.347(3) . ?
N2 C11 1.438(3) . ?
N2 C11A 1.619(8) . ?
N2 H2 1.14(4) . ?
C1 C2 1.409(2) . ?
C1 C6 1.408(2) . ?
C2 C3 1.395(2) . ?
C2 C10 1.491(2) . ?
C3 C4 1.398(2) . ?
C3 H3A 0.97(2) . ?
C4 C5 1.387(2) . ?
C4 C13 1.531(2) . ?
C5 C6 1.402(2) . ?
C5 H5B 0.98(2) . ?
C6 C7 1.491(2) . ?
C8 C9 1.496(3) . ?
C8 H8A 0.94(3) . ?
C8 H8B 0.94(3) . ?
C9 H9A 0.95(2) . ?
C9 H9B 1.01(3) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 C12 1.537(4) . ?
C11A H11D 0.9900 . ?
C11A H11C 0.9900 . ?
C11A C12A 1.385(15) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C12A H12D 0.9900 . ?
C12A H12C 0.9900 . ?
C13 C14 1.518(3) . ?
C13 C14A 1.525(8) . ?
C13 C15 1.550(3) . ?
C13 C15A 1.475(10) . ?
C13 C16 1.553(3) . ?
C13 C16A 1.511(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15A H15F 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15D 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16B 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16F 0.9800 . ?
C16A H16E 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
O1 C1 C2 120.45(16) . . ?
O1 C1 C6 120.25(16) . . ?
O2 C7 N1 120.89(17) . . ?
O2 C7 C6 120.35(18) . . ?
O3 C9 C8 112.43(19) . . ?
O3 C9 H9A 108.2(12) . . ?
O3 C9 H9B 105.7(14) . . ?
O4 C10 N2 122.29(18) . . ?
O4 C10 C2 119.61(18) . . ?
O5A C12A H12D 109.7 . . ?
O5A C12A H12C 109.7 . . ?
O5 C12 C11 113.5(2) . . ?
O5 C12 H12B 108.9 . . ?
O5 C12 H12A 108.9 . . ?
N1 C7 C6 118.76(16) . . ?
N1 C8 C9 111.53(18) . . ?
N1 C8 H8A 106.7(16) . . ?
N1 C8 H8B 108.6(19) . . ?
N2 C10 C2 118.09(18) . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 C12 112.1(2) . . ?
N2 C11A H11D 111.1 . . ?
N2 C11A H11C 111.1 . . ?
C1 O1 H1 97(2) . . ?
C1 C2 C10 124.06(16) . . ?
C1 C6 C7 117.81(16) . . ?
C2 C3 C4 123.08(16) . . ?
C2 C3 H3A 116.2(13) . . ?
C3 C2 C1 118.88(15) . . ?
C3 C2 C10 117.05(16) . . ?
C3 C4 C13 120.70(15) . . ?
C4 C3 H3A 120.7(13) . . ?
C4 C5 C6 122.47(15) . . ?
C4 C5 H5B 117.5(13) . . ?
C4 C13 C15 110.12(16) . . ?
C4 C13 C16 110.88(16) . . ?
C5 C4 C3 116.86(16) . . ?
C5 C4 C13 122.44(15) . . ?
C5 C6 C1 119.41(15) . . ?
C5 C6 C7 122.77(16) . . ?
C6 C1 C2 119.30(16) . . ?
C6 C5 H5B 120.1(13) . . ?
C7 O2 H1 98.7(19) . . ?
C7 N1 C8 122.42(19) . . ?
C7 N1 H1A 121.2(18) . . ?
C8 N1 H1A 116.4(18) . . ?
C8 C9 H9A 112.8(12) . . ?
C8 C9 H9B 109.8(14) . . ?
C9 O3 H3 109.5 . . ?
C9 C8 H8A 112.1(16) . . ?
C9 C8 H8B 108.1(19) . . ?
C10 N2 C11 126.6(2) . . ?
C10 N2 C11A 105.5(4) . . ?
C10 N2 H2 114(2) . . ?
C11 N2 C11A 21.4(3) . . ?
C11 N2 H2 118(2) . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
H11B C11 H11A 107.9 . . ?
C11A N2 H2 140(2) . . ?
C11A C12A O5A 109.8(10) . . ?
C11A C12A H12D 109.7 . . ?
C11A C12A H12C 109.7 . . ?
H11D C11A H11C 109.0 . . ?
C12 C11 H11B 109.2 . . ?
C12 C11 H11A 109.2 . . ?
H12B C12 H12A 107.7 . . ?
C12A O5A H5A 109.5 . . ?
C12A C11A N2 103.4(8) . . ?
C12A C11A H11D 111.1 . . ?
C12A C11A H11C 111.1 . . ?
H12D C12A H12C 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C13 C14A H14F 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15A H15F 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16C 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16F 109.5 . . ?
C13 C16A H16E 109.5 . . ?
C14 C13 C4 113.91(16) . . ?
C14 C13 C14A 57.0(3) . . ?
C14 C13 C15 108.0(2) . . ?
C14 C13 C16 107.4(2) . . ?
C14A C13 C4 108.4(3) . . ?
C14A C13 C15 56.6(3) . . ?
C14A C13 C16 140.6(3) . . ?
H14F C14A H14D 109.5 . . ?
H14F C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C15 C13 C16 106.1(2) . . ?
C15A C13 C4 112.4(4) . . ?
C15A C13 C14 133.6(5) . . ?
C15A C13 C14A 109.0(5) . . ?
C15A C13 C15 55.9(4) . . ?
C15A C13 C16 52.5(4) . . ?
C15A C13 C16A 111.5(6) . . ?
H15F C15A H15E 109.5 . . ?
H15F C15A H15D 109.5 . . ?
H15E C15A H15D 109.5 . . ?
C16A C13 C4 106.4(4) . . ?
C16A C13 C14 52.5(4) . . ?
C16A C13 C14A 108.9(5) . . ?
C16A C13 C15 143.4(4) . . ?
C16A C13 C16 61.9(4) . . ?
H16D C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16F C16A H16E 109.5 . . ?
H8A C8 H8B 110(2) . . ?
H9A C9 H9B 107.5(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 1.15(5) 1.33(5) 2.449(2) 163(4) .
O3 H3 O4 0.84 1.85 2.673(2) 164.5 3_666
O5 H5 O3 0.84 1.95 2.780(3) 168.9 4_576
N1 H1A O5A 0.83(3) 2.30(3) 3.087(8) 158(2) 3_566
N1 H1A O5 0.83(3) 2.04(3) 2.809(3) 154(2) 3_566
N2 H2 O1 1.14(4) 1.69(4) 2.637(2) 137(4) .
####################################################################### 
# 
# 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_[1O][NBu4]_DBL2_SHELX
_database_code_depnum_ccdc_archive 'CCDC 829302'
_audit_update_record             
;
2011-06-10 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
#TrackingRef '5799_web_deposit_cif_file_0_DmitryYufit_
#1307701936.2forAngewandte.cif'



_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C32 H59 N3 O5, 0.5 C H2 Cl2'
_chemical_formula_sum            'C32.50 H60 Cl N3 O5'
_chemical_formula_weight         608.29
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        
;
5-(tert-butyl)-N,N-bis(2-hydroxyethyl)-2-hydroxyisophtalamide terabutyl ammonium
dichloromethane semi-solvate
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6006(6)
_cell_length_b                   12.5488(3)
_cell_length_c                   27.2830(7)
_cell_measurement_reflns_used    19799
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.4947
_cell_measurement_theta_min      1.2656
_cell_volume                     7047.0(3)
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_F_000             2664
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_special_details           ?
_diffrn_ambient_temperature      120
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            70244
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9056
_reflns_number_total             16157
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'

_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.059
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0786
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         16157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1778
_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0600P)²+5.3000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
O1 O 0.36931(9) 0.62537(13) 0.14341(6) 0.0241(4) Uani 1 1 d . . .
O2 O 0.50650(10) 0.70391(14) 0.04000(7) 0.0317(5) Uani 1 1 d . . .
O3 O 0.42565(10) 0.38257(17) 0.03269(8) 0.0337(5) Uani 1 1 d . . .
O4 O 0.26220(10) 0.86938(15) 0.20727(7) 0.0349(5) Uani 1 1 d . . .
O5 O 0.31211(10) 0.55188(17) 0.28732(8) 0.0347(5) Uani 1 1 d . . .
N1 N 0.46599(12) 0.57614(18) 0.08904(9) 0.0255(5) Uani 1 1 d . . .
N2 N 0.28010(11) 0.69140(19) 0.20183(8) 0.0252(5) Uani 1 1 d . . .
C1 C 0.37614(13) 0.7244(2) 0.12921(9) 0.0219(6) Uani 1 1 d . . .
C2 C 0.42203(12) 0.7535(2) 0.09330(9) 0.0204(6) Uani 1 1 d . . .
C3 C 0.42649(13) 0.8592(2) 0.07743(9) 0.0231(6) Uani 1 1 d . . .
H3A H 0.4563 0.8754 0.0539 0.028 Uiso 1 1 calc R . .
C4 C 0.38847(13) 0.9411(2) 0.09523(10) 0.0246(6) Uani 1 1 d . . .
C5 C 0.34554(13) 0.9126(2) 0.13132(10) 0.0244(6) Uani 1 1 d . . .
H5A H 0.3203 0.9660 0.1445 0.029 Uiso 1 1 calc R . .
C6 C 0.33826(12) 0.8094(2) 0.14869(9) 0.0221(6) Uani 1 1 d . . .
C7 C 0.46810(13) 0.6758(2) 0.07174(9) 0.0224(6) Uani 1 1 d . . .
C8 C 0.50898(13) 0.4898(2) 0.07566(10) 0.0274(6) Uani 1 1 d . . .
H8B H 0.5443 0.4838 0.1001 0.033 Uiso 1 1 calc R . .
H8A H 0.5275 0.5058 0.0444 0.033 Uiso 1 1 calc R . .
C9 C 0.47271(14) 0.3849(2) 0.07200(10) 0.0294(7) Uani 1 1 d . . .
H9B H 0.5036 0.3278 0.0677 0.035 Uiso 1 1 calc R . .
H9A H 0.4514 0.3723 0.1025 0.035 Uiso 1 1 calc R . .
C10 C 0.29049(13) 0.7926(2) 0.18816(9) 0.0250(6) Uani 1 1 d . . .
C11 C 0.23560(13) 0.6617(2) 0.23924(10) 0.0287(6) Uani 1 1 d . . .
H11C H 0.2118 0.5987 0.2285 0.034 Uiso 1 1 calc R . .
H11D H 0.2044 0.7188 0.2428 0.034 Uiso 1 1 calc R . .
C12 C 0.26856(14) 0.6394(2) 0.28862(10) 0.0302(7) Uani 1 1 d . . .
H12E H 0.2923 0.7024 0.2996 0.036 Uiso 1 1 calc R . .
H12D H 0.2357 0.6246 0.3122 0.036 Uiso 1 1 calc R . .
C13 C 0.39229(14) 1.0570(2) 0.07776(10) 0.0285(6) Uani 1 1 d . . .
C14 C 0.44352(17) 1.0725(2) 0.03965(12) 0.0455(9) Uani 1 1 d . . .
H14D H 0.4856 1.0549 0.0539 0.068 Uiso 1 1 calc R . .
H14E H 0.4434 1.1455 0.0291 0.068 Uiso 1 1 calc R . .
H14C H 0.4339 1.0270 0.0120 0.068 Uiso 1 1 calc R . .
C15 C 0.40910(17) 1.1299(2) 0.12196(12) 0.0435(8) Uani 1 1 d . . .
H15C H 0.3775 1.1203 0.1465 0.065 Uiso 1 1 calc R . .
H15E H 0.4089 1.2029 0.1114 0.065 Uiso 1 1 calc R . .
H15D H 0.4514 1.1119 0.1355 0.065 Uiso 1 1 calc R . .
C16 C 0.32600(15) 1.0907(2) 0.05467(13) 0.0448(8) Uani 1 1 d . . .
H16D H 0.3152 1.0459 0.0270 0.067 Uiso 1 1 calc R . .
H16F H 0.3281 1.1635 0.0441 0.067 Uiso 1 1 calc R . .
H16E H 0.2933 1.0836 0.0785 0.067 Uiso 1 1 calc R . .
H1 H 0.4419(15) 0.568(2) 0.1098(11) 0.035(10) Uiso 1 1 d . . .
H2 H 0.3040(14) 0.643(2) 0.1892(10) 0.029(8) Uiso 1 1 d . . .
H3 H 0.4434(16) 0.361(3) 0.0099(12) 0.043(11) Uiso 1 1 d . . .
H5 H 0.2900(16) 0.495(3) 0.2889(12) 0.049(11) Uiso 1 1 d . . .
O21 O 0.65105(10) 0.94170(15) 0.34524(7) 0.0340(5) Uani 1 1 d . . .
O22 O 0.74796(11) 0.68417(17) 0.28319(8) 0.0434(6) Uani 1 1 d . . .
O23 O 0.82020(12) 1.04219(18) 0.27652(8) 0.0427(6) Uani 1 1 d . . .
O24 O 0.52653(10) 0.88307(15) 0.45971(7) 0.0343(5) Uani 1 1 d . . .
O25 O 0.59629(11) 1.11021(18) 0.50753(9) 0.0366(6) Uani 1 1 d . . .
N21 N 0.72977(13) 0.8635(2) 0.28276(9) 0.0396(7) Uani 1 1 d . . .
N22 N 0.57005(12) 1.00722(19) 0.41060(9) 0.0293(6) Uani 1 1 d . . .
C21 C 0.64639(13) 0.8465(2) 0.36392(9) 0.0237(6) Uani 1 1 d . . .
C22 C 0.68124(13) 0.7565(2) 0.34526(10) 0.0258(6) Uani 1 1 d . . .
C23 C 0.67634(13) 0.6566(2) 0.36698(10) 0.0277(6) Uani 1 1 d . . .
H23C H 0.7001 0.6006 0.3544 0.033 Uiso 1 1 calc R . .
C24 C 0.63735(13) 0.6360(2) 0.40700(10) 0.0273(6) Uani 1 1 d . . .
C25 C 0.60287(13) 0.7224(2) 0.42415(9) 0.0252(6) Uani 1 1 d . . .
H25C H 0.5762 0.7116 0.4504 0.030 Uiso 1 1 calc R . .
C26 C 0.60603(13) 0.8246(2) 0.40429(9) 0.0231(6) Uani 1 1 d . . .
C27 C 0.72273(14) 0.7653(2) 0.30162(11) 0.0327(7) Uani 1 1 d . . .
C28 C 0.76603(16) 0.8889(3) 0.23943(11) 0.0436(8) Uani 1 1 d . . .
H28E H 0.7397 0.9343 0.2178 0.052 Uiso 1 1 calc R . .
H28D H 0.7748 0.8236 0.2219 0.052 Uiso 1 1 calc R . .
C29 C 0.82853(16) 0.9436(3) 0.25215(12) 0.0434(8) Uani 1 1 d . . .
H29D H 0.8553 0.8972 0.2730 0.052 Uiso 1 1 calc R . .
H29C H 0.8514 0.9561 0.2223 0.052 Uiso 1 1 calc R . .
C30 C 0.56415(13) 0.9078(2) 0.42719(9) 0.0247(6) Uani 1 1 d . . .
C31 C 0.53462(14) 1.0985(2) 0.42905(10) 0.0310(7) Uani 1 1 d . . .
H31C H 0.4968 1.0732 0.4456 0.037 Uiso 1 1 calc R . .
H31D H 0.5196 1.1423 0.4016 0.037 Uiso 1 1 calc R . .
C32 C 0.57578(15) 1.1660(2) 0.46433(11) 0.0351(7) Uani 1 1 d . . .
H32D H 0.6138 1.1907 0.4478 0.042 Uiso 1 1 calc R . .
H32E H 0.5510 1.2281 0.4735 0.042 Uiso 1 1 calc R . .
C33 C 0.63495(16) 0.5247(2) 0.43064(10) 0.0361(7) Uani 1 1 d . . .
C34 C 0.6272(2) 0.4375(2) 0.39098(12) 0.0526(10) Uani 1 1 d . . .
H34D H 0.6235 0.3692 0.4064 0.079 Uiso 1 1 calc R . .
H34E H 0.6645 0.4379 0.3710 0.079 Uiso 1 1 calc R . .
H34C H 0.5888 0.4513 0.3708 0.079 Uiso 1 1 calc R . .
C35 C 0.69786(18) 0.5056(3) 0.46103(14) 0.0591(11) Uani 1 1 d . . .
H35C H 0.6976 0.4349 0.4744 0.089 Uiso 1 1 calc R . .
H35E H 0.7012 0.5565 0.4873 0.089 Uiso 1 1 calc R . .
H35D H 0.7343 0.5134 0.4405 0.089 Uiso 1 1 calc R . .
C36 C 0.57722(16) 0.5127(3) 0.46393(12) 0.0434(8) Uani 1 1 d . . .
H36D H 0.5377 0.5295 0.4457 0.065 Uiso 1 1 calc R . .
H36F H 0.5825 0.5605 0.4913 0.065 Uiso 1 1 calc R . .
H36E H 0.5753 0.4407 0.4757 0.065 Uiso 1 1 calc R . .
H21 H 0.7083(18) 0.916(3) 0.2998(13) 0.068(12) Uiso 1 1 d . . .
H22 H 0.5946(15) 1.012(2) 0.3885(11) 0.032(9) Uiso 1 1 d . . .
H23 H 0.7964(18) 1.083(3) 0.2569(14) 0.064(13) Uiso 1 1 d . . .
H25 H 0.5676(15) 1.101(3) 0.5198(12) 0.029(11) Uiso 1 1 d . . .
N1S N 0.49218(11) 0.68651(18) 0.26801(8) 0.0268(5) Uani 1 1 d . . .
C1S C 0.46366(14) 0.5926(2) 0.23885(10) 0.0295(7) Uani 1 1 d . . .
H1SA H 0.4247 0.5689 0.2545 0.035 Uiso 1 1 calc R . .
H1SB H 0.4507 0.6174 0.2062 0.035 Uiso 1 1 calc R . .
C2S C 0.50845(15) 0.4975(2) 0.23386(12) 0.0377(7) Uani 1 1 d . . .
H2SB H 0.5277 0.4793 0.2658 0.045 Uiso 1 1 calc R . .
H2SA H 0.5433 0.5162 0.2126 0.045 Uiso 1 1 calc R . .
C3S C 0.47149(16) 0.4009(2) 0.21252(12) 0.0410(8) Uani 1 1 d . . .
H3SA H 0.4441 0.4242 0.1848 0.049 Uiso 1 1 calc R . .
H3SB H 0.5027 0.3504 0.2004 0.049 Uiso 1 1 calc R . .
C4S C 0.42978(17) 0.3448(3) 0.24861(14) 0.0538(10) Uani 1 1 d . . .
H4SA H 0.4101 0.2832 0.2333 0.081 Uiso 1 1 calc R . .
H4SB H 0.3965 0.3924 0.2589 0.081 Uiso 1 1 calc R . .
H4SC H 0.4562 0.3230 0.2766 0.081 Uiso 1 1 calc R . .
C5S C 0.50985(14) 0.6545(2) 0.32072(10) 0.0305(7) Uani 1 1 d . . .
H5SB H 0.5287 0.7160 0.3375 0.037 Uiso 1 1 calc R . .
H5SA H 0.5433 0.6001 0.3201 0.037 Uiso 1 1 calc R . .
C6S C 0.45488(15) 0.6124(2) 0.35114(10) 0.0334(7) Uani 1 1 d . . .
H6SB H 0.4716 0.5536 0.3710 0.040 Uiso 1 1 calc R . .
H6SA H 0.4212 0.5841 0.3289 0.040 Uiso 1 1 calc R . .
C7S C 0.42354(15) 0.6932(3) 0.38512(11) 0.0398(8) Uani 1 1 d . . .
H7SB H 0.4570 0.7258 0.4062 0.048 Uiso 1 1 calc R . .
H7SA H 0.4028 0.7490 0.3655 0.048 Uiso 1 1 calc R . .
C8S C 0.37322(16) 0.6408(3) 0.41674(11) 0.0447(8) Uani 1 1 d . . .
H8SA H 0.3385 0.6127 0.3961 0.067 Uiso 1 1 calc R . .
H8SC H 0.3563 0.6927 0.4387 0.067 Uiso 1 1 calc R . .
H8SB H 0.3933 0.5839 0.4354 0.067 Uiso 1 1 calc R . .
C9S C 0.44037(14) 0.7730(2) 0.26668(10) 0.0311(7) Uani 1 1 d . . .
H9SA H 0.4275 0.7872 0.2327 0.037 Uiso 1 1 calc R . .
H9SB H 0.4025 0.7460 0.2826 0.037 Uiso 1 1 calc R . .
C10S C 0.46063(14) 0.8775(2) 0.29096(11) 0.0334(7) Uani 1 1 d . . .
H10B H 0.4771 0.8639 0.3242 0.040 Uiso 1 1 calc R . .
H10A H 0.4952 0.9098 0.2730 0.040 Uiso 1 1 calc R . .
C11S C 0.40345(17) 0.9531(3) 0.29197(14) 0.0556(10) Uani 1 1 d . . .
H11A H 0.3665 0.9159 0.3047 0.067 Uiso 1 1 calc R . .
H11B H 0.3918 0.9754 0.2587 0.067 Uiso 1 1 calc R . .
C12S C 0.41797(17) 1.0515(3) 0.32339(14) 0.0566(10) Uani 1 1 d . . .
H12C H 0.4530 1.0908 0.3099 0.085 Uiso 1 1 calc R . .
H12B H 0.4301 1.0299 0.3563 0.085 Uiso 1 1 calc R . .
H12A H 0.3800 1.0958 0.3238 0.085 Uiso 1 1 calc R . .
C13S C 0.55421(13) 0.7263(2) 0.24578(10) 0.0287(6) Uani 1 1 d . . .
H13A H 0.5720 0.7832 0.2664 0.034 Uiso 1 1 calc R . .
H13B H 0.5856 0.6686 0.2467 0.034 Uiso 1 1 calc R . .
C14S C 0.54719(15) 0.7673(2) 0.19337(10) 0.0343(7) Uani 1 1 d . . .
H14A H 0.5354 0.7090 0.1715 0.041 Uiso 1 1 calc R . .
H14B H 0.5129 0.8202 0.1910 0.041 Uiso 1 1 calc R . .
C15S C 0.61042(15) 0.8165(3) 0.17810(11) 0.0380(7) Uani 1 1 d . . .
H15A H 0.6442 0.7625 0.1797 0.046 Uiso 1 1 calc R . .
H15B H 0.6229 0.8725 0.2011 0.046 Uiso 1 1 calc R . .
C16S C 0.60594(18) 0.8629(3) 0.12655(12) 0.0505(9) Uani 1 1 d . . .
H16A H 0.5953 0.8073 0.1034 0.076 Uiso 1 1 calc R . .
H16C H 0.6469 0.8940 0.1190 0.076 Uiso 1 1 calc R . .
H16B H 0.5728 0.9167 0.1247 0.076 Uiso 1 1 calc R . .
N2S N 0.24016(10) 0.06231(17) 0.48855(8) 0.0243(5) Uani 1 1 d . . .
C21S C 0.21749(14) -0.0043(2) 0.44406(10) 0.0288(7) Uani 1 1 d . . .
H21B H 0.1789 -0.0435 0.4524 0.035 Uiso 1 1 calc R . .
H21A H 0.2052 0.0438 0.4174 0.035 Uiso 1 1 calc R . .
C22S C 0.26697(16) -0.0827(3) 0.42586(12) 0.0461(9) Uani 1 1 d . . .
H22A H 0.3038 -0.0439 0.4138 0.055 Uiso 1 1 calc R . .
H22B H 0.2826 -0.1272 0.4529 0.055 Uiso 1 1 calc R . .
C23S C 0.23823(17) -0.1526(3) 0.38536(12) 0.0449(8) Uani 1 1 d . . .
H23B H 0.2701 -0.2064 0.3778 0.054 Uiso 1 1 calc R . .
H23A H 0.2008 -0.1892 0.3978 0.054 Uiso 1 1 calc R . .
C24S C 0.2177(2) -0.0982(3) 0.33920(13) 0.0663(12) Uani 1 1 d . . .
H24A H 0.2058 -0.1503 0.3147 0.100 Uiso 1 1 calc R . .
H24C H 0.2529 -0.0556 0.3280 0.100 Uiso 1 1 calc R . .
H24B H 0.1811 -0.0532 0.3449 0.100 Uiso 1 1 calc R . .
C25S C 0.25415(14) -0.0081(2) 0.53310(10) 0.0305(7) Uani 1 1 d . . .
H25B H 0.2688 0.0366 0.5604 0.037 Uiso 1 1 calc R . .
H25A H 0.2894 -0.0562 0.5260 0.037 Uiso 1 1 calc R . .
C26S C 0.19621(16) -0.0740(3) 0.54880(12) 0.0441(8) Uani 1 1 d . . .
H26B H 0.1566 -0.0334 0.5425 0.053 Uiso 1 1 calc R . .
H26A H 0.1933 -0.1383 0.5291 0.053 Uiso 1 1 calc R . .
C27S C 0.20149(19) -0.1043(3) 0.60282(14) 0.0628(11) Uani 1 1 d . . .
H27B H 0.2056 -0.0396 0.6221 0.075 Uiso 1 1 calc R . .
H27A H 0.1615 -0.1391 0.6114 0.075 Uiso 1 1 calc R . .
C28S C 0.25585(19) -0.1745(4) 0.61644(17) 0.0779(14) Uani 1 1 d . . .
H28A H 0.2549 -0.2356 0.5953 0.117 Uiso 1 1 calc R . .
H28C H 0.2524 -0.1971 0.6498 0.117 Uiso 1 1 calc R . .
H28B H 0.2960 -0.1367 0.6131 0.117 Uiso 1 1 calc R . .
C29S C 0.30275(13) 0.1217(2) 0.47869(9) 0.0250(6) Uani 1 1 d . . .
H29B H 0.3150 0.1630 0.5077 0.030 Uiso 1 1 calc R . .
H29A H 0.3367 0.0694 0.4743 0.030 Uiso 1 1 calc R . .
C30S C 0.30101(14) 0.1960(2) 0.43476(10) 0.0332(7) Uani 1 1 d . . .
H30A H 0.2881 0.1564 0.4054 0.040 Uiso 1 1 calc R . .
H30B H 0.2690 0.2515 0.4394 0.040 Uiso 1 1 calc R . .
C31S C 0.36658(15) 0.2461(3) 0.42823(11) 0.0393(8) Uani 1 1 d . . .
H31A H 0.3978 0.1902 0.4223 0.047 Uiso 1 1 calc R . .
H31B H 0.3803 0.2816 0.4585 0.047 Uiso 1 1 calc R . .
C32S C 0.36787(19) 0.3259(3) 0.38660(13) 0.0546(10) Uani 1 1 d . . .
H32A H 0.3564 0.2908 0.3562 0.082 Uiso 1 1 calc R . .
H32C H 0.4107 0.3555 0.3851 0.082 Uiso 1 1 calc R . .
H32B H 0.3373 0.3819 0.3922 0.082 Uiso 1 1 calc R . .
C33S C 0.18553(13) 0.1408(2) 0.49796(10) 0.0298(7) Uani 1 1 d . . .
H33A H 0.1836 0.1925 0.4715 0.036 Uiso 1 1 calc R . .
H33B H 0.1447 0.1021 0.4967 0.036 Uiso 1 1 calc R . .
C34S C 0.19123(15) 0.2007(3) 0.54628(11) 0.0371(7) Uani 1 1 d . . .
H34A H 0.2341 0.2321 0.5502 0.045 Uiso 1 1 calc R . .
H34B H 0.1857 0.1514 0.5732 0.045 Uiso 1 1 calc R . .
C35S C 0.13978(15) 0.2882(3) 0.54771(12) 0.0419(8) Uani 1 1 d . . .
H35B H 0.1515 0.3456 0.5260 0.050 Uiso 1 1 calc R . .
H35A H 0.0983 0.2596 0.5357 0.050 Uiso 1 1 calc R . .
C36S C 0.13265(18) 0.3322(3) 0.59905(13) 0.0604(11) Uani 1 1 d . . .
H36A H 0.1017 0.3894 0.5980 0.091 Uiso 1 1 calc R . .
H36C H 0.1739 0.3583 0.6115 0.091 Uiso 1 1 calc R . .
H36B H 0.1179 0.2767 0.6201 0.091 Uiso 1 1 calc R . .
Cl1 Cl 0.59142(5) 0.21798(7) 0.30776(3) 0.0538(2) Uani 1 1 d . . .
Cl2 Cl 0.55301(5) 0.10159(8) 0.21855(3) 0.0618(3) Uani 1 1 d . . .
C1A C 0.61433(17) 0.1186(3) 0.26509(12) 0.0457(8) Uani 1 1 d . . .
H1AB H 0.6545 0.1394 0.2505 0.055 Uiso 1 1 calc R . .
H1AA H 0.6218 0.0516 0.2821 0.055 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
O1 C1 1.311(3) . ?
O2 C7 1.248(3) . ?
O3 C9 1.416(3) . ?
O3 H3 0.78(3) . ?
O4 C10 1.251(3) . ?
O5 C12 1.419(3) . ?
O5 H5 0.85(3) . ?
N1 C7 1.338(3) . ?
N1 C8 1.455(3) . ?
N1 H1 0.78(3) . ?
N2 C10 1.343(4) . ?
N2 C11 1.448(3) . ?
N2 H2 0.86(3) . ?
C1 C2 1.437(4) . ?
C1 C6 1.437(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.498(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.392(4) . ?
C4 C5 1.397(4) . ?
C4 C13 1.533(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.389(4) . ?
C6 C10 1.503(4) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 C9 1.514(4) . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C12 1.510(4) . ?
C12 H12E 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.524(4) . ?
C13 C15 1.542(4) . ?
C13 C16 1.539(4) . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15D 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16F 0.9600 . ?
C16 H16E 0.9600 . ?
O21 C21 1.303(3) . ?
O22 C27 1.257(3) . ?
O23 C29 1.418(4) . ?
O23 H23 0.87(4) . ?
O24 C30 1.241(3) . ?
O25 C32 1.420(4) . ?
O25 H25 0.70(3) . ?
N21 C27 1.346(4) . ?
N21 C28 1.460(4) . ?
N21 H21 0.93(4) . ?
N22 C30 1.335(4) . ?
N22 C31 1.459(4) . ?
N22 H22 0.81(3) . ?
C21 C22 1.443(4) . ?
C21 C26 1.434(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.498(4) . ?
C23 H23C 0.9300 . ?
C23 C24 1.406(4) . ?
C24 C25 1.388(4) . ?
C24 C33 1.541(4) . ?
C25 H25C 0.9300 . ?
C25 C26 1.395(4) . ?
C26 C30 1.506(4) . ?
C28 H28E 0.9700 . ?
C28 H28D 0.9700 . ?
C28 C29 1.488(4) . ?
C29 H29D 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 C32 1.515(4) . ?
C32 H32D 0.9700 . ?
C32 H32E 0.9700 . ?
C33 C34 1.542(4) . ?
C33 C35 1.528(4) . ?
C33 C36 1.533(4) . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35D 0.9600 . ?
C36 H36D 0.9600 . ?
C36 H36F 0.9600 . ?
C36 H36E 0.9600 . ?
N1S C1S 1.526(3) . ?
N1S C5S 1.523(3) . ?
N1S C9S 1.521(3) . ?
N1S C13S 1.521(4) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C1S C2S 1.517(4) . ?
C2S H2SB 0.9700 . ?
C2S H2SA 0.9700 . ?
C2S C3S 1.534(4) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.508(4) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C5S H5SB 0.9700 . ?
C5S H5SA 0.9700 . ?
C5S C6S 1.525(4) . ?
C6S H6SB 0.9700 . ?
C6S H6SA 0.9700 . ?
C6S C7S 1.534(4) . ?
C7S H7SB 0.9700 . ?
C7S H7SA 0.9700 . ?
C7S C8S 1.525(4) . ?
C8S H8SA 0.9600 . ?
C8S H8SC 0.9600 . ?
C8S H8SB 0.9600 . ?
C9S H9SA 0.9700 . ?
C9S H9SB 0.9700 . ?
C9S C10S 1.520(4) . ?
C10S H10B 0.9700 . ?
C10S H10A 0.9700 . ?
C10S C11S 1.514(4) . ?
C11S H11A 0.9700 . ?
C11S H11B 0.9700 . ?
C11S C12S 1.526(4) . ?
C12S H12C 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12A 0.9600 . ?
C13S H13A 0.9700 . ?
C13S H13B 0.9700 . ?
C13S C14S 1.521(4) . ?
C14S H14A 0.9700 . ?
C14S H14B 0.9700 . ?
C14S C15S 1.515(4) . ?
C15S H15A 0.9700 . ?
C15S H15B 0.9700 . ?
C15S C16S 1.521(4) . ?
C16S H16A 0.9600 . ?
C16S H16C 0.9600 . ?
C16S H16B 0.9600 . ?
N2S C21S 1.531(3) . ?
N2S C25S 1.521(3) . ?
N2S C29S 1.523(3) . ?
N2S C33S 1.525(3) . ?
C21S H21B 0.9700 . ?
C21S H21A 0.9700 . ?
C21S C22S 1.515(4) . ?
C22S H22A 0.9700 . ?
C22S H22B 0.9700 . ?
C22S C23S 1.512(4) . ?
C23S H23B 0.9700 . ?
C23S H23A 0.9700 . ?
C23S C24S 1.479(4) . ?
C24S H24A 0.9600 . ?
C24S H24C 0.9600 . ?
C24S H24B 0.9600 . ?
C25S H25B 0.9700 . ?
C25S H25A 0.9700 . ?
C25S C26S 1.528(4) . ?
C26S H26B 0.9700 . ?
C26S H26A 0.9700 . ?
C26S C27S 1.522(5) . ?
C27S H27B 0.9700 . ?
C27S H27A 0.9700 . ?
C27S C28S 1.460(5) . ?
C28S H28A 0.9600 . ?
C28S H28C 0.9600 . ?
C28S H28B 0.9600 . ?
C29S H29B 0.9700 . ?
C29S H29A 0.9700 . ?
C29S C30S 1.518(4) . ?
C30S H30A 0.9700 . ?
C30S H30B 0.9700 . ?
C30S C31S 1.507(4) . ?
C31S H31A 0.9700 . ?
C31S H31B 0.9700 . ?
C31S C32S 1.515(4) . ?
C32S H32A 0.9600 . ?
C32S H32C 0.9600 . ?
C32S H32B 0.9600 . ?
C33S H33A 0.9700 . ?
C33S H33B 0.9700 . ?
C33S C34S 1.518(4) . ?
C34S H34A 0.9700 . ?
C34S H34B 0.9700 . ?
C34S C35S 1.528(4) . ?
C35S H35B 0.9700 . ?
C35S H35A 0.9700 . ?
C35S C36S 1.519(4) . ?
C36S H36A 0.9600 . ?
C36S H36C 0.9600 . ?
C36S H36B 0.9600 . ?
Cl1 C1A 1.783(3) . ?
Cl2 C1A 1.767(3) . ?
C1A H1AB 0.9700 . ?
C1A H1AA 0.9700 . ?

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
O1 C1 C2 121.6(2) . . ?
O1 C1 C6 121.9(2) . . ?
O2 C7 N1 122.7(2) . . ?
O2 C7 C2 121.2(2) . . ?
O3 C9 C8 112.9(2) . . ?
O3 C9 H9B 109.0 . . ?
O3 C9 H9A 109.0 . . ?
O4 C10 N2 122.0(3) . . ?
O4 C10 C6 121.3(2) . . ?
O5 C12 C11 112.5(2) . . ?
O5 C12 H12E 109.1 . . ?
O5 C12 H12D 109.1 . . ?
N1 C7 C2 116.1(2) . . ?
N1 C8 H8B 109.4 . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 C9 111.1(2) . . ?
N2 C10 C6 116.6(2) . . ?
N2 C11 H11C 108.8 . . ?
N2 C11 H11D 108.8 . . ?
N2 C11 C12 113.7(2) . . ?
C1 C2 C7 123.2(2) . . ?
C1 C6 C10 122.8(2) . . ?
C2 C1 C6 116.5(2) . . ?
C2 C3 H3A 118.4 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C7 116.4(2) . . ?
C3 C4 C5 116.0(2) . . ?
C3 C4 C13 123.7(2) . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3A 118.4 . . ?
C4 C5 H5A 118.0 . . ?
C4 C13 C15 109.4(2) . . ?
C4 C13 C16 109.4(2) . . ?
C5 C4 C13 120.3(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C10 117.3(2) . . ?
C6 C5 C4 124.0(2) . . ?
C6 C5 H5A 118.0 . . ?
C7 N1 C8 125.3(3) . . ?
C7 N1 H1 115(2) . . ?
C8 N1 H1 120(2) . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
H8B C8 H8A 108.0 . . ?
C9 O3 H3 106(2) . . ?
C9 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
H9B C9 H9A 107.8 . . ?
C10 N2 C11 123.5(2) . . ?
C10 N2 H2 116.8(19) . . ?
C11 N2 H2 119.5(19) . . ?
C11 C12 H12E 109.1 . . ?
C11 C12 H12D 109.1 . . ?
H11C C11 H11D 107.7 . . ?
C12 O5 H5 108(2) . . ?
C12 C11 H11C 108.8 . . ?
C12 C11 H11D 108.8 . . ?
H12E C12 H12D 107.8 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C13 C15 H15E 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C16 H16D 109.5 . . ?
C13 C16 H16F 109.5 . . ?
C13 C16 H16E 109.5 . . ?
C14 C13 C4 112.3(2) . . ?
C14 C13 C15 108.5(2) . . ?
C14 C13 C16 108.3(3) . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14C 109.5 . . ?
H14E C14 H14C 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15C C15 H15D 109.5 . . ?
H15E C15 H15D 109.5 . . ?
C16 C13 C15 108.9(2) . . ?
H16D C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16F C16 H16E 109.5 . . ?
O21 C21 C22 122.3(2) . . ?
O21 C21 C26 122.0(2) . . ?
O22 C27 N21 122.4(3) . . ?
O22 C27 C22 121.2(3) . . ?
O23 C29 C28 113.1(3) . . ?
O23 C29 H29D 109.0 . . ?
O23 C29 H29C 109.0 . . ?
O24 C30 N22 123.0(3) . . ?
O24 C30 C26 120.6(2) . . ?
O25 C32 C31 113.1(2) . . ?
O25 C32 H32D 109.0 . . ?
O25 C32 H32E 109.0 . . ?
N21 C27 C22 116.4(3) . . ?
N21 C28 H28E 109.2 . . ?
N21 C28 H28D 109.2 . . ?
N21 C28 C29 112.3(3) . . ?
N22 C30 C26 116.4(2) . . ?
N22 C31 H31C 109.1 . . ?
N22 C31 H31D 109.1 . . ?
N22 C31 C32 112.5(2) . . ?
C21 C22 C27 122.1(3) . . ?
C21 C26 C30 123.1(2) . . ?
C22 C23 H23C 118.3 . . ?
C22 C23 C24 123.3(3) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 C27 117.3(3) . . ?
C23 C24 C33 121.4(3) . . ?
C24 C23 H23C 118.3 . . ?
C24 C25 H25C 118.2 . . ?
C24 C25 C26 123.7(3) . . ?
C24 C33 C34 110.7(2) . . ?
C25 C24 C23 115.8(3) . . ?
C25 C24 C33 122.8(3) . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 C30 116.1(2) . . ?
C26 C21 C22 115.7(2) . . ?
C26 C25 H25C 118.2 . . ?
C27 N21 C28 125.2(3) . . ?
C27 N21 H21 114(2) . . ?
C28 N21 H21 121(2) . . ?
C28 C29 H29D 109.0 . . ?
C28 C29 H29C 109.0 . . ?
H28E C28 H28D 107.9 . . ?
C29 O23 H23 107(2) . . ?
C29 C28 H28E 109.2 . . ?
C29 C28 H28D 109.2 . . ?
H29D C29 H29C 107.8 . . ?
C30 N22 C31 124.3(3) . . ?
C30 N22 H22 113(2) . . ?
C31 N22 H22 123(2) . . ?
C31 C32 H32D 109.0 . . ?
C31 C32 H32E 109.0 . . ?
H31C C31 H31D 107.8 . . ?
C32 O25 H25 105(3) . . ?
C32 C31 H31C 109.1 . . ?
C32 C31 H31D 109.1 . . ?
H32D C32 H32E 107.8 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C33 C35 H35C 109.5 . . ?
C33 C35 H35E 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C36 H36D 109.5 . . ?
C33 C36 H36F 109.5 . . ?
C33 C36 H36E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34C 109.5 . . ?
H34E C34 H34C 109.5 . . ?
C35 C33 C24 109.2(3) . . ?
C35 C33 C34 109.3(3) . . ?
C35 C33 C36 108.9(3) . . ?
H35C C35 H35E 109.5 . . ?
H35C C35 H35D 109.5 . . ?
H35E C35 H35D 109.5 . . ?
C36 C33 C24 112.1(2) . . ?
C36 C33 C34 106.6(3) . . ?
H36D C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36F C36 H36E 109.5 . . ?
N1S C1S H1SA 108.4 . . ?
N1S C1S H1SB 108.4 . . ?
N1S C5S H5SB 108.1 . . ?
N1S C5S H5SA 108.1 . . ?
N1S C5S C6S 116.8(2) . . ?
N1S C9S H9SA 108.5 . . ?
N1S C9S H9SB 108.5 . . ?
N1S C13S H13A 108.3 . . ?
N1S C13S H13B 108.3 . . ?
C1S C2S H2SB 109.4 . . ?
C1S C2S H2SA 109.4 . . ?
C1S C2S C3S 111.2(2) . . ?
H1SA C1S H1SB 107.5 . . ?
C2S C1S N1S 115.6(2) . . ?
C2S C1S H1SA 108.4 . . ?
C2S C1S H1SB 108.4 . . ?
C2S C3S H3SA 108.7 . . ?
C2S C3S H3SB 108.7 . . ?
H2SB C2S H2SA 108.0 . . ?
C3S C2S H2SB 109.4 . . ?
C3S C2S H2SA 109.4 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H3SA C3S H3SB 107.6 . . ?
C4S C3S C2S 114.1(3) . . ?
C4S C3S H3SA 108.7 . . ?
C4S C3S H3SB 108.7 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S N1S C1S 111.1(2) . . ?
C5S C6S H6SB 108.2 . . ?
C5S C6S H6SA 108.2 . . ?
C5S C6S C7S 116.2(2) . . ?
H5SB C5S H5SA 107.3 . . ?
C6S C5S H5SB 108.1 . . ?
C6S C5S H5SA 108.1 . . ?
C6S C7S H7SB 109.3 . . ?
C6S C7S H7SA 109.3 . . ?
H6SB C6S H6SA 107.4 . . ?
C7S C6S H6SB 108.2 . . ?
C7S C6S H6SA 108.2 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H7SB C7S H7SA 107.9 . . ?
C8S C7S C6S 111.7(3) . . ?
C8S C7S H7SB 109.3 . . ?
C8S C7S H7SA 109.3 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SC C8S H8SB 109.5 . . ?
C9S N1S C1S 106.49(19) . . ?
C9S N1S C5S 110.5(2) . . ?
C9S C10S H10B 109.6 . . ?
C9S C10S H10A 109.6 . . ?
H9SA C9S H9SB 107.5 . . ?
C10S C9S N1S 115.2(2) . . ?
C10S C9S H9SA 108.5 . . ?
C10S C9S H9SB 108.5 . . ?
C10S C11S H11A 109.1 . . ?
C10S C11S H11B 109.1 . . ?
C10S C11S C12S 112.5(3) . . ?
H10B C10S H10A 108.1 . . ?
C11S C10S C9S 110.4(2) . . ?
C11S C10S H10B 109.6 . . ?
C11S C10S H10A 109.6 . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12A 109.5 . . ?
H11A C11S H11B 107.8 . . ?
C12S C11S H11A 109.1 . . ?
C12S C11S H11B 109.1 . . ?
H12C C12S H12B 109.5 . . ?
H12C C12S H12A 109.5 . . ?
H12B C12S H12A 109.5 . . ?
C13S N1S C1S 111.0(2) . . ?
C13S N1S C5S 106.9(2) . . ?
C13S N1S C9S 110.9(2) . . ?
C13S C14S H14A 109.6 . . ?
C13S C14S H14B 109.6 . . ?
H13A C13S H13B 107.4 . . ?
C14S C13S N1S 115.9(2) . . ?
C14S C13S H13A 108.3 . . ?
C14S C13S H13B 108.3 . . ?
C14S C15S H15A 109.0 . . ?
C14S C15S H15B 109.0 . . ?
C14S C15S C16S 112.9(3) . . ?
H14A C14S H14B 108.1 . . ?
C15S C14S C13S 110.3(2) . . ?
C15S C14S H14A 109.6 . . ?
C15S C14S H14B 109.6 . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16C 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H15A C15S H15B 107.8 . . ?
C16S C15S H15A 109.0 . . ?
C16S C15S H15B 109.0 . . ?
H16A C16S H16C 109.5 . . ?
H16A C16S H16B 109.5 . . ?
H16C C16S H16B 109.5 . . ?
N2S C21S H21B 108.5 . . ?
N2S C21S H21A 108.5 . . ?
N2S C25S H25B 108.6 . . ?
N2S C25S H25A 108.6 . . ?
N2S C25S C26S 114.5(2) . . ?
N2S C29S H29B 108.1 . . ?
N2S C29S H29A 108.1 . . ?
N2S C33S H33A 108.3 . . ?
N2S C33S H33B 108.3 . . ?
C21S C22S H22A 109.3 . . ?
C21S C22S H22B 109.3 . . ?
H21B C21S H21A 107.5 . . ?
C22S C21S N2S 115.3(2) . . ?
C22S C21S H21B 108.5 . . ?
C22S C21S H21A 108.5 . . ?
C22S C23S H23B 108.2 . . ?
C22S C23S H23A 108.2 . . ?
H22A C22S H22B 108.0 . . ?
C23S C22S C21S 111.6(3) . . ?
C23S C22S H22A 109.3 . . ?
C23S C22S H22B 109.3 . . ?
C23S C24S H24A 109.5 . . ?
C23S C24S H24C 109.5 . . ?
C23S C24S H24B 109.5 . . ?
H23B C23S H23A 107.3 . . ?
C24S C23S C22S 116.4(3) . . ?
C24S C23S H23B 108.2 . . ?
C24S C23S H23A 108.2 . . ?
H24A C24S H24C 109.5 . . ?
H24A C24S H24B 109.5 . . ?
H24C C24S H24B 109.5 . . ?
C25S N2S C21S 111.0(2) . . ?
C25S N2S C29S 106.93(19) . . ?
C25S N2S C33S 111.0(2) . . ?
C25S C26S H26B 109.1 . . ?
C25S C26S H26A 109.1 . . ?
H25B C25S H25A 107.6 . . ?
C26S C25S H25B 108.6 . . ?
C26S C25S H25A 108.6 . . ?
C26S C27S H27B 108.5 . . ?
C26S C27S H27A 108.5 . . ?
H26B C26S H26A 107.9 . . ?
C27S C26S C25S 112.4(3) . . ?
C27S C26S H26B 109.1 . . ?
C27S C26S H26A 109.1 . . ?
C27S C28S H28A 109.5 . . ?
C27S C28S H28C 109.5 . . ?
C27S C28S H28B 109.5 . . ?
H27B C27S H27A 107.5 . . ?
C28S C27S C26S 114.9(4) . . ?
C28S C27S H27B 108.5 . . ?
C28S C27S H27A 108.5 . . ?
H28A C28S H28C 109.5 . . ?
H28A C28S H28B 109.5 . . ?
H28C C28S H28B 109.5 . . ?
C29S N2S C21S 111.1(2) . . ?
C29S N2S C33S 110.5(2) . . ?
C29S C30S H30A 109.5 . . ?
C29S C30S H30B 109.5 . . ?
H29B C29S H29A 107.3 . . ?
C30S C29S N2S 116.6(2) . . ?
C30S C29S H29B 108.1 . . ?
C30S C29S H29A 108.1 . . ?
C30S C31S H31A 108.7 . . ?
C30S C31S H31B 108.7 . . ?
C30S C31S C32S 114.1(3) . . ?
H30A C30S H30B 108.0 . . ?
C31S C30S C29S 110.9(2) . . ?
C31S C30S H30A 109.5 . . ?
C31S C30S H30B 109.5 . . ?
C31S C32S H32A 109.5 . . ?
C31S C32S H32C 109.5 . . ?
C31S C32S H32B 109.5 . . ?
H31A C31S H31B 107.6 . . ?
C32S C31S H31A 108.7 . . ?
C32S C31S H31B 108.7 . . ?
H32A C32S H32C 109.5 . . ?
H32A C32S H32B 109.5 . . ?
H32C C32S H32B 109.5 . . ?
C33S N2S C21S 106.44(19) . . ?
C33S C34S H34A 109.6 . . ?
C33S C34S H34B 109.6 . . ?
C33S C34S C35S 110.4(2) . . ?
H33A C33S H33B 107.4 . . ?
C34S C33S N2S 115.8(2) . . ?
C34S C33S H33A 108.3 . . ?
C34S C33S H33B 108.3 . . ?
C34S C35S H35B 109.2 . . ?
C34S C35S H35A 109.2 . . ?
H34A C34S H34B 108.1 . . ?
C35S C34S H34A 109.6 . . ?
C35S C34S H34B 109.6 . . ?
C35S C36S H36A 109.5 . . ?
C35S C36S H36C 109.5 . . ?
C35S C36S H36B 109.5 . . ?
H35B C35S H35A 107.9 . . ?
C36S C35S C34S 112.3(3) . . ?
C36S C35S H35B 109.2 . . ?
C36S C35S H35A 109.2 . . ?
H36A C36S H36C 109.5 . . ?
H36A C36S H36B 109.5 . . ?
H36C C36S H36B 109.5 . . ?
Cl1 C1A H1AB 109.5 . . ?
Cl1 C1A H1AA 109.5 . . ?
Cl2 C1A Cl1 110.68(18) . . ?
Cl2 C1A H1AB 109.5 . . ?
Cl2 C1A H1AA 109.5 . . ?
H1AB C1A H1AA 108.1 . . ?

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
O3 H3 O2 0.78(3) 1.92(3) 2.701(3) 173(3) 3_665
O5 H5 O4 0.85(3) 1.91(3) 2.762(3) 178(3) 2_545
N1 H1 O1 0.78(3) 1.93(3) 2.606(3) 146(3) .
N2 H2 O1 0.86(3) 1.89(3) 2.617(3) 142(3) .
O23 H23 O22 0.87(4) 1.89(4) 2.759(3) 173(4) 2_655
O25 H25 O24 0.70(3) 2.05(3) 2.719(3) 160(4) 3_676
N21 H21 O21 0.93(4) 1.78(4) 2.593(3) 145(3) .
N22 H22 O21 0.81(3) 1.91(3) 2.624(3) 148(3) .

####################################################################### 
# 
# 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_1Cu_dbl35
_database_code_depnum_ccdc_archive 'CCDC 995321'
_audit_update_record             
;
2014-04-03 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_audit_creation_date             2012-03-23
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled 2012.03.20 svn.r2253, GUI svn.r4124)
;



_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H48 Cu N4 O11, 0.5(H2 O)'
_chemical_formula_sum            'C32 H49 Cu N4 O11.50'
_chemical_formula_weight         737.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.9600(6)
_cell_length_b                   14.0920(6)
_cell_length_c                   18.3587(7)
_cell_angle_alpha                89.6370(10)
_cell_angle_beta                 83.2460(10)
_cell_angle_gamma                85.3260(10)
_cell_volume                     3574.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7925
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.23
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0482 before and 0.0274 after correction.
The Ratio of minimum to maximum transmission is 0.5104.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44469
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.12
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12575
_reflns_number_total             18926
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         18926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+2.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1682
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.14915(2) 0.42141(2) 0.404139(17) 0.02000(9) Uani 1 1 d . . .
O1 O 0.16275(14) 0.49013(14) 0.49152(10) 0.0224(4) Uani 1 1 d . . .
O1W O -0.00764(15) 0.42420(16) 0.41862(12) 0.0320(5) Uani 1 1 d . . .
H1WA H -0.0268 0.3669 0.4272 0.048 Uiso 1 1 d R . .
H1WB H -0.0323 0.4608 0.4559 0.048 Uiso 1 1 d R . .
O2 O 0.17934(15) 0.29979(14) 0.45443(11) 0.0264(4) Uani 1 1 d . . .
O3 O 0.0397(2) 0.1797(2) 0.57475(18) 0.0571(7) Uani 1 1 d . . .
H3 H -0.0004 0.1772 0.6110 0.086 Uiso 1 1 calc R . .
O4 O 0.28143(17) 0.69996(16) 0.60104(12) 0.0353(5) Uani 1 1 d . . .
O5 O 0.01338(18) 0.77083(18) 0.56029(17) 0.0477(7) Uani 1 1 d . . .
H5 H 0.0220 0.7164 0.5756 0.072 Uiso 1 1 calc R . .
O21 O 0.14628(14) 0.35150(14) 0.31473(10) 0.0225(4) Uani 1 1 d . . .
O22 O 0.17787(15) 0.53548(14) 0.34490(11) 0.0252(4) Uani 1 1 d . . .
O23 O 0.0748(4) 0.8208(4) 0.2987(3) 0.0753(14) Uiso 0.70 1 d P A 1
H23 H 0.1119 0.8293 0.3290 0.113 Uiso 0.70 1 calc PR A 1
O23A O 0.0961(8) 0.7707(7) 0.2000(6) 0.059(2) Uiso 0.30 1 d P B 2
H23A H 0.0887 0.8137 0.1704 0.088 Uiso 0.30 1 calc PR B 2
O24 O 0.25565(17) 0.10918(15) 0.19632(12) 0.0348(5) Uani 1 1 d . . .
O25 O 0.1022(3) -0.0086(3) 0.2006(2) 0.0400(9) Uiso 0.60 1 d P C 1
H25 H 0.1559 0.0113 0.1918 0.060 Uiso 0.60 1 calc PR C 1
O25A O 0.0004(4) -0.0147(4) 0.2637(3) 0.0383(13) Uiso 0.40 1 d P D 2
H25A H -0.0474 -0.0068 0.2942 0.058 Uiso 0.40 1 calc PR D 2
N1 N 0.24147(18) 0.20889(17) 0.54109(14) 0.0280(5) Uani 1 1 d . . .
H1 H 0.2774 0.2054 0.5762 0.034 Uiso 1 1 calc R . .
N2 N 0.20143(19) 0.67443(18) 0.50477(14) 0.0291(5) Uani 1 1 d . . .
H2 H 0.1823 0.6344 0.4756 0.035 Uiso 1 1 calc R . .
N21 N 0.2351(2) 0.61182(18) 0.24386(14) 0.0316(6) Uani 1 1 d . . .
H21 H 0.2620 0.6089 0.1992 0.038 Uiso 1 1 d R A .
N22 N 0.1626(2) 0.16276(18) 0.29868(14) 0.0300(6) Uani 1 1 d . A .
H22 H 0.1466 0.2092 0.3290 0.036 Uiso 1 1 calc R . .
C1 C 0.23887(19) 0.4677(2) 0.52714(14) 0.0209(5) Uani 1 1 d . . .
C2 C 0.2776(2) 0.3727(2) 0.53516(14) 0.0220(5) Uani 1 1 d . . .
C3 C 0.3614(2) 0.3531(2) 0.56854(15) 0.0238(6) Uani 1 1 d . . .
H3A H 0.3873 0.2903 0.5703 0.029 Uiso 1 1 calc R . .
C4 C 0.4079(2) 0.4238(2) 0.59940(15) 0.0238(6) Uani 1 1 d . . .
C5 C 0.3649(2) 0.5159(2) 0.59663(15) 0.0260(6) Uani 1 1 d . . .
H5A H 0.3918 0.5641 0.6197 0.031 Uiso 1 1 calc R . .
C6 C 0.2838(2) 0.5396(2) 0.56117(14) 0.0226(5) Uani 1 1 d . . .
C7 C 0.2293(2) 0.2924(2) 0.50743(15) 0.0224(5) Uani 1 1 d . . .
C8 C 0.1981(2) 0.1237(2) 0.52233(19) 0.0343(7) Uani 1 1 d . . .
H8A H 0.2460 0.0698 0.5213 0.041 Uiso 1 1 calc R . .
H8B H 0.1780 0.1308 0.4736 0.041 Uiso 1 1 calc R . .
C9 C 0.1112(3) 0.1041(2) 0.5765(2) 0.0414(8) Uani 1 1 d . . .
H9A H 0.0860 0.0451 0.5637 0.050 Uiso 1 1 calc R . .
H9B H 0.1304 0.0977 0.6256 0.050 Uiso 1 1 calc R . .
C10 C 0.5002(2) 0.4017(2) 0.63588(17) 0.0294(6) Uani 1 1 d . . .
C11 C 0.5665(2) 0.4832(3) 0.6234(2) 0.0415(8) Uani 1 1 d . . .
H11A H 0.5381 0.5379 0.6513 0.062 Uiso 1 1 calc R . .
H11B H 0.5744 0.4991 0.5722 0.062 Uiso 1 1 calc R . .
H11C H 0.6285 0.4637 0.6387 0.062 Uiso 1 1 calc R . .
C12 C 0.4716(3) 0.3892(3) 0.71837(18) 0.0386(8) Uani 1 1 d . . .
H12A H 0.4334 0.3357 0.7264 0.058 Uiso 1 1 calc R . .
H12B H 0.4347 0.4457 0.7379 0.058 Uiso 1 1 calc R . .
H12C H 0.5290 0.3785 0.7425 0.058 Uiso 1 1 calc R . .
C13 C 0.5568(3) 0.3103(3) 0.6055(2) 0.0462(9) Uani 1 1 d . . .
H13A H 0.5722 0.3159 0.5534 0.069 Uiso 1 1 calc R . .
H13B H 0.5183 0.2575 0.6162 0.069 Uiso 1 1 calc R . .
H13C H 0.6155 0.3002 0.6280 0.069 Uiso 1 1 calc R . .
C14 C 0.2540(2) 0.6431(2) 0.55761(16) 0.0261(6) Uani 1 1 d . . .
C15 C 0.1762(3) 0.7758(2) 0.4962(2) 0.0409(8) Uani 1 1 d . . .
H15A H 0.1514 0.7864 0.4494 0.049 Uiso 1 1 calc R . .
H15B H 0.2341 0.8095 0.4956 0.049 Uiso 1 1 calc R . .
C16 C 0.1014(3) 0.8160(3) 0.5566(3) 0.0488(10) Uani 1 1 d . . .
H16A H 0.1275 0.8083 0.6032 0.059 Uiso 1 1 calc R . .
H16B H 0.0881 0.8836 0.5485 0.059 Uiso 1 1 calc R . .
C21 C 0.22407(19) 0.35453(19) 0.26634(14) 0.0203(5) Uani 1 1 d . . .
C22 C 0.2655(2) 0.4410(2) 0.24623(14) 0.0230(5) Uani 1 1 d . . .
C23 C 0.3486(2) 0.4415(2) 0.19522(15) 0.0264(6) Uani 1 1 d . . .
H23B H 0.3743 0.4991 0.1830 0.032 Uiso 1 1 calc R . .
C24 C 0.3935(2) 0.3585(2) 0.16247(15) 0.0286(6) Uani 1 1 d . . .
C25 C 0.3507(2) 0.2746(2) 0.18005(16) 0.0288(6) Uani 1 1 d . . .
H25B H 0.3786 0.2186 0.1574 0.035 Uiso 1 1 calc R . .
C26 C 0.2677(2) 0.2703(2) 0.23001(15) 0.0255(6) Uani 1 1 d . . .
C32A C 0.5557(14) 0.4143(14) 0.1293(11) 0.046(4) Uiso 0.20 1 d P E 2
H32A H 0.5802 0.3869 0.1721 0.069 Uiso 0.20 1 calc PR E 2
H32B H 0.5269 0.4775 0.1404 0.069 Uiso 0.20 1 calc PR E 2
H32C H 0.6077 0.4168 0.0904 0.069 Uiso 0.20 1 calc PR E 2
C27 C 0.2222(2) 0.5312(2) 0.28106(15) 0.0227(5) Uani 1 1 d . . .
C33A C 0.4511(12) 0.3771(13) 0.0307(9) 0.032(3) Uiso 0.20 1 d P E 2
H33A H 0.4140 0.4376 0.0313 0.049 Uiso 0.20 1 calc PR E 2
H33B H 0.4117 0.3279 0.0190 0.049 Uiso 0.20 1 calc PR E 2
H33C H 0.5064 0.3779 -0.0056 0.049 Uiso 0.20 1 calc PR E 2
C28 C 0.2085(4) 0.7042(4) 0.2717(3) 0.0323(13) Uiso 0.70 1 d P A 1
H28A H 0.2506 0.7486 0.2465 0.039 Uiso 0.70 1 calc PR A 1
H28B H 0.2161 0.7057 0.3235 0.039 Uiso 0.70 1 calc PR A 1
C31A C 0.5374(13) 0.2480(12) 0.1004(10) 0.037(4) Uiso 0.20 1 d P E 2
H31A H 0.4995 0.2089 0.0744 0.055 Uiso 0.20 1 calc PR E 2
H31B H 0.5420 0.2225 0.1487 0.055 Uiso 0.20 1 calc PR E 2
H31C H 0.6011 0.2488 0.0743 0.055 Uiso 0.20 1 calc PR E 2
C28A C 0.1914(11) 0.7062(10) 0.2908(8) 0.034(3) Uiso 0.30 1 d P B 2
H28C H 0.1306 0.6930 0.3189 0.041 Uiso 0.30 1 calc PR B 2
H28D H 0.2359 0.7204 0.3253 0.041 Uiso 0.30 1 calc PR B 2
C29 C 0.1044(4) 0.7337(4) 0.2610(3) 0.0411(11) Uiso 0.70 1 d P A 1
H29A H 0.0985 0.7417 0.2092 0.049 Uiso 0.70 1 calc PR A 1
H29B H 0.0632 0.6848 0.2799 0.049 Uiso 0.70 1 calc PR A 1
C29A C 0.1747(12) 0.7908(12) 0.2439(9) 0.065(4) Uiso 0.30 1 d P B 2
H29C H 0.1560 0.8471 0.2740 0.078 Uiso 0.30 1 calc PR B 2
H29D H 0.2333 0.8015 0.2119 0.078 Uiso 0.30 1 calc PR B 2
C30 C 0.4851(2) 0.3577(3) 0.10715(17) 0.0344(7) Uani 1 1 d . E .
C31 C 0.5664(4) 0.2953(4) 0.1348(3) 0.0539(13) Uiso 0.80 1 d P E 1
H31D H 0.5479 0.2313 0.1405 0.081 Uiso 0.80 1 calc PR E 1
H31E H 0.5794 0.3190 0.1812 0.081 Uiso 0.80 1 calc PR E 1
H31F H 0.6235 0.2959 0.1002 0.081 Uiso 0.80 1 calc PR E 1
C32 C 0.5215(3) 0.4601(3) 0.0957(3) 0.0392(10) Uiso 0.80 1 d P E 1
H32D H 0.5367 0.4838 0.1415 0.059 Uiso 0.80 1 calc PR E 1
H32E H 0.4717 0.5020 0.0780 0.059 Uiso 0.80 1 calc PR E 1
H32F H 0.5783 0.4570 0.0605 0.059 Uiso 0.80 1 calc PR E 1
C33 C 0.4635(4) 0.3238(4) 0.0336(3) 0.0430(10) Uiso 0.80 1 d P E 1
H33D H 0.4111 0.3639 0.0177 0.065 Uiso 0.80 1 calc PR E 1
H33E H 0.4458 0.2594 0.0377 0.065 Uiso 0.80 1 calc PR E 1
H33F H 0.5200 0.3265 -0.0015 0.065 Uiso 0.80 1 calc PR E 1
C34 C 0.2277(2) 0.1752(2) 0.24103(16) 0.0270(6) Uani 1 1 d . A .
C35 C 0.1174(3) 0.0739(2) 0.3125(2) 0.0365(7) Uani 1 1 d . . .
H35A H 0.0832 0.0754 0.3617 0.044 Uiso 1 1 d R C .
H35B H 0.1673 0.0215 0.3099 0.044 Uiso 1 1 d R . .
C36A C 0.0507(7) 0.0404(7) 0.2625(5) 0.027(2) Uiso 0.40 1 d P C 1
H36A H 0.0074 -0.0018 0.2891 0.032 Uiso 0.40 1 calc PR C 1
H36B H 0.0116 0.0946 0.2460 0.032 Uiso 0.40 1 calc PR C 1
Cu2 Cu 0.84094(2) 0.07092(2) 0.099247(18) 0.02208(9) Uani 1 1 d . . .
O2W O 1.00084(16) 0.0453(2) 0.07708(13) 0.0425(6) Uani 1 1 d . . .
H2WA H 1.0163 0.0124 0.0376 0.064 Uiso 1 1 d R . .
H2WB H 1.0263 0.0988 0.0719 0.064 Uiso 1 1 d R . .
O6 O 1.0102(2) 0.3694(2) -0.0684(2) 0.0775(11) Uani 1 1 d . . .
H6 H 1.0054 0.3184 -0.0882 0.116 Uiso 1 1 calc R . .
O31 O 0.83698(15) 0.13573(14) 0.00734(11) 0.0257(4) Uani 1 1 d . . .
O32 O 0.81357(16) -0.04863(15) 0.05280(12) 0.0301(5) Uani 1 1 d . . .
O33 O 0.9517(2) -0.2310(2) -0.1033(2) 0.0697(9) Uani 1 1 d . . .
H33 H 0.9753 -0.2084 -0.0691 0.105 Uiso 1 1 calc R . .
O34 O 0.70321(17) 0.36892(16) -0.09413(12) 0.0351(5) Uani 1 1 d . . .
O41 O 0.83306(14) 0.00938(14) 0.19352(10) 0.0242(4) Uani 1 1 d . . .
O42 O 0.83150(16) 0.19547(15) 0.14776(11) 0.0290(5) Uani 1 1 d . . .
O43 O 0.98814(19) 0.32265(19) 0.23877(16) 0.0485(6) Uani 1 1 d . . .
H43 H 1.0335 0.3331 0.2614 0.073 Uiso 1 1 calc R . .
O44 O 0.67854(17) -0.18304(16) 0.32572(12) 0.0346(5) Uani 1 1 d . . .
O45 O 0.8235(4) -0.4108(4) 0.1593(3) 0.0717(13) Uiso 0.70 1 d P F 1
H45 H 0.8747 -0.4076 0.1328 0.107 Uiso 0.70 1 calc PR F 1
O45A O 0.9435(10) -0.2759(11) 0.2988(8) 0.091(4) Uiso 0.30 1 d P G 2
H45A H 0.9494 -0.2944 0.3406 0.136 Uiso 0.30 1 calc PR G 2
N31 N 0.77378(18) -0.13163(17) -0.04241(14) 0.0263(5) Uani 1 1 d . . .
H31 H 0.7488 -0.1298 -0.0831 0.032 Uiso 1 1 calc R . .
N32 N 0.8091(2) 0.32291(18) -0.01487(14) 0.0318(6) Uani 1 1 d . . .
H32 H 0.8312 0.2782 0.0123 0.038 Uiso 1 1 calc R . .
N41 N 0.78585(19) 0.29333(18) 0.24412(14) 0.0291(5) Uani 1 1 d . . .
H41 H 0.7571 0.2997 0.2881 0.035 Uiso 1 1 calc R . .
N42 N 0.7984(2) -0.1656(2) 0.23466(16) 0.0391(7) Uani 1 1 d . . .
H42 H 0.8290 -0.1264 0.2064 0.047 Uiso 1 1 d R F .
C41 C 0.7604(2) 0.1260(2) -0.02768(14) 0.0225(5) Uani 1 1 d . . .
C42 C 0.7254(2) 0.0357(2) -0.03645(15) 0.0231(5) Uani 1 1 d . . .
C43 C 0.6447(2) 0.0267(2) -0.07316(15) 0.0249(6) Uani 1 1 d . . .
H43A H 0.6217 -0.0331 -0.0762 0.030 Uiso 1 1 calc R . .
C44 C 0.5974(2) 0.1033(2) -0.10536(15) 0.0255(6) Uani 1 1 d . . .
C45 C 0.6342(2) 0.1911(2) -0.09872(15) 0.0265(6) Uani 1 1 d . . .
H45B H 0.6047 0.2436 -0.1208 0.032 Uiso 1 1 calc R . .
C46 C 0.7127(2) 0.2050(2) -0.06095(14) 0.0225(5) Uani 1 1 d . . .
C47 C 0.7742(2) -0.0501(2) -0.00549(15) 0.0233(6) Uani 1 1 d . . .
C48 C 0.8133(2) -0.2231(2) -0.0175(2) 0.0353(7) Uani 1 1 d . . .
H48A H 0.7603 -0.2596 0.0024 0.042 Uiso 1 1 calc R . .
H48B H 0.8520 -0.2126 0.0218 0.042 Uiso 1 1 calc R . .
C49 C 0.8739(3) -0.2798(3) -0.0764(2) 0.0490(9) Uani 1 1 d . . .
H49A H 0.8965 -0.3406 -0.0569 0.059 Uiso 1 1 calc R . .
H49B H 0.8356 -0.2918 -0.1156 0.059 Uiso 1 1 calc R . .
C50 C 0.5116(2) 0.0939(2) -0.14904(17) 0.0299(6) Uani 1 1 d . . .
C51 C 0.4241(2) 0.1594(3) -0.1159(2) 0.0445(9) Uani 1 1 d . . .
H51A H 0.4400 0.2244 -0.1194 0.067 Uiso 1 1 calc R . .
H51B H 0.4080 0.1432 -0.0653 0.067 Uiso 1 1 calc R . .
H51C H 0.3699 0.1514 -0.1423 0.067 Uiso 1 1 calc R . .
C52 C 0.5413(3) 0.1229(3) -0.22831(17) 0.0369(7) Uani 1 1 d . . .
H52A H 0.5963 0.0822 -0.2487 0.055 Uiso 1 1 calc R . .
H52B H 0.5577 0.1877 -0.2294 0.055 Uiso 1 1 calc R . .
H52C H 0.4884 0.1169 -0.2566 0.055 Uiso 1 1 calc R . .
C53 C 0.4816(3) -0.0082(3) -0.14788(19) 0.0388(8) Uani 1 1 d . . .
H53A H 0.4626 -0.0267 -0.0982 0.058 Uiso 1 1 calc R . .
H53B H 0.5351 -0.0504 -0.1688 0.058 Uiso 1 1 calc R . .
H53C H 0.4282 -0.0117 -0.1760 0.058 Uiso 1 1 calc R . .
C54 C 0.7419(2) 0.3046(2) -0.05788(15) 0.0277(6) Uani 1 1 d . . .
C55 C 0.8462(3) 0.4170(2) -0.0127(2) 0.0402(8) Uani 1 1 d . . .
H55A H 0.8711 0.4249 0.0338 0.048 Uiso 1 1 calc R . .
H55B H 0.7935 0.4655 -0.0159 0.048 Uiso 1 1 calc R . .
C56 C 0.9254(3) 0.4308(3) -0.0743(3) 0.0532(10) Uani 1 1 d . . .
H56A H 0.9017 0.4189 -0.1207 0.064 Uiso 1 1 calc R . .
H56B H 0.9418 0.4963 -0.0742 0.064 Uiso 1 1 calc R . .
C61 C 0.7579(2) 0.0393(2) 0.24036(14) 0.0223(5) Uani 1 1 d . . .
C62 C 0.7285(2) 0.1376(2) 0.25005(15) 0.0244(6) Uani 1 1 d . . .
C63 C 0.6446(2) 0.1679(2) 0.29580(15) 0.0262(6) Uani 1 1 d . . .
H63 H 0.6250 0.2326 0.2986 0.031 Uiso 1 1 calc R . .
C64 C 0.5892(2) 0.1048(2) 0.33728(16) 0.0282(6) Uani 1 1 d . . .
C65 C 0.6225(2) 0.0095(2) 0.33223(15) 0.0266(6) Uani 1 1 d . . .
H65 H 0.5891 -0.0338 0.3617 0.032 Uiso 1 1 calc R . .
C66 C 0.7036(2) -0.0249(2) 0.28505(15) 0.0242(6) Uani 1 1 d . . .
C67 C 0.7855(2) 0.2102(2) 0.21084(15) 0.0241(6) Uani 1 1 d . . .
C68 C 0.8319(3) 0.3745(2) 0.21069(19) 0.0359(7) Uani 1 1 d . . .
H68A H 0.7849 0.4294 0.2132 0.043 Uiso 1 1 calc R . .
H68B H 0.8529 0.3607 0.1593 0.043 Uiso 1 1 calc R . .
C69 C 0.9182(3) 0.3984(2) 0.2481(2) 0.0399(8) Uani 1 1 d . . .
H69A H 0.9440 0.4555 0.2268 0.048 Uiso 1 1 calc R . .
H69B H 0.8986 0.4099 0.2999 0.048 Uiso 1 1 calc R . .
C70 C 0.4977(2) 0.1383(2) 0.38780(17) 0.0336(7) Uani 1 1 d . . .
C71 C 0.4656(3) 0.2427(3) 0.3756(2) 0.0451(9) Uani 1 1 d . . .
H71A H 0.4557 0.2522 0.3251 0.068 Uiso 1 1 calc R . .
H71B H 0.5147 0.2819 0.3877 0.068 Uiso 1 1 calc R . .
H71C H 0.4063 0.2598 0.4063 0.068 Uiso 1 1 calc R . .
C72 C 0.5197(3) 0.1256(3) 0.46676(18) 0.0433(9) Uani 1 1 d . . .
H72A H 0.5675 0.1676 0.4765 0.065 Uiso 1 1 calc R . .
H72B H 0.5437 0.0609 0.4741 0.065 Uiso 1 1 calc R . .
H72C H 0.4616 0.1403 0.4995 0.065 Uiso 1 1 calc R . .
C73 C 0.4139(3) 0.0791(3) 0.3730(2) 0.0488(10) Uani 1 1 d . . .
H73A H 0.4315 0.0129 0.3813 0.073 Uiso 1 1 calc R . .
H73B H 0.4009 0.0879 0.3231 0.073 Uiso 1 1 calc R . .
H73C H 0.3570 0.0995 0.4055 0.073 Uiso 1 1 calc R . .
C74 C 0.7258(2) -0.1305(2) 0.28329(16) 0.0276(6) Uani 1 1 d . . .
C75 C 0.8352(5) -0.2684(4) 0.2301(3) 0.0397(14) Uiso 0.70 1 d P F 1
H75A H 0.8251 -0.2976 0.2781 0.048 Uiso 0.70 1 calc PR F 1
H75B H 0.9040 -0.2742 0.2135 0.048 Uiso 0.70 1 calc PR F 1
C75A C 0.8080(11) -0.2667(10) 0.2155(8) 0.040(3) Uiso 0.30 1 d P G 2
H75C H 0.8421 -0.2768 0.1667 0.048 Uiso 0.30 1 calc PR G 2
H75D H 0.7448 -0.2911 0.2171 0.048 Uiso 0.30 1 calc PR G 2
C76 C 0.7810(4) -0.3175(4) 0.1769(3) 0.0512(14) Uiso 0.70 1 d P F 1
H76A H 0.7144 -0.3210 0.1981 0.061 Uiso 0.70 1 calc PR F 1
H76B H 0.7807 -0.2803 0.1322 0.061 Uiso 0.70 1 calc PR F 1
C76A C 0.8663(10) -0.3166(10) 0.2735(8) 0.053(3) Uiso 0.30 1 d P G 2
H76C H 0.8204 -0.3275 0.3161 0.063 Uiso 0.30 1 calc PR G 2
H76D H 0.8908 -0.3788 0.2538 0.063 Uiso 0.30 1 calc PR G 2
O3W O 1.0030(2) -0.1733(2) 0.0901(2) 0.0647(8) Uani 1 1 d G . .
H3WA H 1.0552 -0.1534 0.0693 0.097 Uiso 1 1 d G . .
H3WB H 0.9582 -0.1285 0.0923 0.097 Uiso 1 1 d G . .
C36 C 0.0443(6) 0.0668(6) 0.2553(5) 0.047(2) Uiso 0.60 1 d P D 2
H36C H -0.0040 0.1205 0.2612 0.056 Uiso 0.60 1 calc PR D 2
H36D H 0.0782 0.0692 0.2061 0.056 Uiso 0.60 1 calc PR D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9154(18) . ?
Cu1 O1W 2.171(2) . ?
Cu1 O2 1.980(2) . ?
Cu1 O21 1.9259(18) . ?
Cu1 O22 1.977(2) . ?
O1 C1 1.328(3) . ?
O1W H1WA 0.8784 . ?
O1W H1WB 0.8785 . ?
O2 C7 1.261(3) . ?
O3 H3 0.8200 . ?
O3 C9 1.402(4) . ?
O4 C14 1.247(3) . ?
O5 H5 0.8200 . ?
O5 C16 1.424(4) . ?
O21 C21 1.323(3) . ?
O22 C27 1.259(3) . ?
O23 H23 0.8200 . ?
O23 C29 1.419(7) . ?
O23A H23A 0.8200 . ?
O23A C29A 1.482(18) . ?
O24 C34 1.252(3) . ?
O25 H25 0.8200 . ?
O25 C36A 1.422(10) . ?
O25A H25A 0.8200 . ?
O25A C36 1.345(10) . ?
N1 H1 0.8600 . ?
N1 C7 1.333(4) . ?
N1 C8 1.449(4) . ?
N2 H2 0.8600 . ?
N2 C14 1.336(4) . ?
N2 C15 1.455(4) . ?
N21 H21 0.8599 . ?
N21 C27 1.336(4) . ?
N21 C28 1.406(6) . ?
N21 C28A 1.625(14) . ?
N22 H22 0.8600 . ?
N22 C34 1.332(4) . ?
N22 C35 1.456(4) . ?
C1 C2 1.416(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.485(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.391(4) . ?
C4 C5 1.387(4) . ?
C4 C10 1.530(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.388(4) . ?
C6 C14 1.486(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.518(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.533(5) . ?
C10 C12 1.533(4) . ?
C10 C13 1.527(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.510(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 C22 1.419(4) . ?
C21 C26 1.422(4) . ?
C22 C23 1.403(4) . ?
C22 C27 1.478(4) . ?
C23 H23B 0.9300 . ?
C23 C24 1.387(4) . ?
C24 C25 1.386(4) . ?
C24 C30 1.536(4) . ?
C25 H25B 0.9300 . ?
C25 C26 1.395(4) . ?
C26 C34 1.496(4) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32A C30 1.413(19) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C33A C30 1.550(17) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.514(8) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31A C30 1.654(17) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.49(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30 C31 1.513(6) . ?
C30 C32 1.574(6) . ?
C30 C33 1.506(6) . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9699 . ?
C35 C36A 1.487(10) . ?
C35 C36 1.558(9) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
Cu2 O2W 2.222(2) . ?
Cu2 O31 1.918(2) . ?
Cu2 O32 1.978(2) . ?
Cu2 O41 1.9265(19) . ?
Cu2 O42 1.961(2) . ?
O2W H2WA 0.8594 . ?
O2W H2WB 0.8594 . ?
O6 H6 0.8200 . ?
O6 C56 1.422(5) . ?
O31 C41 1.328(3) . ?
O32 C47 1.260(3) . ?
O33 H33 0.8200 . ?
O33 C49 1.374(5) . ?
O34 C54 1.246(4) . ?
O41 C61 1.318(3) . ?
O42 C67 1.266(3) . ?
O43 H43 0.8200 . ?
O43 C69 1.384(4) . ?
O44 C74 1.242(4) . ?
O45 H45 0.8200 . ?
O45 C76 1.421(7) . ?
O45A H45A 0.8200 . ?
O45A C76A 1.389(18) . ?
N31 H31 0.8600 . ?
N31 C47 1.339(4) . ?
N31 C48 1.453(4) . ?
N32 H32 0.8600 . ?
N32 C54 1.337(4) . ?
N32 C55 1.464(4) . ?
N41 H41 0.8600 . ?
N41 C67 1.325(4) . ?
N41 C68 1.455(4) . ?
N42 H42 0.8600 . ?
N42 C74 1.335(4) . ?
N42 C75 1.495(6) . ?
N42 C75A 1.460(14) . ?
C41 C42 1.416(4) . ?
C41 C46 1.423(4) . ?
C42 C43 1.393(4) . ?
C42 C47 1.483(4) . ?
C43 H43A 0.9300 . ?
C43 C44 1.385(4) . ?
C44 C45 1.390(4) . ?
C44 C50 1.532(4) . ?
C45 H45B 0.9300 . ?
C45 C46 1.391(4) . ?
C46 C54 1.497(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.485(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.537(4) . ?
C50 C52 1.528(4) . ?
C50 C53 1.530(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.509(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C61 C62 1.418(4) . ?
C61 C66 1.422(4) . ?
C62 C63 1.397(4) . ?
C62 C67 1.480(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.390(4) . ?
C64 C65 1.385(4) . ?
C64 C70 1.530(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.398(4) . ?
C66 C74 1.495(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.516(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.526(5) . ?
C70 C72 1.523(5) . ?
C70 C73 1.542(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.509(8) . ?
C75A H75C 0.9700 . ?
C75A H75D 0.9700 . ?
C75A C76A 1.55(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8499 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?

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
O1 Cu1 O1W 97.30(8) . . ?
O1 Cu1 O2 90.05(8) . . ?
O1 Cu1 O21 175.55(8) . . ?
O1 Cu1 O22 89.92(8) . . ?
O2 Cu1 O1W 98.89(9) . . ?
O21 Cu1 O1W 87.15(8) . . ?
O21 Cu1 O2 89.19(8) . . ?
O21 Cu1 O22 89.01(8) . . ?
O22 Cu1 O1W 104.77(9) . . ?
O22 Cu1 O2 156.15(9) . . ?
C1 O1 Cu1 119.16(16) . . ?
Cu1 O1W H1WA 111.2 . . ?
Cu1 O1W H1WB 110.8 . . ?
H1WA O1W H1WB 107.8 . . ?
C7 O2 Cu1 123.65(18) . . ?
C9 O3 H3 109.5 . . ?
C16 O5 H5 109.5 . . ?
C21 O21 Cu1 115.20(16) . . ?
C27 O22 Cu1 123.07(18) . . ?
C29A O23A H23A 109.5 . . ?
C36 O25A H25A 109.5 . . ?
C7 N1 H1 117.9 . . ?
C7 N1 C8 124.1(3) . . ?
C8 N1 H1 117.9 . . ?
C14 N2 H2 119.7 . . ?
C14 N2 C15 120.6(3) . . ?
C15 N2 H2 119.7 . . ?
C27 N21 H21 119.2 . . ?
C27 N21 C28 125.4(4) . . ?
C27 N21 C28A 112.8(6) . . ?
C28 N21 H21 115.4 . . ?
C28 N21 C28A 12.8(6) . . ?
C28A N21 H21 127.9 . . ?
C34 N22 H22 118.6 . . ?
C34 N22 C35 122.8(3) . . ?
C35 N22 H22 118.6 . . ?
O1 C1 C2 122.8(2) . . ?
O1 C1 C6 120.4(3) . . ?
C2 C1 C6 116.7(3) . . ?
C1 C2 C7 120.3(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C7 119.1(3) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C10 122.2(3) . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 C10 121.5(3) . . ?
C4 C5 H5A 118.3 . . ?
C4 C5 C6 123.3(3) . . ?
C6 C5 H5A 118.3 . . ?
C1 C6 C14 124.2(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C14 115.6(3) . . ?
O2 C7 N1 119.9(3) . . ?
O2 C7 C2 123.4(3) . . ?
N1 C7 C2 116.7(2) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
N1 C8 C9 112.1(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
O3 C9 C8 109.1(3) . . ?
O3 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C4 C10 C11 110.5(3) . . ?
C4 C10 C12 108.4(3) . . ?
C12 C10 C11 109.5(3) . . ?
C13 C10 C4 111.7(2) . . ?
C13 C10 C11 108.1(3) . . ?
C13 C10 C12 108.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 N2 120.7(3) . . ?
O4 C14 C6 120.5(3) . . ?
N2 C14 C6 118.7(2) . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
N2 C15 C16 112.7(3) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
O5 C16 C15 112.5(3) . . ?
O5 C16 H16A 109.1 . . ?
O5 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
O21 C21 C22 122.3(2) . . ?
O21 C21 C26 120.6(2) . . ?
C22 C21 C26 117.0(2) . . ?
C21 C22 C27 119.6(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 C27 119.6(3) . . ?
C22 C23 H23B 119.1 . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23B 119.1 . . ?
C23 C24 C30 122.5(3) . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 C30 120.3(3) . . ?
C24 C25 H25B 118.4 . . ?
C24 C25 C26 123.2(3) . . ?
C26 C25 H25B 118.4 . . ?
C21 C26 C34 123.2(3) . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 C34 117.0(3) . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
O22 C27 N21 119.0(3) . . ?
O22 C27 C22 123.0(3) . . ?
N21 C27 C22 117.9(3) . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
N21 C28 H28A 109.6 . . ?
N21 C28 H28B 109.6 . . ?
N21 C28 C29 110.2(4) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
N21 C28A H28C 109.0 . . ?
N21 C28A H28D 109.0 . . ?
H28C C28A H28D 107.8 . . ?
C29A C28A N21 112.8(11) . . ?
C29A C28A H28C 109.0 . . ?
C29A C28A H28D 109.0 . . ?
O23 C29 C28 109.2(5) . . ?
O23 C29 H29A 109.8 . . ?
O23 C29 H29B 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O23A C29A C28A 106.9(12) . . ?
O23A C29A H29C 110.3 . . ?
O23A C29A H29D 110.3 . . ?
C28A C29A H29C 110.3 . . ?
C28A C29A H29D 110.3 . . ?
H29C C29A H29D 108.6 . . ?
C24 C30 C33A 106.8(7) . . ?
C24 C30 C31A 108.8(6) . . ?
C24 C30 C32 111.8(3) . . ?
C32A C30 C24 113.3(8) . . ?
C32A C30 C33A 117.8(11) . . ?
C32A C30 C31A 105.5(10) . . ?
C32A C30 C31 69.7(9) . . ?
C32A C30 C32 39.5(8) . . ?
C32A C30 C33 133.4(9) . . ?
C33A C30 C31A 104.0(9) . . ?
C33A C30 C32 82.5(7) . . ?
C31 C30 C24 110.1(3) . . ?
C31 C30 C33A 134.4(7) . . ?
C31 C30 C31A 38.6(6) . . ?
C31 C30 C32 106.9(3) . . ?
C32 C30 C31A 134.9(7) . . ?
C33 C30 C24 109.7(3) . . ?
C33 C30 C33A 28.8(6) . . ?
C33 C30 C31A 76.1(7) . . ?
C33 C30 C31 111.1(4) . . ?
C33 C30 C32 107.1(3) . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31E 109.5 . . ?
C30 C31 H31F 109.5 . . ?
C30 C32 H32D 109.5 . . ?
C30 C32 H32E 109.5 . . ?
C30 C32 H32F 109.5 . . ?
C30 C33 H33D 109.5 . . ?
C30 C33 H33E 109.5 . . ?
C30 C33 H33F 109.5 . . ?
O24 C34 N22 121.3(3) . . ?
O24 C34 C26 119.8(3) . . ?
N22 C34 C26 118.9(3) . . ?
N22 C35 H35A 109.1 . . ?
N22 C35 H35B 109.2 . . ?
N22 C35 C36A 120.9(5) . . ?
N22 C35 C36 107.1(4) . . ?
H35A C35 H35B 107.9 . . ?
C36A C35 H35A 107.2 . . ?
C36A C35 H35B 101.7 . . ?
C36A C35 C36 14.9(5) . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 113.7 . . ?
O25 C36A C35 111.6(6) . . ?
O25 C36A H36A 109.3 . . ?
O25 C36A H36B 109.3 . . ?
C35 C36A H36A 109.3 . . ?
C35 C36A H36B 109.3 . . ?
H36A C36A H36B 108.0 . . ?
O31 Cu2 O2W 90.51(9) . . ?
O31 Cu2 O32 90.08(8) . . ?
O31 Cu2 O41 174.98(9) . . ?
O31 Cu2 O42 88.53(9) . . ?
O32 Cu2 O2W 95.11(10) . . ?
O41 Cu2 O2W 94.46(8) . . ?
O41 Cu2 O32 90.17(9) . . ?
O41 Cu2 O42 89.95(8) . . ?
O42 Cu2 O2W 99.70(10) . . ?
O42 Cu2 O32 165.13(9) . . ?
Cu2 O2W H2WA 110.1 . . ?
Cu2 O2W H2WB 109.7 . . ?
H2WA O2W H2WB 108.9 . . ?
C56 O6 H6 109.5 . . ?
C41 O31 Cu2 116.94(17) . . ?
C47 O32 Cu2 122.73(19) . . ?
C49 O33 H33 109.5 . . ?
C61 O41 Cu2 115.25(17) . . ?
C67 O42 Cu2 122.01(18) . . ?
C69 O43 H43 109.5 . . ?
C76A O45A H45A 109.5 . . ?
C47 N31 H31 118.2 . . ?
C47 N31 C48 123.6(3) . . ?
C48 N31 H31 118.2 . . ?
C54 N32 H32 119.1 . . ?
C54 N32 C55 121.8(3) . . ?
C55 N32 H32 119.1 . . ?
C67 N41 H41 118.0 . . ?
C67 N41 C68 123.9(3) . . ?
C68 N41 H41 118.0 . . ?
C74 N42 H42 118.1 . . ?
C74 N42 C75 124.0(3) . . ?
C74 N42 C75A 120.4(6) . . ?
C75 N42 H42 117.7 . . ?
C75A N42 H42 119.3 . . ?
C75A N42 C75 19.0(6) . . ?
O31 C41 C42 121.4(3) . . ?
O31 C41 C46 121.5(3) . . ?
C42 C41 C46 117.1(3) . . ?
C41 C42 C47 119.8(3) . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 C47 119.5(3) . . ?
C42 C43 H43A 118.7 . . ?
C44 C43 C42 122.6(3) . . ?
C44 C43 H43A 118.7 . . ?
C43 C44 C45 116.3(3) . . ?
C43 C44 C50 123.3(3) . . ?
C45 C44 C50 120.3(3) . . ?
C44 C45 H45B 118.2 . . ?
C44 C45 C46 123.6(3) . . ?
C46 C45 H45B 118.2 . . ?
C41 C46 C54 123.6(3) . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 C54 116.8(3) . . ?
O32 C47 N31 120.5(3) . . ?
O32 C47 C42 123.1(3) . . ?
N31 C47 C42 116.4(2) . . ?
N31 C48 H48A 108.9 . . ?
N31 C48 H48B 108.9 . . ?
N31 C48 C49 113.4(3) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
O33 C49 C48 109.8(3) . . ?
O33 C49 H49A 109.7 . . ?
O33 C49 H49B 109.7 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C44 C50 C51 109.8(3) . . ?
C52 C50 C44 108.4(3) . . ?
C52 C50 C51 109.7(3) . . ?
C52 C50 C53 109.2(3) . . ?
C53 C50 C44 111.6(3) . . ?
C53 C50 C51 108.1(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O34 C54 N32 121.1(3) . . ?
O34 C54 C46 120.3(3) . . ?
N32 C54 C46 118.6(3) . . ?
N32 C55 H55A 109.1 . . ?
N32 C55 H55B 109.1 . . ?
N32 C55 C56 112.3(3) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
O6 C56 C55 112.5(3) . . ?
O6 C56 H56A 109.1 . . ?
O6 C56 H56B 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
O41 C61 C62 121.6(2) . . ?
O41 C61 C66 121.9(3) . . ?
C62 C61 C66 116.5(3) . . ?
C61 C62 C67 120.5(3) . . ?
C63 C62 C61 120.9(3) . . ?
C63 C62 C67 118.6(3) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 C62 122.4(3) . . ?
C64 C63 H63 118.8 . . ?
C63 C64 C70 122.3(3) . . ?
C65 C64 C63 116.5(3) . . ?
C65 C64 C70 121.2(3) . . ?
C64 C65 H65 118.4 . . ?
C64 C65 C66 123.3(3) . . ?
C66 C65 H65 118.4 . . ?
C61 C66 C74 123.7(3) . . ?
C65 C66 C61 120.1(3) . . ?
C65 C66 C74 116.2(3) . . ?
O42 C67 N41 120.5(3) . . ?
O42 C67 C62 122.4(3) . . ?
N41 C67 C62 117.1(3) . . ?
N41 C68 H68A 109.1 . . ?
N41 C68 H68B 109.1 . . ?
N41 C68 C69 112.3(3) . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
O43 C69 C68 108.7(3) . . ?
O43 C69 H69A 110.0 . . ?
O43 C69 H69B 110.0 . . ?
C68 C69 H69A 110.0 . . ?
C68 C69 H69B 110.0 . . ?
H69A C69 H69B 108.3 . . ?
C64 C70 C73 109.8(3) . . ?
C71 C70 C64 112.2(3) . . ?
C71 C70 C73 107.5(3) . . ?
C72 C70 C64 107.9(3) . . ?
C72 C70 C71 108.9(3) . . ?
C72 C70 C73 110.5(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O44 C74 N42 121.6(3) . . ?
O44 C74 C66 121.1(3) . . ?
N42 C74 C66 117.4(3) . . ?
N42 C75 H75A 110.0 . . ?
N42 C75 H75B 110.0 . . ?
N42 C75 C76 108.4(5) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
N42 C75A H75C 110.6 . . ?
N42 C75A H75D 110.6 . . ?
N42 C75A C76A 105.7(11) . . ?
H75C C75A H75D 108.7 . . ?
C76A C75A H75C 110.6 . . ?
C76A C75A H75D 110.6 . . ?
O45 C76 C75 111.8(5) . . ?
O45 C76 H76A 109.3 . . ?
O45 C76 H76B 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 107.9 . . ?
O45A C76A C75A 121.6(13) . . ?
O45A C76A H76C 106.9 . . ?
O45A C76A H76D 106.9 . . ?
C75A C76A H76C 106.9 . . ?
C75A C76A H76D 106.9 . . ?
H76C C76A H76D 106.7 . . ?
H3WA O3W H3WB 109.5 . . ?
O25A C36 C35 110.8(6) . . ?
O25A C36 H36C 109.5 . . ?
O25A C36 H36D 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C35 C36 H36D 109.5 . . ?
H36C C36 H36D 108.1 . . ?

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
O1W H1WA O5 0.88 1.95 2.779(3) 156.9 2_566
O1W H1WB O1 0.88 2.03 2.762(3) 140.2 2_566
O3 H3 O23 0.82 1.85 2.662(6) 170.1 2_566
O5 H5 O1W 0.82 2.01 2.779(3) 156.5 2_566
O23A H23A O3W 0.82 2.00 2.609(11) 130.3 1_465
O25 H25 O24 0.82 2.05 2.809(5) 154.3 .
N1 H1 O44 0.86 1.99 2.815(3) 161.5 2_656
N2 H2 O1 0.86 2.09 2.714(3) 129.2 .
N21 H21 O34 0.86 1.96 2.800(3) 164.3 2_665
N22 H22 O21 0.86 2.02 2.666(3) 131.1 .
O2W H2WB O33 0.86 2.01 2.810(5) 154.0 2_755
O6 H6 O3W 0.82 2.06 2.819(5) 154.2 2_755
O43 H43 O21 0.82 1.98 2.804(3) 176.9 1_655
O45 H45 O6 0.82 1.99 2.796(6) 167.5 2_755
N32 H32 O31 0.86 2.01 2.671(3) 133.4 .
N41 H41 O4 0.86 2.04 2.887(3) 166.7 2_666
N42 H42 O41 0.86 1.93 2.641(3) 139.0 .
O3W H3WA O31 0.85 1.97 2.777(4) 159.2 2_755
# start Validation Reply Form
_vrf_PLAT201_1Cu_dbl35           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         11 Why ? 
RESPONSE: All these atoms are parts of the disordered groups. The SOF of
the atoms in these groups are not equal 0.5 so apparently CheckCIF considers 
them as "major" and "minor" parts. However it is regarded as a bad 
crystallographic practice to refine the atoms of disordered groups in 
anisotropic mode because in the anisotropic displacement parameters can 
not be reliable in a close vicinity of the atoms of second component of 
disordered group.
;
_vrf_PLAT417_1Cu_dbl35           
;
PROBLEM: Short Inter D-H..H-D       H1WA   ..  H5      ..       1.17 Ang.  
RESPONSE: The hydrogen atoms were placed in the calculated positions and in 
this case the atom O5 (AFIX 147) was apparently placed in the wrong location
and probably should be directed towards the O3 atom.
The mis-position of one hydrogen atom in the stucture with F(000) = 1560 
does not affect the reliability of the study and becuse the hydrogen bonds 
were not the focus point of the present study we decided to leave this minor 
error unfixed.
;
_vrf_PLAT420_1Cu_dbl35           
;
PROBLEM: D-H Without Acceptor      >O23    -  >H23    ...     Please Check 
RESPONSE: This and other 3 minor B alerts related to the positions of hydrogen 
atoms are caused by the fact that it is not always possible to place a hydrogen
atom (or 0.7 of it in this case) reliably in a disordered group. See also 
our previous comment.
;
# end Validation Reply Form


