# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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__136327_1
_database_code_depnum_ccdc_archive 'CCDC 2111533'
loop_
_audit_author_name
_audit_author_address
'Andras Dancso'
;Egis Pharmaceuticals PLC
Hungary
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C26 H32 N2 O3 '
_chemical_formula_moiety         'C26 H32 N2 O3 '
_chemical_formula_weight         420.55
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   9.1754(3)
_cell_length_b                   19.1840(6)
_cell_length_c                   13.4902(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.0438(18)
_cell_angle_gamma                90.0000
_cell_volume                     2338.17(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3581
_cell_measurement_theta_min      6.7
_cell_measurement_theta_max      71.7
_cell_measurement_temperature    174.1

#------------------------------------------------------------------------------

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904.00
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.904

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_ambient_temperature      174
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            16192
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_theta_max         71.83
_diffrn_measured_fraction_theta_max 0.846
_diffrn_reflns_theta_full        71.83
_diffrn_measured_fraction_theta_full 0.846
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement using reflections with F² > 2.0 sigma(F²).
    The weighted     R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3879
_reflns_number_gt                7626
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.0745
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7664
_refine_ls_number_parameters     363
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    2183.7000    3010.1900    862.0270
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         7.36
_refine_diff_density_min         -18.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O(1) O 0.53655(16) 0.21769(9) -0.05785(12) 0.0397(6) Uani 1.00 1 d . . .
O(2) O 0.83565(17) 0.12692(9) -0.09704(12) 0.0434(6) Uani 1.00 1 d . . .
O(3) O 0.94983(19) 0.41558(10) -0.13471(12) 0.0513(6) Uani 1.00 1 d . . .
N(4) N 0.5494(2) 0.13153(12) 0.05288(14) 0.0293(7) Uani 1.00 1 d . . .
N(5) N 0.7621(2) 0.34659(16) -0.10829(14) 0.0337(10) Uani 1.00 1 d . . .
C(6) C 0.8416(2) 0.19542(16) 0.05040(18) 0.0273(9) Uani 1.00 1 d . . .
C(7) C 0.3946(2) 0.23806(14) 0.07455(19) 0.0352(10) Uani 1.00 1 d . . .
C(8) C 0.6491(2) 0.09571(14) -0.0046(2) 0.0297(10) Uani 1.00 1 d . . .
C(9) C 0.9348(2) 0.31098(17) 0.0896(2) 0.0340(11) Uani 1.00 1 d . . .
C(10) C 0.8636(2) 0.18067(19) 0.1528(2) 0.0328(11) Uani 1.00 1 d . . .
C(11) C 0.7811(2) 0.14018(14) -0.02276(19) 0.0317(9) Uani 1.00 1 d . . .
C(12) C 0.9214(2) 0.2303(2) 0.2234(2) 0.0371(11) Uani 1.00 1 d . . .
C(13) C 0.6960(2) 0.03257(16) 0.0586(2) 0.0343(10) Uani 1.00 1 d . . .
C(14) C 0.9582(2) 0.2953(2) 0.1918(2) 0.0390(11) Uani 1.00 1 d . . .
C(15) C 0.4954(2) 0.19348(17) 0.0182(2) 0.0332(10) Uani 1.00 1 d . . .
C(16) C 0.6269(2) 0.03054(17) 0.1419(2) 0.0355(11) Uani 1.00 1 d . . .
C(17) C 0.5259(3) 0.09046(18) 0.1433(2) 0.0368(11) Uani 1.00 1 d . . .
C(18) C 0.8770(2) 0.26131(17) 0.01807(19) 0.0300(10) Uani 1.00 1 d . . .
C(19) C 0.7968(3) -0.01896(18) 0.0427(2) 0.0414(12) Uani 1.00 1 d . . .
C(20) C 0.8194(3) 0.40900(19) -0.12541(17) 0.0339(11) Uani 1.00 1 d . . .
C(21) C 0.2797(3) 0.1969(2) 0.1213(2) 0.0460(13) Uani 1.00 1 d . . .
C(22) C 0.8484(3) 0.28283(19) -0.0924(2) 0.0396(12) Uani 1.00 1 d . . .
C(23) C 0.7153(3) 0.47285(19) -0.1313(2) 0.0571(13) Uani 1.00 1 d . . .
C(24) C 0.3112(2) 0.29041(12) -0.00143(18) 0.0655(11) Uani 1.00 1 d . . .
C(25) C 0.4985(2) 0.27746(12) 0.15728(18) 0.0678(12) Uani 1.00 1 d . . .
C(26) C 0.6550(3) -0.02289(18) 0.2119(2) 0.0458(12) Uani 1.00 1 d . . .
C(27) C 0.8249(3) -0.07290(19) 0.1136(2) 0.0521(14) Uani 1.00 1 d . . .
C(28) C 0.7532(3) -0.0741(2) 0.1960(2) 0.0542(14) Uani 1.00 1 d . . .
C(29) C 0.5545(3) 0.45318(16) -0.1560(2) 0.1620(19) Uani 1.00 1 d . . .
C(31) C 0.7559(4) 0.5236(2) -0.2000(3) 0.266(2) Uani 1.00 1 d . . .
C(32) C 0.7357(3) 0.50263(17) -0.0253(2) 0.153(2) Uani 1.00 1 d . . .
H(1) H 0.848(2) -0.0162(11) -0.0202(16) 0.063(9) Uiso 1.00 1 c . . .
H(2) H 0.893(2) -0.1090(12) 0.0971(15) 0.051(9) Uiso 1.00 1 c . . .
H(3) H 0.772(2) -0.1073(12) 0.2428(15) 0.040(9) Uiso 1.00 1 c . . .
H(4) H 0.595(2) -0.0287(14) 0.2752(19) 0.116(12) Uiso 1.00 1 c . . .
H(5) H 0.419(2) 0.0723(10) 0.1305(13) 0.032(7) Uiso 1.00 1 c . . .
H(6) H 0.5423(19) 0.1281(10) 0.2035(13) 0.035(7) Uiso 1.00 1 c . . .
H(7) H 0.5927(19) 0.0809(10) -0.0749(14) 0.043(7) Uiso 1.00 1 c . . .
H(8) H 0.802(2) 0.2422(12) -0.1382(15) 0.056(9) Uiso 1.00 1 c . . .
H(9) H 0.9363(19) 0.2921(10) -0.1125(12) 0.019(7) Uiso 1.00 1 c . . .
H(10) H 0.8350(18) 0.1399(10) 0.1724(12) -0.013(6) Uiso 1.00 1 c . . .
H(11) H 0.937(2) 0.2190(11) 0.2952(16) 0.065(9) Uiso 1.00 1 c . . .
H(12) H 1.000(2) 0.3373(11) 0.2415(14) 0.051(8) Uiso 1.00 1 c . . .
H(13) H 0.9558(17) 0.3593(10) 0.0632(12) 0.013(6) Uiso 1.00 1 c . . .
H(14) H 0.671(2) 0.3291(14) -0.0980(18) 0.091(12) Uiso 1.00 1 c . . .
H(15) H 0.3669 0.3319 -0.0038 0.082 Uiso 1.00 1 c R . .
H(16) H 0.2186 0.3014 0.0170 0.082 Uiso 1.00 1 c R . .
H(17) H 0.210(2) 0.2304(14) 0.1428(18) 0.096(12) Uiso 1.00 1 c . . .
H(18) H 0.226(2) 0.1676(12) 0.0742(15) 0.051(10) Uiso 1.00 1 c . . .
H(19) H 0.322(2) 0.1643(11) 0.1926(15) 0.064(8) Uiso 1.00 1 c . . .
H(20) H 0.2951 0.2688 -0.0658 0.082 Uiso 1.00 1 c R . .
H(21) H 0.5113 0.2499 0.2166 0.083 Uiso 1.00 1 c R . .
H(22) H 0.4578 0.3214 0.1703 0.083 Uiso 1.00 1 c R . .
H(23) H 0.5916 0.2843 0.1371 0.083 Uiso 1.00 1 c R . .
H(24) H 0.5257 0.4532 -0.2272 0.179 Uiso 1.00 1 c R . .
H(25) H 0.4946 0.4851 -0.1273 0.178 Uiso 1.00 1 c R . .
H(26) H 0.5425 0.4077 -0.1308 0.179 Uiso 1.00 1 c R . .
H(27) H 0.8274 0.5541 -0.1635 0.352 Uiso 1.00 1 c R . .
H(28) H 0.6721 0.5498 -0.2306 0.353 Uiso 1.00 1 c R . .
H(29) H 0.7976 0.5003 -0.2505 0.353 Uiso 1.00 1 c R . .
H(30) H 0.6660 0.4816 0.0098 0.179 Uiso 1.00 1 c R . .
H(31) H 0.7228 0.5518 -0.0260 0.180 Uiso 1.00 1 c R . .
H(32) H 0.8331 0.4915 0.0074 0.179 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O(1) C(15) 1.243(3) ? . .
O(2) C(11) 1.222(3) ? . .
O(3) C(20) 1.231(3) ? . .
N(4) C(8) 1.469(3) ? . .
N(4) C(15) 1.340(3) ? . .
N(4) C(17) 1.499(3) ? . .
N(5) C(20) 1.344(4) ? . .
N(5) C(22) 1.453(4) ? . .
N(5) H(14) 0.93(2) ? . .
C(6) C(10) 1.390(3) ? . .
C(6) C(11) 1.488(3) ? . .
C(6) C(18) 1.394(4) ? . .
C(7) C(15) 1.552(4) ? . .
C(7) C(21) 1.538(4) ? . .
C(7) C(24) 1.540(3) ? . .
C(7) C(25) 1.535(3) ? . .
C(8) C(11) 1.536(3) ? . .
C(8) C(13) 1.500(4) ? . .
C(8) H(7) 1.038(18) ? . .
C(9) C(14) 1.391(4) ? . .
C(9) C(18) 1.393(4) ? . .
C(9) H(13) 1.02(2) ? . .
C(10) C(12) 1.385(4) ? . .
C(10) H(10) 0.88(2) ? . .
C(12) C(14) 1.378(5) ? . .
C(12) H(11) 0.98(2) ? . .
C(13) C(16) 1.384(4) ? . .
C(13) C(19) 1.396(4) ? . .
C(14) H(12) 1.08(2) ? . .
C(16) C(17) 1.479(4) ? . .
C(16) C(26) 1.387(4) ? . .
C(17) H(5) 1.028(18) ? . .
C(17) H(6) 1.077(19) ? . .
C(18) C(22) 1.524(4) ? . .
C(19) C(27) 1.402(5) ? . .
C(19) H(1) 1.04(2) ? . .
C(20) C(23) 1.547(4) ? . .
C(21) H(17) 0.98(2) ? . .
C(21) H(18) 0.92(2) ? . .
C(21) H(19) 1.16(2) ? . .
C(22) H(8) 1.04(2) ? . .
C(22) H(9) 0.913(18) ? . .
C(23) C(29) 1.503(4) ? . .
C(23) C(31) 1.437(5) ? . .
C(23) C(32) 1.521(4) ? . .
C(24) H(15) 0.950 ? . .
C(24) H(16) 0.950 ? . .
C(24) H(20) 0.950 ? . .
C(25) H(21) 0.950 ? . .
C(25) H(22) 0.950 ? . .
C(25) H(23) 0.950 ? . .
C(26) C(28) 1.374(5) ? . .
C(26) H(4) 1.10(2) ? . .
C(27) C(28) 1.387(5) ? . .
C(27) H(2) 0.98(2) ? . .
C(28) H(3) 0.89(2) ? . .
C(29) H(24) 0.950 ? . .
C(29) H(25) 0.950 ? . .
C(29) H(26) 0.950 ? . .
C(31) H(27) 0.950 ? . .
C(31) H(28) 0.950 ? . .
C(31) H(29) 0.950 ? . .
C(32) H(30) 0.950 ? . .
C(32) H(31) 0.950 ? . .
C(32) H(32) 0.950 ? . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(8) N(4) C(15) 117.2(2) ? . . .
C(8) N(4) C(17) 112.0(2) ? . . .
C(15) N(4) C(17) 130.8(2) ? . . .
C(20) N(5) C(22) 123.8(2) ? . . .
C(20) N(5) H(14) 137.2(17) ? . . .
C(22) N(5) H(14) 98.9(17) ? . . .
C(10) C(6) C(11) 119.2(2) ? . . .
C(10) C(6) C(18) 119.6(2) ? . . .
C(11) C(6) C(18) 121.2(2) ? . . .
C(15) C(7) C(21) 115.3(2) ? . . .
C(15) C(7) C(24) 107.6(2) ? . . .
C(15) C(7) C(25) 106.27(19) ? . . .
C(21) C(7) C(24) 108.1(2) ? . . .
C(21) C(7) C(25) 109.8(2) ? . . .
C(24) C(7) C(25) 109.7(2) ? . . .
N(4) C(8) C(11) 113.9(2) ? . . .
N(4) C(8) C(13) 102.8(2) ? . . .
N(4) C(8) H(7) 110.7(10) ? . . .
C(11) C(8) C(13) 112.5(2) ? . . .
C(11) C(8) H(7) 106.7(11) ? . . .
C(13) C(8) H(7) 110.2(11) ? . . .
C(14) C(9) C(18) 120.8(3) ? . . .
C(14) C(9) H(13) 122.3(9) ? . . .
C(18) C(9) H(13) 116.8(9) ? . . .
C(6) C(10) C(12) 121.0(3) ? . . .
C(6) C(10) H(10) 118.7(10) ? . . .
C(12) C(10) H(10) 120.2(11) ? . . .
O(2) C(11) C(6) 122.2(2) ? . . .
O(2) C(11) C(8) 117.6(2) ? . . .
C(6) C(11) C(8) 120.2(2) ? . . .
C(10) C(12) C(14) 119.6(2) ? . . .
C(10) C(12) H(11) 119.9(13) ? . . .
C(14) C(12) H(11) 120.4(13) ? . . .
C(8) C(13) C(16) 110.9(2) ? . . .
C(8) C(13) C(19) 128.1(2) ? . . .
C(16) C(13) C(19) 120.9(2) ? . . .
C(9) C(14) C(12) 119.9(3) ? . . .
C(9) C(14) H(12) 115.6(11) ? . . .
C(12) C(14) H(12) 124.4(11) ? . . .
O(1) C(15) N(4) 118.2(2) ? . . .
O(1) C(15) C(7) 119.4(2) ? . . .
N(4) C(15) C(7) 122.2(2) ? . . .
C(13) C(16) C(17) 111.4(2) ? . . .
C(13) C(16) C(26) 121.1(2) ? . . .
C(17) C(16) C(26) 127.4(2) ? . . .
N(4) C(17) C(16) 102.6(2) ? . . .
N(4) C(17) H(5) 108.1(10) ? . . .
N(4) C(17) H(6) 103.9(10) ? . . .
C(16) C(17) H(5) 108.4(11) ? . . .
C(16) C(17) H(6) 121.7(9) ? . . .
H(5) C(17) H(6) 111.0(14) ? . . .
C(6) C(18) C(9) 119.0(2) ? . . .
C(6) C(18) C(22) 122.8(2) ? . . .
C(9) C(18) C(22) 118.1(2) ? . . .
C(13) C(19) C(27) 117.8(3) ? . . .
C(13) C(19) H(1) 119.6(12) ? . . .
C(27) C(19) H(1) 122.6(12) ? . . .
O(3) C(20) N(5) 121.7(3) ? . . .
O(3) C(20) C(23) 121.1(3) ? . . .
N(5) C(20) C(23) 117.2(2) ? . . .
C(7) C(21) H(17) 108.1(16) ? . . .
C(7) C(21) H(18) 110.7(14) ? . . .
C(7) C(21) H(19) 117.8(10) ? . . .
H(17) C(21) H(18) 108(2) ? . . .
H(17) C(21) H(19) 104.3(18) ? . . .
H(18) C(21) H(19) 107.7(18) ? . . .
N(5) C(22) C(18) 111.7(2) ? . . .
N(5) C(22) H(8) 112.7(12) ? . . .
N(5) C(22) H(9) 106.2(12) ? . . .
C(18) C(22) H(8) 111.2(12) ? . . .
C(18) C(22) H(9) 109.5(10) ? . . .
H(8) C(22) H(9) 105.3(17) ? . . .
C(20) C(23) C(29) 112.7(2) ? . . .
C(20) C(23) C(31) 110.0(3) ? . . .
C(20) C(23) C(32) 106.0(2) ? . . .
C(29) C(23) C(31) 112.4(2) ? . . .
C(29) C(23) C(32) 105.0(2) ? . . .
C(31) C(23) C(32) 110.4(3) ? . . .
C(7) C(24) H(15) 111.2 ? . . .
C(7) C(24) H(16) 109.5 ? . . .
C(7) C(24) H(20) 107.7 ? . . .
H(15) C(24) H(16) 109.5 ? . . .
H(15) C(24) H(20) 109.5 ? . . .
H(16) C(24) H(20) 109.5 ? . . .
C(7) C(25) H(21) 108.0 ? . . .
C(7) C(25) H(22) 110.9 ? . . .
C(7) C(25) H(23) 109.6 ? . . .
H(21) C(25) H(22) 109.5 ? . . .
H(21) C(25) H(23) 109.5 ? . . .
H(22) C(25) H(23) 109.5 ? . . .
C(16) C(26) C(28) 118.1(3) ? . . .
C(16) C(26) H(4) 123.1(13) ? . . .
C(28) C(26) H(4) 118.6(14) ? . . .
C(19) C(27) C(28) 120.1(3) ? . . .
C(19) C(27) H(2) 114.4(13) ? . . .
C(28) C(27) H(2) 125.4(13) ? . . .
C(26) C(28) C(27) 121.9(3) ? . . .
C(26) C(28) H(3) 116.8(15) ? . . .
C(27) C(28) H(3) 121.2(14) ? . . .
C(23) C(29) H(24) 108.3 ? . . .
C(23) C(29) H(25) 111.3 ? . . .
C(23) C(29) H(26) 108.8 ? . . .
H(24) C(29) H(25) 109.5 ? . . .
H(24) C(29) H(26) 109.5 ? . . .
H(25) C(29) H(26) 109.5 ? . . .
C(23) C(31) H(27) 108.4 ? . . .
C(23) C(31) H(28) 111.0 ? . . .
C(23) C(31) H(29) 109.0 ? . . .
H(27) C(31) H(28) 109.5 ? . . .
H(27) C(31) H(29) 109.5 ? . . .
H(28) C(31) H(29) 109.5 ? . . .
C(23) C(32) H(30) 109.0 ? . . .
C(23) C(32) H(31) 111.7 ? . . .
C(23) C(32) H(32) 107.7 ? . . .
H(30) C(32) H(31) 109.5 ? . . .
H(30) C(32) H(32) 109.5 ? . . .
H(31) C(32) H(32) 109.5 ? . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(8) N(4) C(15) O(1) -1.9(4) ? . . . .
C(8) N(4) C(15) C(7) -177.1(2) ? . . . .
C(15) N(4) C(8) C(11) 53.3(3) ? . . . .
C(15) N(4) C(8) C(13) 175.6(2) ? . . . .
C(8) N(4) C(17) C(16) 4.3(3) ? . . . .
C(17) N(4) C(8) C(11) -126.2(3) ? . . . .
C(17) N(4) C(8) C(13) -3.9(3) ? . . . .
C(15) N(4) C(17) C(16) -175.1(3) ? . . . .
C(17) N(4) C(15) O(1) 177.5(3) ? . . . .
C(17) N(4) C(15) C(7) 2.3(5) ? . . . .
C(20) N(5) C(22) C(18) 104.4(3) ? . . . .
C(22) N(5) C(20) O(3) 4.4(4) ? . . . .
C(22) N(5) C(20) C(23) -174.8(3) ? . . . .
C(10) C(6) C(11) O(2) -133.1(3) ? . . . .
C(10) C(6) C(11) C(8) 44.4(4) ? . . . .
C(11) C(6) C(10) C(12) 179.2(3) ? . . . .
C(10) C(6) C(18) C(9) -0.2(4) ? . . . .
C(10) C(6) C(18) C(22) -176.3(3) ? . . . .
C(18) C(6) C(10) C(12) -0.5(5) ? . . . .
C(11) C(6) C(18) C(9) -179.9(2) ? . . . .
C(11) C(6) C(18) C(22) 4.0(5) ? . . . .
C(18) C(6) C(11) O(2) 46.6(4) ? . . . .
C(18) C(6) C(11) C(8) -135.9(3) ? . . . .
C(21) C(7) C(15) O(1) 145.0(3) ? . . . .
C(21) C(7) C(15) N(4) -39.8(4) ? . . . .
C(24) C(7) C(15) O(1) 24.8(4) ? . . . .
C(24) C(7) C(15) N(4) -160.0(2) ? . . . .
C(25) C(7) C(15) O(1) -92.8(3) ? . . . .
C(25) C(7) C(15) N(4) 82.4(3) ? . . . .
N(4) C(8) C(11) O(2) -153.3(2) ? . . . .
N(4) C(8) C(11) C(6) 29.1(4) ? . . . .
N(4) C(8) C(13) C(16) 1.9(3) ? . . . .
N(4) C(8) C(13) C(19) -176.9(3) ? . . . .
C(11) C(8) C(13) C(16) 125.3(3) ? . . . .
C(11) C(8) C(13) C(19) -53.5(4) ? . . . .
C(13) C(8) C(11) O(2) 90.4(3) ? . . . .
C(13) C(8) C(11) C(6) -87.3(4) ? . . . .
C(14) C(9) C(18) C(6) 1.3(5) ? . . . .
C(14) C(9) C(18) C(22) 177.5(3) ? . . . .
C(18) C(9) C(14) C(12) -1.6(5) ? . . . .
C(6) C(10) C(12) C(14) 0.3(5) ? . . . .
C(10) C(12) C(14) C(9) 0.8(5) ? . . . .
C(8) C(13) C(16) C(17) 0.7(4) ? . . . .
C(8) C(13) C(16) C(26) -179.1(3) ? . . . .
C(8) C(13) C(19) C(27) 179.0(3) ? . . . .
C(16) C(13) C(19) C(27) 0.3(5) ? . . . .
C(19) C(13) C(16) C(17) 179.6(3) ? . . . .
C(19) C(13) C(16) C(26) -0.2(5) ? . . . .
C(13) C(16) C(17) N(4) -3.0(3) ? . . . .
C(13) C(16) C(26) C(28) -0.5(5) ? . . . .
C(17) C(16) C(26) C(28) 179.7(3) ? . . . .
C(26) C(16) C(17) N(4) 176.8(3) ? . . . .
C(6) C(18) C(22) N(5) 126.0(3) ? . . . .
C(9) C(18) C(22) N(5) -50.0(4) ? . . . .
C(13) C(19) C(27) C(28) 0.3(6) ? . . . .
O(3) C(20) C(23) C(29) 158.4(3) ? . . . .
O(3) C(20) C(23) C(31) 32.6(4) ? . . . .
O(3) C(20) C(23) C(32) -87.1(4) ? . . . .
N(5) C(20) C(23) C(29) -22.4(4) ? . . . .
N(5) C(20) C(23) C(31) -148.2(3) ? . . . .
N(5) C(20) C(23) C(32) 92.1(3) ? . . . .
C(16) C(26) C(28) C(27) 1.2(6) ? . . . .
C(19) C(27) C(28) C(26) -1.1(6) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) C(12) 3.120(3) ? . 4_454
O(1) C(14) 3.337(3) ? . 4_454
O(1) H(11) 2.37(2) ? . 4_454
O(1) H(12) 2.87(2) ? . 4_454
O(2) C(27) 3.327(3) ? . 3_755
O(2) C(31) 3.366(4) ? . 2_644
O(2) H(2) 2.51(2) ? . 3_755
O(2) H(12) 3.515(18) ? . 4_454
O(2) H(27) 3.597 ? . 2_644
O(2) H(28) 2.746 ? . 2_644
O(2) H(29) 3.279 ? . 2_644
O(3) C(17) 3.193(3) ? . 4_554
O(3) H(4) 2.92(2) ? . 4_554
O(3) H(5) 3.140(17) ? . 4_554
O(3) H(6) 2.614(19) ? . 4_554
O(3) H(19) 2.86(2) ? . 4_554
O(3) H(31) 3.441 ? . 3_765
O(3) H(32) 2.983 ? . 3_765
N(5) H(11) 3.29(2) ? . 4_454
N(5) H(19) 2.84(2) ? . 4_554
C(6) H(17) 3.46(2) ? . 1_655
C(6) H(18) 3.52(2) ? . 1_655
C(9) H(3) 3.56(2) ? . 2_655
C(9) H(16) 2.943 ? . 1_655
C(9) H(17) 2.94(2) ? . 1_655
C(9) H(27) 3.420 ? . 3_765
C(10) H(17) 3.35(2) ? . 1_655
C(10) H(24) 3.254 ? . 4_555
C(10) H(26) 3.524 ? . 4_555
C(11) H(2) 3.37(2) ? . 3_755
C(12) O(1) 3.120(3) ? . 4_555
C(12) H(14) 3.23(2) ? . 4_555
C(12) H(17) 3.04(2) ? . 1_655
C(12) H(20) 3.253 ? . 4_555
C(12) H(26) 3.369 ? . 4_555
C(13) H(5) 3.274(18) ? . 3_655
C(13) H(7) 3.465(19) ? . 3_655
C(14) O(1) 3.337(3) ? . 4_555
C(14) H(3) 3.06(2) ? . 2_655
C(14) H(4) 3.45(2) ? . 2_655
C(14) H(17) 2.81(2) ? . 1_655
C(14) H(27) 3.554 ? . 3_765
C(15) H(11) 3.41(2) ? . 4_454
C(16) H(7) 2.969(18) ? . 3_655
C(17) O(3) 3.193(3) ? . 4_455
C(17) H(7) 3.535(19) ? . 3_655
C(17) H(29) 3.242 ? . 4_455
C(18) H(16) 3.230 ? . 1_655
C(18) H(17) 3.28(2) ? . 1_655
C(19) H(1) 3.39(2) ? . 3_755
C(19) H(5) 2.968(17) ? . 3_655
C(19) H(18) 3.25(2) ? . 3_655
C(20) H(5) 3.585(18) ? . 4_554
C(20) H(6) 3.415(19) ? . 4_554
C(20) H(19) 2.83(2) ? . 4_554
C(21) H(2) 3.52(2) ? . 3_655
C(21) H(8) 3.42(2) ? . 4_455
C(22) H(16) 3.478 ? . 1_655
C(22) H(17) 3.59(2) ? . 4_554
C(22) H(19) 3.04(2) ? . 4_554
C(22) H(21) 3.258 ? . 4_554
C(24) H(9) 3.504(16) ? . 1_455
C(24) H(11) 3.16(2) ? . 4_454
C(24) H(31) 3.073 ? . 3_665
C(25) H(3) 3.19(2) ? . 2_655
C(25) H(8) 3.57(2) ? . 4_455
C(25) H(9) 3.517(18) ? . 4_455
C(26) H(7) 2.890(17) ? . 3_655
C(26) H(12) 3.15(2) ? . 2_645
C(26) H(25) 3.547 ? . 4_555
C(26) H(29) 3.432 ? . 4_455
C(27) O(2) 3.327(3) ? . 3_755
C(27) H(18) 3.09(2) ? . 3_655
C(27) H(24) 3.450 ? . 4_555
C(27) H(28) 3.525 ? . 4_555
C(28) H(7) 3.309(17) ? . 3_655
C(28) H(12) 3.11(2) ? . 2_645
C(28) H(22) 3.556 ? . 2_645
C(28) H(24) 3.435 ? . 4_555
C(28) H(25) 3.414 ? . 4_555
C(29) H(10) 3.314(17) ? . 4_454
C(29) H(11) 3.50(2) ? . 4_454
C(29) H(30) 3.308 ? . 3_665
C(31) O(2) 3.366(4) ? . 2_654
C(31) H(4) 3.19(2) ? . 4_554
C(31) H(5) 3.47(2) ? . 4_554
C(31) H(12) 3.59(2) ? . 3_765
C(32) H(4) 3.51(2) ? . 2_655
C(32) H(15) 3.353 ? . 3_665
C(32) H(25) 3.205 ? . 3_665
H(1) C(19) 3.39(2) ? . 3_755
H(1) H(1) 2.81(2) ? . 3_755
H(1) H(5) 2.85(2) ? . 3_655
H(1) H(18) 3.04(3) ? . 3_655
H(1) H(28) 3.566 ? . 2_644
H(1) H(29) 3.165 ? . 2_644
H(2) O(2) 2.51(2) ? . 3_755
H(2) C(11) 3.37(2) ? . 3_755
H(2) C(21) 3.52(2) ? . 3_655
H(2) H(18) 2.63(2) ? . 3_655
H(2) H(20) 3.509 ? . 3_655
H(2) H(22) 3.465 ? . 2_645
H(2) H(28) 3.342 ? . 4_555
H(3) C(9) 3.56(2) ? . 2_645
H(3) C(14) 3.06(2) ? . 2_645
H(3) C(25) 3.19(2) ? . 2_645
H(3) H(12) 2.75(2) ? . 2_645
H(3) H(21) 3.373 ? . 2_645
H(3) H(22) 2.895 ? . 2_645
H(3) H(23) 2.794 ? . 2_645
H(3) H(25) 3.390 ? . 4_555
H(4) O(3) 2.92(2) ? . 4_455
H(4) C(14) 3.45(2) ? . 2_645
H(4) C(31) 3.19(2) ? . 4_455
H(4) C(32) 3.51(2) ? . 2_645
H(4) H(7) 3.11(3) ? . 3_655
H(4) H(12) 2.71(3) ? . 2_645
H(4) H(13) 3.15(3) ? . 2_645
H(4) H(27) 2.768 ? . 4_455
H(4) H(29) 2.745 ? . 4_455
H(4) H(30) 3.322 ? . 2_645
H(4) H(32) 2.918 ? . 2_645
H(5) O(3) 3.140(17) ? . 4_455
H(5) C(13) 3.274(18) ? . 3_655
H(5) C(19) 2.968(17) ? . 3_655
H(5) C(20) 3.585(18) ? . 4_455
H(5) C(31) 3.47(2) ? . 4_455
H(5) H(1) 2.85(2) ? . 3_655
H(5) H(7) 3.03(2) ? . 3_655
H(5) H(29) 2.525 ? . 4_455
H(6) O(3) 2.614(19) ? . 4_455
H(6) C(20) 3.415(19) ? . 4_455
H(6) H(9) 3.21(2) ? . 4_455
H(6) H(29) 3.461 ? . 4_455
H(7) C(13) 3.465(19) ? . 3_655
H(7) C(16) 2.969(18) ? . 3_655
H(7) C(17) 3.535(19) ? . 3_655
H(7) C(26) 2.890(17) ? . 3_655
H(7) C(28) 3.309(17) ? . 3_655
H(7) H(4) 3.11(3) ? . 3_655
H(7) H(5) 3.03(2) ? . 3_655
H(7) H(12) 2.93(2) ? . 4_454
H(7) H(29) 3.127 ? . 2_644
H(8) C(21) 3.42(2) ? . 4_554
H(8) C(25) 3.57(2) ? . 4_554
H(8) H(11) 3.39(2) ? . 4_454
H(8) H(12) 3.32(2) ? . 4_454
H(8) H(17) 2.97(3) ? . 4_554
H(8) H(19) 2.93(3) ? . 4_554
H(8) H(21) 2.979 ? . 4_554
H(8) H(22) 3.392 ? . 4_554
H(9) C(24) 3.504(16) ? . 1_655
H(9) C(25) 3.517(18) ? . 4_554
H(9) H(6) 3.21(2) ? . 4_554
H(9) H(16) 2.866 ? . 1_655
H(9) H(19) 2.79(2) ? . 4_554
H(9) H(20) 3.273 ? . 1_655
H(9) H(21) 2.644 ? . 4_554
H(10) C(29) 3.314(17) ? . 4_555
H(10) H(24) 2.695 ? . 4_555
H(10) H(26) 3.122 ? . 4_555
H(11) O(1) 2.37(2) ? . 4_555
H(11) N(5) 3.29(2) ? . 4_555
H(11) C(15) 3.41(2) ? . 4_555
H(11) C(24) 3.16(2) ? . 4_555
H(11) C(29) 3.50(2) ? . 4_555
H(11) H(8) 3.39(2) ? . 4_555
H(11) H(14) 2.54(3) ? . 4_555
H(11) H(15) 3.054 ? . 4_555
H(11) H(17) 3.52(3) ? . 1_655
H(11) H(20) 2.473 ? . 4_555
H(11) H(24) 3.428 ? . 4_555
H(11) H(26) 2.740 ? . 4_555
H(12) O(1) 2.87(2) ? . 4_555
H(12) O(2) 3.515(17) ? . 4_555
H(12) C(26) 3.15(2) ? . 2_655
H(12) C(28) 3.11(2) ? . 2_655
H(12) C(31) 3.59(2) ? . 3_765
H(12) H(3) 2.75(2) ? . 2_655
H(12) H(4) 2.71(3) ? . 2_655
H(12) H(7) 2.93(2) ? . 4_555
H(12) H(8) 3.32(2) ? . 4_555
H(12) H(17) 3.26(3) ? . 1_655
H(12) H(27) 2.921 ? . 3_765
H(13) H(4) 3.15(3) ? . 2_655
H(13) H(16) 2.822 ? . 1_655
H(13) H(17) 3.44(3) ? . 1_655
H(13) H(27) 2.759 ? . 3_765
H(13) H(31) 3.518 ? . 3_765
H(14) C(12) 3.23(2) ? . 4_454
H(14) H(11) 2.54(3) ? . 4_454
H(14) H(19) 3.36(3) ? . 4_554
H(15) C(32) 3.353 ? . 3_665
H(15) H(11) 3.054 ? . 4_454
H(15) H(30) 3.590 ? . 3_665
H(15) H(31) 2.435 ? . 3_665
H(16) C(9) 2.943 ? . 1_455
H(16) C(18) 3.230 ? . 1_455
H(16) C(22) 3.478 ? . 1_455
H(16) H(9) 2.866 ? . 1_455
H(16) H(13) 2.822 ? . 1_455
H(16) H(27) 3.472 ? . 3_665
H(16) H(31) 2.866 ? . 3_665
H(17) C(6) 3.46(2) ? . 1_455
H(17) C(9) 2.94(2) ? . 1_455
H(17) C(10) 3.35(2) ? . 1_455
H(17) C(12) 3.04(2) ? . 1_455
H(17) C(14) 2.81(2) ? . 1_455
H(17) C(18) 3.28(2) ? . 1_455
H(17) C(22) 3.59(2) ? . 4_455
H(17) H(8) 2.97(3) ? . 4_455
H(17) H(11) 3.52(3) ? . 1_455
H(17) H(12) 3.26(3) ? . 1_455
H(17) H(13) 3.44(3) ? . 1_455
H(18) C(6) 3.52(2) ? . 1_455
H(18) C(19) 3.25(2) ? . 3_655
H(18) C(27) 3.09(2) ? . 3_655
H(18) H(1) 3.04(3) ? . 3_655
H(18) H(2) 2.63(2) ? . 3_655
H(19) O(3) 2.86(2) ? . 4_455
H(19) N(5) 2.84(2) ? . 4_455
H(19) C(20) 2.83(2) ? . 4_455
H(19) C(22) 3.04(2) ? . 4_455
H(19) H(8) 2.93(3) ? . 4_455
H(19) H(9) 2.79(2) ? . 4_455
H(19) H(14) 3.36(3) ? . 4_455
H(19) H(29) 3.265 ? . 4_455
H(20) C(12) 3.253 ? . 4_454
H(20) H(2) 3.509 ? . 3_655
H(20) H(9) 3.273 ? . 1_455
H(20) H(11) 2.473 ? . 4_454
H(20) H(21) 3.586 ? . 4_454
H(21) C(22) 3.258 ? . 4_455
H(21) H(3) 3.373 ? . 2_655
H(21) H(8) 2.979 ? . 4_455
H(21) H(9) 2.644 ? . 4_455
H(21) H(20) 3.586 ? . 4_555
H(22) C(28) 3.556 ? . 2_655
H(22) H(2) 3.465 ? . 2_655
H(22) H(3) 2.895 ? . 2_655
H(22) H(8) 3.392 ? . 4_455
H(22) H(27) 3.533 ? . 3_665
H(22) H(28) 2.921 ? . 3_665
H(22) H(31) 3.367 ? . 3_665
H(23) H(3) 2.794 ? . 2_655
H(24) C(10) 3.254 ? . 4_454
H(24) C(27) 3.450 ? . 4_454
H(24) C(28) 3.435 ? . 4_454
H(24) H(10) 2.695 ? . 4_454
H(24) H(11) 3.428 ? . 4_454
H(25) C(26) 3.547 ? . 4_454
H(25) C(28) 3.414 ? . 4_454
H(25) C(32) 3.205 ? . 3_665
H(25) H(3) 3.390 ? . 4_454
H(25) H(25) 3.466 ? . 3_665
H(25) H(30) 2.430 ? . 3_665
H(25) H(31) 3.193 ? . 3_665
H(26) C(10) 3.524 ? . 4_454
H(26) C(12) 3.369 ? . 4_454
H(26) H(10) 3.122 ? . 4_454
H(26) H(11) 2.740 ? . 4_454
H(26) H(30) 3.453 ? . 3_665
H(26) H(31) 3.577 ? . 3_665
H(27) O(2) 3.597 ? . 2_654
H(27) C(9) 3.420 ? . 3_765
H(27) C(14) 3.554 ? . 3_765
H(27) H(4) 2.768 ? . 4_554
H(27) H(12) 2.921 ? . 3_765
H(27) H(13) 2.759 ? . 3_765
H(27) H(16) 3.472 ? . 3_665
H(27) H(22) 3.533 ? . 3_665
H(27) H(32) 3.551 ? . 3_765
H(28) O(2) 2.746 ? . 2_654
H(28) C(27) 3.525 ? . 4_454
H(28) H(1) 3.566 ? . 2_654
H(28) H(2) 3.342 ? . 4_454
H(28) H(22) 2.921 ? . 3_665
H(29) O(2) 3.279 ? . 2_654
H(29) C(17) 3.242 ? . 4_554
H(29) C(26) 3.432 ? . 4_554
H(29) H(1) 3.165 ? . 2_654
H(29) H(4) 2.745 ? . 4_554
H(29) H(5) 2.525 ? . 4_554
H(29) H(6) 3.461 ? . 4_554
H(29) H(7) 3.127 ? . 2_654
H(29) H(19) 3.265 ? . 4_554
H(30) C(29) 3.308 ? . 3_665
H(30) H(4) 3.322 ? . 2_655
H(30) H(15) 3.590 ? . 3_665
H(30) H(25) 2.430 ? . 3_665
H(30) H(26) 3.453 ? . 3_665
H(30) H(30) 3.093 ? . 3_665
H(31) O(3) 3.441 ? . 3_765
H(31) C(24) 3.073 ? . 3_665
H(31) H(13) 3.518 ? . 3_765
H(31) H(15) 2.435 ? . 3_665
H(31) H(16) 2.866 ? . 3_665
H(31) H(22) 3.367 ? . 3_665
H(31) H(25) 3.193 ? . 3_665
H(31) H(26) 3.577 ? . 3_665
H(32) O(3) 2.983 ? . 3_765
H(32) H(4) 2.918 ? . 2_655
H(32) H(27) 3.551 ? . 3_765
H(32) H(32) 3.120 ? . 3_765


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N(5) H(14) O(1) . . . 3.369(3) 0.93(2) 2.57(2) 144(2) no

#==============================================================================

# Responses to A-level alerts
# start Validation Reply Form

_vrf_DIFMN02__136327_1           
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
         _refine_diff_density_min given =    -18.400
         Test value =     -1.600
RESPONSE:
Altough the residual density is out of border but there is no doubt about 
the chemical structure taking into account other evidences, e.g. NMR. The 
error maybe due to crystal imperfections.
;
_vrf_PLAT029__136327_1           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.846 Why?
RESPONSE:
108 images were recorded.
;
_vrf_PLAT097__136327_1           
;
PROBLEM: Large Reported Max. (Positive) Residual Density 7.36 eA-3
RESPONSE:
Altough the residual density is out of border but there is no doubt about 
the chemical structure taking into account other evidences, e.g. NMR. The 
error maybe due to crystal imperfections.
;
_vrf_PLAT098__136327_1           
;
PROBLEM: Large Reported Min. (Negative) Residual Density -18.40 eA-3
RESPONSE:
Altough the residual density is out of border but there is no doubt about 
the chemical structure taking into account other evidences, e.g. NMR. The 
error maybe due to crystal imperfections.
;
_vrf_PLAT203__136327_1           
;
PROBLEM: Negative Isotropic ADP for H10 ........... -0.013 Report
RESPONSE:
H10 was isotropically refined, however, its reflection was weak.
;
_vrf_PLAT213__136327_1           
;
PROBLEM: Atom C31 has ADP max/min Ratio ..... 15.9 prolat
RESPONSE:
One of the aliphatic chains has too much freedom to move in the crystal, however,
there is no doubt about the chemical structure taking into account other evidences, 
e.g. NMR. The error maybe due to crystal imperfections.
;
_vrf_PLAT703__136327_1           
;
PROBLEM: Torsion Calc for several atoms.
RESPONSE:
One of the aliphatic chains has too much freedom to move in the crystal, however,
there is no doubt about the chemical structure taking into account other evidences, 
e.g. NMR. The error maybe due to crystal imperfections.
;

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

####################################################################### 
# 
# 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__127462_2
_database_code_depnum_ccdc_archive 'CCDC 2082959'
loop_
_audit_author_name
_audit_author_address
'Andras Dancso'
;Egis Pharmaceuticals PLC
Hungary
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C28 H32 N2 O7 '
_chemical_formula_moiety         'C28 H32 N2 O7 '
_chemical_formula_weight         508.57
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z

#------------------------------------------------------------------------------

_cell_length_a                   7.7233(8)
_cell_length_b                   23.323(2)
_cell_length_c                   30.276(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5453.7(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6513
_cell_measurement_theta_min      6.7
_cell_measurement_theta_max      51.9
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160.00
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.961

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            56860
_diffrn_reflns_av_R_equivalents  0.160
_diffrn_reflns_theta_max         71.64
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        71.64
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       34

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement using reflections with F² > 2.0 sigma(F²).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5271
_reflns_number_gt                17935
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.1747
_refine_ls_wR_factor_ref         0.2345
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         18308
_refine_ls_number_parameters     366
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    16.3410    4.4381    10.9630
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         16.70
_refine_diff_density_min         -46.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O(1) O -0.1635(4) 0.06781(14) 0.50119(12) 0.0654(14) Uani 1.00 1 d . . .
O(2) O -0.0291(4) 0.09040(16) 0.43598(12) 0.0671(14) Uani 1.00 1 d . . .
O(3) O -0.1797(5) 0.43843(17) 0.48780(19) 0.1032(19) Uani 1.00 1 d . . .
O(4) O -0.0666(10) 0.0350(2) 0.6133(2) 0.242(3) Uani 1.00 1 d . . .
O(5) O 0.3582(4) 0.22186(16) 0.61053(11) 0.0719(14) Uani 1.00 1 d . . .
O(7) O -0.0242(4) 0.35221(14) 0.48591(12) 0.0691(14) Uani 1.00 1 d . . .
O(8) O -0.0720(4) 0.24169(12) 0.60767(12) 0.0692(14) Uani 1.00 1 d . . .
N(1) N 0.2279(5) 0.30583(16) 0.61698(16) 0.0530(16) Uani 1.00 1 d . . .
N(2) N -0.0833(7) 0.1241(2) 0.62055(19) 0.083(2) Uani 1.00 1 d . . .
C(1) C -0.0868(6) 0.1545(2) 0.54114(19) 0.063(2) Uani 1.00 1 d . . .
C(2) C 0.0860(5) 0.2162(2) 0.49630(13) 0.0385(17) Uani 1.00 1 d . . .
C(10) C -0.0209(8) 0.3763(3) 0.52538(18) 0.083(2) Uani 1.00 1 d . . .
C(11) C -0.1176(6) 0.0464(2) 0.4590(2) 0.058(2) Uani 1.00 1 d . . .
C(12) C -0.0857(5) 0.12010(17) 0.5070(2) 0.0362(16) Uani 1.00 1 d . . .
C(13) C -0.1238(7) 0.4582(2) 0.5697(2) 0.087(2) Uani 1.00 1 d . . .
C(14) C 0.0860(6) 0.1834(2) 0.46054(16) 0.0503(19) Uani 1.00 1 d . . .
C(15) C 0.0103(5) 0.2064(2) 0.53810(12) 0.0475(16) Uani 1.00 1 d . . .
C(16) C 0.3323(7) 0.2656(2) 0.6322(2) 0.055(2) Uani 1.00 1 d . . .
C(17) C 0.0518(5) 0.38134(19) 0.6032(2) 0.063(2) Uani 1.00 1 d . . .
C(18) C 0.0201(5) 0.2451(2) 0.57496(17) 0.0297(17) Uani 1.00 1 d . . .
C(20) C 0.1449(6) 0.2961(2) 0.57198(17) 0.050(2) Uani 1.00 1 d . . .
C(21) C -0.0016(7) 0.1357(2) 0.4656(2) 0.058(2) Uani 1.00 1 d . . .
C(22) C 0.0503(7) 0.3543(2) 0.5614(2) 0.068(2) Uani 1.00 1 d . . .
C(23) C -0.1099(7) 0.4282(2) 0.5310(3) 0.090(2) Uani 1.00 1 d . . .
C(24) C -0.0387(7) 0.4303(2) 0.6055(2) 0.082(2) Uani 1.00 1 d . . .
C(25) C 0.4395(10) 0.2749(3) 0.6762(2) 0.089(3) Uani 1.00 1 d . . .
C(26) C 0.1528(6) 0.3543(2) 0.63809(19) 0.077(2) Uani 1.00 1 d . . .
C(27) C -0.1927(7) 0.1348(2) 0.5833(2) 0.080(2) Uani 1.00 1 d . . .
C(28) C -0.1192(7) 0.3901(2) 0.4625(2) 0.084(2) Uani 1.00 1 d . . .
C(29) C 0.0722(10) 0.0717(2) 0.6770(2) 0.086(3) Uani 1.00 1 d . . .
C(30) C -0.0283(10) 0.0765(3) 0.6354(2) 0.105(3) Uani 1.00 1 d . . .
C(31) C 0.5516(8) 0.2220(3) 0.68377(19) 0.125(3) Uani 1.00 1 d . . .
C(32) C 0.5632(8) 0.3258(2) 0.66918(18) 0.114(3) Uani 1.00 1 d . . .
C(34) C 0.3216(8) 0.2842(2) 0.7158(2) 0.129(3) Uani 1.00 1 d . . .
C(40) C 0.0143(13) 0.0205(3) 0.7021(2) 0.263(5) Uani 1.00 1 d . . .
C(42) C 0.2525(12) 0.0616(4) 0.6638(2) 0.244(5) Uani 1.00 1 d . . .
C(45) C 0.0653(10) 0.1242(3) 0.7052(2) 0.193(4) Uani 1.00 1 d . . .
H(1) H -0.0526 0.1595 0.6339 0.100 Uiso 1.00 1 c R . .
H(2) H 0.1482 0.2513 0.4951 0.046 Uiso 1.00 1 c R . .
H(3) H -0.1838 0.4937 0.5713 0.104 Uiso 1.00 1 c R . .
H(4) H 0.1375 0.1935 0.4331 0.060 Uiso 1.00 1 c R . .
H(5) H -0.0469 0.4486 0.6334 0.099 Uiso 1.00 1 c R . .
H(6) H 0.2353 0.2901 0.5512 0.061 Uiso 1.00 1 c R . .
H(7) H -0.0466 0.0133 0.4619 0.069 Uiso 1.00 1 c R . .
H(8) H -0.2198 0.0367 0.4432 0.069 Uiso 1.00 1 c R . .
H(9) H 0.0794 0.3425 0.6616 0.092 Uiso 1.00 1 c R . .
H(10) H 0.2393 0.3794 0.6492 0.092 Uiso 1.00 1 c R . .
H(11) H -0.2489 0.0998 0.5763 0.097 Uiso 1.00 1 c R . .
H(12) H -0.2772 0.1634 0.5893 0.096 Uiso 1.00 1 c R . .
H(13) H -0.2165 0.3712 0.4501 0.100 Uiso 1.00 1 c R . .
H(14) H -0.0481 0.4048 0.4396 0.100 Uiso 1.00 1 c R . .
H(15) H 0.4855 0.1961 0.7012 0.150 Uiso 1.00 1 c R . .
H(16) H 0.6601 0.2287 0.6976 0.150 Uiso 1.00 1 c R . .
H(17) H 0.5698 0.2059 0.6553 0.150 Uiso 1.00 1 c R . .
H(18) H 0.6684 0.3127 0.6564 0.137 Uiso 1.00 1 c R . .
H(19) H 0.5877 0.3464 0.6955 0.137 Uiso 1.00 1 c R . .
H(20) H 0.5049 0.3501 0.6489 0.137 Uiso 1.00 1 c R . .
H(21) H 0.2890 0.3232 0.7194 0.154 Uiso 1.00 1 c R . .
H(22) H 0.3721 0.2706 0.7425 0.154 Uiso 1.00 1 c R . .
H(23) H 0.2220 0.2620 0.7091 0.154 Uiso 1.00 1 c R . .
H(24) H -0.0613 0.0360 0.7238 0.315 Uiso 1.00 1 c R . .
H(25) H 0.1052 0.0001 0.7163 0.315 Uiso 1.00 1 c R . .
H(26) H -0.0485 -0.0049 0.6835 0.315 Uiso 1.00 1 c R . .
H(27) H 0.2805 0.0236 0.6551 0.293 Uiso 1.00 1 c R . .
H(28) H 0.3259 0.0730 0.6874 0.293 Uiso 1.00 1 c R . .
H(29) H 0.2685 0.0868 0.6394 0.293 Uiso 1.00 1 c R . .
H(30) H 0.1546 0.1503 0.6973 0.231 Uiso 1.00 1 c R . .
H(31) H 0.0761 0.1144 0.7355 0.231 Uiso 1.00 1 c R . .
H(32) H -0.0442 0.1416 0.7002 0.231 Uiso 1.00 1 c R . .



#==============================================================================

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O(1) C(11) 1.417(6) ? . .
O(1) C(12) 1.371(5) ? . .
O(2) C(11) 1.416(6) ? . .
O(2) C(21) 1.402(6) ? . .
O(3) C(23) 1.435(10) ? . .
O(3) C(28) 1.441(7) ? . .
O(4) C(30) 1.212(10) ? . .
O(5) C(16) 1.229(6) ? . .
O(7) C(10) 1.320(7) ? . .
O(7) C(28) 1.348(6) ? . .
O(8) C(18) 1.222(6) ? . .
N(1) C(16) 1.321(7) ? . .
N(1) C(20) 1.523(6) ? . .
N(1) C(26) 1.423(6) ? . .
N(2) C(27) 1.432(8) ? . .
N(2) C(30) 1.270(10) ? . .
N(2) H(1) 0.950 ? . .
C(1) C(12) 1.309(7) ? . .
C(1) C(15) 1.427(6) ? . .
C(1) C(27) 1.584(8) ? . .
C(2) C(14) 1.326(6) ? . .
C(2) C(15) 1.413(5) ? . .
C(2) H(2) 0.950 ? . .
C(10) C(22) 1.324(8) ? . .
C(10) C(23) 1.403(9) ? . .
C(11) H(7) 0.950 ? . .
C(11) H(8) 0.950 ? . .
C(12) C(21) 1.456(8) ? . .
C(13) C(23) 1.368(11) ? . .
C(13) C(24) 1.425(9) ? . .
C(13) H(3) 0.950 ? . .
C(14) C(21) 1.311(7) ? . .
C(14) H(4) 0.950 ? . .
C(15) C(18) 1.438(6) ? . .
C(16) C(25) 1.581(10) ? . .
C(17) C(22) 1.414(8) ? . .
C(17) C(24) 1.341(7) ? . .
C(17) C(26) 1.457(7) ? . .
C(18) C(20) 1.534(6) ? . .
C(20) C(22) 1.574(7) ? . .
C(20) H(6) 0.950 ? . .
C(24) H(5) 0.950 ? . .
C(25) C(31) 1.525(10) ? . .
C(25) C(32) 1.538(10) ? . .
C(25) C(34) 1.523(10) ? . .
C(26) H(9) 0.950 ? . .
C(26) H(10) 0.950 ? . .
C(27) H(11) 0.950 ? . .
C(27) H(12) 0.950 ? . .
C(28) H(13) 0.950 ? . .
C(28) H(14) 0.950 ? . .
C(29) C(30) 1.482(11) ? . .
C(29) C(40) 1.487(11) ? . .
C(29) C(42) 1.468(12) ? . .
C(29) C(45) 1.494(10) ? . .
C(31) H(15) 0.950 ? . .
C(31) H(16) 0.950 ? . .
C(31) H(17) 0.950 ? . .
C(32) H(18) 0.950 ? . .
C(32) H(19) 0.950 ? . .
C(32) H(20) 0.950 ? . .
C(34) H(21) 0.950 ? . .
C(34) H(22) 0.950 ? . .
C(34) H(23) 0.950 ? . .
C(40) H(24) 0.950 ? . .
C(40) H(25) 0.950 ? . .
C(40) H(26) 0.950 ? . .
C(42) H(27) 0.950 ? . .
C(42) H(28) 0.950 ? . .
C(42) H(29) 0.950 ? . .
C(45) H(30) 0.950 ? . .
C(45) H(31) 0.950 ? . .
C(45) H(32) 0.950 ? . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(11) O(1) C(12) 108.6(3) ? . . .
C(11) O(2) C(21) 107.7(4) ? . . .
C(23) O(3) C(28) 103.4(4) ? . . .
C(10) O(7) C(28) 102.0(4) ? . . .
C(16) N(1) C(20) 117.7(4) ? . . .
C(16) N(1) C(26) 131.1(5) ? . . .
C(20) N(1) C(26) 110.4(3) ? . . .
C(27) N(2) C(30) 129.0(6) ? . . .
C(27) N(2) H(1) 109.2 ? . . .
C(30) N(2) H(1) 121.8 ? . . .
C(12) C(1) C(15) 117.7(4) ? . . .
C(12) C(1) C(27) 117.6(4) ? . . .
C(15) C(1) C(27) 124.7(4) ? . . .
C(14) C(2) C(15) 129.7(4) ? . . .
C(14) C(2) H(2) 117.7 ? . . .
C(15) C(2) H(2) 112.6 ? . . .
O(7) C(10) C(22) 126.0(6) ? . . .
O(7) C(10) C(23) 117.8(6) ? . . .
C(22) C(10) C(23) 116.0(6) ? . . .
O(1) C(11) O(2) 108.0(3) ? . . .
O(1) C(11) H(7) 110.3 ? . . .
O(1) C(11) H(8) 109.2 ? . . .
O(2) C(11) H(7) 110.8 ? . . .
O(2) C(11) H(8) 109.0 ? . . .
H(7) C(11) H(8) 109.5 ? . . .
O(1) C(12) C(1) 130.0(4) ? . . .
O(1) C(12) C(21) 108.0(4) ? . . .
C(1) C(12) C(21) 122.0(4) ? . . .
C(23) C(13) C(24) 112.4(5) ? . . .
C(23) C(13) H(3) 121.9 ? . . .
C(24) C(13) H(3) 125.6 ? . . .
C(2) C(14) C(21) 113.2(4) ? . . .
C(2) C(14) H(4) 124.8 ? . . .
C(21) C(14) H(4) 121.9 ? . . .
C(1) C(15) C(2) 114.4(4) ? . . .
C(1) C(15) C(18) 120.7(4) ? . . .
C(2) C(15) C(18) 124.9(4) ? . . .
O(5) C(16) N(1) 120.1(5) ? . . .
O(5) C(16) C(25) 118.6(5) ? . . .
N(1) C(16) C(25) 121.0(5) ? . . .
C(22) C(17) C(24) 115.0(5) ? . . .
C(22) C(17) C(26) 117.4(4) ? . . .
C(24) C(17) C(26) 127.5(5) ? . . .
O(8) C(18) C(15) 123.9(4) ? . . .
O(8) C(18) C(20) 117.7(4) ? . . .
C(15) C(18) C(20) 118.3(4) ? . . .
N(1) C(20) C(18) 109.1(3) ? . . .
N(1) C(20) C(22) 104.5(3) ? . . .
N(1) C(20) H(6) 107.8 ? . . .
C(18) C(20) C(22) 112.9(4) ? . . .
C(18) C(20) H(6) 112.6 ? . . .
C(22) C(20) H(6) 109.5 ? . . .
O(2) C(21) C(12) 107.1(4) ? . . .
O(2) C(21) C(14) 130.0(5) ? . . .
C(12) C(21) C(14) 122.9(5) ? . . .
C(10) C(22) C(17) 124.6(5) ? . . .
C(10) C(22) C(20) 134.0(5) ? . . .
C(17) C(22) C(20) 101.4(4) ? . . .
O(3) C(23) C(10) 102.6(6) ? . . .
O(3) C(23) C(13) 131.7(4) ? . . .
C(10) C(23) C(13) 125.7(7) ? . . .
C(13) C(24) C(17) 126.1(5) ? . . .
C(13) C(24) H(5) 116.2 ? . . .
C(17) C(24) H(5) 117.7 ? . . .
C(16) C(25) C(31) 108.2(5) ? . . .
C(16) C(25) C(32) 108.4(5) ? . . .
C(16) C(25) C(34) 111.7(6) ? . . .
C(31) C(25) C(32) 107.0(6) ? . . .
C(31) C(25) C(34) 109.6(5) ? . . .
C(32) C(25) C(34) 111.7(5) ? . . .
N(1) C(26) C(17) 103.7(4) ? . . .
N(1) C(26) H(9) 110.5 ? . . .
N(1) C(26) H(10) 111.2 ? . . .
C(17) C(26) H(9) 110.4 ? . . .
C(17) C(26) H(10) 111.5 ? . . .
H(9) C(26) H(10) 109.5 ? . . .
N(2) C(27) C(1) 112.4(4) ? . . .
N(2) C(27) H(11) 107.1 ? . . .
N(2) C(27) H(12) 112.1 ? . . .
C(1) C(27) H(11) 107.8 ? . . .
C(1) C(27) H(12) 107.9 ? . . .
H(11) C(27) H(12) 109.5 ? . . .
O(3) C(28) O(7) 114.2(5) ? . . .
O(3) C(28) H(13) 108.5 ? . . .
O(3) C(28) H(14) 107.0 ? . . .
O(7) C(28) H(13) 109.6 ? . . .
O(7) C(28) H(14) 107.9 ? . . .
H(13) C(28) H(14) 109.5 ? . . .
C(30) C(29) C(40) 109.7(6) ? . . .
C(30) C(29) C(42) 106.2(6) ? . . .
C(30) C(29) C(45) 113.9(6) ? . . .
C(40) C(29) C(42) 107.2(7) ? . . .
C(40) C(29) C(45) 110.8(6) ? . . .
C(42) C(29) C(45) 108.7(6) ? . . .
O(4) C(30) N(2) 114.9(7) ? . . .
O(4) C(30) C(29) 122.4(7) ? . . .
N(2) C(30) C(29) 122.8(7) ? . . .
C(25) C(31) H(15) 107.0 ? . . .
C(25) C(31) H(16) 115.7 ? . . .
C(25) C(31) H(17) 105.5 ? . . .
H(15) C(31) H(16) 109.5 ? . . .
H(15) C(31) H(17) 109.5 ? . . .
H(16) C(31) H(17) 109.5 ? . . .
C(25) C(32) H(18) 110.0 ? . . .
C(25) C(32) H(19) 113.5 ? . . .
C(25) C(32) H(20) 104.8 ? . . .
H(18) C(32) H(19) 109.5 ? . . .
H(18) C(32) H(20) 109.5 ? . . .
H(19) C(32) H(20) 109.5 ? . . .
C(25) C(34) H(21) 112.5 ? . . .
C(25) C(34) H(22) 112.1 ? . . .
C(25) C(34) H(23) 103.6 ? . . .
H(21) C(34) H(22) 109.5 ? . . .
H(21) C(34) H(23) 109.5 ? . . .
H(22) C(34) H(23) 109.5 ? . . .
C(29) C(40) H(24) 103.5 ? . . .
C(29) C(40) H(25) 114.3 ? . . .
C(29) C(40) H(26) 110.4 ? . . .
H(24) C(40) H(25) 109.5 ? . . .
H(24) C(40) H(26) 109.5 ? . . .
H(25) C(40) H(26) 109.5 ? . . .
C(29) C(42) H(27) 116.2 ? . . .
C(29) C(42) H(28) 108.4 ? . . .
C(29) C(42) H(29) 103.6 ? . . .
H(27) C(42) H(28) 109.5 ? . . .
H(27) C(42) H(29) 109.5 ? . . .
H(28) C(42) H(29) 109.5 ? . . .
C(29) C(45) H(30) 110.8 ? . . .
C(29) C(45) H(31) 110.6 ? . . .
C(29) C(45) H(32) 106.9 ? . . .
H(30) C(45) H(31) 109.5 ? . . .
H(30) C(45) H(32) 109.5 ? . . .
H(31) C(45) H(32) 109.5 ? . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(11) O(1) C(12) C(1) -177.2(5) ? . . . .
C(11) O(1) C(12) C(21) 5.3(5) ? . . . .
C(12) O(1) C(11) O(2) -7.9(4) ? . . . .
C(11) O(2) C(21) C(12) -4.2(5) ? . . . .
C(11) O(2) C(21) C(14) 174.6(5) ? . . . .
C(21) O(2) C(11) O(1) 7.4(5) ? . . . .
C(23) O(3) C(28) O(7) 1.7(5) ? . . . .
C(28) O(3) C(23) C(10) -1.4(6) ? . . . .
C(28) O(3) C(23) C(13) -178.9(6) ? . . . .
C(10) O(7) C(28) O(3) -1.2(6) ? . . . .
C(28) O(7) C(10) C(22) 176.8(6) ? . . . .
C(28) O(7) C(10) C(23) 0.2(7) ? . . . .
C(16) N(1) C(20) C(18) 67.1(5) ? . . . .
C(16) N(1) C(20) C(22) -172.3(4) ? . . . .
C(20) N(1) C(16) O(5) -2.3(7) ? . . . .
C(20) N(1) C(16) C(25) 173.0(5) ? . . . .
C(16) N(1) C(26) C(17) 178.3(5) ? . . . .
C(26) N(1) C(16) O(5) 166.5(5) ? . . . .
C(26) N(1) C(16) C(25) -18.2(9) ? . . . .
C(20) N(1) C(26) C(17) -12.3(5) ? . . . .
C(26) N(1) C(20) C(18) -103.8(4) ? . . . .
C(26) N(1) C(20) C(22) 16.8(5) ? . . . .
C(27) N(2) C(30) O(4) 8.2(11) ? . . . .
C(27) N(2) C(30) C(29) -174.2(7) ? . . . .
C(30) N(2) C(27) C(1) -102.7(7) ? . . . .
C(12) C(1) C(15) C(2) 3.1(7) ? . . . .
C(12) C(1) C(15) C(18) -177.6(4) ? . . . .
C(15) C(1) C(12) O(1) 179.3(4) ? . . . .
C(15) C(1) C(12) C(21) -3.4(7) ? . . . .
C(12) C(1) C(27) N(2) 115.6(5) ? . . . .
C(27) C(1) C(12) O(1) -1.1(8) ? . . . .
C(27) C(1) C(12) C(21) 176.2(4) ? . . . .
C(15) C(1) C(27) N(2) -64.9(6) ? . . . .
C(27) C(1) C(15) C(2) -176.5(4) ? . . . .
C(27) C(1) C(15) C(18) 2.8(7) ? . . . .
C(14) C(2) C(15) C(1) -1.9(7) ? . . . .
C(14) C(2) C(15) C(18) 178.8(4) ? . . . .
C(15) C(2) C(14) C(21) 1.0(8) ? . . . .
O(7) C(10) C(22) C(17) 179.5(5) ? . . . .
O(7) C(10) C(22) C(20) -3.5(12) ? . . . .
O(7) C(10) C(23) O(3) 0.8(7) ? . . . .
O(7) C(10) C(23) C(13) 178.5(5) ? . . . .
C(22) C(10) C(23) O(3) -176.0(6) ? . . . .
C(22) C(10) C(23) C(13) 1.7(10) ? . . . .
C(23) C(10) C(22) C(17) -4.0(10) ? . . . .
C(23) C(10) C(22) C(20) 173.0(6) ? . . . .
O(1) C(12) C(21) O(2) -0.7(5) ? . . . .
O(1) C(12) C(21) C(14) -179.6(5) ? . . . .
C(1) C(12) C(21) O(2) -178.5(4) ? . . . .
C(1) C(12) C(21) C(14) 2.6(8) ? . . . .
C(23) C(13) C(24) C(17) 3.7(8) ? . . . .
C(24) C(13) C(23) O(3) 175.7(5) ? . . . .
C(24) C(13) C(23) C(10) -1.4(8) ? . . . .
C(2) C(14) C(21) O(2) -179.8(4) ? . . . .
C(2) C(14) C(21) C(12) -1.1(7) ? . . . .
C(1) C(15) C(18) O(8) -14.0(7) ? . . . .
C(1) C(15) C(18) C(20) 171.2(4) ? . . . .
C(2) C(15) C(18) O(8) 165.2(4) ? . . . .
C(2) C(15) C(18) C(20) -9.6(7) ? . . . .
O(5) C(16) C(25) C(31) -3.7(8) ? . . . .
O(5) C(16) C(25) C(32) 112.2(6) ? . . . .
O(5) C(16) C(25) C(34) -122.1(6) ? . . . .
N(1) C(16) C(25) C(31) -178.9(5) ? . . . .
N(1) C(16) C(25) C(32) -63.0(8) ? . . . .
N(1) C(16) C(25) C(34) 62.7(8) ? . . . .
C(22) C(17) C(24) C(13) -6.0(8) ? . . . .
C(24) C(17) C(22) C(10) 6.0(9) ? . . . .
C(24) C(17) C(22) C(20) -171.8(4) ? . . . .
C(22) C(17) C(26) N(1) 2.4(6) ? . . . .
C(26) C(17) C(22) C(10) -174.2(5) ? . . . .
C(26) C(17) C(22) C(20) 8.0(6) ? . . . .
C(24) C(17) C(26) N(1) -177.8(5) ? . . . .
C(26) C(17) C(24) C(13) 174.2(5) ? . . . .
O(8) C(18) C(20) N(1) 41.6(5) ? . . . .
O(8) C(18) C(20) C(22) -71.7(6) ? . . . .
C(15) C(18) C(20) N(1) -143.4(4) ? . . . .
C(15) C(18) C(20) C(22) 103.4(5) ? . . . .
N(1) C(20) C(22) C(10) 168.6(7) ? . . . .
N(1) C(20) C(22) C(17) -14.1(5) ? . . . .
C(18) C(20) C(22) C(10) -74.0(9) ? . . . .
C(18) C(20) C(22) C(17) 103.4(5) ? . . . .
C(40) C(29) C(30) O(4) -39.5(12) ? . . . .
C(40) C(29) C(30) N(2) 143.2(8) ? . . . .
C(42) C(29) C(30) O(4) 73.9(10) ? . . . .
C(42) C(29) C(30) N(2) -103.3(9) ? . . . .
C(45) C(29) C(30) O(4) -167.6(8) ? . . . .
C(45) C(29) C(30) N(2) 15.1(12) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) O(3) 3.277(5) ? . 2_445
O(1) O(7) 3.375(4) ? . 6_456
O(1) C(10) 3.157(7) ? . 6_456
O(1) C(22) 3.431(6) ? . 6_456
O(1) C(23) 3.583(7) ? . 6_456
O(1) H(3) 2.981 ? . 2_445
O(1) H(7) 2.732 ? . 5_556
O(1) H(14) 3.528 ? . 6_456
O(2) O(4) 3.366(6) ? . 5_556
O(2) N(1) 3.457(5) ? . 6_456
O(2) C(13) 3.334(6) ? . 6_556
O(2) C(17) 3.509(5) ? . 6_456
O(2) C(22) 3.496(6) ? . 6_456
O(2) C(23) 3.417(7) ? . 6_556
O(2) C(26) 3.568(6) ? . 6_456
O(2) H(3) 3.318 ? . 6_556
O(2) H(6) 3.352 ? . 6_456
O(2) H(10) 3.216 ? . 6_456
O(2) H(20) 2.932 ? . 6_456
O(3) O(1) 3.277(5) ? . 2_455
O(3) C(11) 3.091(6) ? . 2_455
O(3) C(12) 3.423(5) ? . 6_456
O(3) C(21) 3.341(7) ? . 6_456
O(3) H(7) 2.852 ? . 2_455
O(3) H(7) 3.408 ? . 6_456
O(3) H(8) 2.771 ? . 2_455
O(4) O(2) 3.366(6) ? . 5_556
O(4) C(11) 3.228(8) ? . 5_556
O(4) C(13) 3.268(9) ? . 2_445
O(4) H(3) 2.503 ? . 2_445
O(4) H(7) 2.687 ? . 5_556
O(4) H(8) 3.259 ? . 5_556
O(5) O(7) 3.512(5) ? . 6_556
O(5) C(14) 3.551(6) ? . 6_556
O(5) C(28) 3.426(7) ? . 6_556
O(5) H(4) 3.209 ? . 6_556
O(5) H(12) 3.194 ? . 1_655
O(5) H(13) 2.900 ? . 6_556
O(5) H(14) 3.398 ? . 6_556
O(7) O(1) 3.375(4) ? . 6_556
O(7) O(5) 3.512(5) ? . 6_456
O(7) C(1) 3.480(6) ? . 6_556
O(7) C(2) 3.449(5) ? . 6_456
O(7) C(12) 3.455(5) ? . 6_556
O(7) C(14) 3.519(6) ? . 6_456
O(7) C(27) 3.322(7) ? . 6_556
O(7) H(2) 3.544 ? . 6_456
O(7) H(11) 3.053 ? . 6_556
O(7) H(12) 2.994 ? . 6_556
O(8) H(4) 2.975 ? . 6_456
O(8) H(16) 3.433 ? . 1_455
O(8) H(17) 3.230 ? . 1_455
O(8) H(18) 2.991 ? . 1_455
N(1) O(2) 3.457(5) ? . 6_556
N(1) C(21) 3.532(7) ? . 6_556
N(1) H(4) 3.509 ? . 6_556
N(2) H(13) 3.550 ? . 6_556
N(2) H(17) 3.454 ? . 1_455
C(1) O(7) 3.480(6) ? . 6_456
C(1) H(2) 3.197 ? . 6_456
C(1) H(6) 3.374 ? . 6_456
C(1) H(13) 2.934 ? . 6_556
C(2) O(7) 3.449(5) ? . 6_556
C(2) C(28) 3.589(7) ? . 6_556
C(2) H(2) 3.475 ? . 6_456
C(2) H(6) 3.071 ? . 6_456
C(2) H(13) 3.019 ? . 6_556
C(10) O(1) 3.157(7) ? . 6_556
C(10) C(12) 3.502(7) ? . 6_556
C(10) C(14) 3.367(8) ? . 6_456
C(10) H(4) 3.344 ? . 6_456
C(10) H(8) 3.230 ? . 6_556
C(11) O(3) 3.091(6) ? . 2_445
C(11) O(4) 3.228(8) ? . 5_556
C(11) C(17) 3.592(7) ? . 6_456
C(11) C(22) 3.511(7) ? . 6_456
C(11) H(3) 3.597 ? . 6_556
C(11) H(7) 3.048 ? . 5_556
C(12) O(3) 3.423(5) ? . 6_556
C(12) O(7) 3.455(5) ? . 6_456
C(12) C(10) 3.502(7) ? . 6_456
C(12) C(22) 3.541(7) ? . 6_456
C(12) H(6) 3.067 ? . 6_456
C(12) H(7) 3.409 ? . 5_556
C(12) H(13) 3.141 ? . 6_556
C(13) O(2) 3.334(6) ? . 6_456
C(13) O(4) 3.268(9) ? . 2_455
C(13) H(7) 3.466 ? . 6_456
C(13) H(8) 3.147 ? . 6_556
C(13) H(11) 3.451 ? . 2_455
C(13) H(14) 3.472 ? . 5_566
C(14) O(5) 3.551(6) ? . 6_456
C(14) O(7) 3.519(6) ? . 6_556
C(14) C(10) 3.367(8) ? . 6_556
C(14) C(20) 3.578(6) ? . 6_456
C(14) C(23) 3.515(7) ? . 6_556
C(14) H(6) 2.802 ? . 6_456
C(14) H(13) 3.358 ? . 6_556
C(14) H(18) 3.598 ? . 6_456
C(14) H(20) 3.462 ? . 6_456
C(15) H(2) 3.131 ? . 6_456
C(15) H(6) 3.440 ? . 6_456
C(15) H(13) 2.802 ? . 6_556
C(16) H(4) 3.222 ? . 6_556
C(17) O(2) 3.509(5) ? . 6_556
C(17) C(11) 3.592(7) ? . 6_556
C(17) H(8) 2.955 ? . 6_556
C(18) H(2) 3.571 ? . 6_456
C(18) H(4) 3.293 ? . 6_456
C(18) H(13) 3.475 ? . 6_556
C(20) C(14) 3.578(6) ? . 6_556
C(20) C(21) 3.358(7) ? . 6_556
C(21) O(3) 3.341(7) ? . 6_556
C(21) N(1) 3.532(7) ? . 6_456
C(21) C(20) 3.358(7) ? . 6_456
C(21) C(22) 3.563(8) ? . 6_456
C(21) C(23) 3.374(7) ? . 6_556
C(21) H(6) 2.718 ? . 6_456
C(21) H(13) 3.376 ? . 6_556
C(21) H(20) 3.484 ? . 6_456
C(22) O(1) 3.431(6) ? . 6_556
C(22) O(2) 3.496(6) ? . 6_556
C(22) C(11) 3.511(7) ? . 6_556
C(22) C(12) 3.541(7) ? . 6_556
C(22) C(21) 3.563(8) ? . 6_556
C(22) H(4) 3.381 ? . 6_456
C(22) H(8) 3.104 ? . 6_556
C(23) O(1) 3.583(7) ? . 6_556
C(23) O(2) 3.417(7) ? . 6_456
C(23) C(14) 3.515(7) ? . 6_456
C(23) C(21) 3.374(7) ? . 6_456
C(23) H(8) 3.218 ? . 6_556
C(24) H(8) 2.971 ? . 6_556
C(24) H(27) 3.311 ? . 2_555
C(26) O(2) 3.568(6) ? . 6_556
C(27) O(7) 3.322(7) ? . 6_456
C(27) H(3) 3.446 ? . 2_445
C(27) H(14) 2.978 ? . 6_456
C(27) H(17) 3.297 ? . 1_455
C(28) O(5) 3.426(7) ? . 6_456
C(28) C(2) 3.589(7) ? . 6_456
C(28) H(11) 3.101 ? . 6_556
C(28) H(12) 3.316 ? . 6_556
C(28) H(29) 3.253 ? . 6_456
C(30) H(3) 3.527 ? . 2_445
C(31) H(12) 3.434 ? . 1_655
C(31) H(22) 3.522 ? . 8_556
C(31) H(31) 3.508 ? . 8_556
C(32) H(4) 3.182 ? . 6_556
C(34) H(16) 3.178 ? . 8_456
C(34) H(19) 3.545 ? . 8_456
C(42) H(5) 3.600 ? . 2_545
C(42) H(14) 3.574 ? . 6_556
C(45) H(15) 3.350 ? . 8_456
H(1) H(16) 3.353 ? . 1_455
H(1) H(17) 3.177 ? . 1_455
H(2) O(7) 3.544 ? . 6_556
H(2) C(1) 3.197 ? . 6_556
H(2) C(2) 3.475 ? . 6_556
H(2) C(15) 3.131 ? . 6_556
H(2) C(18) 3.571 ? . 6_556
H(2) H(12) 3.290 ? . 6_556
H(2) H(13) 3.466 ? . 6_556
H(3) O(1) 2.981 ? . 2_455
H(3) O(2) 3.318 ? . 6_456
H(3) O(4) 2.503 ? . 2_455
H(3) C(11) 3.597 ? . 6_456
H(3) C(27) 3.446 ? . 2_455
H(3) C(30) 3.527 ? . 2_455
H(3) H(7) 2.982 ? . 6_456
H(3) H(11) 2.532 ? . 2_455
H(3) H(14) 2.987 ? . 5_566
H(4) O(5) 3.209 ? . 6_456
H(4) O(8) 2.975 ? . 6_556
H(4) N(1) 3.509 ? . 6_456
H(4) C(10) 3.344 ? . 6_556
H(4) C(16) 3.222 ? . 6_456
H(4) C(18) 3.293 ? . 6_556
H(4) C(22) 3.381 ? . 6_556
H(4) C(32) 3.182 ? . 6_456
H(4) H(6) 3.166 ? . 6_456
H(4) H(12) 3.471 ? . 6_556
H(4) H(17) 3.599 ? . 6_456
H(4) H(18) 2.724 ? . 6_456
H(4) H(20) 2.873 ? . 6_456
H(5) C(42) 3.600 ? . 2_555
H(5) H(8) 3.447 ? . 6_556
H(5) H(27) 2.778 ? . 2_555
H(6) O(2) 3.352 ? . 6_556
H(6) C(1) 3.374 ? . 6_556
H(6) C(2) 3.071 ? . 6_556
H(6) C(12) 3.067 ? . 6_556
H(6) C(14) 2.802 ? . 6_556
H(6) C(15) 3.440 ? . 6_556
H(6) C(21) 2.718 ? . 6_556
H(6) H(4) 3.166 ? . 6_556
H(7) O(1) 2.732 ? . 5_556
H(7) O(3) 2.852 ? . 2_445
H(7) O(3) 3.408 ? . 6_556
H(7) O(4) 2.687 ? . 5_556
H(7) C(11) 3.048 ? . 5_556
H(7) C(12) 3.409 ? . 5_556
H(7) C(13) 3.466 ? . 6_556
H(7) H(3) 2.982 ? . 6_556
H(7) H(7) 2.497 ? . 5_556
H(8) O(3) 2.771 ? . 2_445
H(8) O(4) 3.259 ? . 5_556
H(8) C(10) 3.230 ? . 6_456
H(8) C(13) 3.147 ? . 6_456
H(8) C(17) 2.955 ? . 6_456
H(8) C(22) 3.104 ? . 6_456
H(8) C(23) 3.218 ? . 6_456
H(8) C(24) 2.971 ? . 6_456
H(8) H(5) 3.447 ? . 6_456
H(8) H(10) 3.428 ? . 6_456
H(8) H(14) 3.563 ? . 2_445
H(8) H(27) 3.325 ? . 5_556
H(9) H(18) 3.253 ? . 1_455
H(10) O(2) 3.216 ? . 6_556
H(10) H(8) 3.428 ? . 6_556
H(10) H(27) 3.371 ? . 2_555
H(11) O(7) 3.053 ? . 6_456
H(11) C(13) 3.451 ? . 2_445
H(11) C(28) 3.101 ? . 6_456
H(11) H(3) 2.532 ? . 2_445
H(11) H(14) 2.363 ? . 6_456
H(12) O(5) 3.194 ? . 1_455
H(12) O(7) 2.994 ? . 6_456
H(12) C(28) 3.316 ? . 6_456
H(12) C(31) 3.434 ? . 1_455
H(12) H(2) 3.290 ? . 6_456
H(12) H(4) 3.471 ? . 6_456
H(12) H(14) 2.770 ? . 6_456
H(12) H(17) 2.524 ? . 1_455
H(13) O(5) 2.900 ? . 6_456
H(13) N(2) 3.550 ? . 6_456
H(13) C(1) 2.934 ? . 6_456
H(13) C(2) 3.019 ? . 6_456
H(13) C(12) 3.141 ? . 6_456
H(13) C(14) 3.358 ? . 6_456
H(13) C(15) 2.802 ? . 6_456
H(13) C(18) 3.475 ? . 6_456
H(13) C(21) 3.376 ? . 6_456
H(13) H(2) 3.466 ? . 6_456
H(13) H(29) 2.883 ? . 6_456
H(14) O(1) 3.528 ? . 6_556
H(14) O(5) 3.398 ? . 6_456
H(14) C(13) 3.472 ? . 5_566
H(14) C(27) 2.978 ? . 6_556
H(14) C(42) 3.574 ? . 6_456
H(14) H(3) 2.987 ? . 5_566
H(14) H(8) 3.563 ? . 2_455
H(14) H(11) 2.363 ? . 6_556
H(14) H(12) 2.770 ? . 6_556
H(14) H(27) 3.571 ? . 6_456
H(14) H(29) 2.787 ? . 6_456
H(15) C(45) 3.350 ? . 8_556
H(15) H(30) 3.505 ? . 8_556
H(15) H(31) 2.792 ? . 8_556
H(15) H(32) 3.251 ? . 8_556
H(16) O(8) 3.433 ? . 1_655
H(16) C(34) 3.178 ? . 8_556
H(16) H(1) 3.353 ? . 1_655
H(16) H(21) 3.489 ? . 8_556
H(16) H(22) 2.633 ? . 8_556
H(16) H(23) 2.970 ? . 8_556
H(16) H(31) 3.411 ? . 8_556
H(16) H(32) 3.057 ? . 1_655
H(17) O(8) 3.230 ? . 1_655
H(17) N(2) 3.454 ? . 1_655
H(17) C(27) 3.297 ? . 1_655
H(17) H(1) 3.177 ? . 1_655
H(17) H(4) 3.599 ? . 6_556
H(17) H(12) 2.524 ? . 1_655
H(18) O(8) 2.991 ? . 1_655
H(18) C(14) 3.598 ? . 6_556
H(18) H(4) 2.724 ? . 6_556
H(18) H(9) 3.253 ? . 1_655
H(18) H(22) 3.581 ? . 8_556
H(19) C(34) 3.545 ? . 8_556
H(19) H(21) 3.058 ? . 8_556
H(19) H(22) 3.388 ? . 8_556
H(19) H(26) 3.502 ? . 2_555
H(20) O(2) 2.932 ? . 6_556
H(20) C(14) 3.462 ? . 6_556
H(20) C(21) 3.484 ? . 6_556
H(20) H(4) 2.873 ? . 6_556
H(20) H(26) 3.556 ? . 2_555
H(21) H(16) 3.489 ? . 8_456
H(21) H(19) 3.058 ? . 8_456
H(22) C(31) 3.522 ? . 8_456
H(22) H(16) 2.633 ? . 8_456
H(22) H(18) 3.581 ? . 8_456
H(22) H(19) 3.388 ? . 8_456
H(22) H(23) 3.082 ? . 8_556
H(22) H(32) 3.533 ? . 8_556
H(23) H(16) 2.970 ? . 8_456
H(23) H(22) 3.082 ? . 8_456
H(24) H(25) 3.260 ? . 8_456
H(24) H(28) 2.956 ? . 8_456
H(24) H(31) 3.564 ? . 8_456
H(25) H(24) 3.260 ? . 8_556
H(26) H(19) 3.502 ? . 2_545
H(26) H(20) 3.556 ? . 2_545
H(27) C(24) 3.311 ? . 2_545
H(27) H(5) 2.778 ? . 2_545
H(27) H(8) 3.325 ? . 5_556
H(27) H(10) 3.371 ? . 2_545
H(27) H(14) 3.571 ? . 6_556
H(28) H(24) 2.956 ? . 8_556
H(28) H(31) 3.181 ? . 8_556
H(29) C(28) 3.253 ? . 6_556
H(29) H(13) 2.883 ? . 6_556
H(29) H(14) 2.787 ? . 6_556
H(30) H(15) 3.505 ? . 8_456
H(31) C(31) 3.508 ? . 8_456
H(31) H(15) 2.792 ? . 8_456
H(31) H(16) 3.411 ? . 8_456
H(31) H(24) 3.564 ? . 8_556
H(31) H(28) 3.181 ? . 8_456
H(31) H(32) 3.576 ? . 8_556
H(32) H(15) 3.251 ? . 8_456
H(32) H(16) 3.057 ? . 1_455
H(32) H(22) 3.533 ? . 8_456
H(32) H(31) 3.576 ? . 8_456


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N(2) H(1) O(8) . . . 2.772(6) 0.950 2.079 128.5 no

#==============================================================================

# Responses to A-level alerts
# start Validation Reply Form

_vrf_DIFMN02__127462_2           
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
         _refine_diff_density_min given =    -46.400
         Test value =     -1.600
RESPONSE:
Altough the residual density is out of border but there is no doubt about 
the chemical structure taking into account other evidences, e.g. NMR. The 
error maybe due to crystal imperfections.
;
_vrf_PLAT097__127462_2           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      16.70 eA-3
RESPONSE:
Altough the residual density is out of border but there is no doubt about 
the chemical structure taking into account other evidences, e.g. NMR. The 
error maybe due to crystal imperfections.
;
_vrf_PLAT098__127462_2           
;
PROBLEM: (Negative) Residual Density     -46.40 eA-3
RESPONSE:
Altough the residual density is out of border but there is no doubt about 
the chemical structure taking into account other evidences, e.g. NMR. The 
error maybe due to crystal imperfections.
;
_vrf_PLAT211__127462_2           
;
PROBLEM: ADP of several atoms        are N.P.D. or (nearly) 2D .
RESPONSE:
One of the aliphatic chains has too much freedom to move in the crystal, however,
there is no doubt about the chemical structure taking into account other evidences, 
e.g. NMR. The error maybe due to crystal imperfections.
;
_vrf_PLAT703__127462_2           
;
PROBLEM: Torsion Calc for several atoms.
RESPONSE:
One of the aliphatic chains has too much freedom to move in the crystal, however,
there is no doubt about the chemical structure taking into account other evidences, 
e.g. NMR. The error maybe due to crystal imperfections.
;

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

