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

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

data__ij04
_database_code_depnum_ccdc_archive 'CCDC 1565855'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT029__ij04               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.934 Note  
RESPONSE: The diffraction data measured as a fraction of the theta full is low (
0.934) due to a limitation in the strategy employed for collecting Cu with a triclinic cell.
;
# end Validation Reply Form

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

# CHEMICAL DATA

_chemical_formula_sum            'C24.50 H20.50 Cl1.50 N2 O4 '
_chemical_formula_moiety         'C24.50 H20.50 Cl1.50 N2 O4 '
_chemical_formula_weight         460.12
_chemical_melting_point          ?

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

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

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

_cell_length_a                   8.47250(15)
_cell_length_b                   12.5302(2)
_cell_length_c                   12.5601(2)
_cell_angle_alpha                59.3789(7)
_cell_angle_beta                 76.9217(8)
_cell_angle_gamma                68.9074(9)
_cell_volume                     1069.06(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13292
_cell_measurement_theta_min      6.8
_cell_measurement_theta_max      65.1
_cell_measurement_temperature    93.1

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478.00
_exptl_absorpt_coefficient_mu    2.459
_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  0.416
_exptl_absorpt_correction_T_max  0.541

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

# 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_detector_area_resol_mean 10.00
_diffrn_reflns_number            14013
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_theta_max         65.08
_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        65.08
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_diffrn_ambient_temperature      93.1

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

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. 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).

 The diffraction data measured as a fraction of the theta full is low (0.934) 
 due to a limitation in the strategy employed for collecting Cu with a triclinic cell.

 The CHCl3 is disordered over an inversion centre.
;
_reflns_number_total             3408
_reflns_number_gt                3123
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1663
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         3408
_refine_ls_number_parameters     320
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0821P)²+2.0445P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0010
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.74
_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
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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)
;
Cl Cl 0.364 0.702
;
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
Cl(1) Cl 0.3368(2) 0.64690(18) 0.46931(17) 0.0518(5) Uani 0.50 1 d P . .
Cl(2) Cl 0.3493(2) 0.5499(2) 0.4316(2) 0.0889(11) Uani 0.50 1 d P . .
Cl(3) Cl 0.4526(3) 0.4300(3) 0.4232(2) 0.0826(8) Uani 0.50 1 d P . .
O(1) O 0.7252(2) 0.39817(19) 0.01742(18) 0.0267(4) Uani 1.00 1 d . . .
O(2) O 0.2586(2) 0.07985(19) 0.44417(17) 0.0245(4) Uani 1.00 1 d . . .
O(3) O 0.9852(2) -0.13329(18) -0.23628(17) 0.0257(4) Uani 1.00 1 d . . .
O(4) O 0.9859(2) -0.33441(19) -0.17801(18) 0.0268(4) Uani 1.00 1 d . . .
N(1) N 1.0350(3) 0.1334(2) -0.3566(2) 0.0243(5) Uani 1.00 1 d . . .
N(2) N 0.7799(3) 0.2312(2) -0.0244(2) 0.0214(5) Uani 1.00 1 d . . .
C(1) C 0.9152(3) 0.1838(2) -0.1893(2) 0.0193(5) Uani 1.00 1 d . . .
C(2) C 1.0079(3) 0.2114(2) -0.3040(2) 0.0198(5) Uani 1.00 1 d . . .
C(3) C 1.0632(3) 0.3225(2) -0.3634(2) 0.0245(6) Uani 1.00 1 d . . .
C(4) C 1.0230(3) 0.4030(2) -0.3103(2) 0.0246(6) Uani 1.00 1 d . . .
C(5) C 0.9297(3) 0.3790(2) -0.1985(2) 0.0213(6) Uani 1.00 1 d . . .
C(6) C 0.8751(3) 0.2683(2) -0.1375(2) 0.0197(5) Uani 1.00 1 d . . .
C(7) C 0.7074(3) 0.2948(2) 0.0442(2) 0.0194(5) Uani 1.00 1 d . . .
C(8) C 0.5996(3) 0.2288(2) 0.1544(2) 0.0194(5) Uani 1.00 1 d . . .
C(9) C 0.4771(3) 0.3045(2) 0.2037(2) 0.0210(6) Uani 1.00 1 d . . .
C(10) C 0.3670(3) 0.2520(2) 0.3005(2) 0.0216(6) Uani 1.00 1 d . . .
C(11) C 0.3758(3) 0.1217(2) 0.3506(2) 0.0206(6) Uani 1.00 1 d . . .
C(12) C 0.4988(3) 0.0444(2) 0.3046(2) 0.0218(6) Uani 1.00 1 d . . .
C(13) C 0.6097(3) 0.0984(2) 0.2075(2) 0.0206(5) Uani 1.00 1 d . . .
C(14) C 0.2523(3) -0.0499(2) 0.4911(2) 0.0262(6) Uani 1.00 1 d . . .
C(15) C 0.8595(3) 0.0703(2) -0.1278(2) 0.0197(5) Uani 1.00 1 d . . .
C(16) C 0.8176(3) -0.0268(2) -0.0822(2) 0.0207(6) Uani 1.00 1 d . . .
C(17) C 0.7588(3) -0.1394(2) -0.0212(2) 0.0212(6) Uani 1.00 1 d . . .
C(18) C 0.6411(3) -0.1519(2) 0.0794(2) 0.0256(6) Uani 1.00 1 d . . .
C(19) C 0.5765(4) -0.2569(2) 0.1420(2) 0.0295(7) Uani 1.00 1 d . . .
C(20) C 0.6324(4) -0.3537(2) 0.1071(2) 0.0294(7) Uani 1.00 1 d . . .
C(21) C 0.7511(3) -0.3447(2) 0.0093(2) 0.0257(6) Uani 1.00 1 d . . .
C(22) C 0.8142(3) -0.2378(2) -0.0571(2) 0.0219(6) Uani 1.00 1 d . . .
C(23) C 0.9358(3) -0.2272(2) -0.1653(2) 0.0218(6) Uani 1.00 1 d . . .
C(24) C 1.1052(4) -0.3302(2) -0.2809(2) 0.0287(6) Uani 1.00 1 d . . .
C(25) C 0.4472(8) 0.4768(6) 0.5314(5) 0.0350(14) Uani 0.50 1 d P . .
H(1) H 1.1281 0.3425 -0.4398 0.029 Uiso 1.00 1 c R . .
H(1A) H 1.020(4) 0.058(3) -0.315(3) 0.031(8) Uiso 1.00 1 c R . .
H(1B) H 1.109(4) 0.138(3) -0.418(3) 0.028(8) Uiso 1.00 1 c R . .
H(2) H 1.0610 0.4781 -0.3523 0.030 Uiso 1.00 1 c R . .
H(2A) H 0.760(4) 0.161(3) -0.004(2) 0.023(7) Uiso 1.00 1 c R . .
H(3) H 0.9038 0.4363 -0.1646 0.026 Uiso 1.00 1 c R . .
H(4) H 0.4698 0.3933 0.1699 0.025 Uiso 1.00 1 c R . .
H(5) H 0.2848 0.3044 0.3333 0.026 Uiso 1.00 1 c R . .
H(6) H 0.5069 -0.0447 0.3392 0.026 Uiso 1.00 1 c R . .
H(7) H 0.6944 0.0453 0.1766 0.025 Uiso 1.00 1 c R . .
H(8) H 0.1711 -0.0486 0.4456 0.031 Uiso 1.00 1 c R . .
H(9) H 0.2167 -0.0853 0.5793 0.031 Uiso 1.00 1 c R . .
H(10) H 0.3649 -0.1043 0.4803 0.031 Uiso 1.00 1 c R . .
H(11) H 0.6047 -0.0872 0.1053 0.031 Uiso 1.00 1 c R . .
H(12) H 0.4941 -0.2625 0.2086 0.035 Uiso 1.00 1 c R . .
H(13) H 0.5893 -0.4263 0.1505 0.035 Uiso 1.00 1 c R . .
H(14) H 0.7901 -0.4122 -0.0131 0.031 Uiso 1.00 1 c R . .
H(15) H 1.0437 -0.2944 -0.3548 0.034 Uiso 1.00 1 c R . .
H(16) H 1.1784 -0.4182 -0.2615 0.034 Uiso 1.00 1 c R . .
H(17) H 1.1747 -0.2753 -0.2966 0.034 Uiso 1.00 1 c R . .
H(18) H 0.3807 0.4193 0.6070 0.015 Uiso 0.50 1 c R . .



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

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_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
Cl(1) Cl(2) 1.478(4) yes . .
Cl(1) Cl(3) 2.113(4) yes . 2_666
Cl(1) C(25) 1.797(7) yes . .
Cl(1) C(25) 1.928(6) yes . 2_666
Cl(2) Cl(3) 1.485(4) yes . .
Cl(2) C(25) 1.361(7) yes . .
Cl(2) C(25) 1.758(8) yes . 2_666
Cl(3) C(25) 1.720(10) yes . .
Cl(3) C(25) 2.006(11) yes . 2_666
O(1) C(7) 1.220(4) yes . .
O(2) C(11) 1.364(3) yes . .
O(2) C(14) 1.437(4) yes . .
O(3) C(23) 1.213(3) yes . .
O(4) C(23) 1.337(4) yes . .
O(4) C(24) 1.440(3) yes . .
N(1) C(2) 1.368(5) yes . .
N(2) C(6) 1.401(3) yes . .
N(2) C(7) 1.364(4) yes . .
C(1) C(2) 1.410(3) yes . .
C(1) C(6) 1.416(5) yes . .
C(1) C(15) 1.429(4) yes . .
C(2) C(3) 1.403(4) yes . .
C(3) C(4) 1.382(5) yes . .
C(4) C(5) 1.388(3) yes . .
C(5) C(6) 1.393(4) yes . .
C(7) C(8) 1.497(3) yes . .
C(8) C(9) 1.399(4) yes . .
C(8) C(13) 1.392(4) yes . .
C(9) C(10) 1.377(3) yes . .
C(10) C(11) 1.397(4) yes . .
C(11) C(12) 1.390(4) yes . .
C(12) C(13) 1.388(3) yes . .
C(15) C(16) 1.202(4) yes . .
C(16) C(17) 1.434(4) yes . .
C(17) C(18) 1.399(3) yes . .
C(17) C(22) 1.414(5) yes . .
C(18) C(19) 1.384(4) yes . .
C(19) C(20) 1.386(5) yes . .
C(20) C(21) 1.384(4) yes . .
C(21) C(22) 1.396(4) yes . .
C(22) C(23) 1.486(3) yes . .
C(25) C(25) 1.161(9) yes . 2_666
N(1) H(1A) 0.86(4) no . .
N(1) H(1B) 0.87(3) no . .
N(2) H(2A) 0.85(4) no . .
C(3) H(1) 0.950 no . .
C(4) H(2) 0.950 no . .
C(5) H(3) 0.950 no . .
C(9) H(4) 0.950 no . .
C(10) H(5) 0.950 no . .
C(12) H(6) 0.950 no . .
C(13) H(7) 0.950 no . .
C(14) H(8) 0.980 no . .
C(14) H(9) 0.980 no . .
C(14) H(10) 0.980 no . .
C(18) H(11) 0.950 no . .
C(19) H(12) 0.950 no . .
C(20) H(13) 0.950 no . .
C(21) H(14) 0.950 no . .
C(24) H(15) 0.980 no . .
C(24) H(16) 0.980 no . .
C(24) H(17) 0.980 no . .
C(25) H(18) 1.045 no . .

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
Cl(2) Cl(1) Cl(3) 105.99(16) yes . . 2_666
Cl(2) Cl(1) C(25) 47.9(3) yes . . .
Cl(2) Cl(1) C(25) 60.5(3) yes . . 2_666
Cl(3) Cl(1) C(25) 61.1(3) yes 2_666 . .
Cl(3) Cl(1) C(25) 50.1(3) yes 2_666 . 2_666
C(25) Cl(1) C(25) 36.1(3) yes . . 2_666
Cl(1) Cl(2) Cl(3) 147.9(2) yes . . .
Cl(1) Cl(2) C(25) 78.4(4) yes . . .
Cl(1) Cl(2) C(25) 72.5(3) yes . . 2_666
Cl(3) Cl(2) C(25) 74.2(4) yes . . .
Cl(3) Cl(2) C(25) 75.9(3) yes . . 2_666
C(25) Cl(2) C(25) 41.3(3) yes . . 2_666
Cl(1) Cl(3) Cl(2) 105.6(2) yes 2_666 . .
Cl(1) Cl(3) C(25) 59.3(2) yes 2_666 . .
Cl(1) Cl(3) C(25) 51.6(2) yes 2_666 . 2_666
Cl(2) Cl(3) C(25) 49.6(2) yes . . .
Cl(2) Cl(3) C(25) 58.2(2) yes . . 2_666
C(25) Cl(3) C(25) 35.3(3) yes . . 2_666
C(11) O(2) C(14) 117.7(2) yes . . .
C(23) O(4) C(24) 114.7(2) yes . . .
C(6) N(2) C(7) 130.4(2) yes . . .
C(2) C(1) C(6) 120.7(2) yes . . .
C(2) C(1) C(15) 118.7(3) yes . . .
C(6) C(1) C(15) 120.7(2) yes . . .
N(1) C(2) C(1) 119.7(2) yes . . .
N(1) C(2) C(3) 122.0(2) yes . . .
C(1) C(2) C(3) 118.3(3) yes . . .
C(2) C(3) C(4) 119.8(2) yes . . .
C(3) C(4) C(5) 122.9(3) yes . . .
C(4) C(5) C(6) 118.1(3) yes . . .
N(2) C(6) C(1) 115.1(2) yes . . .
N(2) C(6) C(5) 124.8(3) yes . . .
C(1) C(6) C(5) 120.2(2) yes . . .
O(1) C(7) N(2) 123.3(2) yes . . .
O(1) C(7) C(8) 122.2(2) yes . . .
N(2) C(7) C(8) 114.5(2) yes . . .
C(7) C(8) C(9) 117.7(2) yes . . .
C(7) C(8) C(13) 123.9(2) yes . . .
C(9) C(8) C(13) 118.3(2) yes . . .
C(8) C(9) C(10) 120.8(2) yes . . .
C(9) C(10) C(11) 120.1(2) yes . . .
O(2) C(11) C(10) 115.6(2) yes . . .
O(2) C(11) C(12) 124.5(2) yes . . .
C(10) C(11) C(12) 119.9(2) yes . . .
C(11) C(12) C(13) 119.3(2) yes . . .
C(8) C(13) C(12) 121.5(2) yes . . .
C(1) C(15) C(16) 175.8(3) yes . . .
C(15) C(16) C(17) 175.4(3) yes . . .
C(16) C(17) C(18) 117.9(3) yes . . .
C(16) C(17) C(22) 123.5(2) yes . . .
C(18) C(17) C(22) 118.7(2) yes . . .
C(17) C(18) C(19) 121.3(3) yes . . .
C(18) C(19) C(20) 119.7(2) yes . . .
C(19) C(20) C(21) 120.1(3) yes . . .
C(20) C(21) C(22) 121.0(3) yes . . .
C(17) C(22) C(21) 119.2(2) yes . . .
C(17) C(22) C(23) 120.6(2) yes . . .
C(21) C(22) C(23) 120.2(3) yes . . .
O(3) C(23) O(4) 122.4(2) yes . . .
O(3) C(23) C(22) 125.4(3) yes . . .
O(4) C(23) C(22) 112.1(2) yes . . .
Cl(1) C(25) Cl(1) 143.9(4) yes . . 2_666
Cl(1) C(25) Cl(2) 53.7(2) yes . . .
Cl(1) C(25) Cl(2) 108.8(5) yes . . 2_666
Cl(1) C(25) Cl(3) 108.2(3) yes . . .
Cl(1) C(25) Cl(3) 67.3(3) yes . . 2_666
Cl(1) C(25) C(25) 78.1(5) yes . . 2_666
Cl(1) C(25) Cl(2) 122.1(5) yes 2_666 . .
Cl(1) C(25) Cl(2) 47.0(2) yes 2_666 . 2_666
Cl(1) C(25) Cl(3) 70.5(3) yes 2_666 . .
Cl(1) C(25) Cl(3) 92.8(3) yes 2_666 . 2_666
Cl(1) C(25) C(25) 65.8(4) yes 2_666 . 2_666
Cl(2) C(25) Cl(2) 138.7(4) yes . . 2_666
Cl(2) C(25) Cl(3) 56.2(3) yes . . .
Cl(2) C(25) Cl(3) 117.2(5) yes . . 2_666
Cl(2) C(25) C(25) 88.0(4) yes . . 2_666
Cl(2) C(25) Cl(3) 112.6(3) yes 2_666 . .
Cl(2) C(25) Cl(3) 45.9(2) yes 2_666 . 2_666
Cl(2) C(25) C(25) 50.7(4) yes 2_666 . 2_666
Cl(3) C(25) Cl(3) 144.7(3) yes . . 2_666
Cl(3) C(25) C(25) 86.0(6) yes . . 2_666
Cl(3) C(25) C(25) 58.8(6) yes 2_666 . 2_666
C(2) N(1) H(1A) 122(3) no . . .
C(2) N(1) H(1B) 121(3) no . . .
H(1A) N(1) H(1B) 111(3) no . . .
C(6) N(2) H(2A) 110(2) no . . .
C(7) N(2) H(2A) 120(2) no . . .
C(2) C(3) H(1) 120.1 no . . .
C(4) C(3) H(1) 120.1 no . . .
C(3) C(4) H(2) 118.5 no . . .
C(5) C(4) H(2) 118.5 no . . .
C(4) C(5) H(3) 120.9 no . . .
C(6) C(5) H(3) 121.0 no . . .
C(8) C(9) H(4) 119.6 no . . .
C(10) C(9) H(4) 119.6 no . . .
C(9) C(10) H(5) 119.9 no . . .
C(11) C(10) H(5) 119.9 no . . .
C(11) C(12) H(6) 120.3 no . . .
C(13) C(12) H(6) 120.3 no . . .
C(8) C(13) H(7) 119.3 no . . .
C(12) C(13) H(7) 119.3 no . . .
O(2) C(14) H(8) 109.5 no . . .
O(2) C(14) H(9) 109.5 no . . .
O(2) C(14) H(10) 109.5 no . . .
H(8) C(14) H(9) 109.5 no . . .
H(8) C(14) H(10) 109.5 no . . .
H(9) C(14) H(10) 109.5 no . . .
C(17) C(18) H(11) 119.4 no . . .
C(19) C(18) H(11) 119.3 no . . .
C(18) C(19) H(12) 120.1 no . . .
C(20) C(19) H(12) 120.1 no . . .
C(19) C(20) H(13) 120.0 no . . .
C(21) C(20) H(13) 120.0 no . . .
C(20) C(21) H(14) 119.5 no . . .
C(22) C(21) H(14) 119.5 no . . .
O(4) C(24) H(15) 109.5 no . . .
O(4) C(24) H(16) 109.5 no . . .
O(4) C(24) H(17) 109.5 no . . .
H(15) C(24) H(16) 109.5 no . . .
H(15) C(24) H(17) 109.5 no . . .
H(16) C(24) H(17) 109.5 no . . .
Cl(1) C(25) H(18) 112.6 no . . .
Cl(1) C(25) H(18) 102.5 no 2_666 . .
Cl(2) C(25) H(18) 109.2 no . . .
Cl(2) C(25) H(18) 112.0 no 2_666 . .
Cl(3) C(25) H(18) 102.5 no . . .
Cl(3) C(25) H(18) 111.5 no 2_666 . .
C(25) C(25) H(18) 162.7 no 2_666 . .

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
Cl(2) Cl(1) Cl(3) Cl(2) 6.1(2) ? . . 2_666 2_666
Cl(2) Cl(1) Cl(3) C(25) 24.8(3) ? . . 2_666 2_666
Cl(2) Cl(1) Cl(3) C(25) -17.3(2) ? . . 2_666 .
Cl(3) Cl(1) Cl(2) Cl(3) -11.1(4) ? 2_666 . . .
Cl(3) Cl(1) Cl(2) C(25) 20.6(3) ? 2_666 . . .
Cl(3) Cl(1) Cl(2) C(25) -21.7(2) ? 2_666 . . 2_666
Cl(2) Cl(1) C(25) Cl(1) 96.4(8) ? . . . 2_666
Cl(2) Cl(1) C(25) Cl(3) 14.7(2) ? . . . .
Cl(2) Cl(1) C(25) Cl(2) 137.3(4) ? . . . 2_666
Cl(2) Cl(1) C(25) Cl(3) 157.3(3) ? . . . 2_666
Cl(2) Cl(1) C(25) C(25) 96.4(6) ? . . . 2_666
C(25) Cl(1) Cl(2) Cl(3) -31.7(4) ? . . . .
C(25) Cl(1) Cl(2) C(25) -42.3(3) ? . . . 2_666
Cl(2) Cl(1) C(25) Cl(1) -58.0(8) ? . . 2_666 2_666
Cl(2) Cl(1) C(25) Cl(2) -128.9(6) ? . . 2_666 2_666
Cl(2) Cl(1) C(25) Cl(3) -152.4(2) ? . . 2_666 2_666
Cl(2) Cl(1) C(25) Cl(3) -4.16(14) ? . . 2_666 .
Cl(2) Cl(1) C(25) C(25) -58.0(6) ? . . 2_666 .
C(25) Cl(1) Cl(2) Cl(3) 10.6(3) ? 2_666 . . .
C(25) Cl(1) Cl(2) C(25) 42.3(3) ? 2_666 . . .
Cl(3) Cl(1) C(25) Cl(1) -60.9(8) ? 2_666 . . 2_666
Cl(3) Cl(1) C(25) Cl(2) -157.3(3) ? 2_666 . . .
Cl(3) Cl(1) C(25) Cl(3) -142.6(4) ? 2_666 . . .
Cl(3) Cl(1) C(25) Cl(2) -20.0(2) ? 2_666 . . 2_666
Cl(3) Cl(1) C(25) C(25) -60.9(5) ? 2_666 . . 2_666
C(25) Cl(1) Cl(3) Cl(2) 23.4(2) ? . . 2_666 2_666
C(25) Cl(1) Cl(3) C(25) 42.2(3) ? . . 2_666 2_666
Cl(3) Cl(1) C(25) Cl(1) 94.4(8) ? 2_666 . 2_666 2_666
Cl(3) Cl(1) C(25) Cl(2) 23.4(4) ? 2_666 . 2_666 2_666
Cl(3) Cl(1) C(25) Cl(2) 152.4(2) ? 2_666 . 2_666 .
Cl(3) Cl(1) C(25) Cl(3) 148.2(3) ? 2_666 . 2_666 .
Cl(3) Cl(1) C(25) C(25) 94.4(6) ? 2_666 . 2_666 .
C(25) Cl(1) Cl(3) Cl(2) -18.7(2) ? 2_666 . 2_666 2_666
C(25) Cl(1) Cl(3) C(25) -42.2(3) ? 2_666 . 2_666 .
C(25) Cl(1) C(25) Cl(2) -71.0(6) ? . . 2_666 2_666
C(25) Cl(1) C(25) Cl(3) -94.4(6) ? . . 2_666 2_666
C(25) Cl(1) C(25) Cl(2) 58.0(6) ? . . 2_666 .
C(25) Cl(1) C(25) Cl(3) 53.8(6) ? . . 2_666 .
C(25) Cl(1) C(25) Cl(2) -96.4(6) ? 2_666 . . .
C(25) Cl(1) C(25) Cl(3) -81.7(6) ? 2_666 . . .
C(25) Cl(1) C(25) Cl(2) 40.9(5) ? 2_666 . . 2_666
C(25) Cl(1) C(25) Cl(3) 60.9(5) ? 2_666 . . 2_666
Cl(1) Cl(2) Cl(3) Cl(1) 11.1(4) ? . . . 2_666
Cl(1) Cl(2) Cl(3) C(25) 32.3(4) ? . . . .
Cl(1) Cl(2) Cl(3) C(25) -10.4(3) ? . . . 2_666
Cl(1) Cl(2) C(25) Cl(1) -136.3(5) ? . . . 2_666
Cl(1) Cl(2) C(25) Cl(3) -163.1(2) ? . . . .
Cl(1) Cl(2) C(25) Cl(2) -76.7(9) ? . . . 2_666
Cl(1) Cl(2) C(25) Cl(3) -23.6(3) ? . . . 2_666
Cl(1) Cl(2) C(25) C(25) -76.7(6) ? . . . 2_666
Cl(1) Cl(2) C(25) Cl(1) 148.2(3) ? . . 2_666 2_666
Cl(1) Cl(2) C(25) Cl(2) 92.2(9) ? . . 2_666 2_666
Cl(1) Cl(2) C(25) Cl(3) 28.3(3) ? . . 2_666 2_666
Cl(1) Cl(2) C(25) Cl(3) 174.2(2) ? . . 2_666 .
Cl(1) Cl(2) C(25) C(25) 92.2(6) ? . . 2_666 .
Cl(3) Cl(2) C(25) Cl(1) 163.1(2) ? . . . .
Cl(3) Cl(2) C(25) Cl(1) 26.8(5) ? . . . 2_666
Cl(3) Cl(2) C(25) Cl(2) 86.5(9) ? . . . 2_666
Cl(3) Cl(2) C(25) Cl(3) 139.5(4) ? . . . 2_666
Cl(3) Cl(2) C(25) C(25) 86.5(6) ? . . . 2_666
C(25) Cl(2) Cl(3) Cl(1) -21.2(3) ? . . . 2_666
C(25) Cl(2) Cl(3) C(25) -42.8(3) ? . . . 2_666
Cl(3) Cl(2) C(25) Cl(1) -174.2(2) ? . . 2_666 .
Cl(3) Cl(2) C(25) Cl(1) -26.1(3) ? . . 2_666 2_666
Cl(3) Cl(2) C(25) Cl(2) -82.0(9) ? . . 2_666 2_666
Cl(3) Cl(2) C(25) Cl(3) -145.9(3) ? . . 2_666 2_666
Cl(3) Cl(2) C(25) C(25) -82.0(6) ? . . 2_666 .
C(25) Cl(2) Cl(3) Cl(1) 21.5(2) ? 2_666 . . 2_666
C(25) Cl(2) Cl(3) C(25) 42.8(3) ? 2_666 . . .
C(25) Cl(2) C(25) Cl(1) -92.2(6) ? . . 2_666 .
C(25) Cl(2) C(25) Cl(1) 55.9(6) ? . . 2_666 2_666
C(25) Cl(2) C(25) Cl(3) -63.9(6) ? . . 2_666 2_666
C(25) Cl(2) C(25) Cl(3) 82.0(6) ? . . 2_666 .
C(25) Cl(2) C(25) Cl(1) 76.7(6) ? 2_666 . . .
C(25) Cl(2) C(25) Cl(1) -59.6(5) ? 2_666 . . 2_666
C(25) Cl(2) C(25) Cl(3) -86.5(6) ? 2_666 . . .
C(25) Cl(2) C(25) Cl(3) 53.1(5) ? 2_666 . . 2_666
Cl(1) Cl(3) C(25) Cl(1) 141.8(4) ? 2_666 . . .
Cl(1) Cl(3) C(25) Cl(2) 156.1(3) ? 2_666 . . .
Cl(1) Cl(3) C(25) Cl(2) 21.6(2) ? 2_666 . . 2_666
Cl(1) Cl(3) C(25) Cl(3) 65.7(5) ? 2_666 . . 2_666
Cl(1) Cl(3) C(25) C(25) 65.7(3) ? 2_666 . . 2_666
Cl(1) Cl(3) C(25) Cl(1) -149.0(3) ? 2_666 . 2_666 .
Cl(1) Cl(3) C(25) Cl(2) -20.5(3) ? 2_666 . 2_666 2_666
Cl(1) Cl(3) C(25) Cl(3) -89.6(5) ? 2_666 . 2_666 2_666
Cl(1) Cl(3) C(25) Cl(2) -153.2(2) ? 2_666 . 2_666 .
Cl(1) Cl(3) C(25) C(25) -89.6(4) ? 2_666 . 2_666 .
Cl(2) Cl(3) C(25) Cl(1) -14.3(2) ? . . . .
Cl(2) Cl(3) C(25) Cl(1) -156.1(3) ? . . . 2_666
Cl(2) Cl(3) C(25) Cl(2) -134.5(5) ? . . . 2_666
Cl(2) Cl(3) C(25) Cl(3) -90.3(6) ? . . . 2_666
Cl(2) Cl(3) C(25) C(25) -90.3(4) ? . . . 2_666
Cl(2) Cl(3) C(25) Cl(1) 4.24(15) ? . . 2_666 .
Cl(2) Cl(3) C(25) Cl(1) 153.2(2) ? . . 2_666 2_666
Cl(2) Cl(3) C(25) Cl(2) 132.7(5) ? . . 2_666 2_666
Cl(2) Cl(3) C(25) Cl(3) 63.6(5) ? . . 2_666 2_666
Cl(2) Cl(3) C(25) C(25) 63.6(4) ? . . 2_666 .
C(25) Cl(3) C(25) Cl(1) -59.4(4) ? . . 2_666 .
C(25) Cl(3) C(25) Cl(1) 89.6(4) ? . . 2_666 2_666
C(25) Cl(3) C(25) Cl(2) 69.1(5) ? . . 2_666 2_666
C(25) Cl(3) C(25) Cl(2) -63.6(4) ? . . 2_666 .
C(25) Cl(3) C(25) Cl(1) 76.1(4) ? 2_666 . . .
C(25) Cl(3) C(25) Cl(1) -65.7(3) ? 2_666 . . 2_666
C(25) Cl(3) C(25) Cl(2) 90.3(4) ? 2_666 . . .
C(25) Cl(3) C(25) Cl(2) -44.2(3) ? 2_666 . . 2_666
C(14) O(2) C(11) C(10) 174.4(2) ? . . . .
C(14) O(2) C(11) C(12) -5.7(4) ? . . . .
C(24) O(4) C(23) O(3) 1.1(4) ? . . . .
C(6) N(2) C(7) O(1) -4.7(4) ? . . . .
C(6) N(2) C(7) C(8) 173.9(2) ? . . . .
C(7) N(2) C(6) C(1) -173.2(2) ? . . . .
C(7) N(2) C(6) C(5) 6.8(4) ? . . . .
C(2) C(1) C(6) N(2) 178.9(2) ? . . . .
C(2) C(1) C(6) C(5) -1.1(4) ? . . . .
C(6) C(1) C(2) N(1) -175.4(2) ? . . . .
C(6) C(1) C(2) C(3) 1.7(4) ? . . . .
C(2) C(1) C(15) C(16) -0(4) ? . . . .
C(15) C(1) C(2) N(1) 3.3(3) ? . . . .
C(15) C(1) C(2) C(3) -179.5(2) ? . . . .
C(6) C(1) C(15) C(16) 179(3) ? . . . .
C(15) C(1) C(6) N(2) 0.2(3) ? . . . .
C(15) C(1) C(6) C(5) -179.8(2) ? . . . .
N(1) C(2) C(3) C(4) 175.7(2) ? . . . .
C(1) C(2) C(3) C(4) -1.4(4) ? . . . .
C(2) C(3) C(4) C(5) 0.4(4) ? . . . .
C(3) C(4) C(5) C(6) 0.2(4) ? . . . .
C(4) C(5) C(6) N(2) -179.9(2) ? . . . .
C(4) C(5) C(6) C(1) 0.1(3) ? . . . .
O(1) C(7) C(8) C(9) 20.3(4) ? . . . .
O(1) C(7) C(8) C(13) -162.3(3) ? . . . .
N(2) C(7) C(8) C(9) -158.4(2) ? . . . .
N(2) C(7) C(8) C(13) 19.0(4) ? . . . .
C(7) C(8) C(9) C(10) 176.2(3) ? . . . .
C(7) C(8) C(13) C(12) -175.6(3) ? . . . .
C(9) C(8) C(13) C(12) 1.8(5) ? . . . .
C(13) C(8) C(9) C(10) -1.3(5) ? . . . .
C(8) C(9) C(10) C(11) -0.3(5) ? . . . .
C(9) C(10) C(11) O(2) -178.5(3) ? . . . .
C(9) C(10) C(11) C(12) 1.6(5) ? . . . .
O(2) C(11) C(12) C(13) 178.9(3) ? . . . .
C(10) C(11) C(12) C(13) -1.2(5) ? . . . .
C(11) C(12) C(13) C(8) -0.6(5) ? . . . .
C(1) C(15) C(16) C(17) -167(3) ? . . . .
C(15) C(16) C(17) C(18) -1(4) ? . . . .
C(15) C(16) C(17) C(22) 179(3) ? . . . .
C(16) C(17) C(18) C(19) 179.1(2) ? . . . .
C(16) C(17) C(22) C(21) 179.2(2) ? . . . .
C(16) C(17) C(22) C(23) -1.9(4) ? . . . .
C(18) C(17) C(22) C(21) -0.5(4) ? . . . .
C(18) C(17) C(22) C(23) 178.5(2) ? . . . .
C(22) C(17) C(18) C(19) -1.2(4) ? . . . .
C(17) C(18) C(19) C(20) 1.8(4) ? . . . .
C(18) C(19) C(20) C(21) -0.7(4) ? . . . .
C(19) C(20) C(21) C(22) -1.1(4) ? . . . .
C(20) C(21) C(22) C(17) 1.6(4) ? . . . .
C(20) C(21) C(22) C(23) -177.3(2) ? . . . .
C(17) C(22) C(23) O(3) -6.6(4) ? . . . .
C(17) C(22) C(23) O(4) 174.0(2) ? . . . .
C(21) C(22) C(23) O(3) 172.3(3) ? . . . .
C(21) C(22) C(23) O(4) -7.1(4) ? . . . .
Cl(1) C(25) C(25) Cl(2) 126.7(5) ? . . 2_666 2_666
Cl(1) C(25) C(25) Cl(3) 70.5(3) ? . . 2_666 2_666
Cl(1) C(25) C(25) Cl(2) -53.3(2) ? . . 2_666 .
Cl(1) C(25) C(25) Cl(3) -109.5(3) ? . . 2_666 .
Cl(1) C(25) C(25) Cl(2) -53.3(2) ? 2_666 . 2_666 2_666
Cl(1) C(25) C(25) Cl(3) -109.5(3) ? 2_666 . 2_666 2_666
Cl(1) C(25) C(25) Cl(2) 126.7(5) ? 2_666 . 2_666 .
Cl(1) C(25) C(25) Cl(3) 70.5(3) ? 2_666 . 2_666 .
Cl(2) C(25) C(25) Cl(1) 53.3(2) ? . . 2_666 .
Cl(2) C(25) C(25) Cl(1) -126.7(5) ? . . 2_666 2_666
Cl(2) C(25) C(25) Cl(3) 123.7(4) ? . . 2_666 2_666
Cl(2) C(25) C(25) Cl(3) -56.3(3) ? . . 2_666 .
Cl(2) C(25) C(25) Cl(1) -126.7(5) ? 2_666 . 2_666 .
Cl(2) C(25) C(25) Cl(1) 53.3(2) ? 2_666 . 2_666 2_666
Cl(2) C(25) C(25) Cl(3) -56.3(3) ? 2_666 . 2_666 2_666
Cl(2) C(25) C(25) Cl(3) 123.7(4) ? 2_666 . 2_666 .
Cl(3) C(25) C(25) Cl(1) 109.5(3) ? . . 2_666 .
Cl(3) C(25) C(25) Cl(1) -70.5(3) ? . . 2_666 2_666
Cl(3) C(25) C(25) Cl(2) -123.7(4) ? . . 2_666 2_666
Cl(3) C(25) C(25) Cl(2) 56.3(3) ? . . 2_666 .
Cl(3) C(25) C(25) Cl(1) -70.5(3) ? 2_666 . 2_666 .
Cl(3) C(25) C(25) Cl(1) 109.5(3) ? 2_666 . 2_666 2_666
Cl(3) C(25) C(25) Cl(2) 56.3(3) ? 2_666 . 2_666 2_666
Cl(3) C(25) C(25) Cl(2) -123.7(4) ? 2_666 . 2_666 .

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
Cl(1) N(1) 3.363(2) ? . 2_665
Cl(1) C(2) 3.354(3) ? . 2_665
Cl(1) C(24) 3.391(3) ? . 1_466
Cl(2) C(1) 3.574(3) ? . 2_665
Cl(2) C(2) 3.387(3) ? . 2_665
Cl(2) C(3) 3.382(3) ? . 2_665
Cl(2) C(4) 3.540(4) ? . 2_665
O(1) O(3) 3.534(2) ? . 2_755
O(1) O(4) 3.144(3) ? . 2_755
O(1) C(9) 3.398(2) ? . 2_665
O(1) C(21) 3.256(4) ? . 1_565
O(1) C(23) 3.198(3) ? . 2_755
O(1) C(24) 3.485(4) ? . 2_755
O(2) O(3) 3.346(3) ? . 2_655
O(2) N(1) 2.992(3) ? . 1_456
O(2) C(12) 3.498(3) ? . 2_656
O(2) C(23) 3.496(3) ? . 2_655
O(2) C(24) 3.591(3) ? . 2_655
O(3) O(1) 3.534(2) ? . 2_755
O(3) O(2) 3.346(3) ? . 2_655
O(3) C(7) 3.283(3) ? . 2_755
O(3) C(8) 3.496(3) ? . 2_755
O(3) C(11) 3.591(4) ? . 2_655
O(3) C(14) 3.534(3) ? . 1_654
O(3) C(14) 3.416(3) ? . 2_655
O(4) O(1) 3.144(3) ? . 2_755
O(4) C(10) 3.258(4) ? . 2_655
O(4) C(11) 3.527(3) ? . 2_655
O(4) C(21) 3.554(2) ? . 2_745
N(1) Cl(1) 3.363(2) ? . 2_665
N(1) O(2) 2.992(3) ? . 1_654
N(1) C(13) 3.424(3) ? . 2_755
N(1) C(14) 3.488(4) ? . 1_654
N(2) C(16) 3.503(3) ? . 2_755
N(2) C(19) 3.499(5) ? . 2_655
N(2) C(20) 3.435(4) ? . 2_655
C(1) Cl(2) 3.574(3) ? . 2_665
C(2) Cl(1) 3.354(3) ? . 2_665
C(2) Cl(2) 3.387(3) ? . 2_665
C(3) Cl(2) 3.382(3) ? . 2_665
C(4) Cl(2) 3.540(4) ? . 2_665
C(5) C(17) 3.570(3) ? . 2_755
C(5) C(22) 3.571(4) ? . 2_755
C(6) C(16) 3.553(3) ? . 2_755
C(6) C(17) 3.480(4) ? . 2_755
C(7) O(3) 3.283(3) ? . 2_755
C(7) C(20) 3.459(5) ? . 2_655
C(7) C(23) 3.332(4) ? . 2_755
C(8) O(3) 3.496(3) ? . 2_755
C(8) C(20) 3.547(4) ? . 2_655
C(8) C(21) 3.432(4) ? . 2_655
C(9) O(1) 3.398(2) ? . 2_665
C(9) C(21) 3.378(5) ? . 2_655
C(10) O(4) 3.258(4) ? . 2_655
C(10) C(23) 3.555(5) ? . 2_655
C(11) O(3) 3.591(4) ? . 2_655
C(11) O(4) 3.527(3) ? . 2_655
C(11) C(23) 3.357(4) ? . 2_655
C(12) O(2) 3.498(3) ? . 2_656
C(13) N(1) 3.424(3) ? . 2_755
C(14) O(3) 3.534(3) ? . 1_456
C(14) O(3) 3.416(3) ? . 2_655
C(14) N(1) 3.488(4) ? . 1_456
C(15) C(19) 3.578(3) ? . 2_655
C(16) N(2) 3.503(3) ? . 2_755
C(16) C(6) 3.553(3) ? . 2_755
C(17) C(5) 3.570(3) ? . 2_755
C(17) C(6) 3.480(4) ? . 2_755
C(18) C(18) 3.473(3) ? . 2_655
C(19) N(2) 3.499(5) ? . 2_655
C(19) C(15) 3.578(3) ? . 2_655
C(20) N(2) 3.435(4) ? . 2_655
C(20) C(7) 3.459(5) ? . 2_655
C(20) C(8) 3.547(4) ? . 2_655
C(20) C(24) 3.528(3) ? . 2_745
C(21) O(1) 3.256(4) ? . 1_545
C(21) O(4) 3.554(2) ? . 2_745
C(21) C(8) 3.432(4) ? . 2_655
C(21) C(9) 3.378(5) ? . 2_655
C(22) C(5) 3.571(4) ? . 2_755
C(23) O(1) 3.198(3) ? . 2_755
C(23) O(2) 3.496(3) ? . 2_655
C(23) C(7) 3.332(4) ? . 2_755
C(23) C(10) 3.555(5) ? . 2_655
C(23) C(11) 3.357(4) ? . 2_655
C(24) Cl(1) 3.391(3) ? . 1_644
C(24) O(1) 3.485(4) ? . 2_755
C(24) O(2) 3.591(3) ? . 2_655
C(24) C(20) 3.528(3) ? . 2_745
Cl(1) H(2) 3.364 ? . 1_456
Cl(1) H(8) 3.434 ? . 1_565
Cl(1) H(10) 3.283 ? . 1_565
Cl(1) H(12) 3.019 ? . 1_565
Cl(1) H(15) 3.073 ? . 1_466
Cl(1) H(16) 3.135 ? . 1_466
Cl(1) H(17) 3.408 ? . 1_466
Cl(2) H(1) 3.276 ? . 1_456
Cl(2) H(2) 3.200 ? . 1_456
Cl(2) H(12) 2.948 ? . 1_565
Cl(2) H(13) 3.578 ? . 1_565
Cl(3) H(1) 3.135 ? . 1_456
Cl(3) H(4) 3.404 ? . .
Cl(3) H(5) 3.149 ? . .
Cl(3) H(10) 3.432 ? . 2_656
Cl(3) H(12) 3.493 ? . 1_565
Cl(3) H(13) 3.121 ? . 1_565
Cl(3) H(16) 3.320 ? . 2_755
Cl(3) H(17) 3.567 ? . 2_755
O(1) H(4) 2.735 ? . 2_665
O(1) H(13) 3.164 ? . 1_565
O(1) H(13) 3.575 ? . 2_655
O(1) H(14) 2.452 ? . 1_565
O(1) H(16) 3.491 ? . 2_755
O(1) H(17) 3.208 ? . 2_755
O(2) H(1A) 3.18(3) ? . 1_456
O(2) H(1B) 2.18(4) ? . 1_456
O(2) H(6) 3.484 ? . 2_656
O(2) H(15) 2.884 ? . 2_655
O(3) H(8) 2.676 ? . 2_655
O(3) H(9) 2.636 ? . 1_654
O(4) H(3) 3.108 ? . 1_545
O(4) H(5) 3.141 ? . 2_655
O(4) H(14) 3.067 ? . 2_745
N(1) H(7) 2.979 ? . 2_755
N(1) H(8) 2.976 ? . 2_655
N(1) H(9) 3.029 ? . 1_654
N(1) H(15) 3.214 ? . 2_754
N(2) H(12) 3.428 ? . 2_655
N(2) H(13) 3.326 ? . 2_655
C(1) H(7) 3.485 ? . 2_755
C(1) H(12) 3.276 ? . 2_655
C(2) H(7) 3.164 ? . 2_755
C(3) H(1) 3.564 ? . 2_764
C(3) H(2) 3.290 ? . 2_764
C(3) H(18) 3.206 ? . 1_654
C(4) H(1) 3.216 ? . 2_764
C(4) H(5) 3.565 ? . 2_665
C(4) H(16) 3.320 ? . 1_565
C(4) H(18) 3.018 ? . 1_654
C(5) H(5) 3.358 ? . 2_665
C(5) H(16) 3.547 ? . 1_565
C(6) H(12) 3.477 ? . 2_655
C(7) H(4) 3.414 ? . 2_665
C(7) H(13) 3.272 ? . 2_655
C(7) H(17) 3.403 ? . 2_755
C(8) H(9) 3.325 ? . 2_656
C(8) H(14) 3.517 ? . 2_655
C(8) H(17) 3.254 ? . 2_755
C(9) H(3) 3.571 ? . 2_665
C(9) H(9) 3.486 ? . 2_656
C(9) H(13) 3.529 ? . 1_565
C(9) H(14) 3.105 ? . 2_655
C(9) H(17) 3.248 ? . 2_755
C(10) H(1B) 3.60(3) ? . 1_456
C(10) H(3) 3.459 ? . 2_665
C(10) H(10) 3.284 ? . 2_656
C(10) H(14) 3.421 ? . 2_655
C(10) H(15) 3.289 ? . 2_655
C(11) H(1B) 3.30(3) ? . 1_456
C(11) H(9) 3.568 ? . 2_656
C(11) H(10) 3.268 ? . 2_656
C(11) H(15) 3.437 ? . 2_655
C(12) H(1B) 3.42(3) ? . 2_755
C(12) H(9) 3.383 ? . 2_656
C(13) H(1A) 3.21(3) ? . 2_755
C(13) H(1B) 3.36(3) ? . 2_755
C(13) H(9) 3.243 ? . 2_656
C(14) H(1A) 3.30(4) ? . 1_456
C(14) H(1A) 3.60(4) ? . 2_655
C(14) H(1B) 2.90(4) ? . 1_456
C(14) H(8) 3.398 ? . 2_556
C(14) H(15) 3.545 ? . 1_456
C(14) H(17) 2.897 ? . 1_456
C(15) H(2A) 3.51(2) ? . 2_755
C(15) H(7) 3.560 ? . 2_755
C(15) H(12) 3.082 ? . 2_655
C(16) H(2A) 3.52(3) ? . 2_755
C(16) H(11) 3.361 ? . 2_655
C(16) H(12) 3.432 ? . 2_655
C(17) H(11) 3.284 ? . 2_655
C(18) H(11) 3.052 ? . 2_655
C(19) H(2A) 3.20(3) ? . 2_655
C(19) H(16) 3.499 ? . 2_745
C(19) H(18) 2.768 ? . 2_656
C(20) H(2A) 3.40(3) ? . 2_655
C(20) H(4) 3.561 ? . 1_545
C(20) H(16) 2.639 ? . 2_745
C(20) H(18) 3.234 ? . 2_656
C(21) H(3) 3.400 ? . 2_755
C(21) H(16) 3.035 ? . 2_745
C(22) H(3) 3.365 ? . 2_755
C(23) H(8) 3.457 ? . 2_655
C(23) H(9) 3.591 ? . 1_654
C(24) H(2) 3.115 ? . 1_545
C(24) H(3) 3.422 ? . 1_545
C(24) H(5) 3.384 ? . 2_655
C(24) H(8) 3.572 ? . 1_654
C(24) H(9) 3.040 ? . 1_654
C(24) H(13) 3.136 ? . 2_745
C(24) H(14) 3.482 ? . 2_745
C(25) H(1) 3.534 ? . 1_456
C(25) H(2) 3.266 ? . 1_456
C(25) H(12) 2.994 ? . 2_656
C(25) H(16) 3.513 ? . 1_466
H(1) Cl(2) 3.276 ? . 1_654
H(1) Cl(3) 3.135 ? . 1_654
H(1) C(3) 3.564 ? . 2_764
H(1) C(4) 3.216 ? . 2_764
H(1) C(25) 3.534 ? . 1_654
H(1) H(1) 3.438 ? . 2_764
H(1) H(2) 2.786 ? . 2_764
H(1) H(5) 3.054 ? . 1_654
H(1) H(18) 2.913 ? . 1_654
H(1A) O(2) 3.18(3) ? . 1_654
H(1A) C(13) 3.21(3) ? . 2_755
H(1A) C(14) 3.30(4) ? . 1_654
H(1A) C(14) 3.60(5) ? . 2_655
H(1A) H(7) 2.814 ? . 2_755
H(1A) H(8) 2.619 ? . 2_655
H(1A) H(9) 2.654 ? . 1_654
H(1B) O(2) 2.18(4) ? . 1_654
H(1B) C(10) 3.60(3) ? . 1_654
H(1B) C(11) 3.30(3) ? . 1_654
H(1B) C(12) 3.42(3) ? . 2_755
H(1B) C(13) 3.36(3) ? . 2_755
H(1B) C(14) 2.90(4) ? . 1_654
H(1B) H(5) 3.134 ? . 1_654
H(1B) H(6) 3.240 ? . 2_755
H(1B) H(7) 3.113 ? . 2_755
H(1B) H(8) 3.388 ? . 1_654
H(1B) H(8) 3.111 ? . 2_655
H(1B) H(9) 2.630 ? . 1_654
H(1B) H(15) 2.792 ? . 2_754
H(2) Cl(1) 3.364 ? . 1_654
H(2) Cl(2) 3.200 ? . 1_654
H(2) C(3) 3.290 ? . 2_764
H(2) C(24) 3.115 ? . 1_565
H(2) C(25) 3.266 ? . 1_654
H(2) H(1) 2.786 ? . 2_764
H(2) H(5) 3.266 ? . 2_665
H(2) H(15) 2.785 ? . 1_565
H(2) H(16) 2.633 ? . 1_565
H(2) H(18) 2.542 ? . 1_654
H(2A) C(15) 3.51(2) ? . 2_755
H(2A) C(16) 3.52(3) ? . 2_755
H(2A) C(19) 3.20(3) ? . 2_655
H(2A) C(20) 3.40(3) ? . 2_655
H(2A) H(12) 3.175 ? . 2_655
H(2A) H(13) 3.511 ? . 2_655
H(3) O(4) 3.108 ? . 1_565
H(3) C(9) 3.571 ? . 2_665
H(3) C(10) 3.459 ? . 2_665
H(3) C(21) 3.400 ? . 2_755
H(3) C(22) 3.365 ? . 2_755
H(3) C(24) 3.422 ? . 1_565
H(3) H(4) 3.109 ? . 2_665
H(3) H(5) 2.896 ? . 2_665
H(3) H(14) 3.112 ? . 1_565
H(3) H(15) 3.447 ? . 1_565
H(3) H(16) 3.119 ? . 1_565
H(4) Cl(3) 3.404 ? . .
H(4) O(1) 2.735 ? . 2_665
H(4) C(7) 3.414 ? . 2_665
H(4) C(20) 3.561 ? . 1_565
H(4) H(3) 3.109 ? . 2_665
H(4) H(13) 2.678 ? . 1_565
H(4) H(14) 3.146 ? . 2_655
H(4) H(16) 3.591 ? . 2_755
H(4) H(17) 3.219 ? . 2_755
H(5) Cl(3) 3.149 ? . .
H(5) O(4) 3.141 ? . 2_655
H(5) C(4) 3.565 ? . 2_665
H(5) C(5) 3.358 ? . 2_665
H(5) C(24) 3.384 ? . 2_655
H(5) H(1) 3.054 ? . 1_456
H(5) H(1B) 3.134 ? . 1_456
H(5) H(2) 3.266 ? . 2_665
H(5) H(3) 2.896 ? . 2_665
H(5) H(10) 3.519 ? . 2_656
H(5) H(15) 2.777 ? . 2_655
H(6) O(2) 3.484 ? . 2_656
H(6) H(1B) 3.240 ? . 2_755
H(7) N(1) 2.979 ? . 2_755
H(7) C(1) 3.485 ? . 2_755
H(7) C(2) 3.164 ? . 2_755
H(7) C(15) 3.560 ? . 2_755
H(7) H(1A) 2.814 ? . 2_755
H(7) H(1B) 3.113 ? . 2_755
H(8) Cl(1) 3.434 ? . 1_545
H(8) O(3) 2.676 ? . 2_655
H(8) N(1) 2.976 ? . 2_655
H(8) C(14) 3.398 ? . 2_556
H(8) C(23) 3.457 ? . 2_655
H(8) C(24) 3.572 ? . 1_456
H(8) H(1A) 2.619 ? . 2_655
H(8) H(1B) 3.388 ? . 1_456
H(8) H(1B) 3.111 ? . 2_655
H(8) H(8) 3.019 ? . 2_556
H(8) H(9) 3.110 ? . 2_556
H(8) H(15) 3.199 ? . 1_456
H(8) H(17) 3.028 ? . 1_456
H(9) O(3) 2.636 ? . 1_456
H(9) N(1) 3.029 ? . 1_456
H(9) C(8) 3.325 ? . 2_656
H(9) C(9) 3.486 ? . 2_656
H(9) C(11) 3.568 ? . 2_656
H(9) C(12) 3.383 ? . 2_656
H(9) C(13) 3.243 ? . 2_656
H(9) C(23) 3.591 ? . 1_456
H(9) C(24) 3.040 ? . 1_456
H(9) H(1A) 2.654 ? . 1_456
H(9) H(1B) 2.630 ? . 1_456
H(9) H(8) 3.110 ? . 2_556
H(9) H(15) 3.116 ? . 1_456
H(9) H(17) 2.192 ? . 1_456
H(10) Cl(1) 3.283 ? . 1_545
H(10) Cl(3) 3.432 ? . 2_656
H(10) C(10) 3.284 ? . 2_656
H(10) C(11) 3.268 ? . 2_656
H(10) H(5) 3.519 ? . 2_656
H(10) H(17) 3.060 ? . 1_456
H(11) C(16) 3.361 ? . 2_655
H(11) C(17) 3.284 ? . 2_655
H(11) C(18) 3.052 ? . 2_655
H(11) H(11) 2.893 ? . 2_655
H(12) Cl(1) 3.019 ? . 1_545
H(12) Cl(2) 2.948 ? . 1_545
H(12) Cl(3) 3.493 ? . 1_545
H(12) N(2) 3.428 ? . 2_655
H(12) C(1) 3.276 ? . 2_655
H(12) C(6) 3.477 ? . 2_655
H(12) C(15) 3.082 ? . 2_655
H(12) C(16) 3.432 ? . 2_655
H(12) C(25) 2.994 ? . 2_656
H(12) H(2A) 3.175 ? . 2_655
H(12) H(18) 2.308 ? . 2_656
H(13) Cl(2) 3.578 ? . 1_545
H(13) Cl(3) 3.121 ? . 1_545
H(13) O(1) 3.164 ? . 1_545
H(13) O(1) 3.575 ? . 2_655
H(13) N(2) 3.326 ? . 2_655
H(13) C(7) 3.272 ? . 2_655
H(13) C(9) 3.529 ? . 1_545
H(13) C(24) 3.136 ? . 2_745
H(13) H(2A) 3.511 ? . 2_655
H(13) H(4) 2.678 ? . 1_545
H(13) H(16) 2.309 ? . 2_745
H(13) H(17) 3.262 ? . 2_745
H(13) H(18) 3.161 ? . 2_656
H(14) O(1) 2.452 ? . 1_545
H(14) O(4) 3.067 ? . 2_745
H(14) C(8) 3.517 ? . 2_655
H(14) C(9) 3.105 ? . 2_655
H(14) C(10) 3.421 ? . 2_655
H(14) C(24) 3.482 ? . 2_745
H(14) H(3) 3.112 ? . 1_545
H(14) H(4) 3.146 ? . 2_655
H(14) H(14) 3.429 ? . 2_745
H(14) H(16) 3.004 ? . 2_745
H(15) Cl(1) 3.073 ? . 1_644
H(15) O(2) 2.884 ? . 2_655
H(15) N(1) 3.214 ? . 2_754
H(15) C(10) 3.289 ? . 2_655
H(15) C(11) 3.437 ? . 2_655
H(15) C(14) 3.545 ? . 1_654
H(15) H(1B) 2.792 ? . 2_754
H(15) H(2) 2.785 ? . 1_545
H(15) H(3) 3.447 ? . 1_545
H(15) H(5) 2.777 ? . 2_655
H(15) H(8) 3.199 ? . 1_654
H(15) H(9) 3.116 ? . 1_654
H(16) Cl(1) 3.135 ? . 1_644
H(16) Cl(3) 3.320 ? . 2_755
H(16) O(1) 3.491 ? . 2_755
H(16) C(4) 3.320 ? . 1_545
H(16) C(5) 3.547 ? . 1_545
H(16) C(19) 3.499 ? . 2_745
H(16) C(20) 2.639 ? . 2_745
H(16) C(21) 3.035 ? . 2_745
H(16) C(25) 3.513 ? . 1_644
H(16) H(2) 2.633 ? . 1_545
H(16) H(3) 3.119 ? . 1_545
H(16) H(4) 3.591 ? . 2_755
H(16) H(13) 2.309 ? . 2_745
H(16) H(14) 3.004 ? . 2_745
H(16) H(18) 3.074 ? . 1_644
H(17) Cl(1) 3.408 ? . 1_644
H(17) Cl(3) 3.567 ? . 2_755
H(17) O(1) 3.208 ? . 2_755
H(17) C(7) 3.403 ? . 2_755
H(17) C(8) 3.254 ? . 2_755
H(17) C(9) 3.248 ? . 2_755
H(17) C(14) 2.897 ? . 1_654
H(17) H(4) 3.219 ? . 2_755
H(17) H(8) 3.028 ? . 1_654
H(17) H(9) 2.192 ? . 1_654
H(17) H(10) 3.060 ? . 1_654
H(17) H(13) 3.262 ? . 2_745
H(18) C(3) 3.206 ? . 1_456
H(18) C(4) 3.018 ? . 1_456
H(18) C(19) 2.768 ? . 2_656
H(18) C(20) 3.234 ? . 2_656
H(18) H(1) 2.913 ? . 1_456
H(18) H(2) 2.542 ? . 1_456
H(18) H(12) 2.308 ? . 2_656
H(18) H(13) 3.161 ? . 2_656
H(18) H(16) 3.074 ? . 1_466


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

# 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

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

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
####################################################################### 
# 
# 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__User-defined2
_database_code_depnum_ccdc_archive 'CCDC 871790'
_audit_update_record             
;
2012-03-15 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
#TrackingRef '10152_web_deposit_cif_file_1_IanM.Jones_1331836705.ij-2-166-1.cif'


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

# CHEMICAL DATA

_chemical_formula_sum            'C30 H22 N2 O4 '
_chemical_formula_moiety         'C30 H22 N2 O4 '
_chemical_formula_weight         474.51
_chemical_melting_point          ?

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

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z

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

_cell_length_a                   12.0339(12)
_cell_length_b                   12.2457(12)
_cell_length_c                   8.4183(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.1639(19)
_cell_angle_gamma                90.0000
_cell_volume                     1185.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10480
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    223.1

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

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496.00
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none

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

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.85
_diffrn_reflns_number            12147
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

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

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. 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             5375
_reflns_number_gt                3725
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1082
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5375
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2654 Friedel Pairs'
_refine_ls_abs_structure_Flack   2.2(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
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)
;

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

# 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 0.18590(15) 0.17370(16) 0.2960(2) 0.0670(5) Uani 1.00 1 d . . .
O(2) O 0.70792(17) 0.59387(14) 0.4357(2) 0.0584(4) Uani 1.00 1 d . . .
O(3) O 0.55371(17) -0.02427(14) 0.5704(2) 0.0654(5) Uani 1.00 1 d . . .
O(4) O 0.63725(16) -0.17688(13) 0.6926(2) 0.0602(4) Uani 1.00 1 d . . .
N(1) N 0.38280(19) 0.15988(18) 0.3714(2) 0.0470(5) Uani 1.00 1 d . . .
N(2) N 0.66236(18) 0.44789(17) 0.5719(2) 0.0500(5) Uani 1.00 1 d . . .
C(1) C 0.3345(2) -0.0698(2) 0.2580(3) 0.0526(6) Uani 1.00 1 d . . .
C(2) C 0.3160(2) -0.1813(2) 0.2423(3) 0.0598(7) Uani 1.00 1 d . . .
C(3) C 0.2293(2) -0.2292(2) 0.2966(3) 0.0655(7) Uani 1.00 1 d . . .
C(4) C 0.1601(2) -0.1646(2) 0.3624(3) 0.0664(8) Uani 1.00 1 d . . .
C(5) C 0.1764(2) -0.0538(2) 0.3743(3) 0.0558(6) Uani 1.00 1 d . . .
C(6) C 0.2652(2) -0.0050(2) 0.3234(2) 0.0443(5) Uani 1.00 1 d . . .
C(7) C 0.2725(2) 0.1167(2) 0.3282(3) 0.0482(6) Uani 1.00 1 d . . .
C(8) C 0.41042(19) 0.27156(19) 0.3686(2) 0.0436(5) Uani 1.00 1 d . . .
C(9) C 0.51912(19) 0.30785(19) 0.4732(2) 0.0396(5) Uani 1.00 1 d . . .
C(10) C 0.5535(2) 0.41639(19) 0.4625(2) 0.0433(5) Uani 1.00 1 d . . .
C(11) C 0.4816(2) 0.4879(2) 0.3502(3) 0.0555(6) Uani 1.00 1 d . . .
C(12) C 0.3756(2) 0.4506(2) 0.2506(3) 0.0620(7) Uani 1.00 1 d . . .
C(13) C 0.3386(2) 0.3445(2) 0.2591(3) 0.0560(6) Uani 1.00 1 d . . .
C(14) C 0.7327(2) 0.53017(19) 0.5522(3) 0.0455(5) Uani 1.00 1 d . . .
C(15) C 0.8465(2) 0.5383(2) 0.6878(3) 0.0484(6) Uani 1.00 1 d . . .
C(16) C 0.8891(2) 0.6412(2) 0.7411(3) 0.0637(7) Uani 1.00 1 d . . .
C(17) C 0.9948(2) 0.6530(2) 0.8593(4) 0.0798(9) Uani 1.00 1 d . . .
C(18) C 1.0586(2) 0.5629(3) 0.9267(4) 0.0859(10) Uani 1.00 1 d . . .
C(19) C 1.0173(2) 0.4601(3) 0.8782(4) 0.0826(9) Uani 1.00 1 d . . .
C(20) C 0.9105(2) 0.4476(2) 0.7573(4) 0.0649(7) Uani 1.00 1 d . . .
C(21) C 0.59374(19) 0.23408(18) 0.5875(2) 0.0387(5) Uani 1.00 1 d . . .
C(22) C 0.65624(19) 0.17065(19) 0.6817(3) 0.0423(5) Uani 1.00 1 d . . .
C(23) C 0.7375(2) 0.10180(18) 0.7975(2) 0.0396(5) Uani 1.00 1 d . . .
C(24) C 0.8312(2) 0.1526(2) 0.9140(3) 0.0492(5) Uani 1.00 1 d . . .
C(25) C 0.9149(2) 0.0903(2) 1.0278(3) 0.0550(6) Uani 1.00 1 d . . .
C(26) C 0.9045(2) -0.0217(2) 1.0260(3) 0.0572(7) Uani 1.00 1 d . . .
C(27) C 0.8123(2) -0.0729(2) 0.9139(3) 0.0492(6) Uani 1.00 1 d . . .
C(28) C 0.7283(2) -0.01244(18) 0.7979(3) 0.0407(5) Uani 1.00 1 d . . .
C(29) C 0.6309(2) -0.06840(19) 0.6745(3) 0.0441(5) Uani 1.00 1 d . . .
C(30) C 0.5484(2) -0.2386(2) 0.5740(3) 0.0658(7) Uani 1.00 1 d . . .
H(1) H 0.3948 -0.0379 0.2238 0.063 Uiso 1.00 1 c R . .
H(2) H 0.3622 -0.2246 0.1947 0.072 Uiso 1.00 1 c R . .
H(3) H 0.2178 -0.3052 0.2887 0.079 Uiso 1.00 1 c R . .
H(4) H 0.1012 -0.1968 0.3993 0.080 Uiso 1.00 1 c R . .
H(5) H 0.1276 -0.0103 0.4169 0.067 Uiso 1.00 1 c R . .
H(6) H 0.5046 0.5605 0.3421 0.067 Uiso 1.00 1 c R . .
H(7) H 0.3269 0.4991 0.1744 0.074 Uiso 1.00 1 c R . .
H(8) H 0.2654 0.3219 0.1911 0.067 Uiso 1.00 1 c R . .
H(9) H 0.8453 0.7034 0.6961 0.076 Uiso 1.00 1 c R . .
H(10) H 1.0235 0.7231 0.8940 0.096 Uiso 1.00 1 c R . .
H(11) H 1.1313 0.5716 1.0069 0.103 Uiso 1.00 1 c R . .
H(12) H 1.0607 0.3984 0.9264 0.099 Uiso 1.00 1 c R . .
H(13) H 0.8821 0.3773 0.7230 0.078 Uiso 1.00 1 c R . .
H(14) H 0.8375 0.2291 0.9153 0.059 Uiso 1.00 1 c R . .
H(15) H 0.9780 0.1246 1.1052 0.066 Uiso 1.00 1 c R . .
H(16) H 0.9612 -0.0638 1.1022 0.069 Uiso 1.00 1 c R . .
H(17) H 0.8060 -0.1493 0.9158 0.059 Uiso 1.00 1 c R . .
H(18) H 0.5749 -0.2565 0.4789 0.079 Uiso 1.00 1 c R . .
H(19) H 0.4778 -0.1955 0.5378 0.079 Uiso 1.00 1 c R . .
H(20) H 0.5329 -0.3054 0.6256 0.079 Uiso 1.00 1 c R . .
H(1A) H 0.438(2) 0.1210(19) 0.417(3) 0.041(7) Uiso 1.00 1 c . . .
H(2A) H 0.684(2) 0.408(2) 0.663(3) 0.055(7) Uiso 1.00 1 c . . .



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

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_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(7) 1.216(3) yes . .
O(2) C(14) 1.220(2) yes . .
O(3) C(29) 1.201(2) yes . .
O(4) C(29) 1.337(2) yes . .
O(4) C(30) 1.443(3) yes . .
N(1) C(7) 1.375(3) yes . .
N(1) C(8) 1.409(3) yes . .
N(2) C(10) 1.414(2) yes . .
N(2) C(14) 1.357(3) yes . .
C(1) C(2) 1.384(3) yes . .
C(1) C(6) 1.378(3) yes . .
C(2) C(3) 1.387(4) yes . .
C(3) C(4) 1.377(4) yes . .
C(4) C(5) 1.371(3) yes . .
C(5) C(6) 1.396(3) yes . .
C(6) C(7) 1.493(3) yes . .
C(8) C(9) 1.416(2) yes . .
C(8) C(13) 1.387(3) yes . .
C(9) C(10) 1.403(3) yes . .
C(9) C(21) 1.428(2) yes . .
C(10) C(11) 1.388(3) yes . .
C(11) C(12) 1.381(3) yes . .
C(12) C(13) 1.382(3) yes . .
C(14) C(15) 1.505(3) yes . .
C(15) C(16) 1.385(3) yes . .
C(15) C(20) 1.379(3) yes . .
C(16) C(17) 1.372(3) yes . .
C(17) C(18) 1.368(5) yes . .
C(18) C(19) 1.371(5) yes . .
C(19) C(20) 1.392(4) yes . .
C(21) C(22) 1.202(2) yes . .
C(22) C(23) 1.434(2) yes . .
C(23) C(24) 1.402(3) yes . .
C(23) C(28) 1.403(3) yes . .
C(24) C(25) 1.395(3) yes . .
C(25) C(26) 1.377(3) yes . .
C(26) C(27) 1.377(3) yes . .
C(27) C(28) 1.393(3) yes . .
C(28) C(29) 1.485(3) yes . .
N(1) H(1A) 0.82(2) no . .
N(2) H(2A) 0.88(2) no . .
C(1) H(1) 0.940 no . .
C(2) H(2) 0.940 no . .
C(3) H(3) 0.940 no . .
C(4) H(4) 0.940 no . .
C(5) H(5) 0.940 no . .
C(11) H(6) 0.940 no . .
C(12) H(7) 0.940 no . .
C(13) H(8) 0.940 no . .
C(16) H(9) 0.940 no . .
C(17) H(10) 0.940 no . .
C(18) H(11) 0.940 no . .
C(19) H(12) 0.940 no . .
C(20) H(13) 0.940 no . .
C(24) H(14) 0.940 no . .
C(25) H(15) 0.940 no . .
C(26) H(16) 0.940 no . .
C(27) H(17) 0.940 no . .
C(30) H(18) 0.970 no . .
C(30) H(19) 0.970 no . .
C(30) H(20) 0.970 no . .

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(29) O(4) C(30) 115.87(18) yes . . .
C(7) N(1) C(8) 125.7(2) yes . . .
C(10) N(2) C(14) 127.9(2) yes . . .
C(2) C(1) C(6) 120.4(2) yes . . .
C(1) C(2) C(3) 120.1(2) yes . . .
C(2) C(3) C(4) 119.5(2) yes . . .
C(3) C(4) C(5) 120.5(3) yes . . .
C(4) C(5) C(6) 120.5(2) yes . . .
C(1) C(6) C(5) 119.0(2) yes . . .
C(1) C(6) C(7) 123.2(2) yes . . .
C(5) C(6) C(7) 117.6(2) yes . . .
O(1) C(7) N(1) 122.3(2) yes . . .
O(1) C(7) C(6) 121.8(2) yes . . .
N(1) C(7) C(6) 115.8(2) yes . . .
N(1) C(8) C(9) 118.24(19) yes . . .
N(1) C(8) C(13) 122.18(19) yes . . .
C(9) C(8) C(13) 119.4(2) yes . . .
C(8) C(9) C(10) 119.56(19) yes . . .
C(8) C(9) C(21) 120.2(2) yes . . .
C(10) C(9) C(21) 120.26(18) yes . . .
N(2) C(10) C(9) 116.78(18) yes . . .
N(2) C(10) C(11) 122.9(2) yes . . .
C(9) C(10) C(11) 120.3(2) yes . . .
C(10) C(11) C(12) 119.0(2) yes . . .
C(11) C(12) C(13) 122.2(2) yes . . .
C(8) C(13) C(12) 119.6(2) yes . . .
O(2) C(14) N(2) 124.0(2) yes . . .
O(2) C(14) C(15) 121.3(2) yes . . .
N(2) C(14) C(15) 114.6(2) yes . . .
C(14) C(15) C(16) 118.2(2) yes . . .
C(14) C(15) C(20) 122.5(2) yes . . .
C(16) C(15) C(20) 119.2(2) yes . . .
C(15) C(16) C(17) 120.4(2) yes . . .
C(16) C(17) C(18) 120.3(3) yes . . .
C(17) C(18) C(19) 120.4(2) yes . . .
C(18) C(19) C(20) 119.6(3) yes . . .
C(15) C(20) C(19) 120.1(2) yes . . .
C(9) C(21) C(22) 178.9(2) yes . . .
C(21) C(22) C(23) 175.4(2) yes . . .
C(22) C(23) C(24) 117.4(2) yes . . .
C(22) C(23) C(28) 123.32(19) yes . . .
C(24) C(23) C(28) 119.22(19) yes . . .
C(23) C(24) C(25) 120.4(2) yes . . .
C(24) C(25) C(26) 119.5(2) yes . . .
C(25) C(26) C(27) 120.9(2) yes . . .
C(26) C(27) C(28) 120.7(2) yes . . .
C(23) C(28) C(27) 119.3(2) yes . . .
C(23) C(28) C(29) 120.32(19) yes . . .
C(27) C(28) C(29) 120.3(2) yes . . .
O(3) C(29) O(4) 122.4(2) yes . . .
O(3) C(29) C(28) 125.7(2) yes . . .
O(4) C(29) C(28) 111.84(18) yes . . .
C(7) N(1) H(1A) 119.3(17) no . . .
C(8) N(1) H(1A) 114.2(17) no . . .
C(10) N(2) H(2A) 113.2(16) no . . .
C(14) N(2) H(2A) 119.0(16) no . . .
C(2) C(1) H(1) 119.8 no . . .
C(6) C(1) H(1) 119.8 no . . .
C(1) C(2) H(2) 119.9 no . . .
C(3) C(2) H(2) 119.9 no . . .
C(2) C(3) H(3) 120.3 no . . .
C(4) C(3) H(3) 120.3 no . . .
C(3) C(4) H(4) 119.8 no . . .
C(5) C(4) H(4) 119.8 no . . .
C(4) C(5) H(5) 119.8 no . . .
C(6) C(5) H(5) 119.8 no . . .
C(10) C(11) H(6) 120.5 no . . .
C(12) C(11) H(6) 120.5 no . . .
C(11) C(12) H(7) 118.9 no . . .
C(13) C(12) H(7) 118.9 no . . .
C(8) C(13) H(8) 120.2 no . . .
C(12) C(13) H(8) 120.2 no . . .
C(15) C(16) H(9) 119.8 no . . .
C(17) C(16) H(9) 119.8 no . . .
C(16) C(17) H(10) 119.9 no . . .
C(18) C(17) H(10) 119.9 no . . .
C(17) C(18) H(11) 119.8 no . . .
C(19) C(18) H(11) 119.8 no . . .
C(18) C(19) H(12) 120.2 no . . .
C(20) C(19) H(12) 120.2 no . . .
C(15) C(20) H(13) 120.0 no . . .
C(19) C(20) H(13) 120.0 no . . .
C(23) C(24) H(14) 119.8 no . . .
C(25) C(24) H(14) 119.8 no . . .
C(24) C(25) H(15) 120.3 no . . .
C(26) C(25) H(15) 120.3 no . . .
C(25) C(26) H(16) 119.6 no . . .
C(27) C(26) H(16) 119.6 no . . .
C(26) C(27) H(17) 119.7 no . . .
C(28) C(27) H(17) 119.7 no . . .
O(4) C(30) H(18) 109.5 no . . .
O(4) C(30) H(19) 109.5 no . . .
O(4) C(30) H(20) 109.5 no . . .
H(18) C(30) H(19) 109.5 no . . .
H(18) C(30) H(20) 109.5 no . . .
H(19) C(30) H(20) 109.5 no . . .

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(30) O(4) C(29) O(3) 2.9(4) ? . . . .
C(30) O(4) C(29) C(28) -177.8(2) ? . . . .
C(7) N(1) C(8) C(9) 155.7(2) ? . . . .
C(7) N(1) C(8) C(13) -28.9(4) ? . . . .
C(8) N(1) C(7) O(1) -6.6(4) ? . . . .
C(8) N(1) C(7) C(6) 173.5(2) ? . . . .
C(10) N(2) C(14) O(2) 3.6(4) ? . . . .
C(10) N(2) C(14) C(15) -176.7(2) ? . . . .
C(14) N(2) C(10) C(9) 155.5(2) ? . . . .
C(14) N(2) C(10) C(11) -25.5(4) ? . . . .
C(2) C(1) C(6) C(5) 0.3(3) ? . . . .
C(2) C(1) C(6) C(7) -173.6(2) ? . . . .
C(6) C(1) C(2) C(3) -1.8(3) ? . . . .
C(1) C(2) C(3) C(4) 1.6(3) ? . . . .
C(2) C(3) C(4) C(5) -0.0(3) ? . . . .
C(3) C(4) C(5) C(6) -1.5(3) ? . . . .
C(4) C(5) C(6) C(1) 1.3(3) ? . . . .
C(4) C(5) C(6) C(7) 175.6(2) ? . . . .
C(1) C(6) C(7) O(1) 138.5(2) ? . . . .
C(1) C(6) C(7) N(1) -41.7(3) ? . . . .
C(5) C(6) C(7) O(1) -35.6(3) ? . . . .
C(5) C(6) C(7) N(1) 144.3(2) ? . . . .
N(1) C(8) C(9) C(10) 174.3(2) ? . . . .
N(1) C(8) C(9) C(21) -4.9(3) ? . . . .
N(1) C(8) C(13) C(12) -173.6(2) ? . . . .
C(9) C(8) C(13) C(12) 1.7(4) ? . . . .
C(13) C(8) C(9) C(10) -1.2(3) ? . . . .
C(13) C(8) C(9) C(21) 179.5(2) ? . . . .
C(8) C(9) C(10) N(2) 179.2(2) ? . . . .
C(8) C(9) C(10) C(11) 0.1(3) ? . . . .
C(8) C(9) C(21) C(22) 45(14) ? . . . .
C(10) C(9) C(21) C(22) -134(13) ? . . . .
C(21) C(9) C(10) N(2) -1.6(3) ? . . . .
C(21) C(9) C(10) C(11) 179.3(2) ? . . . .
N(2) C(10) C(11) C(12) -178.6(2) ? . . . .
C(9) C(10) C(11) C(12) 0.5(4) ? . . . .
C(10) C(11) C(12) C(13) 0.1(3) ? . . . .
C(11) C(12) C(13) C(8) -1.2(4) ? . . . .
O(2) C(14) C(15) C(16) 38.6(4) ? . . . .
O(2) C(14) C(15) C(20) -139.8(3) ? . . . .
N(2) C(14) C(15) C(16) -141.1(2) ? . . . .
N(2) C(14) C(15) C(20) 40.5(4) ? . . . .
C(14) C(15) C(16) C(17) -177.2(3) ? . . . .
C(14) C(15) C(20) C(19) 177.7(3) ? . . . .
C(16) C(15) C(20) C(19) -0.7(5) ? . . . .
C(20) C(15) C(16) C(17) 1.3(5) ? . . . .
C(15) C(16) C(17) C(18) -0.6(5) ? . . . .
C(16) C(17) C(18) C(19) -0.6(6) ? . . . .
C(17) C(18) C(19) C(20) 1.2(6) ? . . . .
C(18) C(19) C(20) C(15) -0.5(5) ? . . . .
C(9) C(21) C(22) C(23) 131(12) ? . . . .
C(21) C(22) C(23) C(24) 16(3) ? . . . .
C(21) C(22) C(23) C(28) -163(3) ? . . . .
C(22) C(23) C(24) C(25) -178.5(2) ? . . . .
C(22) C(23) C(28) C(27) 179.2(2) ? . . . .
C(22) C(23) C(28) C(29) -0.0(3) ? . . . .
C(24) C(23) C(28) C(27) 0.0(3) ? . . . .
C(24) C(23) C(28) C(29) -179.2(2) ? . . . .
C(28) C(23) C(24) C(25) 0.7(4) ? . . . .
C(23) C(24) C(25) C(26) -0.5(4) ? . . . .
C(24) C(25) C(26) C(27) -0.4(4) ? . . . .
C(25) C(26) C(27) C(28) 1.1(4) ? . . . .
C(26) C(27) C(28) C(23) -0.9(4) ? . . . .
C(26) C(27) C(28) C(29) 178.3(2) ? . . . .
C(23) C(28) C(29) O(3) -1.4(4) ? . . . .
C(23) C(28) C(29) O(4) 179.3(2) ? . . . .
C(27) C(28) C(29) O(3) 179.4(2) ? . . . .
C(27) C(28) C(29) O(4) 0.1(2) ? . . . .

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(4) 3.573(3) ? . 2_554
O(1) C(17) 3.287(4) ? . 2_464
O(1) C(25) 3.525(2) ? . 1_454
O(2) N(2) 2.991(2) ? . 2_564
O(2) C(15) 3.436(3) ? . 2_564
O(2) C(20) 3.258(4) ? . 2_564
O(2) C(21) 3.541(2) ? . 2_564
O(2) C(22) 3.534(2) ? . 2_564
O(2) C(24) 3.469(3) ? . 2_564
O(2) C(30) 3.250(3) ? . 1_565
O(3) C(28) 3.567(3) ? . 2_554
O(4) C(9) 3.487(3) ? . 2_555
O(4) C(21) 3.584(3) ? . 2_555
N(1) C(2) 3.456(3) ? . 2_555
N(2) O(2) 2.991(2) ? . 2_565
C(1) C(5) 3.566(3) ? . 2_554
C(1) C(7) 3.519(3) ? . 2_554
C(2) N(1) 3.456(3) ? . 2_554
C(2) C(7) 3.460(3) ? . 2_554
C(4) O(1) 3.573(3) ? . 2_555
C(5) C(1) 3.566(3) ? . 2_555
C(7) C(1) 3.519(3) ? . 2_555
C(7) C(2) 3.460(3) ? . 2_555
C(8) C(30) 3.391(4) ? . 2_554
C(9) O(4) 3.487(3) ? . 2_554
C(9) C(30) 3.583(4) ? . 2_554
C(13) C(30) 3.578(4) ? . 2_554
C(15) O(2) 3.436(3) ? . 2_565
C(17) O(1) 3.287(4) ? . 2_665
C(20) O(2) 3.258(4) ? . 2_565
C(21) O(2) 3.541(2) ? . 2_565
C(21) O(4) 3.584(3) ? . 2_554
C(22) O(2) 3.534(2) ? . 2_565
C(22) C(27) 3.541(3) ? . 2_554
C(23) C(26) 3.597(4) ? . 2_554
C(24) O(2) 3.469(3) ? . 2_565
C(25) O(1) 3.525(2) ? . 1_656
C(26) C(23) 3.597(4) ? . 2_555
C(26) C(28) 3.575(4) ? . 2_555
C(27) C(22) 3.541(3) ? . 2_555
C(28) O(3) 3.567(3) ? . 2_555
C(28) C(26) 3.575(4) ? . 2_554
C(30) O(2) 3.250(3) ? . 1_545
C(30) C(8) 3.391(4) ? . 2_555
C(30) C(9) 3.583(4) ? . 2_555
C(30) C(13) 3.578(4) ? . 2_555
O(1) H(2) 3.457 ? . 2_555
O(1) H(4) 3.204 ? . 2_554
O(1) H(10) 2.655 ? . 2_464
O(1) H(15) 2.614 ? . 1_454
O(2) H(13) 3.152 ? . 2_564
O(2) H(14) 2.705 ? . 2_564
O(2) H(18) 2.529 ? . 1_565
O(2) H(20) 3.240 ? . 1_565
O(2) H(2A) 2.23(2) ? . 2_564
O(3) H(1) 2.714 ? . 2_555
O(4) H(9) 2.894 ? . 1_545
O(4) H(1A) 3.53(3) ? . 2_555
N(1) H(1) 3.286 ? . 2_555
N(1) H(2) 2.914 ? . 2_555
N(1) H(19) 3.359 ? . 2_554
N(1) H(20) 3.596 ? . 2_554
N(2) H(6) 3.367 ? . 2_565
N(2) H(20) 3.489 ? . 1_565
C(1) H(5) 3.344 ? . 2_554
C(1) H(1A) 3.51(2) ? . 2_554
C(2) H(1A) 3.55(2) ? . 2_554
C(3) H(8) 3.414 ? . 2_555
C(3) H(11) 3.405 ? . 1_444
C(3) H(12) 3.303 ? . 2_454
C(4) H(8) 3.302 ? . 2_555
C(4) H(12) 3.208 ? . 2_454
C(4) H(15) 3.445 ? . 2_454
C(4) H(16) 2.993 ? . 1_454
C(5) H(1) 3.502 ? . 2_555
C(5) H(15) 3.523 ? . 1_454
C(5) H(16) 2.910 ? . 1_454
C(6) H(1) 3.312 ? . 2_555
C(6) H(5) 3.338 ? . 2_554
C(7) H(1) 3.361 ? . 2_555
C(7) H(2) 3.235 ? . 2_555
C(7) H(15) 3.488 ? . 1_454
C(8) H(2) 3.024 ? . 2_555
C(8) H(19) 3.258 ? . 2_554
C(8) H(20) 2.882 ? . 2_554
C(9) H(2) 3.187 ? . 2_555
C(9) H(6) 3.548 ? . 2_565
C(9) H(20) 2.980 ? . 2_554
C(10) H(6) 3.428 ? . 2_565
C(10) H(20) 3.088 ? . 2_554
C(11) H(18) 3.393 ? . 1_565
C(11) H(20) 3.364 ? . 1_565
C(11) H(20) 3.104 ? . 2_554
C(11) H(2A) 3.51(3) ? . 2_564
C(12) H(11) 3.389 ? . 1_454
C(12) H(20) 3.005 ? . 2_554
C(13) H(19) 3.383 ? . 2_554
C(13) H(20) 2.917 ? . 2_554
C(14) H(14) 3.531 ? . 2_564
C(14) H(18) 3.182 ? . 1_565
C(14) H(20) 3.331 ? . 1_565
C(14) H(2A) 3.24(2) ? . 2_564
C(16) H(14) 3.070 ? . 2_564
C(16) H(15) 3.377 ? . 2_564
C(16) H(17) 3.257 ? . 1_565
C(17) H(15) 3.433 ? . 2_564
C(17) H(17) 3.448 ? . 1_565
C(18) H(3) 3.481 ? . 1_666
C(18) H(7) 3.378 ? . 1_656
C(19) H(3) 3.327 ? . 2_655
C(19) H(4) 3.368 ? . 2_655
C(21) H(2) 3.174 ? . 2_555
C(21) H(17) 3.445 ? . 2_554
C(21) H(18) 3.380 ? . 2_555
C(22) H(17) 3.272 ? . 2_554
C(22) H(18) 3.125 ? . 2_555
C(23) H(16) 3.574 ? . 2_554
C(23) H(17) 3.593 ? . 2_554
C(23) H(18) 3.393 ? . 2_555
C(24) H(4) 3.333 ? . 2_655
C(24) H(9) 2.922 ? . 2_565
C(24) H(16) 3.597 ? . 2_554
C(24) H(18) 3.525 ? . 2_555
C(25) H(4) 3.054 ? . 2_655
C(25) H(5) 3.129 ? . 2_655
C(25) H(9) 3.128 ? . 2_565
C(26) H(5) 3.583 ? . 1_656
C(26) H(5) 3.107 ? . 2_655
C(27) H(9) 3.384 ? . 1_545
C(29) H(1) 3.262 ? . 2_555
C(29) H(1A) 3.57(3) ? . 2_555
C(30) H(6) 3.087 ? . 1_545
C(30) H(9) 3.486 ? . 1_545
H(1) O(3) 2.714 ? . 2_554
H(1) N(1) 3.286 ? . 2_554
H(1) C(5) 3.502 ? . 2_554
H(1) C(6) 3.312 ? . 2_554
H(1) C(7) 3.361 ? . 2_554
H(1) C(29) 3.262 ? . 2_554
H(1) H(5) 3.530 ? . 2_554
H(1) H(19) 3.542 ? . 2_554
H(1) H(1A) 2.962 ? . 2_554
H(2) O(1) 3.457 ? . 2_554
H(2) N(1) 2.914 ? . 2_554
H(2) C(7) 3.235 ? . 2_554
H(2) C(8) 3.024 ? . 2_554
H(2) C(9) 3.187 ? . 2_554
H(2) C(21) 3.174 ? . 2_554
H(2) H(6) 3.185 ? . 1_545
H(2) H(7) 3.408 ? . 1_545
H(2) H(1A) 3.028 ? . 2_554
H(3) C(18) 3.481 ? . 1_444
H(3) C(19) 3.327 ? . 2_454
H(3) H(7) 3.023 ? . 1_545
H(3) H(8) 3.272 ? . 2_555
H(3) H(10) 3.470 ? . 1_444
H(3) H(11) 2.744 ? . 1_444
H(3) H(12) 2.742 ? . 2_454
H(4) O(1) 3.204 ? . 2_555
H(4) C(19) 3.368 ? . 2_454
H(4) C(24) 3.333 ? . 2_454
H(4) C(25) 3.054 ? . 2_454
H(4) H(8) 3.069 ? . 2_555
H(4) H(12) 2.540 ? . 2_454
H(4) H(13) 3.426 ? . 2_454
H(4) H(14) 3.240 ? . 2_454
H(4) H(15) 2.739 ? . 2_454
H(4) H(16) 3.043 ? . 1_454
H(5) C(1) 3.344 ? . 2_555
H(5) C(6) 3.338 ? . 2_555
H(5) C(25) 3.129 ? . 2_454
H(5) C(26) 3.583 ? . 1_454
H(5) C(26) 3.107 ? . 2_454
H(5) H(1) 3.530 ? . 2_555
H(5) H(15) 3.173 ? . 1_454
H(5) H(15) 3.065 ? . 2_454
H(5) H(16) 2.886 ? . 1_454
H(5) H(16) 3.018 ? . 2_454
H(6) N(2) 3.367 ? . 2_564
H(6) C(9) 3.548 ? . 2_564
H(6) C(10) 3.428 ? . 2_564
H(6) C(30) 3.087 ? . 1_565
H(6) H(2) 3.185 ? . 1_565
H(6) H(18) 2.547 ? . 1_565
H(6) H(19) 3.472 ? . 1_565
H(6) H(20) 2.833 ? . 1_565
H(6) H(2A) 2.998 ? . 2_564
H(7) C(18) 3.378 ? . 1_454
H(7) H(2) 3.408 ? . 1_565
H(7) H(3) 3.023 ? . 1_565
H(7) H(11) 2.522 ? . 1_454
H(7) H(12) 3.492 ? . 1_454
H(7) H(20) 3.541 ? . 2_554
H(8) C(3) 3.414 ? . 2_554
H(8) C(4) 3.302 ? . 2_554
H(8) H(3) 3.272 ? . 2_554
H(8) H(4) 3.069 ? . 2_554
H(8) H(11) 3.589 ? . 1_454
H(8) H(12) 2.945 ? . 1_454
H(8) H(19) 3.542 ? . 2_554
H(8) H(20) 3.429 ? . 2_554
H(9) O(4) 2.894 ? . 1_565
H(9) C(24) 2.922 ? . 2_564
H(9) C(25) 3.128 ? . 2_564
H(9) C(27) 3.384 ? . 1_565
H(9) C(30) 3.486 ? . 1_565
H(9) H(14) 2.479 ? . 2_564
H(9) H(15) 2.879 ? . 2_564
H(9) H(17) 2.723 ? . 1_565
H(9) H(18) 3.266 ? . 1_565
H(10) O(1) 2.655 ? . 2_665
H(10) H(3) 3.470 ? . 1_666
H(10) H(15) 2.984 ? . 2_564
H(10) H(16) 3.350 ? . 1_565
H(10) H(17) 3.100 ? . 1_565
H(11) C(3) 3.405 ? . 1_666
H(11) C(12) 3.389 ? . 1_656
H(11) H(3) 2.744 ? . 1_666
H(11) H(7) 2.522 ? . 1_656
H(11) H(8) 3.589 ? . 1_656
H(12) C(3) 3.303 ? . 2_655
H(12) C(4) 3.208 ? . 2_655
H(12) H(3) 2.742 ? . 2_655
H(12) H(4) 2.540 ? . 2_655
H(12) H(7) 3.492 ? . 1_656
H(12) H(8) 2.945 ? . 1_656
H(13) O(2) 3.152 ? . 2_565
H(13) H(4) 3.426 ? . 2_655
H(14) O(2) 2.705 ? . 2_565
H(14) C(14) 3.531 ? . 2_565
H(14) C(16) 3.070 ? . 2_565
H(14) H(4) 3.240 ? . 2_655
H(14) H(9) 2.479 ? . 2_565
H(14) H(18) 3.374 ? . 2_555
H(15) O(1) 2.614 ? . 1_656
H(15) C(4) 3.445 ? . 2_655
H(15) C(5) 3.523 ? . 1_656
H(15) C(7) 3.488 ? . 1_656
H(15) C(16) 3.377 ? . 2_565
H(15) C(17) 3.433 ? . 2_565
H(15) H(4) 2.739 ? . 2_655
H(15) H(5) 3.173 ? . 1_656
H(15) H(5) 3.065 ? . 2_655
H(15) H(9) 2.879 ? . 2_565
H(15) H(10) 2.984 ? . 2_565
H(16) C(4) 2.993 ? . 1_656
H(16) C(5) 2.910 ? . 1_656
H(16) C(23) 3.574 ? . 2_555
H(16) C(24) 3.597 ? . 2_555
H(16) H(4) 3.043 ? . 1_656
H(16) H(5) 2.886 ? . 1_656
H(16) H(5) 3.018 ? . 2_655
H(16) H(10) 3.350 ? . 1_545
H(17) C(16) 3.257 ? . 1_545
H(17) C(17) 3.448 ? . 1_545
H(17) C(21) 3.445 ? . 2_555
H(17) C(22) 3.272 ? . 2_555
H(17) C(23) 3.593 ? . 2_555
H(17) H(9) 2.723 ? . 1_545
H(17) H(10) 3.100 ? . 1_545
H(18) O(2) 2.529 ? . 1_545
H(18) C(11) 3.393 ? . 1_545
H(18) C(14) 3.182 ? . 1_545
H(18) C(21) 3.380 ? . 2_554
H(18) C(22) 3.125 ? . 2_554
H(18) C(23) 3.393 ? . 2_554
H(18) C(24) 3.525 ? . 2_554
H(18) H(6) 2.547 ? . 1_545
H(18) H(9) 3.266 ? . 1_545
H(18) H(14) 3.374 ? . 2_554
H(19) N(1) 3.359 ? . 2_555
H(19) C(8) 3.258 ? . 2_555
H(19) C(13) 3.383 ? . 2_555
H(19) H(1) 3.542 ? . 2_555
H(19) H(6) 3.472 ? . 1_545
H(19) H(8) 3.542 ? . 2_555
H(19) H(1A) 3.486 ? . 2_555
H(20) O(2) 3.240 ? . 1_545
H(20) N(1) 3.596 ? . 2_555
H(20) N(2) 3.489 ? . 1_545
H(20) C(8) 2.882 ? . 2_555
H(20) C(9) 2.980 ? . 2_555
H(20) C(10) 3.088 ? . 2_555
H(20) C(11) 3.364 ? . 1_545
H(20) C(11) 3.104 ? . 2_555
H(20) C(12) 3.005 ? . 2_555
H(20) C(13) 2.917 ? . 2_555
H(20) C(14) 3.331 ? . 1_545
H(20) H(6) 2.833 ? . 1_545
H(20) H(7) 3.541 ? . 2_555
H(20) H(8) 3.429 ? . 2_555
H(1A) O(4) 3.53(3) ? . 2_554
H(1A) C(1) 3.51(2) ? . 2_555
H(1A) C(2) 3.55(2) ? . 2_555
H(1A) C(29) 3.57(3) ? . 2_554
H(1A) H(1) 2.962 ? . 2_555
H(1A) H(2) 3.028 ? . 2_555
H(1A) H(19) 3.486 ? . 2_554
H(2A) O(2) 2.23(2) ? . 2_565
H(2A) C(11) 3.51(3) ? . 2_565
H(2A) C(14) 3.24(2) ? . 2_565
H(2A) H(6) 2.998 ? . 2_565
####################################################################### 
# 
# 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__User-defined
_database_code_depnum_ccdc_archive 'CCDC 871789'
_audit_update_record             
;
2012-03-15 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
#TrackingRef '10151_web_deposit_cif_file_0_IanM.Jones_1331836705.ij-2-158-1.cif'


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

# CHEMICAL DATA

_chemical_formula_sum            'C31 H24 N2 O5 '
_chemical_formula_moiety         'C31 H24 N2 O5 '
_chemical_formula_weight         504.54
_chemical_melting_point          ?

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

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z

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

_cell_length_a                   12.1075(14)
_cell_length_b                   12.4511(14)
_cell_length_c                   8.6144(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.293(2)
_cell_angle_gamma                90.0000
_cell_volume                     1252.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10831
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6
_cell_measurement_temperature    223.1

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

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528.00
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.991

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

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.85
_diffrn_reflns_number            12654
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

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

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. 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             5695
_reflns_number_gt                3747
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1390
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5695
_refine_ls_number_parameters     352
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2811 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.3(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
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)
;

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

# 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 0.6227(2) 0.41702(16) 0.4659(2) 0.0590(5) Uani 1.00 1 d . . .
O(2) O 1.1312(2) 0.7986(2) 0.5893(4) 0.0994(9) Uani 1.00 1 d . . .
O(3) O 1.1176(2) 1.3026(2) 0.5793(4) 0.1038(10) Uani 1.00 1 d . . .
O(4) O 0.7710(2) 0.99259(18) 0.3247(3) 0.0682(6) Uani 1.00 1 d . . .
O(5) O 0.6979(2) 1.14111(18) 0.1952(2) 0.0702(6) Uani 1.00 1 d . . .
N(1) N 0.6934(2) 0.5120(2) 0.2896(3) 0.0480(6) Uani 1.00 1 d . . .
N(2) N 0.9382(2) 0.8151(2) 0.5150(3) 0.0537(6) Uani 1.00 1 d . . .
C(1) C 0.4110(3) 0.4101(2) 0.2131(4) 0.0610(8) Uani 1.00 1 d . . .
C(2) C 0.3201(3) 0.3706(2) 0.0937(5) 0.0710(9) Uani 1.00 1 d . . .
C(3) C 0.3380(3) 0.3271(2) -0.0427(4) 0.0733(10) Uani 1.00 1 d . . .
C(4) C 0.4468(3) 0.3236(2) -0.0652(4) 0.0652(9) Uani 1.00 1 d . . .
C(5) C 0.5388(2) 0.3650(2) 0.0522(3) 0.0524(7) Uani 1.00 1 d . . .
C(6) C 0.5210(2) 0.4076(2) 0.1919(3) 0.0466(7) Uani 1.00 1 d . . .
C(7) C 0.6166(2) 0.4460(2) 0.3276(3) 0.0442(6) Uani 1.00 1 d . . .
C(8) C 0.7913(2) 0.5541(2) 0.4043(3) 0.0450(6) Uani 1.00 1 d . . .
C(9) C 0.8155(2) 0.6643(2) 0.4016(3) 0.0420(6) Uani 1.00 1 d . . .
C(10) C 0.9126(2) 0.7045(2) 0.5146(3) 0.0500(7) Uani 1.00 1 d . . .
C(11) C 0.9796(2) 0.6360(2) 0.6274(4) 0.0632(8) Uani 1.00 1 d . . .
C(12) C 0.9535(2) 0.5283(2) 0.6270(4) 0.0645(9) Uani 1.00 1 d . . .
C(13) C 0.8606(2) 0.4870(2) 0.5150(4) 0.0581(8) Uani 1.00 1 d . . .
C(14) C 1.0482(2) 0.8558(2) 0.5576(4) 0.0622(8) Uani 1.00 1 d . . .
C(15) C 1.0608(2) 0.9746(2) 0.5597(3) 0.0538(7) Uani 1.00 1 d . . .
C(16) C 1.1532(3) 1.0164(3) 0.5128(4) 0.0729(10) Uani 1.00 1 d . . .
C(17) C 1.1735(3) 1.1251(3) 0.5173(4) 0.0821(11) Uani 1.00 1 d . . .
C(18) C 1.1038(3) 1.1936(3) 0.5728(4) 0.0723(10) Uani 1.00 1 d . . .
C(19) C 1.0145(3) 1.1534(2) 0.6231(4) 0.0669(9) Uani 1.00 1 d . . .
C(20) C 0.9918(2) 1.0445(2) 0.6146(4) 0.0601(8) Uani 1.00 1 d . . .
C(21) C 1.2072(4) 1.3497(4) 0.5225(6) 0.135(2) Uani 1.00 1 d . . .
C(22) C 0.7402(2) 0.7352(2) 0.2918(3) 0.0450(6) Uani 1.00 1 d . . .
C(23) C 0.6786(2) 0.7988(2) 0.2057(3) 0.0460(6) Uani 1.00 1 d . . .
C(24) C 0.6003(2) 0.8673(2) 0.0958(3) 0.0444(6) Uani 1.00 1 d . . .
C(25) C 0.5111(2) 0.8187(2) -0.0209(4) 0.0568(7) Uani 1.00 1 d . . .
C(26) C 0.4332(3) 0.8795(2) -0.1313(4) 0.0621(8) Uani 1.00 1 d . . .
C(27) C 0.4406(3) 0.9887(2) -0.1275(4) 0.0655(9) Uani 1.00 1 d . . .
C(28) C 0.5266(2) 1.0386(2) -0.0139(4) 0.0585(8) Uani 1.00 1 d . . .
C(29) C 0.6068(2) 0.9793(2) 0.0989(3) 0.0456(6) Uani 1.00 1 d . . .
C(30) C 0.7001(2) 1.0352(2) 0.2191(3) 0.0503(7) Uani 1.00 1 d . . .
C(31) C 0.7804(3) 1.2032(2) 0.3105(4) 0.0690(9) Uani 1.00 1 d . . .
H(1) H 0.3985 0.4385 0.3081 0.073 Uiso 1.00 1 c R . .
H(2) H 0.2455 0.3738 0.1067 0.085 Uiso 1.00 1 c R . .
H(3) H 0.2758 0.2991 -0.1221 0.088 Uiso 1.00 1 c R . .
H(4) H 0.4586 0.2934 -0.1595 0.078 Uiso 1.00 1 c R . .
H(5) H 0.6128 0.3640 0.0367 0.063 Uiso 1.00 1 c R . .
H(6) H 1.0434 0.6631 0.7049 0.076 Uiso 1.00 1 c R . .
H(7) H 0.9997 0.4825 0.7042 0.077 Uiso 1.00 1 c R . .
H(8) H 0.8446 0.4132 0.5140 0.070 Uiso 1.00 1 c R . .
H(9) H 1.2026 0.9698 0.4774 0.087 Uiso 1.00 1 c R . .
H(10) H 1.2352 1.1525 0.4823 0.099 Uiso 1.00 1 c R . .
H(11) H 0.9679 1.2001 0.6639 0.080 Uiso 1.00 1 c R . .
H(12) H 0.9286 1.0180 0.6468 0.072 Uiso 1.00 1 c R . .
H(13) H 1.2764 1.3539 0.6102 0.162 Uiso 1.00 1 c R . .
H(14) H 1.1846 1.4214 0.4822 0.162 Uiso 1.00 1 c R . .
H(15) H 1.2213 1.3060 0.4366 0.162 Uiso 1.00 1 c R . .
H(16) H 0.5044 0.7434 -0.0237 0.068 Uiso 1.00 1 c R . .
H(17) H 0.3747 0.8456 -0.2096 0.075 Uiso 1.00 1 c R . .
H(18) H 0.3869 1.0299 -0.2026 0.079 Uiso 1.00 1 c R . .
H(19) H 0.5313 1.1140 -0.0124 0.070 Uiso 1.00 1 c R . .
H(20) H 0.7479 1.2252 0.3970 0.083 Uiso 1.00 1 c R . .
H(21) H 0.8010 1.2664 0.2583 0.083 Uiso 1.00 1 c R . .
H(22) H 0.8483 1.1601 0.3540 0.083 Uiso 1.00 1 c R . .
H(1A) H 0.683(2) 0.535(2) 0.201(3) 0.042(8) Uiso 1.00 1 c . . .
H(2A) H 0.886(2) 0.860(2) 0.456(3) 0.055(9) Uiso 1.00 1 c . . .



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

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_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(7) 1.228(3) yes . .
O(2) C(14) 1.203(4) yes . .
O(3) C(18) 1.367(4) yes . .
O(3) C(21) 1.429(7) yes . .
O(4) C(30) 1.197(3) yes . .
O(5) C(30) 1.334(3) yes . .
O(5) C(31) 1.435(3) yes . .
N(1) C(7) 1.345(4) yes . .
N(1) C(8) 1.428(3) yes . .
N(2) C(10) 1.411(4) yes . .
N(2) C(14) 1.381(4) yes . .
C(1) C(2) 1.383(4) yes . .
C(1) C(6) 1.392(5) yes . .
C(2) C(3) 1.362(6) yes . .
C(3) C(4) 1.382(5) yes . .
C(4) C(5) 1.391(4) yes . .
C(5) C(6) 1.382(4) yes . .
C(6) C(7) 1.490(3) yes . .
C(8) C(9) 1.404(4) yes . .
C(8) C(13) 1.374(3) yes . .
C(9) C(10) 1.407(3) yes . .
C(9) C(22) 1.432(3) yes . .
C(10) C(11) 1.384(4) yes . .
C(11) C(12) 1.377(4) yes . .
C(12) C(13) 1.374(4) yes . .
C(14) C(15) 1.486(4) yes . .
C(15) C(16) 1.388(5) yes . .
C(15) C(20) 1.374(4) yes . .
C(16) C(17) 1.374(6) yes . .
C(17) C(18) 1.372(6) yes . .
C(18) C(19) 1.362(5) yes . .
C(19) C(20) 1.381(4) yes . .
C(22) C(23) 1.201(3) yes . .
C(23) C(24) 1.431(3) yes . .
C(24) C(25) 1.404(3) yes . .
C(24) C(29) 1.397(3) yes . .
C(25) C(26) 1.376(4) yes . .
C(26) C(27) 1.362(4) yes . .
C(27) C(28) 1.375(4) yes . .
C(28) C(29) 1.391(3) yes . .
C(29) C(30) 1.489(3) yes . .
N(1) H(1A) 0.80(3) no . .
N(2) H(2A) 0.89(2) no . .
C(1) H(1) 0.940 no . .
C(2) H(2) 0.940 no . .
C(3) H(3) 0.940 no . .
C(4) H(4) 0.940 no . .
C(5) H(5) 0.940 no . .
C(11) H(6) 0.940 no . .
C(12) H(7) 0.940 no . .
C(13) H(8) 0.940 no . .
C(16) H(9) 0.940 no . .
C(17) H(10) 0.940 no . .
C(19) H(11) 0.940 no . .
C(20) H(12) 0.940 no . .
C(21) H(13) 0.970 no . .
C(21) H(14) 0.970 no . .
C(21) H(15) 0.970 no . .
C(25) H(16) 0.940 no . .
C(26) H(17) 0.940 no . .
C(27) H(18) 0.940 no . .
C(28) H(19) 0.940 no . .
C(31) H(20) 0.970 no . .
C(31) H(21) 0.970 no . .
C(31) H(22) 0.970 no . .

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(18) O(3) C(21) 119.3(3) yes . . .
C(30) O(5) C(31) 116.4(2) yes . . .
C(7) N(1) C(8) 123.9(2) yes . . .
C(10) N(2) C(14) 123.7(2) yes . . .
C(2) C(1) C(6) 119.7(3) yes . . .
C(1) C(2) C(3) 120.5(3) yes . . .
C(2) C(3) C(4) 120.5(3) yes . . .
C(3) C(4) C(5) 119.8(3) yes . . .
C(4) C(5) C(6) 119.8(3) yes . . .
C(1) C(6) C(5) 119.8(2) yes . . .
C(1) C(6) C(7) 117.5(2) yes . . .
C(5) C(6) C(7) 122.6(2) yes . . .
O(1) C(7) N(1) 123.2(2) yes . . .
O(1) C(7) C(6) 120.1(2) yes . . .
N(1) C(7) C(6) 116.7(2) yes . . .
N(1) C(8) C(9) 119.1(2) yes . . .
N(1) C(8) C(13) 120.1(2) yes . . .
C(9) C(8) C(13) 120.9(2) yes . . .
C(8) C(9) C(10) 118.5(2) yes . . .
C(8) C(9) C(22) 120.9(2) yes . . .
C(10) C(9) C(22) 120.5(2) yes . . .
N(2) C(10) C(9) 119.5(2) yes . . .
N(2) C(10) C(11) 120.9(2) yes . . .
C(9) C(10) C(11) 119.6(2) yes . . .
C(10) C(11) C(12) 120.4(2) yes . . .
C(11) C(12) C(13) 120.7(2) yes . . .
C(8) C(13) C(12) 119.8(2) yes . . .
O(2) C(14) N(2) 122.1(3) yes . . .
O(2) C(14) C(15) 120.7(2) yes . . .
N(2) C(14) C(15) 117.2(2) yes . . .
C(14) C(15) C(16) 117.2(3) yes . . .
C(14) C(15) C(20) 124.4(3) yes . . .
C(16) C(15) C(20) 118.2(3) yes . . .
C(15) C(16) C(17) 120.9(3) yes . . .
C(16) C(17) C(18) 120.0(4) yes . . .
O(3) C(18) C(17) 123.5(4) yes . . .
O(3) C(18) C(19) 116.8(3) yes . . .
C(17) C(18) C(19) 119.7(3) yes . . .
C(18) C(19) C(20) 120.5(3) yes . . .
C(15) C(20) C(19) 120.7(3) yes . . .
C(9) C(22) C(23) 176.6(3) yes . . .
C(22) C(23) C(24) 175.3(3) yes . . .
C(23) C(24) C(25) 117.9(2) yes . . .
C(23) C(24) C(29) 123.9(2) yes . . .
C(25) C(24) C(29) 118.2(2) yes . . .
C(24) C(25) C(26) 121.0(2) yes . . .
C(25) C(26) C(27) 120.3(2) yes . . .
C(26) C(27) C(28) 120.1(2) yes . . .
C(27) C(28) C(29) 121.0(2) yes . . .
C(24) C(29) C(28) 119.5(2) yes . . .
C(24) C(29) C(30) 120.5(2) yes . . .
C(28) C(29) C(30) 120.0(2) yes . . .
O(4) C(30) O(5) 122.4(2) yes . . .
O(4) C(30) C(29) 125.6(2) yes . . .
O(5) C(30) C(29) 111.9(2) yes . . .
C(7) N(1) H(1A) 120(2) no . . .
C(8) N(1) H(1A) 115(2) no . . .
C(10) N(2) H(2A) 120(2) no . . .
C(14) N(2) H(2A) 114(2) no . . .
C(2) C(1) H(1) 120.2 no . . .
C(6) C(1) H(1) 120.2 no . . .
C(1) C(2) H(2) 119.8 no . . .
C(3) C(2) H(2) 119.8 no . . .
C(2) C(3) H(3) 119.8 no . . .
C(4) C(3) H(3) 119.7 no . . .
C(3) C(4) H(4) 120.1 no . . .
C(5) C(4) H(4) 120.1 no . . .
C(4) C(5) H(5) 120.1 no . . .
C(6) C(5) H(5) 120.1 no . . .
C(10) C(11) H(6) 119.8 no . . .
C(12) C(11) H(6) 119.8 no . . .
C(11) C(12) H(7) 119.6 no . . .
C(13) C(12) H(7) 119.6 no . . .
C(8) C(13) H(8) 120.1 no . . .
C(12) C(13) H(8) 120.1 no . . .
C(15) C(16) H(9) 119.6 no . . .
C(17) C(16) H(9) 119.6 no . . .
C(16) C(17) H(10) 120.0 no . . .
C(18) C(17) H(10) 120.0 no . . .
C(18) C(19) H(11) 119.7 no . . .
C(20) C(19) H(11) 119.8 no . . .
C(15) C(20) H(12) 119.7 no . . .
C(19) C(20) H(12) 119.7 no . . .
O(3) C(21) H(13) 109.5 no . . .
O(3) C(21) H(14) 109.5 no . . .
O(3) C(21) H(15) 109.5 no . . .
H(13) C(21) H(14) 109.5 no . . .
H(13) C(21) H(15) 109.5 no . . .
H(14) C(21) H(15) 109.5 no . . .
C(24) C(25) H(16) 119.5 no . . .
C(26) C(25) H(16) 119.5 no . . .
C(25) C(26) H(17) 119.9 no . . .
C(27) C(26) H(17) 119.9 no . . .
C(26) C(27) H(18) 120.0 no . . .
C(28) C(27) H(18) 120.0 no . . .
C(27) C(28) H(19) 119.5 no . . .
C(29) C(28) H(19) 119.5 no . . .
O(5) C(31) H(20) 109.5 no . . .
O(5) C(31) H(21) 109.5 no . . .
O(5) C(31) H(22) 109.5 no . . .
H(20) C(31) H(21) 109.5 no . . .
H(20) C(31) H(22) 109.5 no . . .
H(21) C(31) H(22) 109.5 no . . .

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(21) O(3) C(18) C(17) 1.5(5) ? . . . .
C(21) O(3) C(18) C(19) -177.7(3) ? . . . .
C(31) O(5) C(30) O(4) -4.4(5) ? . . . .
C(31) O(5) C(30) C(29) 176.5(3) ? . . . .
C(7) N(1) C(8) C(9) -132.6(3) ? . . . .
C(7) N(1) C(8) C(13) 47.7(4) ? . . . .
C(8) N(1) C(7) O(1) 1.2(4) ? . . . .
C(8) N(1) C(7) C(6) -178.5(2) ? . . . .
C(10) N(2) C(14) O(2) 4.2(5) ? . . . .
C(10) N(2) C(14) C(15) -177.0(3) ? . . . .
C(14) N(2) C(10) C(9) -147.9(3) ? . . . .
C(14) N(2) C(10) C(11) 34.3(5) ? . . . .
C(2) C(1) C(6) C(5) -0.4(4) ? . . . .
C(2) C(1) C(6) C(7) -177.0(2) ? . . . .
C(6) C(1) C(2) C(3) 1.5(5) ? . . . .
C(1) C(2) C(3) C(4) -1.3(5) ? . . . .
C(2) C(3) C(4) C(5) -0.1(4) ? . . . .
C(3) C(4) C(5) C(6) 1.2(4) ? . . . .
C(4) C(5) C(6) C(1) -0.9(4) ? . . . .
C(4) C(5) C(6) C(7) 175.4(2) ? . . . .
C(1) C(6) C(7) O(1) 45.5(3) ? . . . .
C(1) C(6) C(7) N(1) -134.8(2) ? . . . .
C(5) C(6) C(7) O(1) -131.0(3) ? . . . .
C(5) C(6) C(7) N(1) 48.8(3) ? . . . .
N(1) C(8) C(9) C(10) -179.6(2) ? . . . .
N(1) C(8) C(9) C(22) 3.4(4) ? . . . .
N(1) C(8) C(13) C(12) -178.8(3) ? . . . .
C(9) C(8) C(13) C(12) 1.5(5) ? . . . .
C(13) C(8) C(9) C(10) 0.2(4) ? . . . .
C(13) C(8) C(9) C(22) -176.8(3) ? . . . .
C(8) C(9) C(10) N(2) -179.5(2) ? . . . .
C(8) C(9) C(10) C(11) -1.7(4) ? . . . .
C(8) C(9) C(22) C(23) 147(5) ? . . . .
C(10) C(9) C(22) C(23) -30(6) ? . . . .
C(22) C(9) C(10) N(2) -2.6(4) ? . . . .
C(22) C(9) C(10) C(11) 175.2(3) ? . . . .
N(2) C(10) C(11) C(12) 179.5(3) ? . . . .
C(9) C(10) C(11) C(12) 1.7(5) ? . . . .
C(10) C(11) C(12) C(13) -0.0(5) ? . . . .
C(11) C(12) C(13) C(8) -1.5(5) ? . . . .
O(2) C(14) C(15) C(16) 34.0(5) ? . . . .
O(2) C(14) C(15) C(20) -141.5(3) ? . . . .
N(2) C(14) C(15) C(16) -144.8(3) ? . . . .
N(2) C(14) C(15) C(20) 39.6(4) ? . . . .
C(14) C(15) C(16) C(17) -177.5(3) ? . . . .
C(14) C(15) C(20) C(19) 175.3(2) ? . . . .
C(16) C(15) C(20) C(19) -0.2(3) ? . . . .
C(20) C(15) C(16) C(17) -1.6(4) ? . . . .
C(15) C(16) C(17) C(18) 1.8(5) ? . . . .
C(16) C(17) C(18) O(3) -179.2(3) ? . . . .
C(16) C(17) C(18) C(19) -0.1(4) ? . . . .
O(3) C(18) C(19) C(20) 177.5(3) ? . . . .
C(17) C(18) C(19) C(20) -1.7(5) ? . . . .
C(18) C(19) C(20) C(15) 1.8(4) ? . . . .
C(9) C(22) C(23) C(24) -160(4) ? . . . .
C(22) C(23) C(24) C(25) 5(4) ? . . . .
C(22) C(23) C(24) C(29) -176(4) ? . . . .
C(23) C(24) C(25) C(26) -179.5(3) ? . . . .
C(23) C(24) C(29) C(28) 179.8(3) ? . . . .
C(23) C(24) C(29) C(30) 1.2(5) ? . . . .
C(25) C(24) C(29) C(28) -1.0(5) ? . . . .
C(25) C(24) C(29) C(30) -179.5(3) ? . . . .
C(29) C(24) C(25) C(26) 1.2(5) ? . . . .
C(24) C(25) C(26) C(27) -0.9(5) ? . . . .
C(25) C(26) C(27) C(28) 0.5(6) ? . . . .
C(26) C(27) C(28) C(29) -0.3(6) ? . . . .
C(27) C(28) C(29) C(24) 0.5(5) ? . . . .
C(27) C(28) C(29) C(30) 179.1(3) ? . . . .
C(24) C(29) C(30) O(4) -4.3(5) ? . . . .
C(24) C(29) C(30) O(5) 174.8(3) ? . . . .
C(28) C(29) C(30) O(4) 177.2(3) ? . . . .
C(28) C(29) C(30) O(5) -3.7(4) ? . . . .

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) N(1) 2.834(3) ? . 2_565
O(1) C(5) 3.058(3) ? . 2_565
O(1) C(6) 3.367(3) ? . 2_565
O(1) C(7) 3.570(3) ? . 2_565
O(1) C(22) 3.375(3) ? . 2_565
O(1) C(23) 3.348(3) ? . 2_565
O(1) C(25) 3.245(3) ? . 2_565
O(2) C(2) 3.103(4) ? . 2_665
O(2) C(3) 3.393(5) ? . 2_665
O(3) C(12) 3.528(4) ? . 1_565
O(4) C(29) 3.483(4) ? . 2_575
O(5) C(5) 3.427(3) ? . 1_565
N(1) O(1) 2.834(3) ? . 2_564
N(1) C(13) 3.496(4) ? . 2_564
N(2) C(31) 3.570(5) ? . 2_575
C(2) O(2) 3.103(4) ? . 2_464
C(3) O(2) 3.393(5) ? . 2_464
C(5) O(1) 3.058(3) ? . 2_564
C(5) O(5) 3.427(3) ? . 1_545
C(5) C(7) 3.337(4) ? . 2_564
C(6) O(1) 3.367(3) ? . 2_564
C(7) O(1) 3.570(3) ? . 2_564
C(7) C(5) 3.337(4) ? . 2_565
C(10) C(31) 3.539(5) ? . 2_575
C(12) O(3) 3.528(4) ? . 1_545
C(13) N(1) 3.496(4) ? . 2_565
C(16) C(20) 3.552(4) ? . 2_574
C(20) C(16) 3.552(4) ? . 2_575
C(22) O(1) 3.375(3) ? . 2_564
C(23) O(1) 3.348(3) ? . 2_564
C(25) O(1) 3.245(3) ? . 2_564
C(27) C(29) 3.502(5) ? . 2_574
C(29) O(4) 3.483(4) ? . 2_574
C(29) C(27) 3.502(5) ? . 2_575
C(31) N(2) 3.570(5) ? . 2_574
C(31) C(10) 3.539(5) ? . 2_574
O(1) H(5) 2.803 ? . 2_565
O(1) H(16) 2.473 ? . 2_565
O(1) H(20) 2.971 ? . 1_545
O(1) H(1A) 2.05(3) ? . 2_565
O(2) H(2) 2.537 ? . 2_665
O(2) H(3) 3.090 ? . 2_665
O(2) H(10) 3.342 ? . 2_575
O(2) H(15) 3.180 ? . 2_575
O(2) H(17) 3.056 ? . 1_656
O(3) H(3) 2.773 ? . 1_666
O(3) H(6) 3.141 ? . 2_574
O(3) H(7) 3.004 ? . 1_565
O(3) H(8) 3.487 ? . 1_565
O(4) H(12) 2.748 ? . 2_574
O(5) H(5) 3.145 ? . 1_565
O(5) H(12) 3.538 ? . 2_574
O(5) H(2A) 3.45(3) ? . 2_574
N(1) H(5) 2.994 ? . 2_565
N(1) H(8) 3.485 ? . 2_564
N(1) H(21) 3.362 ? . 1_545
N(2) H(11) 3.144 ? . 2_574
N(2) H(21) 3.165 ? . 2_575
N(2) H(22) 3.389 ? . 2_575
C(1) H(13) 3.364 ? . 2_474
C(1) H(16) 2.953 ? . 2_565
C(1) H(17) 3.306 ? . 2_565
C(2) H(13) 3.480 ? . 2_474
C(2) H(14) 3.080 ? . 2_474
C(2) H(15) 3.559 ? . 1_445
C(2) H(17) 3.157 ? . 2_565
C(3) H(1) 3.347 ? . 2_564
C(3) H(13) 2.904 ? . 1_444
C(3) H(17) 3.519 ? . 2_565
C(3) H(19) 3.501 ? . 1_545
C(4) H(1) 3.158 ? . 2_564
C(4) H(13) 3.029 ? . 1_444
C(4) H(19) 2.796 ? . 1_545
C(5) H(1) 3.378 ? . 2_564
C(5) H(19) 3.172 ? . 1_545
C(5) H(21) 3.430 ? . 1_545
C(6) H(16) 3.136 ? . 2_565
C(7) H(5) 2.981 ? . 2_565
C(7) H(16) 3.156 ? . 2_565
C(7) H(20) 3.152 ? . 1_545
C(7) H(21) 3.323 ? . 1_545
C(7) H(1A) 3.11(3) ? . 2_565
C(8) H(5) 2.884 ? . 2_565
C(8) H(7) 3.440 ? . 2_564
C(8) H(1A) 3.36(3) ? . 2_565
C(9) H(5) 3.002 ? . 2_565
C(9) H(8) 3.581 ? . 2_564
C(9) H(11) 3.528 ? . 2_574
C(9) H(21) 3.241 ? . 2_575
C(10) H(11) 3.472 ? . 2_574
C(10) H(21) 2.803 ? . 2_575
C(11) H(2) 3.273 ? . 2_665
C(11) H(14) 3.466 ? . 2_575
C(11) H(15) 3.474 ? . 2_575
C(11) H(21) 2.952 ? . 2_575
C(12) H(21) 3.510 ? . 2_575
C(12) H(1A) 3.59(3) ? . 2_565
C(13) H(5) 3.575 ? . 2_565
C(13) H(7) 3.538 ? . 2_564
C(13) H(20) 3.577 ? . 1_545
C(13) H(21) 3.481 ? . 1_545
C(13) H(1A) 3.02(3) ? . 2_565
C(14) H(11) 3.345 ? . 2_574
C(15) H(12) 3.495 ? . 2_574
C(16) H(18) 3.223 ? . 1_656
C(17) H(17) 3.520 ? . 2_675
C(17) H(18) 3.258 ? . 1_656
C(18) H(3) 3.176 ? . 1_666
C(18) H(6) 3.542 ? . 2_574
C(20) H(9) 3.479 ? . 2_575
C(21) H(1) 3.501 ? . 1_665
C(21) H(2) 3.523 ? . 2_675
C(21) H(3) 3.019 ? . 1_666
C(21) H(4) 3.587 ? . 1_666
C(21) H(6) 2.930 ? . 2_574
C(22) H(4) 3.561 ? . 2_565
C(22) H(5) 3.174 ? . 2_565
C(22) H(8) 3.512 ? . 2_564
C(22) H(11) 3.327 ? . 2_574
C(22) H(20) 3.463 ? . 2_574
C(23) H(4) 3.375 ? . 2_565
C(23) H(19) 3.541 ? . 2_575
C(23) H(20) 3.008 ? . 2_574
C(24) H(20) 3.011 ? . 2_574
C(25) H(10) 3.367 ? . 2_474
C(25) H(20) 3.176 ? . 2_574
C(26) H(10) 2.846 ? . 2_474
C(27) H(9) 3.280 ? . 2_474
C(27) H(10) 3.378 ? . 2_474
C(28) H(4) 3.430 ? . 1_565
C(29) H(18) 3.525 ? . 2_575
C(30) H(12) 3.064 ? . 2_574
C(31) H(5) 3.342 ? . 1_565
C(31) H(8) 3.129 ? . 1_565
H(1) C(3) 3.347 ? . 2_565
H(1) C(4) 3.158 ? . 2_565
H(1) C(5) 3.378 ? . 2_565
H(1) C(21) 3.501 ? . 1_445
H(1) H(4) 3.413 ? . 2_565
H(1) H(13) 3.478 ? . 1_445
H(1) H(13) 3.232 ? . 2_474
H(1) H(14) 3.324 ? . 1_445
H(1) H(15) 3.131 ? . 1_445
H(1) H(16) 2.810 ? . 2_565
H(1) H(17) 3.549 ? . 2_565
H(2) O(2) 2.537 ? . 2_464
H(2) C(11) 3.273 ? . 2_464
H(2) C(21) 3.523 ? . 2_474
H(2) H(6) 2.829 ? . 2_464
H(2) H(13) 3.410 ? . 2_474
H(2) H(14) 3.552 ? . 1_445
H(2) H(14) 2.789 ? . 2_474
H(2) H(15) 3.052 ? . 1_445
H(2) H(17) 3.333 ? . 2_565
H(3) O(2) 3.090 ? . 2_464
H(3) O(3) 2.773 ? . 1_444
H(3) C(18) 3.176 ? . 1_444
H(3) C(21) 3.019 ? . 1_444
H(3) H(13) 2.407 ? . 1_444
H(4) C(21) 3.587 ? . 1_444
H(4) C(22) 3.561 ? . 2_564
H(4) C(23) 3.375 ? . 2_564
H(4) C(28) 3.430 ? . 1_545
H(4) H(1) 3.413 ? . 2_564
H(4) H(13) 2.658 ? . 1_444
H(4) H(16) 3.359 ? . 2_564
H(4) H(18) 3.388 ? . 1_545
H(4) H(19) 2.604 ? . 1_545
H(5) O(1) 2.803 ? . 2_564
H(5) O(5) 3.145 ? . 1_545
H(5) N(1) 2.994 ? . 2_564
H(5) C(7) 2.981 ? . 2_564
H(5) C(8) 2.884 ? . 2_564
H(5) C(9) 3.002 ? . 2_564
H(5) C(13) 3.575 ? . 2_564
H(5) C(22) 3.174 ? . 2_564
H(5) C(31) 3.342 ? . 1_545
H(5) H(19) 3.259 ? . 1_545
H(5) H(20) 3.552 ? . 1_545
H(5) H(21) 2.832 ? . 1_545
H(5) H(1A) 3.458 ? . 2_564
H(6) O(3) 3.141 ? . 2_575
H(6) C(18) 3.542 ? . 2_575
H(6) C(21) 2.930 ? . 2_575
H(6) H(2) 2.829 ? . 2_665
H(6) H(14) 2.754 ? . 2_575
H(6) H(15) 2.551 ? . 2_575
H(6) H(21) 3.211 ? . 2_575
H(7) O(3) 3.004 ? . 1_545
H(7) C(8) 3.440 ? . 2_565
H(7) C(13) 3.538 ? . 2_565
H(7) H(11) 3.545 ? . 1_545
H(7) H(14) 3.393 ? . 1_545
H(7) H(14) 3.058 ? . 2_575
H(8) O(3) 3.487 ? . 1_545
H(8) N(1) 3.485 ? . 2_565
H(8) C(9) 3.581 ? . 2_565
H(8) C(22) 3.512 ? . 2_565
H(8) C(31) 3.129 ? . 1_545
H(8) H(11) 3.150 ? . 1_545
H(8) H(20) 2.691 ? . 1_545
H(8) H(21) 2.803 ? . 1_545
H(8) H(22) 3.444 ? . 1_545
H(8) H(1A) 2.918 ? . 2_565
H(9) C(20) 3.479 ? . 2_574
H(9) C(27) 3.280 ? . 2_675
H(9) H(17) 3.323 ? . 1_656
H(9) H(18) 3.146 ? . 1_656
H(9) H(18) 3.034 ? . 2_675
H(10) O(2) 3.342 ? . 2_574
H(10) C(25) 3.367 ? . 2_675
H(10) C(26) 2.846 ? . 2_675
H(10) C(27) 3.378 ? . 2_675
H(10) H(16) 3.521 ? . 2_675
H(10) H(17) 2.656 ? . 2_675
H(10) H(18) 3.231 ? . 1_656
H(10) H(18) 3.552 ? . 2_675
H(11) N(2) 3.144 ? . 2_575
H(11) C(9) 3.528 ? . 2_575
H(11) C(10) 3.472 ? . 2_575
H(11) C(14) 3.345 ? . 2_575
H(11) C(22) 3.327 ? . 2_575
H(11) H(7) 3.545 ? . 1_565
H(11) H(8) 3.150 ? . 1_565
H(11) H(2A) 3.032 ? . 2_575
H(12) O(4) 2.748 ? . 2_575
H(12) O(5) 3.538 ? . 2_575
H(12) C(15) 3.495 ? . 2_575
H(12) C(30) 3.064 ? . 2_575
H(12) H(22) 3.157 ? . 2_575
H(12) H(2A) 3.220 ? . 2_575
H(13) C(1) 3.364 ? . 2_675
H(13) C(2) 3.480 ? . 2_675
H(13) C(3) 2.904 ? . 1_666
H(13) C(4) 3.029 ? . 1_666
H(13) H(1) 3.478 ? . 1_665
H(13) H(1) 3.232 ? . 2_675
H(13) H(2) 3.410 ? . 2_675
H(13) H(3) 2.407 ? . 1_666
H(13) H(4) 2.658 ? . 1_666
H(13) H(16) 3.479 ? . 2_675
H(14) C(2) 3.080 ? . 2_675
H(14) C(11) 3.466 ? . 2_574
H(14) H(1) 3.324 ? . 1_665
H(14) H(2) 3.552 ? . 1_665
H(14) H(2) 2.789 ? . 2_675
H(14) H(6) 2.754 ? . 2_574
H(14) H(7) 3.393 ? . 1_565
H(14) H(7) 3.058 ? . 2_574
H(15) O(2) 3.180 ? . 2_574
H(15) C(2) 3.559 ? . 1_665
H(15) C(11) 3.474 ? . 2_574
H(15) H(1) 3.131 ? . 1_665
H(15) H(2) 3.052 ? . 1_665
H(15) H(6) 2.551 ? . 2_574
H(15) H(16) 3.410 ? . 2_675
H(15) H(17) 3.135 ? . 2_675
H(16) O(1) 2.473 ? . 2_564
H(16) C(1) 2.953 ? . 2_564
H(16) C(6) 3.136 ? . 2_564
H(16) C(7) 3.156 ? . 2_564
H(16) H(1) 2.810 ? . 2_564
H(16) H(4) 3.359 ? . 2_565
H(16) H(10) 3.521 ? . 2_474
H(16) H(13) 3.479 ? . 2_474
H(16) H(15) 3.410 ? . 2_474
H(16) H(20) 3.220 ? . 2_574
H(17) O(2) 3.056 ? . 1_454
H(17) C(1) 3.306 ? . 2_564
H(17) C(2) 3.157 ? . 2_564
H(17) C(3) 3.519 ? . 2_564
H(17) C(17) 3.520 ? . 2_474
H(17) H(1) 3.549 ? . 2_564
H(17) H(2) 3.333 ? . 2_564
H(17) H(9) 3.323 ? . 1_454
H(17) H(10) 2.656 ? . 2_474
H(17) H(15) 3.135 ? . 2_474
H(18) C(16) 3.223 ? . 1_454
H(18) C(17) 3.258 ? . 1_454
H(18) C(29) 3.525 ? . 2_574
H(18) H(4) 3.388 ? . 1_565
H(18) H(9) 3.146 ? . 1_454
H(18) H(9) 3.034 ? . 2_474
H(18) H(10) 3.231 ? . 1_454
H(18) H(10) 3.552 ? . 2_474
H(19) C(3) 3.501 ? . 1_565
H(19) C(4) 2.796 ? . 1_565
H(19) C(5) 3.172 ? . 1_565
H(19) C(23) 3.541 ? . 2_574
H(19) H(4) 2.604 ? . 1_565
H(19) H(5) 3.259 ? . 1_565
H(20) O(1) 2.971 ? . 1_565
H(20) C(7) 3.152 ? . 1_565
H(20) C(13) 3.577 ? . 1_565
H(20) C(22) 3.463 ? . 2_575
H(20) C(23) 3.008 ? . 2_575
H(20) C(24) 3.011 ? . 2_575
H(20) C(25) 3.176 ? . 2_575
H(20) H(5) 3.552 ? . 1_565
H(20) H(8) 2.691 ? . 1_565
H(20) H(16) 3.220 ? . 2_575
H(21) N(1) 3.362 ? . 1_565
H(21) N(2) 3.165 ? . 2_574
H(21) C(5) 3.430 ? . 1_565
H(21) C(7) 3.323 ? . 1_565
H(21) C(9) 3.241 ? . 2_574
H(21) C(10) 2.803 ? . 2_574
H(21) C(11) 2.952 ? . 2_574
H(21) C(12) 3.510 ? . 2_574
H(21) C(13) 3.481 ? . 1_565
H(21) H(5) 2.832 ? . 1_565
H(21) H(6) 3.211 ? . 2_574
H(21) H(8) 2.803 ? . 1_565
H(21) H(2A) 3.429 ? . 2_574
H(22) N(2) 3.389 ? . 2_574
H(22) H(8) 3.444 ? . 1_565
H(22) H(12) 3.157 ? . 2_574
H(22) H(2A) 3.586 ? . 2_574
H(1A) O(1) 2.05(3) ? . 2_564
H(1A) C(7) 3.11(3) ? . 2_564
H(1A) C(8) 3.36(3) ? . 2_564
H(1A) C(12) 3.59(3) ? . 2_564
H(1A) C(13) 3.02(3) ? . 2_564
H(1A) H(5) 3.458 ? . 2_565
H(1A) H(8) 2.918 ? . 2_564
H(2A) O(5) 3.45(3) ? . 2_575
H(2A) H(11) 3.032 ? . 2_574
H(2A) H(12) 3.220 ? . 2_574
H(2A) H(21) 3.429 ? . 2_575
H(2A) H(22) 3.586 ? . 2_575
