# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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__HAMILTON_HX02
_database_code_depnum_ccdc_archive 'CCDC 852853'
_audit_update_record             
;
2011-11-06 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_0_OlegKulikov_1320550742.hamilton_hx02.cif'


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

# CHEMICAL DATA

_chemical_formula_sum            'C17 H18 N2 O5 '
_chemical_formula_moiety         'C17 H18 N2 O5 '
_chemical_formula_weight         330.34
_chemical_melting_point          ?

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

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

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

_cell_length_a                   4.6091(5)
_cell_length_b                   14.1634(17)
_cell_length_c                   24.427(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.974(3)
_cell_angle_gamma                90.0000
_cell_volume                     1579.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8309
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.7
_cell_measurement_temperature    223.1

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696.00
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  0.985

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

# 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            10377
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31

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

# 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             3557
_reflns_number_gt                2267
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1614
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         3557
_refine_ls_number_parameters     230
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0620P)²+0.6763P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_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 0.011 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 -0.7368(4) 0.80842(12) 0.84364(7) 0.0482(4) Uani 1.00 1 d . . .
O(2) O -0.0779(4) 0.68600(11) 0.70767(7) 0.0464(4) Uani 1.00 1 d . . .
O(3) O 0.1414(5) 0.93701(12) 0.58756(9) 0.0680(6) Uani 1.00 1 d . . .
O(4) O 0.7606(4) 0.76651(13) 0.46039(8) 0.0588(5) Uani 1.00 1 d . . .
O(5) O 0.7411(4) 0.61704(12) 0.48777(7) 0.0482(4) Uani 1.00 1 d . . .
N(1) N -0.7402(6) 0.99363(18) 0.83411(10) 0.0519(6) Uani 1.00 1 d . . .
N(2) N -0.0025(4) 0.81431(15) 0.65615(8) 0.0418(5) Uani 1.00 1 d . . .
C(1) C -0.5953(5) 0.94174(17) 0.79892(10) 0.0383(5) Uani 1.00 1 d . . .
C(2) C -0.4470(6) 0.98339(17) 0.75997(11) 0.0486(7) Uani 1.00 1 d . . .
C(3) C -0.2909(5) 0.93008(17) 0.72682(11) 0.0445(6) Uani 1.00 1 d . . .
C(4) C -0.2792(5) 0.83264(16) 0.73161(10) 0.0352(5) Uani 1.00 1 d . . .
C(5) C -0.4285(5) 0.78987(16) 0.77091(9) 0.0357(5) Uani 1.00 1 d . . .
C(6) C -0.5831(5) 0.84300(16) 0.80388(10) 0.0354(5) Uani 1.00 1 d . . .
C(7) C -0.7513(6) 0.70905(19) 0.84971(12) 0.0543(7) Uani 1.00 1 d . . .
C(8) C -0.1129(5) 0.77034(16) 0.69826(10) 0.0351(5) Uani 1.00 1 d . . .
C(9) C 0.1690(5) 0.78025(17) 0.61765(10) 0.0366(5) Uani 1.00 1 d . . .
C(10) C 0.2483(5) 0.84757(17) 0.58063(11) 0.0423(6) Uani 1.00 1 d . . .
C(11) C 0.4146(5) 0.82345(17) 0.54068(10) 0.0440(6) Uani 1.00 1 d . . .
C(12) C 0.5077(5) 0.73053(17) 0.53624(10) 0.0367(5) Uani 1.00 1 d . . .
C(13) C 0.4338(5) 0.66410(17) 0.57313(10) 0.0404(5) Uani 1.00 1 d . . .
C(14) C 0.2651(5) 0.68834(17) 0.61368(10) 0.0402(6) Uani 1.00 1 d . . .
C(15) C 0.2786(8) 1.0132(2) 0.56579(17) 0.0873(12) Uani 1.00 1 d . . .
C(16) C 0.6827(5) 0.70879(18) 0.49116(10) 0.0392(5) Uani 1.00 1 d . . .
C(17) C 0.9044(6) 0.5903(2) 0.44380(11) 0.0528(7) Uani 1.00 1 d . . .
H(1) H -0.4522 1.0494 0.7559 0.058 Uiso 1.00 1 c R . .
H(1A) H -0.796(6) 1.053(2) 0.8233(12) 0.067(9) Uiso 1.00 1 c . . .
H(1B) H -0.875(5) 0.9655(19) 0.8470(11) 0.047(8) Uiso 1.00 1 c . . .
H(2) H -0.1913 0.9603 0.7007 0.053 Uiso 1.00 1 c R . .
H(2A) H -0.039(6) 0.877(2) 0.6525(12) 0.064(9) Uiso 1.00 1 c . . .
H(3) H -0.4231 0.7238 0.7749 0.043 Uiso 1.00 1 c R . .
H(4) H -0.8186 0.6805 0.8141 0.065 Uiso 1.00 1 c R . .
H(5) H -0.8869 0.6938 0.8754 0.065 Uiso 1.00 1 c R . .
H(6) H -0.5584 0.6849 0.8638 0.065 Uiso 1.00 1 c R . .
H(7) H 0.4664 0.8696 0.5161 0.053 Uiso 1.00 1 c R . .
H(8) H 0.4988 0.6015 0.5707 0.048 Uiso 1.00 1 c R . .
H(9) H 0.2158 0.6423 0.6385 0.048 Uiso 1.00 1 c R . .
H(10) H 0.4879 1.0017 0.5695 0.105 Uiso 1.00 1 c R . .
H(11) H 0.2417 1.0702 0.5857 0.105 Uiso 1.00 1 c R . .
H(12) H 0.2018 1.0206 0.5270 0.105 Uiso 1.00 1 c R . .
H(13) H 0.8778 0.5234 0.4362 0.063 Uiso 1.00 1 c R . .
H(14) H 1.1107 0.6034 0.4549 0.063 Uiso 1.00 1 c R . .
H(15) H 0.8342 0.6261 0.4108 0.063 Uiso 1.00 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
O(1) C(6) 1.370(3) yes . .
O(1) C(7) 1.418(3) yes . .
O(2) C(8) 1.223(2) yes . .
O(3) C(10) 1.378(3) yes . .
O(3) C(15) 1.393(4) yes . .
O(4) C(16) 1.199(3) yes . .
O(5) C(16) 1.332(3) yes . .
O(5) C(17) 1.445(3) yes . .
N(1) C(1) 1.373(3) yes . .
N(2) C(8) 1.360(3) yes . .
N(2) C(9) 1.396(3) yes . .
C(1) C(2) 1.379(3) yes . .
C(1) C(6) 1.404(3) yes . .
C(2) C(3) 1.380(3) yes . .
C(3) C(4) 1.385(3) yes . .
C(4) C(5) 1.395(3) yes . .
C(4) C(8) 1.484(3) yes . .
C(5) C(6) 1.372(3) yes . .
C(9) C(10) 1.397(3) yes . .
C(9) C(14) 1.383(3) yes . .
C(10) C(11) 1.365(3) yes . .
C(11) C(12) 1.393(3) yes . .
C(12) C(13) 1.378(3) yes . .
C(12) C(16) 1.485(3) yes . .
C(13) C(14) 1.385(3) yes . .
N(1) H(1A) 0.91(3) no . .
N(1) H(1B) 0.84(2) no . .
N(2) H(2A) 0.90(3) no . .
C(2) H(1) 0.940 no . .
C(3) H(2) 0.940 no . .
C(5) H(3) 0.940 no . .
C(7) H(4) 0.970 no . .
C(7) H(5) 0.970 no . .
C(7) H(6) 0.970 no . .
C(11) H(7) 0.940 no . .
C(13) H(8) 0.940 no . .
C(14) H(9) 0.940 no . .
C(15) H(10) 0.970 no . .
C(15) H(11) 0.970 no . .
C(15) H(12) 0.970 no . .
C(17) H(13) 0.970 no . .
C(17) H(14) 0.970 no . .
C(17) H(15) 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(6) O(1) C(7) 117.8(2) yes . . .
C(10) O(3) C(15) 118.4(2) yes . . .
C(16) O(5) C(17) 115.6(2) yes . . .
C(8) N(2) C(9) 131.1(2) yes . . .
N(1) C(1) C(2) 122.3(2) yes . . .
N(1) C(1) C(6) 119.8(2) yes . . .
C(2) C(1) C(6) 117.9(2) yes . . .
C(1) C(2) C(3) 121.3(2) yes . . .
C(2) C(3) C(4) 120.9(2) yes . . .
C(3) C(4) C(5) 118.3(2) yes . . .
C(3) C(4) C(8) 124.3(2) yes . . .
C(5) C(4) C(8) 117.5(2) yes . . .
C(4) C(5) C(6) 120.8(2) yes . . .
O(1) C(6) C(1) 113.5(2) yes . . .
O(1) C(6) C(5) 125.6(2) yes . . .
C(1) C(6) C(5) 120.9(2) yes . . .
O(2) C(8) N(2) 122.4(2) yes . . .
O(2) C(8) C(4) 122.8(2) yes . . .
N(2) C(8) C(4) 114.8(2) yes . . .
N(2) C(9) C(10) 115.1(2) yes . . .
N(2) C(9) C(14) 126.1(2) yes . . .
C(10) C(9) C(14) 118.8(2) yes . . .
O(3) C(10) C(9) 114.7(2) yes . . .
O(3) C(10) C(11) 124.3(2) yes . . .
C(9) C(10) C(11) 121.0(2) yes . . .
C(10) C(11) C(12) 120.1(2) yes . . .
C(11) C(12) C(13) 119.2(2) yes . . .
C(11) C(12) C(16) 117.3(2) yes . . .
C(13) C(12) C(16) 123.5(2) yes . . .
C(12) C(13) C(14) 120.8(2) yes . . .
C(9) C(14) C(13) 120.0(2) yes . . .
O(4) C(16) O(5) 123.1(2) yes . . .
O(4) C(16) C(12) 124.4(2) yes . . .
O(5) C(16) C(12) 112.6(2) yes . . .
C(1) N(1) H(1A) 117(2) no . . .
C(1) N(1) H(1B) 115.7(19) no . . .
H(1A) N(1) H(1B) 111(2) no . . .
C(8) N(2) H(2A) 116(2) no . . .
C(9) N(2) H(2A) 113(2) no . . .
C(1) C(2) H(1) 119.3 no . . .
C(3) C(2) H(1) 119.4 no . . .
C(2) C(3) H(2) 119.6 no . . .
C(4) C(3) H(2) 119.6 no . . .
C(4) C(5) H(3) 119.6 no . . .
C(6) C(5) H(3) 119.6 no . . .
O(1) C(7) H(4) 109.5 no . . .
O(1) C(7) H(5) 109.5 no . . .
O(1) C(7) H(6) 109.5 no . . .
H(4) C(7) H(5) 109.5 no . . .
H(4) C(7) H(6) 109.5 no . . .
H(5) C(7) H(6) 109.5 no . . .
C(10) C(11) H(7) 119.9 no . . .
C(12) C(11) H(7) 120.0 no . . .
C(12) C(13) H(8) 119.6 no . . .
C(14) C(13) H(8) 119.6 no . . .
C(9) C(14) H(9) 120.0 no . . .
C(13) C(14) H(9) 120.0 no . . .
O(3) C(15) H(10) 109.5 no . . .
O(3) C(15) H(11) 109.5 no . . .
O(3) C(15) H(12) 109.5 no . . .
H(10) C(15) H(11) 109.5 no . . .
H(10) C(15) H(12) 109.5 no . . .
H(11) C(15) H(12) 109.5 no . . .
O(5) C(17) H(13) 109.5 no . . .
O(5) C(17) H(14) 109.5 no . . .
O(5) C(17) H(15) 109.5 no . . .
H(13) C(17) H(14) 109.5 no . . .
H(13) C(17) H(15) 109.5 no . . .
H(14) C(17) H(15) 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(7) O(1) C(6) C(1) 176.6(2) ? . . . .
C(7) O(1) C(6) C(5) -3.4(3) ? . . . .
C(15) O(3) C(10) C(9) 159.9(2) ? . . . .
C(15) O(3) C(10) C(11) -21.3(3) ? . . . .
C(17) O(5) C(16) O(4) -0.5(3) ? . . . .
C(17) O(5) C(16) C(12) 178.41(19) ? . . . .
C(8) N(2) C(9) C(10) -178.5(2) ? . . . .
C(8) N(2) C(9) C(14) 1.0(3) ? . . . .
C(9) N(2) C(8) O(2) -2.1(3) ? . . . .
C(9) N(2) C(8) C(4) 178.0(2) ? . . . .
N(1) C(1) C(2) C(3) 176.8(2) ? . . . .
N(1) C(1) C(6) O(1) 3.0(3) ? . . . .
N(1) C(1) C(6) C(5) -177.0(2) ? . . . .
C(2) C(1) C(6) O(1) 179.94(17) ? . . . .
C(2) C(1) C(6) C(5) -0.1(2) ? . . . .
C(6) C(1) C(2) C(3) -0.0(3) ? . . . .
C(1) C(2) C(3) C(4) 0.2(3) ? . . . .
C(2) C(3) C(4) C(5) -0.2(3) ? . . . .
C(2) C(3) C(4) C(8) -179.0(2) ? . . . .
C(3) C(4) C(5) C(6) 0.1(2) ? . . . .
C(3) C(4) C(8) O(2) 171.2(2) ? . . . .
C(3) C(4) C(8) N(2) -9.0(3) ? . . . .
C(5) C(4) C(8) O(2) -7.6(3) ? . . . .
C(5) C(4) C(8) N(2) 172.20(19) ? . . . .
C(8) C(4) C(5) C(6) 179.0(2) ? . . . .
C(4) C(5) C(6) O(1) -179.96(13) ? . . . .
C(4) C(5) C(6) C(1) 0.0(2) ? . . . .
N(2) C(9) C(10) O(3) -0.8(3) ? . . . .
N(2) C(9) C(10) C(11) -179.7(2) ? . . . .
N(2) C(9) C(14) C(13) 179.7(2) ? . . . .
C(10) C(9) C(14) C(13) -0.8(3) ? . . . .
C(14) C(9) C(10) O(3) 179.7(2) ? . . . .
C(14) C(9) C(10) C(11) 0.8(3) ? . . . .
O(3) C(10) C(11) C(12) -178.7(2) ? . . . .
C(9) C(10) C(11) C(12) 0.1(2) ? . . . .
C(10) C(11) C(12) C(13) -1.0(3) ? . . . .
C(10) C(11) C(12) C(16) 178.8(2) ? . . . .
C(11) C(12) C(13) C(14) 1.1(3) ? . . . .
C(11) C(12) C(16) O(4) 3.9(3) ? . . . .
C(11) C(12) C(16) O(5) -175.1(2) ? . . . .
C(13) C(12) C(16) O(4) -176.3(2) ? . . . .
C(13) C(12) C(16) O(5) 4.8(3) ? . . . .
C(16) C(12) C(13) C(14) -178.7(2) ? . . . .
C(12) C(13) C(14) C(9) -0.2(3) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) O(4) 3.564(2) ? . 4_465
O(1) C(4) 3.458(2) ? . 1_455
O(1) C(5) 3.438(2) ? . 1_455
O(1) C(17) 3.450(3) ? . 4_365
O(2) N(1) 2.988(2) ? . 2_446
O(2) C(5) 3.497(2) ? . 1_655
O(2) C(14) 3.537(2) ? . 1_455
O(4) O(1) 3.564(2) ? . 4_664
O(4) C(7) 3.351(3) ? . 4_664
O(4) C(11) 3.456(3) ? . 1_655
O(4) C(15) 3.185(3) ? . 3_676
N(1) O(2) 2.988(2) ? . 2_456
N(1) C(2) 3.504(3) ? . 1_455
N(1) C(3) 3.504(3) ? . 1_455
N(1) C(13) 3.474(3) ? . 2_556
N(1) C(17) 3.535(4) ? . 4_365
N(2) C(4) 3.588(2) ? . 1_655
N(2) C(5) 3.594(2) ? . 1_655
C(1) C(3) 3.441(3) ? . 1_455
C(2) N(1) 3.504(3) ? . 1_655
C(3) N(1) 3.504(3) ? . 1_655
C(3) C(1) 3.441(3) ? . 1_655
C(4) O(1) 3.458(2) ? . 1_655
C(4) N(2) 3.588(2) ? . 1_455
C(4) C(6) 3.444(3) ? . 1_655
C(4) C(9) 3.578(3) ? . 1_455
C(5) O(1) 3.438(2) ? . 1_655
C(5) O(2) 3.497(2) ? . 1_455
C(5) N(2) 3.594(2) ? . 1_455
C(5) C(8) 3.409(3) ? . 1_455
C(6) C(4) 3.444(3) ? . 1_455
C(6) C(8) 3.454(3) ? . 1_455
C(7) O(4) 3.351(3) ? . 4_465
C(8) C(5) 3.409(3) ? . 1_655
C(8) C(6) 3.454(3) ? . 1_655
C(8) C(14) 3.492(3) ? . 1_455
C(9) C(4) 3.578(3) ? . 1_655
C(9) C(12) 3.473(3) ? . 1_455
C(11) O(4) 3.456(3) ? . 1_455
C(12) C(9) 3.473(3) ? . 1_655
C(13) N(1) 3.474(3) ? . 2_546
C(14) O(2) 3.537(2) ? . 1_655
C(14) C(8) 3.492(3) ? . 1_655
C(15) O(4) 3.185(3) ? . 3_676
C(17) O(1) 3.450(3) ? . 4_764
C(17) N(1) 3.535(4) ? . 4_764
O(1) H(3) 3.576 ? . 1_455
O(1) H(14) 3.157 ? . 4_365
O(1) H(15) 2.891 ? . 4_365
O(1) H(15) 3.046 ? . 4_465
O(2) H(1) 3.124 ? . 2_446
O(2) H(1) 3.147 ? . 2_546
O(2) H(1A) 2.08(3) ? . 2_446
O(2) H(1B) 3.39(2) ? . 2_446
O(2) H(3) 3.273 ? . 1_655
O(2) H(4) 2.708 ? . 1_655
O(2) H(9) 3.508 ? . 1_455
O(3) H(7) 3.483 ? . 1_455
O(3) H(10) 3.120 ? . 1_455
O(3) H(12) 3.077 ? . 3_576
O(4) H(5) 3.437 ? . 4_664
O(4) H(5) 2.863 ? . 4_764
O(4) H(6) 2.692 ? . 4_664
O(4) H(10) 3.520 ? . 3_676
O(4) H(11) 2.571 ? . 3_676
O(4) H(12) 3.033 ? . 3_676
O(5) H(8) 3.523 ? . 3_666
O(5) H(13) 3.096 ? . 3_766
O(5) H(14) 2.912 ? . 1_455
O(5) H(14) 3.451 ? . 3_766
N(1) H(8) 2.874 ? . 2_556
N(1) H(9) 3.177 ? . 2_456
N(1) H(9) 3.205 ? . 2_556
N(1) H(13) 3.255 ? . 4_365
N(1) H(13) 3.524 ? . 4_465
N(1) H(14) 3.410 ? . 4_365
N(1) H(15) 3.354 ? . 4_365
N(1) H(15) 3.466 ? . 4_465
C(1) H(1B) 3.38(2) ? . 1_655
C(1) H(2) 3.398 ? . 1_455
C(1) H(9) 3.567 ? . 2_556
C(1) H(15) 3.287 ? . 4_465
C(2) H(1A) 3.33(2) ? . 1_655
C(2) H(1B) 3.16(2) ? . 1_655
C(2) H(2) 3.549 ? . 1_455
C(2) H(3) 3.541 ? . 2_456
C(2) H(9) 3.408 ? . 2_556
C(3) H(1A) 3.51(2) ? . 1_655
C(3) H(1B) 3.31(2) ? . 1_655
C(4) H(4) 3.467 ? . 1_655
C(5) H(1) 3.497 ? . 2_446
C(5) H(4) 3.254 ? . 1_655
C(5) H(5) 3.583 ? . 1_655
C(6) H(15) 3.052 ? . 4_465
C(7) H(3) 3.377 ? . 1_455
C(7) H(11) 3.529 ? . 2_446
C(7) H(11) 3.293 ? . 2_546
C(7) H(15) 3.481 ? . 4_365
C(8) H(1A) 3.14(3) ? . 2_446
C(8) H(3) 3.520 ? . 1_655
C(8) H(4) 3.225 ? . 1_655
C(10) H(2A) 3.53(2) ? . 1_655
C(11) H(2A) 3.53(2) ? . 1_655
C(11) H(12) 3.398 ? . 3_676
C(12) H(14) 3.087 ? . 1_455
C(13) H(1A) 3.24(2) ? . 2_546
C(13) H(13) 3.013 ? . 3_666
C(13) H(14) 3.179 ? . 1_455
C(14) H(1A) 3.41(3) ? . 2_446
C(14) H(1A) 3.32(2) ? . 2_546
C(14) H(13) 3.269 ? . 3_666
C(15) H(5) 3.547 ? . 2_456
C(15) H(6) 3.150 ? . 2_556
C(15) H(7) 2.966 ? . 3_676
C(15) H(12) 2.980 ? . 3_576
C(15) H(12) 3.551 ? . 3_676
C(16) H(6) 3.497 ? . 4_664
C(16) H(14) 3.052 ? . 1_455
C(17) H(1B) 2.81(2) ? . 4_764
C(17) H(8) 3.283 ? . 3_666
C(17) H(13) 3.373 ? . 3_766
H(1) O(2) 3.124 ? . 2_456
H(1) O(2) 3.147 ? . 2_556
H(1) C(5) 3.497 ? . 2_456
H(1) H(1A) 3.236 ? . 1_655
H(1) H(1B) 3.435 ? . 1_655
H(1) H(3) 2.623 ? . 2_456
H(1) H(4) 2.920 ? . 2_456
H(1) H(6) 3.503 ? . 2_456
H(1) H(9) 2.964 ? . 2_556
H(1A) O(2) 2.08(3) ? . 2_456
H(1A) C(2) 3.33(2) ? . 1_455
H(1A) C(3) 3.51(2) ? . 1_455
H(1A) C(8) 3.14(3) ? . 2_456
H(1A) C(13) 3.24(2) ? . 2_556
H(1A) C(14) 3.41(3) ? . 2_456
H(1A) C(14) 3.32(2) ? . 2_556
H(1A) H(1) 3.236 ? . 1_455
H(1A) H(2) 3.535 ? . 1_455
H(1A) H(8) 2.841 ? . 2_556
H(1A) H(9) 2.591 ? . 2_456
H(1A) H(9) 2.988 ? . 2_556
H(1A) H(13) 3.492 ? . 4_365
H(1B) O(2) 3.39(2) ? . 2_456
H(1B) C(1) 3.38(2) ? . 1_455
H(1B) C(2) 3.16(2) ? . 1_455
H(1B) C(3) 3.31(2) ? . 1_455
H(1B) C(17) 2.81(2) ? . 4_365
H(1B) H(1) 3.435 ? . 1_455
H(1B) H(8) 3.128 ? . 2_556
H(1B) H(9) 3.002 ? . 2_456
H(1B) H(13) 2.599 ? . 4_365
H(1B) H(14) 2.819 ? . 4_365
H(1B) H(15) 2.546 ? . 4_365
H(2) C(1) 3.398 ? . 1_655
H(2) C(2) 3.549 ? . 1_655
H(2) H(1A) 3.535 ? . 1_655
H(2) H(4) 3.142 ? . 2_456
H(2) H(10) 3.388 ? . 1_455
H(2A) C(10) 3.53(2) ? . 1_455
H(2A) C(11) 3.53(2) ? . 1_455
H(2A) H(10) 3.282 ? . 1_455
H(3) O(1) 3.576 ? . 1_655
H(3) O(2) 3.273 ? . 1_455
H(3) C(2) 3.541 ? . 2_446
H(3) C(7) 3.377 ? . 1_655
H(3) C(8) 3.520 ? . 1_455
H(3) H(1) 2.623 ? . 2_446
H(3) H(4) 2.884 ? . 1_655
H(3) H(5) 3.262 ? . 1_655
H(4) O(2) 2.708 ? . 1_455
H(4) C(4) 3.467 ? . 1_455
H(4) C(5) 3.254 ? . 1_455
H(4) C(8) 3.225 ? . 1_455
H(4) H(1) 2.920 ? . 2_446
H(4) H(2) 3.142 ? . 2_446
H(4) H(3) 2.884 ? . 1_455
H(5) O(4) 2.863 ? . 4_365
H(5) O(4) 3.437 ? . 4_465
H(5) C(5) 3.583 ? . 1_455
H(5) C(15) 3.547 ? . 2_446
H(5) H(3) 3.262 ? . 1_455
H(5) H(6) 3.071 ? . 1_455
H(5) H(10) 3.450 ? . 2_546
H(5) H(11) 2.659 ? . 2_446
H(5) H(11) 3.467 ? . 2_546
H(5) H(14) 3.468 ? . 4_365
H(5) H(15) 3.035 ? . 4_365
H(6) O(4) 2.692 ? . 4_465
H(6) C(15) 3.150 ? . 2_546
H(6) C(16) 3.497 ? . 4_465
H(6) H(1) 3.503 ? . 2_446
H(6) H(5) 3.071 ? . 1_655
H(6) H(10) 3.057 ? . 2_546
H(6) H(11) 2.407 ? . 2_546
H(6) H(15) 3.344 ? . 4_465
H(7) O(3) 3.483 ? . 1_655
H(7) C(15) 2.966 ? . 3_676
H(7) H(10) 2.804 ? . 3_676
H(7) H(11) 3.107 ? . 3_676
H(7) H(12) 3.480 ? . 3_576
H(7) H(12) 2.513 ? . 3_676
H(8) O(5) 3.523 ? . 3_666
H(8) N(1) 2.874 ? . 2_546
H(8) C(17) 3.283 ? . 3_666
H(8) H(1A) 2.841 ? . 2_546
H(8) H(1B) 3.128 ? . 2_546
H(8) H(9) 3.533 ? . 1_655
H(8) H(13) 2.468 ? . 3_666
H(8) H(13) 3.399 ? . 3_766
H(8) H(14) 3.131 ? . 1_455
H(8) H(14) 3.517 ? . 3_766
H(9) O(2) 3.508 ? . 1_655
H(9) N(1) 3.177 ? . 2_446
H(9) N(1) 3.205 ? . 2_546
H(9) C(1) 3.567 ? . 2_546
H(9) C(2) 3.408 ? . 2_546
H(9) H(1) 2.964 ? . 2_546
H(9) H(1A) 2.591 ? . 2_446
H(9) H(1A) 2.988 ? . 2_546
H(9) H(1B) 3.002 ? . 2_446
H(9) H(8) 3.533 ? . 1_455
H(9) H(13) 2.968 ? . 3_666
H(10) O(3) 3.120 ? . 1_655
H(10) O(4) 3.520 ? . 3_676
H(10) H(2) 3.388 ? . 1_655
H(10) H(2A) 3.282 ? . 1_655
H(10) H(5) 3.450 ? . 2_556
H(10) H(6) 3.057 ? . 2_556
H(10) H(7) 2.804 ? . 3_676
H(10) H(10) 3.414 ? . 3_676
H(10) H(11) 3.576 ? . 1_655
H(10) H(12) 3.595 ? . 1_655
H(10) H(12) 2.939 ? . 3_676
H(11) O(4) 2.571 ? . 3_676
H(11) C(7) 3.529 ? . 2_456
H(11) C(7) 3.293 ? . 2_556
H(11) H(5) 2.659 ? . 2_456
H(11) H(5) 3.467 ? . 2_556
H(11) H(6) 2.407 ? . 2_556
H(11) H(7) 3.107 ? . 3_676
H(11) H(10) 3.576 ? . 1_455
H(11) H(12) 3.443 ? . 3_576
H(12) O(3) 3.077 ? . 3_576
H(12) O(4) 3.033 ? . 3_676
H(12) C(11) 3.398 ? . 3_676
H(12) C(15) 2.980 ? . 3_576
H(12) C(15) 3.551 ? . 3_676
H(12) H(7) 3.480 ? . 3_576
H(12) H(7) 2.513 ? . 3_676
H(12) H(10) 3.595 ? . 1_455
H(12) H(10) 2.939 ? . 3_676
H(12) H(11) 3.443 ? . 3_576
H(12) H(12) 2.205 ? . 3_576
H(12) H(12) 3.262 ? . 3_676
H(13) O(5) 3.096 ? . 3_766
H(13) N(1) 3.524 ? . 4_664
H(13) N(1) 3.255 ? . 4_764
H(13) C(13) 3.013 ? . 3_666
H(13) C(14) 3.269 ? . 3_666
H(13) C(17) 3.373 ? . 3_766
H(13) H(1A) 3.492 ? . 4_764
H(13) H(1B) 2.599 ? . 4_764
H(13) H(8) 2.468 ? . 3_666
H(13) H(8) 3.399 ? . 3_766
H(13) H(9) 2.968 ? . 3_666
H(13) H(13) 3.232 ? . 3_766
H(13) H(14) 3.204 ? . 3_766
H(14) O(1) 3.157 ? . 4_764
H(14) O(5) 2.912 ? . 1_655
H(14) O(5) 3.451 ? . 3_766
H(14) N(1) 3.410 ? . 4_764
H(14) C(12) 3.087 ? . 1_655
H(14) C(13) 3.179 ? . 1_655
H(14) C(16) 3.052 ? . 1_655
H(14) H(1B) 2.819 ? . 4_764
H(14) H(5) 3.468 ? . 4_764
H(14) H(8) 3.131 ? . 1_655
H(14) H(8) 3.517 ? . 3_766
H(14) H(13) 3.204 ? . 3_766
H(15) O(1) 3.046 ? . 4_664
H(15) O(1) 2.891 ? . 4_764
H(15) N(1) 3.466 ? . 4_664
H(15) N(1) 3.354 ? . 4_764
H(15) C(1) 3.287 ? . 4_664
H(15) C(6) 3.052 ? . 4_664
H(15) C(7) 3.481 ? . 4_764
H(15) H(1B) 2.546 ? . 4_764
H(15) H(5) 3.035 ? . 4_764
H(15) H(6) 3.344 ? . 4_664


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

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

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

# End of CIF

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



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

data_is01
_database_code_depnum_ccdc_archive 'CCDC 1438119'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H18 N2 O5'
_chemical_formula_weight         282.29

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.7375(15)
_cell_length_b                   8.0667(16)
_cell_length_c                   12.449(3)
_cell_angle_alpha                86.51(3)
_cell_angle_beta                 88.96(3)
_cell_angle_gamma                64.82(3)
_cell_volume                     701.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             300
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9796
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5757
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         28.20
_reflns_number_total             3425
_reflns_number_gt                2125
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3425
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.10066(15) 0.73867(14) 0.31110(9) 0.0319(3) Uani 1 1 d . . .
O2 O 0.21794(16) 0.27259(15) 0.40174(10) 0.0420(3) Uani 1 1 d . . .
O3 O 0.39888(15) 0.42936(13) 0.37242(9) 0.0284(3) Uani 1 1 d . . .
O4 O 0.25894(19) 0.25030(16) 0.05587(10) 0.0450(4) Uani 1 1 d . . .
O5 O 0.30067(17) 0.38570(14) -0.09809(9) 0.0365(3) Uani 1 1 d . . .
N1 N 0.17897(18) 0.56960(17) 0.15955(11) 0.0287(3) Uani 1 1 d . . .
N2 N 0.1453(2) 1.0220(2) 0.21034(15) 0.0396(4) Uani 1 1 d . . .
H1 H 0.168(3) 1.115(3) 0.1772(17) 0.065(7) Uiso 1 1 d . . .
H2 H 0.147(3) 1.011(2) 0.2783(17) 0.039(6) Uiso 1 1 d . . .
C1 C 0.1530(2) 0.7201(2) 0.20492(12) 0.0262(4) Uani 1 1 d . . .
C2 C 0.1732(2) 0.8725(2) 0.15426(13) 0.0282(4) Uani 1 1 d . . .
C3 C 0.2167(2) 0.8598(2) 0.04578(13) 0.0311(4) Uani 1 1 d . . .
H3A H 0.2286 0.9587 0.0061 0.037 Uiso 1 1 calc R . .
C4 C 0.2429(2) 0.7024(2) -0.00482(13) 0.0305(4) Uani 1 1 d . . .
H4A H 0.2721 0.6932 -0.0793 0.037 Uiso 1 1 calc R . .
C5 C 0.2262(2) 0.5594(2) 0.05387(13) 0.0273(4) Uani 1 1 d . . .
C6 C 0.0634(2) 0.5937(2) 0.36128(14) 0.0336(4) Uani 1 1 d . . .
H6A H -0.0302 0.5748 0.3164 0.040 Uiso 1 1 calc R . .
H6B H 0.0032 0.6329 0.4317 0.040 Uiso 1 1 calc R . .
C7 C 0.2362(2) 0.4116(2) 0.37938(13) 0.0292(4) Uani 1 1 d . . .
C8 C 0.5872(2) 0.2675(2) 0.38062(14) 0.0320(4) Uani 1 1 d . . .
C9 C 0.5985(3) 0.1344(2) 0.29675(16) 0.0433(5) Uani 1 1 d . . .
H9A H 0.5764 0.1975 0.2251 0.065 Uiso 1 1 calc R . .
H9B H 0.5010 0.0888 0.3114 0.065 Uiso 1 1 calc R . .
H9C H 0.7253 0.0311 0.2996 0.065 Uiso 1 1 calc R . .
C10 C 0.6170(3) 0.1816(2) 0.49448(15) 0.0429(5) Uani 1 1 d . . .
H10A H 0.5265 0.1273 0.5088 0.064 Uiso 1 1 calc R . .
H10B H 0.5957 0.2761 0.5455 0.064 Uiso 1 1 calc R . .
H10C H 0.7478 0.0860 0.5028 0.064 Uiso 1 1 calc R . .
C11 C 0.7230(2) 0.3548(2) 0.35517(16) 0.0409(5) Uani 1 1 d . . .
H11A H 0.6997 0.4099 0.2814 0.061 Uiso 1 1 calc R . .
H11B H 0.8549 0.2611 0.3620 0.061 Uiso 1 1 calc R . .
H11C H 0.7022 0.4502 0.4056 0.061 Uiso 1 1 calc R . .
C12 C 0.2614(2) 0.3836(2) 0.00706(13) 0.0304(4) Uani 1 1 d . . .
C13 C 0.3405(3) 0.2184(2) -0.14977(15) 0.0396(4) Uani 1 1 d . . .
H13A H 0.3678 0.2336 -0.2260 0.059 Uiso 1 1 calc R . .
H13B H 0.2294 0.1900 -0.1435 0.059 Uiso 1 1 calc R . .
H13C H 0.4514 0.1178 -0.1150 0.059 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3735(18) . ?
O1 C6 1.4256(19) . ?
O2 C7 1.2039(18) . ?
O3 C7 1.3269(19) . ?
O3 C8 1.486(2) . ?
O4 C12 1.2096(18) . ?
O5 C12 1.3392(19) . ?
O5 C13 1.4404(19) . ?
N1 C1 1.306(2) . ?
N1 C5 1.357(2) . ?
N2 H2 0.85(2) . ?
N2 H1 0.92(2) . ?
N2 C2 1.365(2) . ?
C1 C2 1.414(2) . ?
C2 C3 1.385(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.379(2) . ?
C5 C12 1.480(2) . ?
C6 C7 1.515(2) . ?
C8 C11 1.514(2) . ?
C8 C10 1.516(2) . ?
C8 C9 1.518(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C6 115.74(13) . . ?
C7 O3 C8 121.66(12) . . ?
C12 O5 C13 115.70(13) . . ?
C1 N1 C5 117.28(13) . . ?
H2 N2 H1 119(2) . . ?
H2 N2 C2 118.3(12) . . ?
H1 N2 C2 119.0(14) . . ?
N1 C1 O1 119.45(14) . . ?
N1 C1 C2 125.80(14) . . ?
O1 C1 C2 114.76(14) . . ?
N2 C2 C3 123.78(15) . . ?
N2 C2 C1 120.72(15) . . ?
C3 C2 C1 115.48(14) . . ?
C2 C3 C4 119.93(14) . . ?
C5 C4 C3 119.44(15) . . ?
N1 C5 C4 122.00(14) . . ?
N1 C5 C12 115.32(13) . . ?
C4 C5 C12 122.68(15) . . ?
O1 C6 C7 115.52(13) . . ?
O2 C7 O3 126.81(15) . . ?
O2 C7 C6 120.92(15) . . ?
O3 C7 C6 112.20(13) . . ?
O3 C8 C11 101.65(12) . . ?
O3 C8 C10 109.40(14) . . ?
C11 C8 C10 111.36(15) . . ?
O3 C8 C9 109.60(13) . . ?
C11 C8 C9 111.24(14) . . ?
C10 C8 C9 112.98(14) . . ?
O4 C12 O5 122.42(15) . . ?
O4 C12 C5 125.57(15) . . ?
O5 C12 C5 112.00(13) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.20
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1435026'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'{(C H3)8 C9 H4 O)[ (C O N H)2 (C6 H3 O C H (C H3)2)2 C O2 C H3]2}2 (C2 H5 O H)2 H2 O'
_chemical_formula_sum            'C69 H85 N4 O14.50'
_chemical_formula_weight         1202.40

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

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

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

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

_cell_length_a                   10.0873(13)
_cell_length_b                   16.344(2)
_cell_length_c                   41.016(5)
_cell_angle_alpha                80.339(4)
_cell_angle_beta                 83.426(4)
_cell_angle_gamma                72.997(4)
_cell_volume                     6359.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      21.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             2572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       '0.5 deg wide ω exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            182510
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         21.912
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.692
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.692
_reflns_number_total             15277
_reflns_number_gt                12911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXP (Sheldrick, 2008)'
_computing_publication_material  'SHELXCIF-2013/2 (Sheldrick, 2013)'
_refine_special_details          
;
 Refined as a 2-component twin.BASF 0.17
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+54.4645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15277
_refine_ls_number_parameters     1622
_refine_ls_number_restraints     1562
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1055
_refine_ls_wR_factor_ref         0.2745
_refine_ls_wR_factor_gt          0.2567
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0908(9) 0.4626(4) 0.60703(18) 0.0161(16) Uani 1 1 d . U . . .
C2 C 0.4695(9) 0.0928(5) 0.46789(19) 0.0200(17) Uani 1 1 d . U . . .
C3 C 0.4980(8) 0.0359(5) -0.14711(19) 0.0191(16) Uani 1 1 d . U . . .
C4 C 0.1228(8) 0.2159(5) 0.60268(18) 0.0170(16) Uani 1 1 d . U . . .
C5 C 0.5323(9) 0.2481(5) 0.38118(18) 0.0184(17) Uani 1 1 d . U . . .
H5 H 0.6307 0.2351 0.3782 0.022 Uiso 1 1 calc R U . . .
C6 C -0.0542(9) 0.4049(5) 0.5383(2) 0.0248(17) Uani 1 1 d . U . . .
C7 C 0.3191(8) 0.2970(5) 0.41386(18) 0.0171(16) Uani 1 1 d . U . . .
C8 C 0.4034(9) 0.3425(5) -0.04259(19) 0.0218(17) Uani 1 1 d . U . . .
H8A H 0.3420 0.3621 -0.0244 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6015(8) -0.0626(5) -0.18581(19) 0.0191(17) Uani 1 1 d . U . . .
H9 H 0.5947 -0.0899 -0.2040 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6432(8) 0.0432(4) -0.09949(18) 0.0155(16) Uani 1 1 d . U . . .
C11 C 0.2534(8) 0.2410(5) -0.16182(18) 0.0192(17) Uani 1 1 d . U . . .
C12 C 0.0119(8) 0.4952(5) 0.63839(18) 0.0185(16) Uani 1 1 d . U . . .
C13 C 0.1279(9) 0.3449(5) 0.4564(2) 0.0241(18) Uani 1 1 d . U . . .
C14 C -0.1071(9) 0.4745(5) 0.65373(19) 0.0199(17) Uani 1 1 d . U . . .
C15 C -0.3191(9) 0.4935(5) 0.69224(19) 0.0217(18) Uani 1 1 d . U . . .
C16 C 0.2846(8) 0.1155(5) -0.18893(19) 0.0204(17) Uani 1 1 d . U . . .
C17 C 0.6190(8) 0.0139(5) -0.13119(18) 0.0178(16) Uani 1 1 d . U . . .
C18 C 0.6015(9) 0.2920(5) 0.1828(2) 0.0228(17) Uani 1 1 d . U . . .
C19 C 0.4231(9) 0.1506(5) 0.52193(18) 0.0201(17) Uani 1 1 d . U . . .
C20 C 0.0574(9) 0.5551(5) 0.65099(19) 0.0234(18) Uani 1 1 d . U . . .
H20 H 0.1393 0.5689 0.6410 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5301(9) 0.2041(5) 0.32587(19) 0.0203(17) Uani 1 1 d . U . . .
C22 C 0.5770(10) 0.4692(5) 0.09796(19) 0.0264(18) Uani 1 1 d . U . . .
C23 C 0.4335(10) 0.4321(5) 0.0628(2) 0.0294(19) Uani 1 1 d . U . . .
C24 C 0.7286(9) -0.0824(5) -0.17278(19) 0.0223(17) Uani 1 1 d . U . . .
C25 C 0.1660(9) 0.2581(5) -0.21593(19) 0.0242(18) Uani 1 1 d . U . . .
C26 C 0.2671(9) 0.2820(5) -0.13159(19) 0.0186(17) Uani 1 1 d . U . . .
C27 C 0.6697(9) 0.4255(5) 0.04475(19) 0.0250(18) Uani 1 1 d . U . . .
H27 H 0.7441 0.4149 0.0282 0.030 Uiso 1 1 calc R U . . .
C28 C -0.2261(8) 0.2180(5) 0.69397(19) 0.0207(17) Uani 1 1 d . U . . .
H28 H -0.2102 0.1583 0.6928 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3381(8) 0.0168(5) -0.18571(19) 0.0206(17) Uani 1 1 d . U . . .
C30 C 0.0840(9) 0.1869(5) 0.57546(19) 0.0228(18) Uani 1 1 d . U . . .
H30 H -0.0073 0.1817 0.5752 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6010(10) 0.4965(5) 0.1297(2) 0.0272(19) Uani 1 1 d . U . . .
C32 C 0.6317(9) 0.3043(5) -0.06828(19) 0.0234(18) Uani 1 1 d . U . . .
H32 H 0.7283 0.2979 -0.0680 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0954(9) 0.2273(5) 0.63864(19) 0.0217(17) Uani 1 1 d . U . . .
C34 C -0.1313(8) 0.5768(5) 0.69129(19) 0.0206(18) Uani 1 1 d . U . . .
H34 H -0.1813 0.6055 0.7091 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6883(10) 0.4527(5) 0.0744(2) 0.0274(19) Uani 1 1 d . U . . .
H35 H 0.7753 0.4597 0.0782 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5143(9) 0.0909(5) -0.0469(2) 0.0247(17) Uani 1 1 d . U . . .
C37 C 0.7324(9) -0.0446(5) -0.14466(19) 0.0230(18) Uani 1 1 d . U . . .
H37 H 0.8176 -0.0600 -0.1343 0.028 Uiso 1 1 calc R U . . .
C38 C 0.6094(9) 0.0807(5) 0.4635(2) 0.0243(18) Uani 1 1 d . U . . .
H38 H 0.6573 0.0913 0.4803 0.029 Uiso 1 1 calc R U . . .
C39 C 0.3122(8) 0.2533(5) 0.36126(18) 0.0189(17) Uani 1 1 d . U . . .
H39 H 0.2613 0.2447 0.3447 0.023 Uiso 1 1 calc R U . . .
C40 C -0.3302(9) 0.3406(5) 0.72153(19) 0.0211(18) Uani 1 1 d . U . . .
H40 H -0.3831 0.3647 0.7400 0.025 Uiso 1 1 calc R U . . .
C41 C 0.2159(9) 0.1692(5) -0.21578(19) 0.0229(18) Uani 1 1 d . U . . .
H41 H 0.2032 0.1445 -0.2342 0.027 Uiso 1 1 calc R U . . .
C42 C -0.0262(8) 0.3822(5) 0.50635(19) 0.0208(17) Uani 1 1 d . U . . .
H42 H -0.0974 0.3734 0.4952 0.025 Uiso 1 1 calc R U . . .
C43 C 0.4703(9) 0.1353(5) 0.0163(2) 0.0242(18) Uani 1 1 d . U . . .
C44 C 0.6705(9) 0.2846(5) 0.43283(19) 0.0233(18) Uani 1 1 d . U . . .
H44 H 0.7216 0.2289 0.4245 0.028 Uiso 1 1 calc R U . . .
C45 C 0.6129(10) 0.0368(5) 0.4101(2) 0.0282(18) Uani 1 1 d . U . . .
C46 C 0.5852(9) 0.2657(5) 0.15061(19) 0.0211(17) Uani 1 1 d . U . . .
C47 C 0.1803(9) 0.1664(5) 0.54954(19) 0.0211(17) Uani 1 1 d . U . . .
H47 H 0.1545 0.1467 0.5313 0.025 Uiso 1 1 calc R U . . .
C48 C 0.3356(9) -0.0179(5) -0.2183(2) 0.0251(19) Uani 1 1 d . U . . .
H48A H 0.2394 -0.0042 -0.2242 0.038 Uiso 1 1 calc R U . . .
H48B H 0.3766 -0.0807 -0.2154 0.038 Uiso 1 1 calc R U . . .
H48C H 0.3894 0.0092 -0.2360 0.038 Uiso 1 1 calc R U . . .
C49 C 0.2073(9) 0.3855(5) 0.5070(2) 0.0246(18) Uani 1 1 d . U . . .
H49 H 0.2976 0.3782 0.4962 0.030 Uiso 1 1 calc R U . . .
C50 C 0.4180(9) 0.2641(5) 0.6310(2) 0.0283(19) Uani 1 1 d . U . . .
H50 H 0.4504 0.2906 0.6089 0.034 Uiso 1 1 calc R U . . .
C51 C 0.6833(9) 0.0527(5) 0.43450(19) 0.0254(18) Uani 1 1 d . U . . .
H51 H 0.7809 0.0446 0.4315 0.031 Uiso 1 1 calc R U . . .
C52 C 0.3491(9) 0.2043(5) 0.57528(19) 0.0228(18) Uani 1 1 d . U . . .
H52 H 0.4393 0.2118 0.5748 0.027 Uiso 1 1 calc R U . . .
C53 C 0.3805(9) 0.1050(5) -0.0313(2) 0.0297(19) Uani 1 1 d . U . . .
C54 C 0.3104(8) 0.1733(5) 0.54908(19) 0.0198(16) Uani 1 1 d . U . . .
C55 C 0.2442(9) -0.0218(5) -0.1587(2) 0.0242(19) Uani 1 1 d . U . . .
H55A H 0.2506 -0.0041 -0.1374 0.036 Uiso 1 1 calc R U . . .
H55B H 0.2749 -0.0850 -0.1568 0.036 Uiso 1 1 calc R U . . .
H55C H 0.1477 -0.0008 -0.1649 0.036 Uiso 1 1 calc R U . . .
C56 C 0.1819(9) 0.4097(5) 0.5393(2) 0.0236(18) Uani 1 1 d . U . . .
H56 H 0.2527 0.4206 0.5499 0.028 Uiso 1 1 calc R U . . .
C57 C 0.1735(10) 0.3872(5) -0.2582(2) 0.033(2) Uani 1 1 d . U . . .
H57A H 0.1750 0.4195 -0.2402 0.050 Uiso 1 1 calc R U . . .
H57B H 0.1264 0.4271 -0.2767 0.050 Uiso 1 1 calc R U . . .
H57C H 0.2690 0.3585 -0.2658 0.050 Uiso 1 1 calc R U . . .
C58 C 0.3615(10) 0.1272(5) 0.0005(2) 0.0285(19) Uani 1 1 d . U . . .
H58 H 0.2716 0.1370 0.0117 0.034 Uiso 1 1 calc R U . . .
C59 C 0.6718(9) 0.2289(5) 0.09640(19) 0.0232(17) Uani 1 1 d . U . . .
C60 C 0.3977(9) 0.0758(5) 0.4432(2) 0.0249(17) Uani 1 1 d . U . . .
C61 C 0.9066(10) 0.2160(6) 0.0720(2) 0.036(2) Uani 1 1 d . U . . .
H61 H 0.9080 0.2665 0.0826 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4639(9) 0.2498(5) 0.14607(19) 0.0251(18) Uani 1 1 d . U . . .
H62 H 0.3914 0.2574 0.1632 0.030 Uiso 1 1 calc R U . . .
C63 C 0.6950(11) 0.0102(5) 0.3790(2) 0.032(2) Uani 1 1 d . U . . .
C64 C 0.2409(9) 0.2843(5) 0.39040(19) 0.0228(18) Uani 1 1 d . U . . .
H64 H 0.1428 0.2960 0.3938 0.027 Uiso 1 1 calc R U . . .
C65 C 0.4424(9) 0.2230(5) 0.11711(19) 0.0260(19) Uani 1 1 d . U . . .
H65 H 0.3573 0.2119 0.1144 0.031 Uiso 1 1 calc R U . . .
C66 C 0.0505(9) 0.7376(5) 0.6614(2) 0.028(2) Uani 1 1 d . U . . .
H66A H -0.0444 0.7683 0.6555 0.043 Uiso 1 1 calc R U . . .
H66B H 0.1057 0.7143 0.6421 0.043 Uiso 1 1 calc R U . . .
H66C H 0.0926 0.7776 0.6688 0.043 Uiso 1 1 calc R U . . .
C67 C 0.5187(10) 0.1776(6) 0.6408(2) 0.036(2) Uani 1 1 d . U . . .
H67A H 0.6119 0.1846 0.6409 0.054 Uiso 1 1 calc R U . . .
H67B H 0.5201 0.1389 0.6248 0.054 Uiso 1 1 calc R U . . .
H67C H 0.4900 0.1528 0.6630 0.054 Uiso 1 1 calc R U . . .
C68 C 0.6931(9) 0.2554(5) 0.12563(19) 0.0239(18) Uani 1 1 d . U . . .
H68 H 0.7784 0.2662 0.1284 0.029 Uiso 1 1 calc R U . . .
C69 C 0.0921(10) 0.2705(5) -0.2744(2) 0.032(2) Uani 1 1 d . U . . .
H69A H 0.1871 0.2398 -0.2815 0.048 Uiso 1 1 calc R U . . .
H69B H 0.0487 0.3119 -0.2930 0.048 Uiso 1 1 calc R U . . .
H69C H 0.0382 0.2289 -0.2670 0.048 Uiso 1 1 calc R U . . .
C70 C 0.0468(9) 0.6624(5) 0.6898(2) 0.0277(19) Uani 1 1 d . U . . .
C71 C -0.2951(9) 0.4000(6) 0.5444(2) 0.031(2) Uani 1 1 d . U . . .
H71 H -0.3000 0.4222 0.5202 0.037 Uiso 1 1 calc R U . . .
C72 C 0.4041(10) 0.3253(6) 0.6567(2) 0.036(2) Uani 1 1 d . U . . .
H72A H 0.3732 0.2991 0.6784 0.054 Uiso 1 1 calc R U . . .
H72B H 0.3358 0.3805 0.6500 0.054 Uiso 1 1 calc R U . . .
H72C H 0.4943 0.3353 0.6581 0.054 Uiso 1 1 calc R U . . .
C73 C -0.2146(10) 0.1225(5) 0.7644(2) 0.035(2) Uani 1 1 d . U . . .
H73A H -0.1729 0.0837 0.7479 0.052 Uiso 1 1 calc R U . . .
H73B H -0.2416 0.0891 0.7849 0.052 Uiso 1 1 calc R U . . .
H73C H -0.1469 0.1509 0.7690 0.052 Uiso 1 1 calc R U . . .
C74 C 0.6011(9) 0.1200(5) 0.0002(2) 0.0276(19) Uani 1 1 d . U . . .
H74 H 0.6766 0.1252 0.0108 0.033 Uiso 1 1 calc R U . . .
C75 C 0.4732(10) 0.0457(5) 0.4141(2) 0.0282(19) Uani 1 1 d . U . . .
H75 H 0.4273 0.0318 0.3977 0.034 Uiso 1 1 calc R U . . .
C76 C 0.1748(10) 0.0690(6) 0.4270(2) 0.036(2) Uani 1 1 d . U . . .
H76 H 0.2075 0.0865 0.4037 0.043 Uiso 1 1 calc R U . . .
C77 C 0.9021(10) -0.2260(5) -0.1604(2) 0.033(2) Uani 1 1 d . U . . .
H77A H 0.9175 -0.2098 -0.1395 0.049 Uiso 1 1 calc R U . . .
H77B H 0.9881 -0.2650 -0.1688 0.049 Uiso 1 1 calc R U . . .
H77C H 0.8284 -0.2552 -0.1566 0.049 Uiso 1 1 calc R U . . .
C78 C -0.2841(10) 0.3033(6) 0.5498(2) 0.037(2) Uani 1 1 d . U . . .
H78A H -0.2730 0.2804 0.5733 0.056 Uiso 1 1 calc R U . . .
H78B H -0.2036 0.2730 0.5364 0.056 Uiso 1 1 calc R U . . .
H78C H -0.3688 0.2947 0.5432 0.056 Uiso 1 1 calc R U . . .
C79 C -0.0538(10) 0.3646(6) -0.2349(2) 0.041(2) Uani 1 1 d . U . . .
H79A H -0.1031 0.3213 -0.2259 0.062 Uiso 1 1 calc R U . . .
H79B H -0.1000 0.4016 -0.2541 0.062 Uiso 1 1 calc R U . . .
H79C H -0.0544 0.4001 -0.2178 0.062 Uiso 1 1 calc R U . . .
C80 C 0.0303(10) 0.1220(7) 0.4337(3) 0.045(2) Uani 1 1 d . U . . .
H80A H -0.0301 0.1130 0.4183 0.068 Uiso 1 1 calc R U . . .
H80B H 0.0277 0.1832 0.4306 0.068 Uiso 1 1 calc R U . . .
H80C H -0.0023 0.1049 0.4565 0.068 Uiso 1 1 calc R U . . .
C81 C 0.1901(12) -0.0270(6) 0.4325(3) 0.047(3) Uani 1 1 d . U . . .
H81A H 0.1464 -0.0430 0.4543 0.070 Uiso 1 1 calc R U . . .
H81B H 0.2890 -0.0587 0.4316 0.070 Uiso 1 1 calc R U . . .
H81C H 0.1449 -0.0415 0.4152 0.070 Uiso 1 1 calc R U . . .
C82 C -0.0400(11) 0.7003(6) 0.7193(2) 0.042(2) Uani 1 1 d . U . . .
H82A H 0.0003 0.7423 0.7260 0.062 Uiso 1 1 calc R U . . .
H82B H -0.0408 0.6539 0.7378 0.062 Uiso 1 1 calc R U . . .
H82C H -0.1352 0.7293 0.7132 0.062 Uiso 1 1 calc R U . . .
C83 C 0.5000(14) 0.5441(7) 0.1800(2) 0.059(3) Uani 1 1 d . U . . .
H83A H 0.5172 0.6010 0.1746 0.088 Uiso 1 1 calc R U . . .
H83B H 0.5780 0.5033 0.1915 0.088 Uiso 1 1 calc R U . . .
H83C H 0.4143 0.5487 0.1944 0.088 Uiso 1 1 calc R U . . .
C84 C 0.0688(12) 0.2053(7) -0.0431(3) 0.056(3) Uani 1 1 d . U . . .
H84A H 0.0741 0.2267 -0.0669 0.084 Uiso 1 1 calc R U . . .
H84B H 0.1140 0.2359 -0.0313 0.084 Uiso 1 1 calc R U . . .
H84C H -0.0289 0.2153 -0.0348 0.084 Uiso 1 1 calc R U . . .
C85 C 0.9840(13) 0.1384(7) 0.0909(3) 0.058(3) Uani 1 1 d . U . . .
H85A H 0.9777 0.0883 0.0816 0.087 Uiso 1 1 calc R U . . .
H85B H 0.9458 0.1355 0.1140 0.087 Uiso 1 1 calc R U . . .
H85C H 1.0815 0.1384 0.0900 0.087 Uiso 1 1 calc R U . . .
C86 C -0.4197(11) 0.4497(7) 0.5628(3) 0.050(3) Uani 1 1 d . U . . .
H86A H -0.5033 0.4416 0.5553 0.075 Uiso 1 1 calc R U . . .
H86B H -0.4239 0.5112 0.5585 0.075 Uiso 1 1 calc R U . . .
H86C H -0.4143 0.4292 0.5866 0.075 Uiso 1 1 calc R U . . .
C87 C 0.9657(12) 0.2278(7) 0.0357(2) 0.051(3) Uani 1 1 d . U . . .
H87A H 1.0545 0.2414 0.0348 0.076 Uiso 1 1 calc R U . . .
H87B H 0.8999 0.2751 0.0228 0.076 Uiso 1 1 calc R U . . .
H87C H 0.9802 0.1743 0.0263 0.076 Uiso 1 1 calc R U . . .
C88 C 0.1896(11) 0.4333(8) 0.0774(3) 0.059(3) Uani 1 1 d . U . . .
H88 H 0.2149 0.4180 0.1010 0.071 Uiso 1 1 calc R U . . .
C89 C 0.1073(12) 0.3740(8) 0.0702(3) 0.063(3) Uani 1 1 d . U . . .
H89A H 0.0276 0.3766 0.0865 0.094 Uiso 1 1 calc R U . . .
H89B H 0.1673 0.3145 0.0716 0.094 Uiso 1 1 calc R U . . .
H89C H 0.0742 0.3929 0.0479 0.094 Uiso 1 1 calc R U . . .
C90 C 0.7494(12) 0.3240(6) 0.2168(2) 0.043(3) Uani 1 1 d . U . . .
H90A H 0.8297 0.3473 0.2141 0.064 Uiso 1 1 calc R U . . .
H90B H 0.7685 0.2704 0.2325 0.064 Uiso 1 1 calc R U . . .
H90C H 0.6675 0.3662 0.2252 0.064 Uiso 1 1 calc R U . . .
C91 C 0.1213(13) 0.5237(7) 0.0708(3) 0.060(3) Uani 1 1 d . U . . .
H91A H 0.0889 0.5377 0.0484 0.089 Uiso 1 1 calc R U . . .
H91B H 0.1865 0.5567 0.0726 0.089 Uiso 1 1 calc R U . . .
H91C H 0.0417 0.5387 0.0870 0.089 Uiso 1 1 calc R U . . .
C92 C 0.5085(12) 0.1650(8) 0.2740(2) 0.059(3) Uani 1 1 d . U . . .
H92A H 0.5394 0.2111 0.2596 0.089 Uiso 1 1 calc R U . . .
H92B H 0.4413 0.1485 0.2629 0.089 Uiso 1 1 calc R U . . .
H92C H 0.5887 0.1148 0.2788 0.089 Uiso 1 1 calc R U . . .
C93 C 1.0355(13) 0.4691(8) 0.1644(3) 0.069(3) Uani 1 1 d . U . . .
H93A H 1.0449 0.5239 0.1512 0.082 Uiso 1 1 calc R U . . .
H93B H 1.0374 0.4283 0.1490 0.082 Uiso 1 1 calc R U . . .
C94 C 0.0787(12) 0.0590(9) -0.0563(3) 0.073(4) Uani 1 1 d . U . . .
H94A H -0.0212 0.0705 -0.0501 0.110 Uiso 1 1 calc R U . . .
H94B H 0.1242 -0.0028 -0.0506 0.110 Uiso 1 1 calc R U . . .
H94C H 0.0933 0.0761 -0.0802 0.110 Uiso 1 1 calc R U . . .
C95 C 0.7010(15) -0.0360(8) 0.3277(3) 0.075(4) Uani 1 1 d . U . . .
H95A H 0.6366 -0.0354 0.3114 0.112 Uiso 1 1 calc R U . . .
H95B H 0.7589 -0.0952 0.3337 0.112 Uiso 1 1 calc R U . . .
H95C H 0.7604 0.0012 0.3181 0.112 Uiso 1 1 calc R U . . .
C96 C 1.1423(15) 0.0187(8) 0.3407(3) 0.073(3) Uani 1 1 d . U . . .
H96A H 1.1937 -0.0353 0.3540 0.087 Uiso 1 1 calc R U . A 1
H96B H 1.0961 0.0611 0.3560 0.087 Uiso 1 1 calc R U . A 1
C97 C 1.242(2) 0.0542(10) 0.3160(5) 0.069(6) Uani 0.74(3) 1 d . U P B 1
H97A H 1.3122 0.0659 0.3279 0.103 Uiso 0.74(3) 1 calc R U P B 1
H97B H 1.2883 0.0117 0.3011 0.103 Uiso 0.74(3) 1 calc R U P B 1
H97C H 1.1910 0.1078 0.3030 0.103 Uiso 0.74(3) 1 calc R U P B 1
C97A C 1.281(6) 0.034(4) 0.342(2) 0.098(17) Uani 0.26(3) 1 d . U P B 2
H97D H 1.2919 0.0429 0.3641 0.148 Uiso 0.26(3) 1 calc R U P B 2
H97E H 1.3542 -0.0172 0.3358 0.148 Uiso 0.26(3) 1 calc R U P B 2
H97F H 1.2873 0.0845 0.3259 0.148 Uiso 0.26(3) 1 calc R U P B 2
C98 C 1.1572(15) 0.4308(8) 0.1870(3) 0.080(4) Uani 1 1 d . U . . .
H98A H 1.2452 0.4202 0.1734 0.121 Uiso 1 1 calc R U . . .
H98B H 1.1483 0.3762 0.1999 0.121 Uiso 1 1 calc R U . . .
H98C H 1.1555 0.4716 0.2021 0.121 Uiso 1 1 calc R U . . .
C99 C 0.4429(9) 0.2922(5) -0.09568(18) 0.0196(16) Uani 1 1 d . U . . .
C100 C 0.4811(8) -0.0043(5) -0.17368(18) 0.0183(16) Uani 1 1 d . U . . .
C101 C -0.2033(9) 0.3561(5) 0.66924(18) 0.0202(17) Uani 1 1 d . U . . .
C102 C 0.5806(9) 0.2830(5) -0.09536(18) 0.0190(16) Uani 1 1 d . U . . .
C103 C 0.0513(9) 0.4169(5) 0.55479(18) 0.0194(17) Uani 1 1 d . U . . .
C104 C 0.6080(9) 0.3557(5) -0.01444(19) 0.0201(17) Uani 1 1 d . U . . .
C105 C 0.1061(8) 0.3724(5) 0.49110(19) 0.0197(17) Uani 1 1 d . U . . .
C106 C 0.5416(9) 0.3344(4) -0.04211(18) 0.0173(16) Uani 1 1 d . U . . .
C107 C 0.5461(9) 0.4145(5) 0.04003(18) 0.0190(17) Uani 1 1 d . U . . .
C108 C 0.4608(9) 0.2799(5) 0.40948(18) 0.0191(16) Uani 1 1 d . U . . .
C109 C -0.2855(9) 0.3961(5) 0.69524(19) 0.0202(17) Uani 1 1 d . U . . .
C110 C -0.3001(9) 0.2519(5) 0.72149(19) 0.0240(18) Uani 1 1 d . U . . .
C111 C 0.4521(8) 0.2358(5) 0.35670(18) 0.0179(16) Uani 1 1 d . U . . .
C112 C -0.1850(8) 0.5160(5) 0.68002(19) 0.0199(18) Uiso 1 1 d . U . . .
C113 C 0.3493(9) 0.3223(5) -0.06978(19) 0.0213(17) Uani 1 1 d . U . . .
H113 H 0.2527 0.3291 -0.0703 0.026 Uiso 1 1 calc R U . . .
C114 C 0.4498(10) 0.4599(5) 0.09292(19) 0.0276(19) Uani 1 1 d . U . . .
H114 H 0.3743 0.4718 0.1092 0.033 Uiso 1 1 calc R U . . .
C115 C 0.3074(8) 0.1527(5) -0.16308(19) 0.0214(17) Uani 1 1 d . U . . .
C116 C 0.0957(9) 0.3193(5) -0.24556(19) 0.0281(19) Uani 1 1 d . U . . .
C117 C -0.0129(8) 0.5963(5) 0.67801(19) 0.0193(17) Uani 1 1 d . U . . .
C118 C 0.4371(9) 0.1628(5) 0.0508(2) 0.0259(18) Uani 1 1 d . U . . .
C119 C 0.2534(9) 0.2238(5) 0.60206(19) 0.0214(17) Uani 1 1 d . U . . .
C120 C 0.8079(9) 0.2408(5) -0.1242(2) 0.0259(19) Uani 1 1 d . U . . .
H120 H 0.8470 0.2154 -0.1022 0.031 Uiso 1 1 calc R U . . .
C121 C -0.4247(9) 0.5308(5) 0.6660(2) 0.027(2) Uani 1 1 d . U . . .
H12A H -0.3852 0.5094 0.6451 0.041 Uiso 1 1 calc R U . . .
H12B H -0.4475 0.5940 0.6628 0.041 Uiso 1 1 calc R U . . .
H12C H -0.5092 0.5129 0.6733 0.041 Uiso 1 1 calc R U . . .
C122 C -0.3815(9) 0.5276(5) 0.72486(19) 0.027(2) Uani 1 1 d . U . . .
H12D H -0.4639 0.5077 0.7326 0.040 Uiso 1 1 calc R U . . .
H12E H -0.4079 0.5909 0.7212 0.040 Uiso 1 1 calc R U . . .
H12F H -0.3126 0.5059 0.7415 0.040 Uiso 1 1 calc R U . . .
C123 C 0.5495(9) 0.2130(5) 0.09241(18) 0.0216(17) Uani 1 1 d . U . . .
C124 C 0.8585(9) -0.1441(5) -0.1860(2) 0.0262(18) Uani 1 1 d . U . . .
C125 C 0.6226(10) 0.0969(5) -0.0317(2) 0.0261(19) Uani 1 1 d . U . . .
H125 H 0.7130 0.0853 -0.0426 0.031 Uiso 1 1 calc R U . . .
C126 C -0.1741(9) 0.2690(5) 0.66784(18) 0.0214(17) Uani 1 1 d . U . . .
C127 C 0.1808(8) 0.2924(5) -0.18791(19) 0.0225(18) Uani 1 1 d . U . . .
H127 H 0.1400 0.3522 -0.1868 0.027 Uiso 1 1 calc R U . . .
C128 C -0.3447(9) 0.1918(5) 0.7509(2) 0.0278(19) Uani 1 1 d . U . . .
C129 C 0.7072(10) 0.3592(5) 0.4100(2) 0.030(2) Uani 1 1 d . U . . .
H12G H 0.6581 0.4136 0.4184 0.044 Uiso 1 1 calc R U . . .
H12H H 0.6796 0.3612 0.3877 0.044 Uiso 1 1 calc R U . . .
H12I H 0.8077 0.3511 0.4092 0.044 Uiso 1 1 calc R U . . .
C130 C 0.1959(10) 0.6186(6) 0.6995(2) 0.039(2) Uani 1 1 d . U . . .
H13A H 0.2532 0.5952 0.6805 0.058 Uiso 1 1 calc R U . . .
H13B H 0.1960 0.5715 0.7178 0.058 Uiso 1 1 calc R U . . .
H13C H 0.2340 0.6611 0.7066 0.058 Uiso 1 1 calc R U . . .
C131 C -0.4411(11) 0.1461(6) 0.7392(2) 0.039(2) Uani 1 1 d . U . . .
H13D H -0.3950 0.1171 0.7202 0.059 Uiso 1 1 calc R U . . .
H13E H -0.5279 0.1889 0.7327 0.059 Uiso 1 1 calc R U . . .
H13F H -0.4616 0.1032 0.7573 0.059 Uiso 1 1 calc R U . . .
C132 C 0.1406(10) 0.1107(7) -0.0375(2) 0.043(2) Uani 1 1 d . U . . .
H132 H 0.1339 0.0890 -0.0133 0.051 Uiso 1 1 calc R U . . .
C133 C 0.8333(10) 0.3317(6) -0.1357(2) 0.039(2) Uani 1 1 d . U . . .
H13M H 0.9326 0.3266 -0.1356 0.058 Uiso 1 1 calc R U . . .
H13N H 0.7803 0.3719 -0.1205 0.058 Uiso 1 1 calc R U . . .
H13O H 0.8031 0.3536 -0.1582 0.058 Uiso 1 1 calc R U . . .
C134 C -0.4210(10) 0.2398(5) 0.7798(2) 0.033(2) Uani 1 1 d . U . . .
H13G H -0.4485 0.1987 0.7976 0.049 Uiso 1 1 calc R U . . .
H13H H -0.5040 0.2844 0.7720 0.049 Uiso 1 1 calc R U . . .
H13I H -0.3592 0.2668 0.7881 0.049 Uiso 1 1 calc R U . . .
C135 C 0.9780(10) -0.1027(6) -0.1928(2) 0.036(2) Uani 1 1 d . U . . .
H13P H 0.9528 -0.0511 -0.2093 0.054 Uiso 1 1 calc R U . . .
H13Q H 1.0614 -0.1441 -0.2011 0.054 Uiso 1 1 calc R U . . .
H13R H 0.9965 -0.0864 -0.1722 0.054 Uiso 1 1 calc R U . . .
C136 C 0.8714(10) 0.1802(5) -0.1494(2) 0.034(2) Uani 1 1 d . U . . .
H13S H 0.8307 0.2048 -0.1707 0.051 Uiso 1 1 calc R U . . .
H13T H 0.8527 0.1243 -0.1417 0.051 Uiso 1 1 calc R U . . .
H13U H 0.9720 0.1720 -0.1521 0.051 Uiso 1 1 calc R U . . .
C137 C 0.7092(10) 0.2822(5) 0.4675(2) 0.029(2) Uani 1 1 d . U . . .
H13J H 0.8099 0.2720 0.4674 0.043 Uiso 1 1 calc R U . . .
H13K H 0.6813 0.2354 0.4823 0.043 Uiso 1 1 calc R U . . .
H13L H 0.6614 0.3375 0.4754 0.043 Uiso 1 1 calc R U . . .
C138 C 0.8362(10) -0.1722(6) -0.2182(2) 0.036(2) Uani 1 1 d . U . . .
H13V H 0.7648 -0.2032 -0.2139 0.054 Uiso 1 1 calc R U . . .
H13W H 0.9234 -0.2103 -0.2265 0.054 Uiso 1 1 calc R U . . .
H13X H 0.8059 -0.1211 -0.2347 0.054 Uiso 1 1 calc R U . . .
N1 N 0.5243(7) 0.0676(4) -0.07949(15) 0.0209(15) Uani 1 1 d . U . . .
H1 H 0.4461 0.0690 -0.0874 0.025 Uiso 1 1 calc R U . . .
N2 N 0.3967(7) 0.2681(4) -0.12322(15) 0.0201(14) Uani 1 1 d . U . . .
H2 H 0.4628 0.2403 -0.1366 0.024 Uiso 1 1 calc R U . . .
N3 N 0.0294(7) 0.2407(4) 0.63020(15) 0.0221(15) Uani 1 1 d . U . . .
H3 H 0.0572 0.2686 0.6435 0.026 Uiso 1 1 calc R U . . .
N4 N 0.5153(7) 0.3874(4) 0.01070(16) 0.0251(16) Uani 1 1 d . U . . .
H4 H 0.4275 0.3918 0.0087 0.030 Uiso 1 1 calc R U . . .
N5 N 0.0120(7) 0.4396(4) 0.58678(16) 0.0234(15) Uani 1 1 d . U . . .
H5A H -0.0726 0.4391 0.5948 0.028 Uiso 1 1 calc R U . . .
N6 N 0.5391(8) 0.1855(4) 0.06204(16) 0.0276(16) Uani 1 1 d . U . . .
H6 H 0.6127 0.1829 0.0481 0.033 Uiso 1 1 calc R U . . .
N7 N 0.2612(7) 0.3264(4) 0.44448(16) 0.0259(16) Uani 1 1 d . U . . .
H7 H 0.3203 0.3334 0.4572 0.031 Uiso 1 1 calc R U . . .
N8 N 0.3838(8) 0.1229(4) 0.49509(16) 0.0267(16) Uani 1 1 d . U . . .
H8 H 0.2957 0.1246 0.4953 0.032 Uiso 1 1 calc R U . . .
O1 O 0.7673(7) 0.2175(4) 0.06998(14) 0.0351(14) Uani 1 1 d . U . . .
O2 O 0.1626(6) 0.3271(4) -0.11873(14) 0.0302(14) Uani 1 1 d . U . . .
O3 O 0.2593(6) 0.0891(4) 0.44981(15) 0.0345(14) Uani 1 1 d . U . . .
O4 O 0.6512(6) 0.1908(4) 0.32023(13) 0.0299(14) Uani 1 1 d . U . . .
O5 O 0.3258(7) 0.1628(4) 0.06592(14) 0.0346(15) Uani 1 1 d . U . . .
O6 O 0.5384(7) 0.1565(4) 0.52331(14) 0.0357(15) Uani 1 1 d . U . . .
O7 O 0.4858(7) 0.5136(4) 0.14967(14) 0.0382(15) Uani 1 1 d . U . . .
O8 O 0.3146(7) 0.4174(5) 0.05553(15) 0.0444(17) Uani 1 1 d . U . . .
O9 O 0.7124(8) 0.5012(4) 0.13601(15) 0.0407(16) Uani 1 1 d . U . . .
O10 O -0.1804(6) 0.4166(4) 0.55599(14) 0.0369(15) Uani 1 1 d . U . . .
O11 O 0.7300(7) 0.3500(4) -0.01551(15) 0.0418(16) Uani 1 1 d . U . . .
O12 O 0.6232(7) -0.0044(4) 0.35694(15) 0.0417(16) Uani 1 1 d . U . . .
O13 O 0.7234(7) 0.3061(4) 0.18460(13) 0.0324(14) Uani 1 1 d . U . . .
O14 O 0.8203(7) 0.0053(4) 0.37418(16) 0.0424(16) Uani 1 1 d . U . . .
O15 O 0.2833(7) 0.0944(5) -0.04917(15) 0.0505(18) Uani 1 1 d . U . . .
O16 O 0.4423(6) 0.1962(4) 0.30534(14) 0.0375(15) Uani 1 1 d . U . . .
O17 O 0.5109(7) 0.2979(4) 0.20534(15) 0.0455(17) Uani 1 1 d . U . . .
O18 O 0.3852(6) 0.1010(3) -0.13671(12) 0.0218(12) Uani 1 1 d . U . . .
O19 O 0.9076(8) 0.4848(5) 0.18394(19) 0.063(2) Uani 1 1 d . U . . .
H19 H 0.8706 0.4452 0.1835 0.095 Uiso 1 1 calc R U . . .
O20 O 0.2100(6) 0.4619(3) 0.60094(12) 0.0231(13) Uani 1 1 d . U . . .
O21 O -0.1476(6) 0.4079(3) 0.64390(12) 0.0226(13) Uani 1 1 d . U . . .
O22 O 0.2815(6) 0.2558(4) 0.62921(13) 0.0262(13) Uani 1 1 d . U . . .
O23 O 1.0382(11) 0.0013(6) 0.3229(2) 0.089(3) Uani 1 1 d . U . . .
H23 H 1.0510 -0.0523 0.3245 0.133 Uiso 1 1 calc R U . . .
O24 O 0.8722(13) 0.1232(7) 0.2734(2) 0.103(3) Uani 1 1 d G . . . .
H24A H 0.8219 0.1359 0.2915 0.155 Uiso 1 1 d G U . . .
H24B H 0.9561 0.0936 0.2782 0.155 Uiso 1 1 d G U . . .
O25 O 0.6621(6) 0.2495(4) -0.12186(13) 0.0274(13) Uani 1 1 d . U . . .
O26 O 0.0307(6) 0.3427(4) 0.44188(14) 0.0310(14) Uani 1 1 d . U . . .
O27 O 0.5246(6) 0.2939(3) 0.43539(12) 0.0235(12) Uani 1 1 d . U . . .
O28 O 0.7572(6) 0.0408(3) -0.09300(13) 0.0252(13) Uani 1 1 d . U . . .
O29 O -0.1437(6) 0.1811(4) 0.62528(14) 0.0318(14) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O20 1.197(9) . ?
C1 N5 1.375(10) . ?
C1 C12 1.523(11) . ?
C2 C38 1.361(12) . ?
C2 N8 1.396(10) . ?
C2 C60 1.417(12) . ?
C3 C17 1.376(11) . ?
C3 O18 1.393(9) . ?
C3 C100 1.413(11) . ?
C4 C119 1.358(12) . ?
C4 C30 1.418(11) . ?
C4 N3 1.419(10) . ?
C5 C108 1.389(11) . ?
C5 C111 1.433(11) . ?
C5 H5 0.9500 . ?
C6 O10 1.370(10) . ?
C6 C42 1.397(11) . ?
C6 C103 1.400(12) . ?
C7 C108 1.370(11) . ?
C7 C64 1.389(11) . ?
C7 N7 1.421(10) . ?
C8 C106 1.363(12) . ?
C8 C113 1.421(11) . ?
C8 H8A 0.9500 . ?
C9 C24 1.375(12) . ?
C9 C100 1.405(11) . ?
C9 H9 0.9500 . ?
C10 O28 1.198(9) . ?
C10 N1 1.369(10) . ?
C10 C17 1.526(11) . ?
C11 C127 1.380(11) . ?
C11 C115 1.392(11) . ?
C11 C26 1.542(11) . ?
C12 C20 1.386(11) . ?
C12 C14 1.395(12) . ?
C13 O26 1.218(10) . ?
C13 N7 1.342(11) . ?
C13 C105 1.535(12) . ?
C14 O21 1.399(9) . ?
C14 C112 1.408(11) . ?
C15 C112 1.514(12) . ?
C15 C109 1.514(11) . ?
C15 C121 1.524(11) . ?
C15 C122 1.532(11) . ?
C16 C115 1.379(11) . ?
C16 C41 1.399(11) . ?
C16 C29 1.532(11) . ?
C17 C37 1.386(11) . ?
C18 O17 1.219(10) . ?
C18 O13 1.328(10) . ?
C18 C46 1.495(12) . ?
C19 O6 1.203(10) . ?
C19 N8 1.395(10) . ?
C19 C54 1.508(11) . ?
C20 C117 1.405(11) . ?
C20 H20 0.9500 . ?
C21 O4 1.179(9) . ?
C21 O16 1.336(10) . ?
C21 C111 1.497(11) . ?
C22 C114 1.378(13) . ?
C22 C35 1.388(12) . ?
C22 C31 1.512(12) . ?
C23 O8 1.364(11) . ?
C23 C107 1.379(12) . ?
C23 C114 1.427(12) . ?
C24 C37 1.407(11) . ?
C24 C124 1.509(11) . ?
C25 C41 1.391(11) . ?
C25 C127 1.400(11) . ?
C25 C116 1.535(11) . ?
C26 O2 1.217(9) . ?
C26 N2 1.335(10) . ?
C27 C107 1.350(12) . ?
C27 C35 1.413(11) . ?
C27 H27 0.9500 . ?
C28 C110 1.384(11) . ?
C28 C126 1.394(11) . ?
C28 H28 0.9500 . ?
C29 C100 1.502(12) . ?
C29 C48 1.543(11) . ?
C29 C55 1.548(11) . ?
C30 C47 1.371(11) . ?
C30 H30 0.9500 . ?
C31 O9 1.207(11) . ?
C31 O7 1.330(11) . ?
C32 C106 1.384(11) . ?
C32 C102 1.409(11) . ?
C32 H32 0.9500 . ?
C33 O29 1.235(10) . ?
C33 N3 1.337(11) . ?
C33 C126 1.506(11) . ?
C34 C117 1.356(12) . ?
C34 C112 1.422(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C125 1.354(12) . ?
C36 C53 1.399(12) . ?
C36 N1 1.433(10) . ?
C37 H37 0.9500 . ?
C38 C51 1.401(12) . ?
C38 H38 0.9500 . ?
C39 C111 1.352(11) . ?
C39 C64 1.413(11) . ?
C39 H39 0.9500 . ?
C40 C110 1.391(11) . ?
C40 C109 1.411(11) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C105 1.384(11) . ?
C42 H42 0.9500 . ?
C43 C74 1.378(12) . ?
C43 C58 1.385(12) . ?
C43 C118 1.531(12) . ?
C44 O27 1.428(10) . ?
C44 C137 1.509(11) . ?
C44 C129 1.517(11) . ?
C44 H44 1.0000 . ?
C45 C75 1.368(13) . ?
C45 C51 1.389(12) . ?
C45 C63 1.494(12) . ?
C46 C62 1.361(12) . ?
C46 C68 1.399(11) . ?
C47 C54 1.347(12) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C105 1.356(12) . ?
C49 C56 1.420(12) . ?
C49 H49 0.9500 . ?
C50 O22 1.434(10) . ?
C50 C67 1.501(12) . ?
C50 C72 1.540(12) . ?
C50 H50 1.0000 . ?
C51 H51 0.9500 . ?
C52 C119 1.391(11) . ?
C52 C54 1.399(12) . ?
C52 H52 0.9500 . ?
C53 O15 1.356(11) . ?
C53 C58 1.388(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C103 1.376(12) . ?
C56 H56 0.9500 . ?
C57 C116 1.529(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 O1 1.364(10) . ?
C59 C123 1.366(12) . ?
C59 C68 1.400(12) . ?
C60 O3 1.351(10) . ?
C60 C75 1.419(12) . ?
C61 O1 1.410(11) . ?
C61 C85 1.430(14) . ?
C61 C87 1.544(12) . ?
C61 H61 1.0000 . ?
C62 C65 1.393(12) . ?
C62 H62 0.9500 . ?
C63 O14 1.238(11) . ?
C63 O12 1.314(11) . ?
C64 H64 0.9500 . ?
C65 C123 1.386(11) . ?
C65 H65 0.9500 . ?
C66 C70 1.549(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C69 C116 1.541(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C82 1.520(12) . ?
C70 C130 1.532(13) . ?
C70 C117 1.545(11) . ?
C71 O10 1.411(11) . ?
C71 C86 1.482(13) . ?
C71 C78 1.531(13) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C128 1.550(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C125 1.399(12) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 O3 1.468(11) . ?
C76 C80 1.483(13) . ?
C76 C81 1.511(13) . ?
C76 H76 1.0000 . ?
C77 C124 1.541(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C116 1.522(13) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O7 1.452(11) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C132 1.493(15) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C91 1.430(16) . ?
C88 O8 1.445(13) . ?
C88 C89 1.530(16) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 O13 1.466(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O16 1.477(11) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 O19 1.417(14) . ?
C93 C98 1.540(18) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C132 1.527(15) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 O12 1.441(12) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 O23 1.462(16) . ?
C96 C97A 1.49(6) . ?
C96 C97 1.51(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C102 1.354(12) . ?
C99 C113 1.392(11) . ?
C99 N2 1.423(10) . ?
C101 C126 1.377(11) . ?
C101 O21 1.401(9) . ?
C101 C109 1.402(11) . ?
C102 O25 1.375(9) . ?
C103 N5 1.405(10) . ?
C104 O11 1.203(10) . ?
C104 N4 1.372(11) . ?
C104 C106 1.516(11) . ?
C107 N4 1.443(10) . ?
C108 O27 1.386(9) . ?
C110 C128 1.535(11) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 O18 1.414(9) . ?
C118 O5 1.218(10) . ?
C118 N6 1.341(11) . ?
C119 O22 1.396(9) . ?
C120 O25 1.430(10) . ?
C120 C136 1.509(12) . ?
C120 C133 1.567(12) . ?
C120 H120 1.0000 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 N6 1.417(11) . ?
C124 C135 1.524(13) . ?
C124 C138 1.527(12) . ?
C125 H125 0.9500 . ?
C127 H127 0.9500 . ?
C128 C134 1.536(12) . ?
C128 C131 1.545(13) . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 O15 1.426(12) . ?
C132 H132 1.0000 . ?
C133 H13M 0.9800 . ?
C133 H13N 0.9800 . ?
C133 H13O 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C135 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C136 H13U 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13V 0.9800 . ?
C138 H13W 0.9800 . ?
C138 H13X 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
O19 H19 0.8400 . ?
O23 H23 0.8400 . ?
O24 H24A 0.8698 . ?
O24 H24B 0.8698 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 C1 N5 125.1(7) . . ?
O20 C1 C12 120.2(7) . . ?
N5 C1 C12 114.5(7) . . ?
C38 C2 N8 126.0(8) . . ?
C38 C2 C60 120.1(8) . . ?
N8 C2 C60 113.9(7) . . ?
C17 C3 O18 118.9(7) . . ?
C17 C3 C100 123.4(7) . . ?
O18 C3 C100 117.6(7) . . ?
C119 C4 C30 119.1(7) . . ?
C119 C4 N3 117.9(7) . . ?
C30 C4 N3 123.0(7) . . ?
C108 C5 C111 117.4(7) . . ?
C108 C5 H5 121.3 . . ?
C111 C5 H5 121.3 . . ?
O10 C6 C42 125.1(8) . . ?
O10 C6 C103 114.8(7) . . ?
C42 C6 C103 120.1(8) . . ?
C108 C7 C64 122.0(7) . . ?
C108 C7 N7 114.4(7) . . ?
C64 C7 N7 123.6(7) . . ?
C106 C8 C113 121.3(8) . . ?
C106 C8 H8A 119.3 . . ?
C113 C8 H8A 119.3 . . ?
C24 C9 C100 123.6(7) . . ?
C24 C9 H9 118.2 . . ?
C100 C9 H9 118.2 . . ?
O28 C10 N1 125.1(7) . . ?
O28 C10 C17 121.6(7) . . ?
N1 C10 C17 113.2(7) . . ?
C127 C11 C115 118.7(7) . . ?
C127 C11 C26 119.3(7) . . ?
C115 C11 C26 122.0(7) . . ?
C20 C12 C14 118.1(7) . . ?
C20 C12 C1 116.5(7) . . ?
C14 C12 C1 125.2(7) . . ?
O26 C13 N7 125.4(8) . . ?
O26 C13 C105 121.4(7) . . ?
N7 C13 C105 113.2(7) . . ?
C12 C14 O21 119.6(7) . . ?
C12 C14 C112 121.9(7) . . ?
O21 C14 C112 118.5(7) . . ?
C112 C15 C109 106.2(6) . . ?
C112 C15 C121 109.6(6) . . ?
C109 C15 C121 106.7(6) . . ?
C112 C15 C122 112.4(7) . . ?
C109 C15 C122 112.6(6) . . ?
C121 C15 C122 109.1(7) . . ?
C115 C16 C41 118.7(7) . . ?
C115 C16 C29 116.2(7) . . ?
C41 C16 C29 125.0(7) . . ?
C3 C17 C37 116.7(7) . . ?
C3 C17 C10 128.0(7) . . ?
C37 C17 C10 115.3(7) . . ?
O17 C18 O13 123.8(8) . . ?
O17 C18 C46 122.1(8) . . ?
O13 C18 C46 114.0(7) . . ?
O6 C19 N8 122.6(8) . . ?
O6 C19 C54 122.2(7) . . ?
N8 C19 C54 115.2(7) . . ?
C12 C20 C117 122.6(8) . . ?
C12 C20 H20 118.7 . . ?
C117 C20 H20 118.7 . . ?
O4 C21 O16 125.2(8) . . ?
O4 C21 C111 124.5(7) . . ?
O16 C21 C111 110.2(7) . . ?
C114 C22 C35 121.5(8) . . ?
C114 C22 C31 121.0(8) . . ?
C35 C22 C31 117.6(8) . . ?
O8 C23 C107 116.9(7) . . ?
O8 C23 C114 124.2(8) . . ?
C107 C23 C114 118.8(8) . . ?
C9 C24 C37 116.4(7) . . ?
C9 C24 C124 123.8(7) . . ?
C37 C24 C124 119.8(7) . . ?
C41 C25 C127 118.4(7) . . ?
C41 C25 C116 122.4(7) . . ?
C127 C25 C116 119.2(7) . . ?
O2 C26 N2 125.9(7) . . ?
O2 C26 C11 118.5(7) . . ?
N2 C26 C11 115.4(7) . . ?
C107 C27 C35 119.9(8) . . ?
C107 C27 H27 120.1 . . ?
C35 C27 H27 120.1 . . ?
C110 C28 C126 121.9(7) . . ?
C110 C28 H28 119.1 . . ?
C126 C28 H28 119.1 . . ?
C100 C29 C16 104.5(6) . . ?
C100 C29 C48 113.6(7) . . ?
C16 C29 C48 112.7(6) . . ?
C100 C29 C55 109.1(6) . . ?
C16 C29 C55 108.2(6) . . ?
C48 C29 C55 108.5(7) . . ?
C47 C30 C4 118.9(8) . . ?
C47 C30 H30 120.6 . . ?
C4 C30 H30 120.6 . . ?
O9 C31 O7 124.7(8) . . ?
O9 C31 C22 123.4(8) . . ?
O7 C31 C22 111.9(8) . . ?
C106 C32 C102 120.1(8) . . ?
C106 C32 H32 119.9 . . ?
C102 C32 H32 119.9 . . ?
O29 C33 N3 124.5(8) . . ?
O29 C33 C126 120.3(8) . . ?
N3 C33 C126 115.2(7) . . ?
C117 C34 C112 123.7(7) . . ?
C117 C34 H34 118.1 . . ?
C112 C34 H34 118.1 . . ?
C22 C35 C27 118.8(8) . . ?
C22 C35 H35 120.6 . . ?
C27 C35 H35 120.6 . . ?
C125 C36 C53 121.7(8) . . ?
C125 C36 N1 124.6(8) . . ?
C53 C36 N1 113.7(8) . . ?
C17 C37 C24 123.7(8) . . ?
C17 C37 H37 118.2 . . ?
C24 C37 H37 118.2 . . ?
C2 C38 C51 120.6(8) . . ?
C2 C38 H38 119.7 . . ?
C51 C38 H38 119.7 . . ?
C111 C39 C64 120.8(7) . . ?
C111 C39 H39 119.6 . . ?
C64 C39 H39 119.6 . . ?
C110 C40 C109 122.8(7) . . ?
C110 C40 H40 118.6 . . ?
C109 C40 H40 118.6 . . ?
C25 C41 C16 121.0(7) . . ?
C25 C41 H41 119.5 . . ?
C16 C41 H41 119.5 . . ?
C105 C42 C6 119.5(7) . . ?
C105 C42 H42 120.3 . . ?
C6 C42 H42 120.3 . . ?
C74 C43 C58 119.3(8) . . ?
C74 C43 C118 123.4(8) . . ?
C58 C43 C118 117.3(8) . . ?
O27 C44 C137 106.1(7) . . ?
O27 C44 C129 111.9(7) . . ?
C137 C44 C129 110.0(7) . . ?
O27 C44 H44 109.6 . . ?
C137 C44 H44 109.6 . . ?
C129 C44 H44 109.6 . . ?
C75 C45 C51 121.5(8) . . ?
C75 C45 C63 120.8(8) . . ?
C51 C45 C63 117.7(8) . . ?
C62 C46 C68 119.9(8) . . ?
C62 C46 C18 118.9(7) . . ?
C68 C46 C18 121.1(8) . . ?
C54 C47 C30 122.1(8) . . ?
C54 C47 H47 119.0 . . ?
C30 C47 H47 119.0 . . ?
C29 C48 H48A 109.5 . . ?
C29 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C29 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C105 C49 C56 121.8(8) . . ?
C105 C49 H49 119.1 . . ?
C56 C49 H49 119.1 . . ?
O22 C50 C67 111.0(7) . . ?
O22 C50 C72 106.3(7) . . ?
C67 C50 C72 111.5(7) . . ?
O22 C50 H50 109.3 . . ?
C67 C50 H50 109.3 . . ?
C72 C50 H50 109.3 . . ?
C45 C51 C38 119.5(8) . . ?
C45 C51 H51 120.2 . . ?
C38 C51 H51 120.2 . . ?
C119 C52 C54 118.9(8) . . ?
C119 C52 H52 120.6 . . ?
C54 C52 H52 120.6 . . ?
O15 C53 C58 127.3(8) . . ?
O15 C53 C36 115.2(7) . . ?
C58 C53 C36 117.5(8) . . ?
C47 C54 C52 119.8(7) . . ?
C47 C54 C19 125.4(7) . . ?
C52 C54 C19 114.8(7) . . ?
C29 C55 H55A 109.5 . . ?
C29 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C29 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C103 C56 C49 117.9(8) . . ?
C103 C56 H56 121.0 . . ?
C49 C56 H56 121.0 . . ?
C116 C57 H57A 109.5 . . ?
C116 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C116 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C43 C58 C53 121.6(8) . . ?
C43 C58 H58 119.2 . . ?
C53 C58 H58 119.2 . . ?
O1 C59 C123 114.8(7) . . ?
O1 C59 C68 124.2(8) . . ?
C123 C59 C68 121.0(8) . . ?
O3 C60 C2 115.8(7) . . ?
O3 C60 C75 124.9(8) . . ?
C2 C60 C75 119.3(8) . . ?
O1 C61 C85 112.7(9) . . ?
O1 C61 C87 104.8(8) . . ?
C85 C61 C87 112.6(9) . . ?
O1 C61 H61 108.8 . . ?
C85 C61 H61 108.8 . . ?
C87 C61 H61 108.8 . . ?
C46 C62 C65 122.2(8) . . ?
C46 C62 H62 118.9 . . ?
C65 C62 H62 118.9 . . ?
O14 C63 O12 122.8(8) . . ?
O14 C63 C45 122.1(9) . . ?
O12 C63 C45 115.0(9) . . ?
C7 C64 C39 117.8(8) . . ?
C7 C64 H64 121.1 . . ?
C39 C64 H64 121.1 . . ?
C123 C65 C62 117.7(8) . . ?
C123 C65 H65 121.1 . . ?
C62 C65 H65 121.1 . . ?
C70 C66 H66A 109.5 . . ?
C70 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C70 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C50 C67 H67A 109.5 . . ?
C50 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C50 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C46 C68 C59 118.1(8) . . ?
C46 C68 H68 121.0 . . ?
C59 C68 H68 121.0 . . ?
C116 C69 H69A 109.5 . . ?
C116 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C116 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C82 C70 C130 108.9(8) . . ?
C82 C70 C117 111.6(7) . . ?
C130 C70 C117 109.7(7) . . ?
C82 C70 C66 108.3(7) . . ?
C130 C70 C66 108.0(7) . . ?
C117 C70 C66 110.2(7) . . ?
O10 C71 C86 105.9(7) . . ?
O10 C71 C78 111.8(7) . . ?
C86 C71 C78 111.7(8) . . ?
O10 C71 H71 109.1 . . ?
C86 C71 H71 109.1 . . ?
C78 C71 H71 109.1 . . ?
C50 C72 H72A 109.5 . . ?
C50 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C50 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C128 C73 H73A 109.5 . . ?
C128 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C128 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C43 C74 C125 120.0(8) . . ?
C43 C74 H74 120.0 . . ?
C125 C74 H74 120.0 . . ?
C45 C75 C60 119.0(8) . . ?
C45 C75 H75 120.5 . . ?
C60 C75 H75 120.5 . . ?
O3 C76 C80 106.2(7) . . ?
O3 C76 C81 109.6(8) . . ?
C80 C76 C81 113.3(9) . . ?
O3 C76 H76 109.2 . . ?
C80 C76 H76 109.2 . . ?
C81 C76 H76 109.2 . . ?
C124 C77 H77A 109.5 . . ?
C124 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C124 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C78 H78A 109.5 . . ?
C71 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C71 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C116 C79 H79A 109.5 . . ?
C116 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C116 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C70 C82 H82A 109.5 . . ?
C70 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C70 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O7 C83 H83A 109.5 . . ?
O7 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O7 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C132 C84 H84A 109.5 . . ?
C132 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C132 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C61 C85 H85A 109.5 . . ?
C61 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C61 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C71 C86 H86A 109.5 . . ?
C71 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C71 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C61 C87 H87A 109.5 . . ?
C61 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C61 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C91 C88 O8 106.7(10) . . ?
C91 C88 C89 115.0(10) . . ?
O8 C88 C89 106.4(9) . . ?
C91 C88 H88 109.5 . . ?
O8 C88 H88 109.5 . . ?
C89 C88 H88 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O13 C90 H90A 109.5 . . ?
O13 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O13 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O16 C92 H92A 109.5 . . ?
O16 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O16 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O19 C93 C98 109.9(10) . . ?
O19 C93 H93A 109.7 . . ?
C98 C93 H93A 109.7 . . ?
O19 C93 H93B 109.7 . . ?
C98 C93 H93B 109.7 . . ?
H93A C93 H93B 108.2 . . ?
C132 C94 H94A 109.5 . . ?
C132 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C132 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O12 C95 H95A 109.5 . . ?
O12 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O12 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O23 C96 C97A 151(4) . . ?
O23 C96 C97 109.3(13) . . ?
O23 C96 H96A 109.8 . . ?
C97 C96 H96A 109.8 . . ?
O23 C96 H96B 109.8 . . ?
C97 C96 H96B 109.8 . . ?
H96A C96 H96B 108.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C97A H97D 109.5 . . ?
C96 C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
C96 C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C102 C99 C113 121.6(7) . . ?
C102 C99 N2 117.7(7) . . ?
C113 C99 N2 120.7(8) . . ?
C9 C100 C3 115.8(7) . . ?
C9 C100 C29 126.2(7) . . ?
C3 C100 C29 118.0(7) . . ?
C126 C101 O21 119.2(7) . . ?
C126 C101 C109 123.1(7) . . ?
O21 C101 C109 117.7(6) . . ?
C99 C102 O25 115.6(7) . . ?
C99 C102 C32 119.8(7) . . ?
O25 C102 C32 124.5(8) . . ?
C56 C103 C6 120.4(7) . . ?
C56 C103 N5 124.0(7) . . ?
C6 C103 N5 115.5(7) . . ?
O11 C104 N4 123.1(7) . . ?
O11 C104 C106 122.7(7) . . ?
N4 C104 C106 114.1(7) . . ?
C49 C105 C42 120.2(7) . . ?
C49 C105 C13 124.1(7) . . ?
C42 C105 C13 115.7(7) . . ?
C8 C106 C32 119.5(7) . . ?
C8 C106 C104 124.9(7) . . ?
C32 C106 C104 115.6(7) . . ?
C27 C107 C23 122.2(7) . . ?
C27 C107 N4 124.6(7) . . ?
C23 C107 N4 113.2(7) . . ?
C7 C108 O27 115.3(7) . . ?
C7 C108 C5 120.8(7) . . ?
O27 C108 C5 123.8(7) . . ?
C101 C109 C40 115.8(7) . . ?
C101 C109 C15 117.6(7) . . ?
C40 C109 C15 126.6(7) . . ?
C28 C110 C40 117.9(7) . . ?
C28 C110 C128 119.9(7) . . ?
C40 C110 C128 122.2(7) . . ?
C39 C111 C5 121.1(7) . . ?
C39 C111 C21 122.0(7) . . ?
C5 C111 C21 116.9(7) . . ?
C14 C112 C34 116.2(7) . . ?
C14 C112 C15 116.4(7) . . ?
C34 C112 C15 127.3(7) . . ?
C99 C113 C8 117.6(8) . . ?
C99 C113 H113 121.2 . . ?
C8 C113 H113 121.2 . . ?
C22 C114 C23 118.7(8) . . ?
C22 C114 H114 120.6 . . ?
C23 C114 H114 120.6 . . ?
C16 C115 C11 121.5(7) . . ?
C16 C115 O18 120.2(7) . . ?
C11 C115 O18 118.3(7) . . ?
C79 C116 C57 109.1(7) . . ?
C79 C116 C25 109.5(7) . . ?
C57 C116 C25 110.0(7) . . ?
C79 C116 C69 107.7(7) . . ?
C57 C116 C69 108.6(7) . . ?
C25 C116 C69 111.9(7) . . ?
C34 C117 C20 117.3(7) . . ?
C34 C117 C70 124.5(7) . . ?
C20 C117 C70 118.1(7) . . ?
O5 C118 N6 125.2(8) . . ?
O5 C118 C43 120.5(8) . . ?
N6 C118 C43 114.3(7) . . ?
C4 C119 C52 121.3(7) . . ?
C4 C119 O22 115.4(7) . . ?
C52 C119 O22 123.3(8) . . ?
O25 C120 C136 105.8(7) . . ?
O25 C120 C133 109.4(7) . . ?
C136 C120 C133 111.4(7) . . ?
O25 C120 H120 110.0 . . ?
C136 C120 H120 110.0 . . ?
C133 C120 H120 110.0 . . ?
C15 C121 H12A 109.5 . . ?
C15 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C15 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C15 C122 H12D 109.5 . . ?
C15 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C15 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C59 C123 C65 121.0(8) . . ?
C59 C123 N6 116.5(7) . . ?
C65 C123 N6 122.5(8) . . ?
C24 C124 C135 110.9(7) . . ?
C24 C124 C138 111.7(7) . . ?
C135 C124 C138 108.2(7) . . ?
C24 C124 C77 109.8(7) . . ?
C135 C124 C77 108.3(7) . . ?
C138 C124 C77 107.8(7) . . ?
C36 C125 C74 119.9(8) . . ?
C36 C125 H125 120.1 . . ?
C74 C125 H125 120.1 . . ?
C101 C126 C28 118.2(7) . . ?
C101 C126 C33 123.0(7) . . ?
C28 C126 C33 118.7(7) . . ?
C11 C127 C25 121.3(7) . . ?
C11 C127 H127 119.3 . . ?
C25 C127 H127 119.3 . . ?
C110 C128 C134 112.9(7) . . ?
C110 C128 C131 109.5(7) . . ?
C134 C128 C131 108.7(8) . . ?
C110 C128 C73 109.5(7) . . ?
C134 C128 C73 107.3(7) . . ?
C131 C128 C73 108.8(7) . . ?
C44 C129 H12G 109.5 . . ?
C44 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C44 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C70 C130 H13A 109.5 . . ?
C70 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C70 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
O15 C132 C84 110.6(9) . . ?
O15 C132 C94 106.1(8) . . ?
C84 C132 C94 112.4(9) . . ?
O15 C132 H132 109.2 . . ?
C84 C132 H132 109.2 . . ?
C94 C132 H132 109.2 . . ?
C120 C133 H13M 109.5 . . ?
C120 C133 H13N 109.5 . . ?
H13M C133 H13N 109.5 . . ?
C120 C133 H13O 109.5 . . ?
H13M C133 H13O 109.5 . . ?
H13N C133 H13O 109.5 . . ?
C128 C134 H13G 109.5 . . ?
C128 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C128 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C124 C135 H13P 109.5 . . ?
C124 C135 H13Q 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
C124 C135 H13R 109.5 . . ?
H13P C135 H13R 109.5 . . ?
H13Q C135 H13R 109.5 . . ?
C120 C136 H13S 109.5 . . ?
C120 C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?
C120 C136 H13U 109.5 . . ?
H13S C136 H13U 109.5 . . ?
H13T C136 H13U 109.5 . . ?
C44 C137 H13J 109.5 . . ?
C44 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C44 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C124 C138 H13V 109.5 . . ?
C124 C138 H13W 109.5 . . ?
H13V C138 H13W 109.5 . . ?
C124 C138 H13X 109.5 . . ?
H13V C138 H13X 109.5 . . ?
H13W C138 H13X 109.5 . . ?
C10 N1 C36 126.7(7) . . ?
C10 N1 H1 116.7 . . ?
C36 N1 H1 116.7 . . ?
C26 N2 C99 129.0(7) . . ?
C26 N2 H2 115.5 . . ?
C99 N2 H2 115.5 . . ?
C33 N3 C4 128.5(7) . . ?
C33 N3 H3 115.7 . . ?
C4 N3 H3 115.7 . . ?
C104 N4 C107 127.2(7) . . ?
C104 N4 H4 116.4 . . ?
C107 N4 H4 116.4 . . ?
C1 N5 C103 127.4(7) . . ?
C1 N5 H5A 116.3 . . ?
C103 N5 H5A 116.3 . . ?
C118 N6 C123 131.4(7) . . ?
C118 N6 H6 114.3 . . ?
C123 N6 H6 114.3 . . ?
C13 N7 C7 128.4(7) . . ?
C13 N7 H7 115.8 . . ?
C7 N7 H7 115.8 . . ?
C19 N8 C2 126.9(8) . . ?
C19 N8 H8 116.6 . . ?
C2 N8 H8 116.6 . . ?
C59 O1 C61 122.1(7) . . ?
C60 O3 C76 120.9(7) . . ?
C31 O7 C83 114.7(8) . . ?
C23 O8 C88 122.2(7) . . ?
C6 O10 C71 122.5(6) . . ?
C63 O12 C95 116.4(9) . . ?
C18 O13 C90 116.0(7) . . ?
C53 O15 C132 122.2(7) . . ?
C21 O16 C92 114.8(7) . . ?
C3 O18 C115 113.2(6) . . ?
C93 O19 H19 109.5 . . ?
C14 O21 C101 115.9(6) . . ?
C119 O22 C50 119.1(6) . . ?
C96 O23 H23 109.5 . . ?
H24A O24 H24B 109.5 . . ?
C102 O25 C120 119.4(6) . . ?
C108 O27 C44 120.7(6) . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.087

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_ys092
_database_code_depnum_ccdc_archive 'CCDC 1435025'
_audit_update_record             
;
2015-11-04 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_vrf_THETM01_ALERT_3_A           
;
 PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
 Calculated sin(theta_max)/wavelength =    0.5112 
 RESPONSE: Even though a full set of data was collected, the crystal 
 (the largest available) still diffracted quite weakly at high angle.
 On repeated data collection with changing crystals we could get only
 diffraction to 0.98 Angs.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        
"dimethyl 4,4'-((4,4'-((2,7-di-tert-butyl-9,9-dimethyl-9H- xanthene-4,5-dicarbonyl)bis(azanediyl)) bis(3-isobutoxybenzoyl))bis(azanediyl)) bis(3-isobutoxybenzoate)"
_chemical_name_common            none
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C71 H86 N4 O13'
_chemical_formula_sum            'C71 H86 N4 O13'
_chemical_formula_weight         1203.43

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.4076(3)
_cell_length_b                   37.3169(17)
_cell_length_c                   21.4037(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.689(1)
_cell_angle_gamma                90
_cell_volume                     6682.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      21.27

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   0.951
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   
;
 The crystal was mounted using Paratone-N oil (cryoprotectant)
 on the tip of MiTeGen MicroLoops LD . It was placed on magnetic 
 head of goniometer directly into the cold gas stream of a 
 liquid-nitrogen based cryostat.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focused sealed tube'
_diffrn_measurement_device_type  
;
 Bruker D8 Quest with Photon 100 CMOS Detector
;
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            205277
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         21.304
_diffrn_reflns_theta_full        21.304
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7450
_reflns_number_gt                6633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX2014.1 (Farrugia, 2012)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.
 The weighted R-factor wR and goodness of fit S are based
 on F², conventional R-factors R are based on F, with F
 set to zero for negative F². The threshold expression of
 F² > 2 sigma(F²) is used only for calculating R-factors(gt) etc.
 and is not relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice as large
 as those based on F, and R- factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+10.1045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7450
_refine_ls_number_parameters     839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C33A C 0.8407(9) 0.53038(18) 0.3718(3) 0.0348(12) Uani 0.474(4) 1 d . . P A 1
H33A H 0.7334 0.5310 0.3881 0.042 Uiso 0.474(4) 1 calc R U P A 1
C34A C 0.8153(11) 0.5581(2) 0.3276(4) 0.0478(16) Uani 0.474(4) 1 d . . P A 1
H34A H 0.7143 0.5702 0.3332 0.072 Uiso 0.474(4) 1 calc R U P A 1
H34B H 0.8104 0.5481 0.2851 0.072 Uiso 0.474(4) 1 calc R U P A 1
H34C H 0.9033 0.5753 0.3336 0.072 Uiso 0.474(4) 1 calc R U P A 1
C35A C 0.9450(14) 0.5301(3) 0.4365(5) 0.060(2) Uani 0.474(4) 1 d . . P A 1
H35A H 1.0443 0.5169 0.4325 0.090 Uiso 0.474(4) 1 calc R U P A 1
H35B H 0.8856 0.5185 0.4680 0.090 Uiso 0.474(4) 1 calc R U P A 1
H35C H 0.9703 0.5548 0.4495 0.090 Uiso 0.474(4) 1 calc R U P A 1
C33B C 0.9298(9) 0.52653(19) 0.3440(3) 0.0348(12) Uani 0.526(4) 1 d . . P A 2
H33B H 1.0220 0.5168 0.3231 0.042 Uiso 0.526(4) 1 calc R U P A 2
C34B C 0.9247(10) 0.5504(2) 0.3238(4) 0.0478(16) Uani 0.526(4) 1 d . . P A 2
H34D H 0.8147 0.5552 0.3063 0.072 Uiso 0.526(4) 1 calc R U P A 2
H34E H 0.9954 0.5508 0.2901 0.072 Uiso 0.526(4) 1 calc R U P A 2
H34F H 0.9588 0.5687 0.3551 0.072 Uiso 0.526(4) 1 calc R U P A 2
C35B C 1.0162(12) 0.5315(3) 0.4096(4) 0.060(2) Uani 0.526(4) 1 d . . P A 2
H35D H 1.0868 0.5524 0.4099 0.090 Uiso 0.526(4) 1 calc R U P A 2
H35E H 1.0797 0.5101 0.4213 0.090 Uiso 0.526(4) 1 calc R U P A 2
H35F H 0.9374 0.5352 0.4398 0.090 Uiso 0.526(4) 1 calc R U P A 2
O1 O 0.3697(2) 0.54052(5) 0.23607(8) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.4004(3) 0.47957(5) 0.09317(9) 0.0314(5) Uani 1 1 d . . . . .
O3 O 0.4201(3) 0.47616(5) 0.39043(10) 0.0377(6) Uani 1 1 d . . . . .
O4 O 0.1025(2) 0.47292(5) 0.19062(8) 0.0255(5) Uani 1 1 d . . . . .
O5 O 0.7434(3) 0.48768(6) 0.28689(11) 0.0442(6) Uani 1 1 d . . . . .
O6 O -0.0520(3) 0.34083(5) 0.17633(10) 0.0342(5) Uani 1 1 d . . . . .
O7 O 0.7840(2) 0.35888(5) 0.36086(9) 0.0288(5) Uani 1 1 d . . . . .
O8 O 0.0568(2) 0.28239(5) 0.37606(9) 0.0293(5) Uani 1 1 d . . . . .
O9 O 0.3835(2) 0.28068(5) 0.25890(8) 0.0271(5) Uani 1 1 d . . . . .
O10 O -0.3893(3) 0.17379(6) 0.24586(10) 0.0379(6) Uani 1 1 d . . . . .
O11 O -0.2528(2) 0.16871(5) 0.34133(9) 0.0305(5) Uani 1 1 d . . . . .
O12 O 0.3999(3) 0.17971(6) 0.42112(9) 0.0320(5) Uani 1 1 d . . . . .
O13 O 0.5807(2) 0.19992(5) 0.49720(9) 0.0297(5) Uani 1 1 d . . . . .
N1 N 0.5555(3) 0.48935(7) 0.18529(12) 0.0225(6) Uani 1 1 d . . . . .
H1 H 0.589(3) 0.5059(8) 0.2097(14) 0.017(8) Uiso 1 1 d . . . . .
N2 N 0.2844(3) 0.48134(7) 0.29361(11) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.252(3) 0.4962(8) 0.2637(15) 0.025(9) Uiso 1 1 d . . . . .
N3 N 0.0052(3) 0.32085(6) 0.27583(13) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.045(3) 0.3259(7) 0.3109(14) 0.016(8) Uiso 1 1 d . . . . .
N4 N 0.5704(3) 0.33155(6) 0.30777(12) 0.0252(6) Uani 1 1 d . . . . .
H4 H 0.498(4) 0.3327(8) 0.2767(14) 0.022(9) Uiso 1 1 d . . . . .
C1 C 0.3702(5) 0.58780(12) 0.52371(18) 0.0665(12) Uani 1 1 d . . . . .
H1A H 0.2596 0.5941 0.5091 0.100 Uiso 1 1 calc R U . . .
H1B H 0.3972 0.5973 0.5661 0.100 Uiso 1 1 calc R U . . .
H1C H 0.3817 0.5617 0.5243 0.100 Uiso 1 1 calc R U . . .
C2 C 0.6599(5) 0.59264(12) 0.50081(19) 0.0682(12) Uani 1 1 d . . . . .
H2A H 0.6644 0.5666 0.5062 0.102 Uiso 1 1 calc R U . . .
H2B H 0.6944 0.6043 0.5409 0.102 Uiso 1 1 calc R U . . .
H2C H 0.7308 0.5998 0.4693 0.102 Uiso 1 1 calc R U . . .
C3 C 0.4814(6) 0.64346(12) 0.47807(19) 0.0710(13) Uani 1 1 d . . . . .
H3A H 0.5565 0.6524 0.4496 0.106 Uiso 1 1 calc R U . . .
H3B H 0.5121 0.6525 0.5206 0.106 Uiso 1 1 calc R U . . .
H3C H 0.3732 0.6517 0.4638 0.106 Uiso 1 1 calc R U . . .
C4 C 0.4847(6) 0.60418(11) 0.47852(17) 0.0620(12) Uani 1 1 d . . . . .
C5 C 0.4356(5) 0.58754(9) 0.41290(14) 0.0458(10) Uani 1 1 d . . . . .
C6 C 0.4161(4) 0.60828(8) 0.35920(14) 0.0368(8) Uani 1 1 d . . . . .
H6 H 0.4190 0.6336 0.3636 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3924(3) 0.59393(7) 0.29919(13) 0.0216(7) Uani 1 1 d . . . . .
C8 C 0.3856(3) 0.55712(7) 0.29421(12) 0.0195(7) Uani 1 1 d . . . . .
C9 C 0.3936(3) 0.53463(8) 0.34666(13) 0.0242(7) Uani 1 1 d . . . . .
C10 C 0.4210(4) 0.55064(8) 0.40504(14) 0.0385(9) Uani 1 1 d . . . . .
H10 H 0.4303 0.5358 0.4413 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1881(4) 0.62940(10) 0.23578(15) 0.0428(9) Uani 1 1 d . . . . .
H11A H 0.1667 0.6451 0.1992 0.064 Uiso 1 1 calc R U . . .
H11B H 0.1658 0.6424 0.2738 0.064 Uiso 1 1 calc R U . . .
H11C H 0.1195 0.6082 0.2306 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4703(5) 0.65104(9) 0.24904(15) 0.0478(10) Uani 1 1 d . . . . .
H12A H 0.5822 0.6437 0.2577 0.072 Uiso 1 1 calc R U . . .
H12B H 0.4395 0.6656 0.2839 0.072 Uiso 1 1 calc R U . . .
H12C H 0.4576 0.6651 0.2102 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3639(3) 0.61782(7) 0.24168(13) 0.0232(7) Uani 1 1 d . . . . .
C14 C 0.3943(3) 0.59695(7) 0.18260(12) 0.0198(7) Uani 1 1 d . . . . .
C15 C 0.4010(3) 0.56006(7) 0.18347(12) 0.0200(7) Uani 1 1 d . . . . .
C16 C 0.4098(3) 0.61368(7) 0.12511(13) 0.0218(7) Uani 1 1 d . . . . .
H16 H 0.4038 0.6391 0.1231 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4334(3) 0.59492(7) 0.07064(13) 0.0209(7) Uani 1 1 d . . . . .
C18 C 0.4448(3) 0.55762(7) 0.07499(13) 0.0203(7) Uani 1 1 d . . . . .
H18 H 0.4620 0.5442 0.0386 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4316(3) 0.53973(7) 0.13107(12) 0.0191(7) Uani 1 1 d . . . . .
C20 C 0.3062(4) 0.60171(8) -0.03891(14) 0.0323(8) Uani 1 1 d . . . . .
H20A H 0.3124 0.5758 -0.0460 0.048 Uiso 1 1 calc R U . . .
H20B H 0.3102 0.6143 -0.0789 0.048 Uiso 1 1 calc R U . . .
H20C H 0.2057 0.6074 -0.0215 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4476(3) 0.61354(7) 0.00738(13) 0.0240(7) Uani 1 1 d . . . . .
C22 C 0.4462(4) 0.65441(8) 0.01320(14) 0.0328(8) Uani 1 1 d . . . . .
H22A H 0.3463 0.6621 0.0291 0.049 Uiso 1 1 calc R U . . .
H22B H 0.4545 0.6652 -0.0281 0.049 Uiso 1 1 calc R U . . .
H22C H 0.5370 0.6621 0.0423 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6044(4) 0.60249(8) -0.01813(14) 0.0295(7) Uani 1 1 d . . . . .
H23A H 0.6945 0.6086 0.0126 0.044 Uiso 1 1 calc R U . . .
H23B H 0.6153 0.6152 -0.0575 0.044 Uiso 1 1 calc R U . . .
H23C H 0.6036 0.5766 -0.0258 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3710(3) 0.49468(8) 0.34565(13) 0.0244(7) Uani 1 1 d . . . . .
C25 C 0.4566(3) 0.49980(8) 0.13405(13) 0.0213(7) Uani 1 1 d . . . . .
C26 C 0.5855(3) 0.45531(7) 0.21138(13) 0.0207(7) Uani 1 1 d . . . . .
C27 C 0.6854(3) 0.45476(7) 0.26789(14) 0.0251(7) Uani 1 1 d . . . . .
C28 C 0.7155(3) 0.42315(7) 0.30006(14) 0.0247(7) Uani 1 1 d . . . . .
H28 H 0.7843 0.4230 0.3380 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6454(3) 0.39136(7) 0.27710(13) 0.0224(7) Uani 1 1 d . . . . .
C30 C 0.5509(4) 0.39175(8) 0.22030(13) 0.0280(7) Uani 1 1 d . . . . .
H30 H 0.5058 0.3700 0.2036 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5211(4) 0.42360(8) 0.18726(13) 0.0281(7) Uani 1 1 d . . . . .
H31 H 0.4567 0.4235 0.1482 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8338(4) 0.49071(9) 0.34722(17) 0.0454(9) Uani 1 1 d . . . . .
H32A H 0.9439 0.4820 0.3441 0.054 Uiso 0.474(4) 1 calc R U P A 1
H32B H 0.7846 0.4753 0.3777 0.054 Uiso 0.474(4) 1 calc R U P A 1
H32C H 0.9072 0.4701 0.3549 0.054 Uiso 0.526(4) 1 calc R U P A 2
H32D H 0.7619 0.4917 0.3811 0.054 Uiso 0.526(4) 1 calc R U P A 2
C36 C 0.2257(3) 0.44666(7) 0.28185(13) 0.0206(7) Uani 1 1 d . . . . .
C37 C 0.2594(3) 0.41744(8) 0.32065(13) 0.0254(7) Uani 1 1 d . . . . .
H37 H 0.3289 0.4199 0.3582 0.030 Uiso 1 1 calc R U . . .
C38 C 0.1907(3) 0.38432(8) 0.30440(13) 0.0255(7) Uani 1 1 d . . . . .
H38 H 0.2139 0.3643 0.3311 0.031 Uiso 1 1 calc R U . . .
C39 C 0.0891(3) 0.38023(7) 0.24976(13) 0.0211(7) Uani 1 1 d . . . . .
C40 C 0.0580(3) 0.40955(7) 0.21023(13) 0.0217(7) Uani 1 1 d . . . . .
H40 H -0.0100 0.4069 0.1723 0.026 Uiso 1 1 calc R U . . .
C41 C 0.1250(3) 0.44230(7) 0.22577(13) 0.0206(7) Uani 1 1 d . . . . .
C42 C -0.0138(3) 0.47195(8) 0.13677(13) 0.0245(7) Uani 1 1 d . . . . .
H42A H -0.1202 0.4659 0.1500 0.029 Uiso 1 1 calc R U . . .
H42B H 0.0156 0.4533 0.1071 0.029 Uiso 1 1 calc R U . . .
C43 C -0.0204(3) 0.50805(8) 0.10493(13) 0.0251(7) Uani 1 1 d . . . . .
H43 H 0.0845 0.5123 0.0879 0.030 Uiso 1 1 calc R U . . .
C44 C -0.1500(4) 0.50681(9) 0.05003(14) 0.0326(8) Uani 1 1 d . . . . .
H44A H -0.1306 0.4865 0.0228 0.049 Uiso 1 1 calc R U . . .
H44B H -0.1483 0.5291 0.0260 0.049 Uiso 1 1 calc R U . . .
H44C H -0.2547 0.5040 0.0660 0.049 Uiso 1 1 calc R U . . .
C45 C -0.0496(4) 0.53851(8) 0.14954(15) 0.0359(8) Uani 1 1 d . . . . .
H45A H -0.1535 0.5352 0.1658 0.054 Uiso 1 1 calc R U . . .
H45B H -0.0488 0.5614 0.1270 0.054 Uiso 1 1 calc R U . . .
H45C H 0.0349 0.5386 0.1846 0.054 Uiso 1 1 calc R U . . .
C46 C 0.6751(4) 0.35946(8) 0.31845(14) 0.0233(7) Uani 1 1 d . . . . .
C47 C 0.0084(3) 0.34592(8) 0.23001(14) 0.0232(7) Uani 1 1 d . . . . .
C48 C 0.5613(3) 0.30008(7) 0.34325(13) 0.0213(7) Uani 1 1 d . . . . .
C49 C 0.6433(3) 0.29464(8) 0.40203(13) 0.0243(7) Uani 1 1 d . . . . .
H49 H 0.7134 0.3126 0.4201 0.029 Uiso 1 1 calc R U . . .
C50 C 0.6230(3) 0.26309(7) 0.43432(13) 0.0231(7) Uani 1 1 d . . . . .
H50 H 0.6794 0.2596 0.4745 0.028 Uiso 1 1 calc R U . . .
C51 C 0.5211(3) 0.23653(7) 0.40863(13) 0.0218(7) Uani 1 1 d . . . . .
C52 C 0.4387(3) 0.24177(8) 0.34952(13) 0.0230(7) Uani 1 1 d . . . . .
H52 H 0.3690 0.2237 0.3315 0.028 Uiso 1 1 calc R U . . .
C53 C 0.4585(3) 0.27318(7) 0.31740(12) 0.0214(7) Uani 1 1 d . . . . .
C54 C 0.2992(4) 0.25169(8) 0.22598(13) 0.0254(7) Uani 1 1 d . . . . .
H54A H 0.2069 0.2444 0.2484 0.031 Uiso 1 1 calc R U . . .
H54B H 0.3710 0.2308 0.2241 0.031 Uiso 1 1 calc R U . . .
C55 C 0.2417(3) 0.26397(8) 0.16028(13) 0.0271(7) Uani 1 1 d . . . . .
H55 H 0.1679 0.2848 0.1632 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1494(4) 0.23346(9) 0.12711(14) 0.0397(8) Uani 1 1 d . . . . .
H56A H 0.2210 0.2130 0.1233 0.060 Uiso 1 1 calc R U . . .
H56B H 0.1057 0.2413 0.0852 0.060 Uiso 1 1 calc R U . . .
H56C H 0.0617 0.2263 0.1514 0.060 Uiso 1 1 calc R U . . .
C57 C 0.3806(4) 0.27569(10) 0.12467(15) 0.0422(9) Uani 1 1 d . . . . .
H57A H 0.4370 0.2956 0.1469 0.063 Uiso 1 1 calc R U . . .
H57B H 0.3399 0.2834 0.0823 0.063 Uiso 1 1 calc R U . . .
H57C H 0.4544 0.2556 0.1218 0.063 Uiso 1 1 calc R U . . .
C58 C -0.0687(3) 0.28724(7) 0.27423(13) 0.0212(7) Uani 1 1 d . . . . .
C59 C -0.1674(3) 0.27394(8) 0.22378(13) 0.0235(7) Uani 1 1 d . . . . .
H59 H -0.1858 0.2875 0.1862 0.028 Uiso 1 1 calc R U . . .
C60 C -0.2391(3) 0.24059(8) 0.22883(14) 0.0246(7) Uani 1 1 d . . . . .
H60 H -0.3071 0.2314 0.1944 0.029 Uiso 1 1 calc R U . . .
C61 C -0.2128(3) 0.22071(7) 0.28303(13) 0.0236(7) Uani 1 1 d . . . . .
C62 C -0.1107(3) 0.23352(8) 0.33343(14) 0.0243(7) Uani 1 1 d . . . . .
H62 H -0.0897 0.2195 0.3704 0.029 Uiso 1 1 calc R U . . .
C63 C -0.0406(3) 0.26664(7) 0.32928(13) 0.0219(7) Uani 1 1 d . . . . .
C64 C 0.0915(4) 0.26285(9) 0.43363(13) 0.0316(8) Uani 1 1 d . . . . .
H64A H 0.1569 0.2415 0.4264 0.038 Uiso 1 1 calc R U . . .
H64B H -0.0090 0.2548 0.4496 0.038 Uiso 1 1 calc R U . . .
C65 C 0.0761(5) 0.31806(11) 0.49755(18) 0.0577(11) Uani 1 1 d . . . . .
H65A H 0.0411 0.3318 0.4597 0.087 Uiso 1 1 calc R U . . .
H65B H 0.1365 0.3337 0.5281 0.087 Uiso 1 1 calc R U . . .
H65C H -0.0176 0.3085 0.5158 0.087 Uiso 1 1 calc R U . . .
C66 C 0.1816(4) 0.28727(10) 0.48062(15) 0.0398(9) Uani 1 1 d . . . . .
H66 H 0.2754 0.2974 0.4613 0.048 Uiso 1 1 calc R U . . .
C67 C 0.2431(4) 0.26544(12) 0.53801(16) 0.0537(11) Uani 1 1 d . . . . .
H67A H 0.1533 0.2534 0.5550 0.081 Uiso 1 1 calc R U . . .
H67B H 0.2960 0.2814 0.5700 0.081 Uiso 1 1 calc R U . . .
H67C H 0.3197 0.2475 0.5260 0.081 Uiso 1 1 calc R U . . .
C68 C 0.4925(3) 0.20265(8) 0.44137(13) 0.0224(7) Uani 1 1 d . . . . .
C69 C 0.5483(4) 0.16875(8) 0.53420(14) 0.0351(8) Uani 1 1 d . . . . .
H69A H 0.5550 0.1471 0.5087 0.053 Uiso 1 1 calc R U . . .
H69B H 0.4408 0.1707 0.5479 0.053 Uiso 1 1 calc R U . . .
H69C H 0.6271 0.1674 0.5711 0.053 Uiso 1 1 calc R U . . .
C70 C -0.2963(4) 0.18580(8) 0.28663(15) 0.0276(7) Uani 1 1 d . . . . .
C71 C -0.3179(4) 0.13317(8) 0.34726(16) 0.0344(8) Uani 1 1 d . . . . .
H71A H -0.3225 0.1209 0.3067 0.052 Uiso 1 1 calc R U . . .
H71B H -0.4259 0.1349 0.3606 0.052 Uiso 1 1 calc R U . . .
H71C H -0.2496 0.1196 0.3786 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C33A C34A 1.402(10) . ?
C33A C35A 1.564(13) . ?
C33A C32 1.570(8) . ?
C33A H33A 1.0000 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C33B C34B 0.987(8) . ?
C33B C35B 1.528(11) . ?
C33B C32 1.567(8) . ?
C33B H33B 1.0000 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
O1 C8 1.385(3) . ?
O1 C15 1.388(3) . ?
O2 C25 1.215(3) . ?
O3 C24 1.220(3) . ?
O4 C41 1.371(3) . ?
O4 C42 1.436(3) . ?
O5 C27 1.369(4) . ?
O5 C32 1.437(4) . ?
O6 C47 1.224(3) . ?
O7 C46 1.224(3) . ?
O8 C63 1.362(3) . ?
O8 C64 1.437(3) . ?
O9 C53 1.374(3) . ?
O9 C54 1.439(3) . ?
O10 C70 1.199(4) . ?
O11 C70 1.351(4) . ?
O11 C71 1.445(3) . ?
O12 C68 1.208(3) . ?
O13 C68 1.346(3) . ?
O13 C69 1.448(3) . ?
N1 C25 1.366(4) . ?
N1 C26 1.400(4) . ?
N1 H1 0.84(3) . ?
N2 C24 1.363(4) . ?
N2 C36 1.399(4) . ?
N2 H2 0.87(3) . ?
N3 C47 1.358(4) . ?
N3 C58 1.399(4) . ?
N3 H3 0.81(3) . ?
N4 C46 1.368(4) . ?
N4 C48 1.405(4) . ?
N4 H4 0.86(3) . ?
C1 C4 1.556(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.563(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.466(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.554(5) . ?
C5 C6 1.382(4) . ?
C5 C10 1.391(5) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(4) . ?
C7 C13 1.520(4) . ?
C8 C9 1.398(4) . ?
C9 C10 1.384(4) . ?
C9 C24 1.503(4) . ?
C10 H10 0.9500 . ?
C11 C13 1.533(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.528(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(4) . ?
C14 C15 1.378(4) . ?
C14 C16 1.397(4) . ?
C15 C19 1.399(4) . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C17 C21 1.537(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C25 1.505(4) . ?
C20 C21 1.535(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.530(4) . ?
C21 C23 1.533(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 C31 1.380(4) . ?
C26 C27 1.403(4) . ?
C27 C28 1.377(4) . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 C46 1.490(4) . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C36 C37 1.383(4) . ?
C36 C41 1.408(4) . ?
C37 C38 1.394(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 C47 1.491(4) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9500 . ?
C42 C43 1.508(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.520(4) . ?
C43 C44 1.522(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 C49 1.388(4) . ?
C48 C53 1.402(4) . ?
C49 C50 1.384(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(4) . ?
C51 C68 1.477(4) . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C54 C55 1.512(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.515(4) . ?
C55 C57 1.521(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.387(4) . ?
C58 C63 1.407(4) . ?
C59 C60 1.392(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(4) . ?
C61 C70 1.485(4) . ?
C62 C63 1.376(4) . ?
C62 H62 0.9500 . ?
C64 C66 1.505(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.517(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.521(5) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34A C33A C35A 129.5(7) . . ?
C34A C33A C32 118.1(6) . . ?
C35A C33A C32 106.8(6) . . ?
C34A C33A H33A 97.8 . . ?
C35A C33A H33A 97.8 . . ?
C32 C33A H33A 97.8 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C33B C35B 106.8(8) . . ?
C34B C33B C32 142.0(8) . . ?
C35B C33B C32 105.2(6) . . ?
C34B C33B H33B 97.8 . . ?
C35B C33B H33B 97.8 . . ?
C32 C33B H33B 97.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C8 O1 C15 119.0(2) . . ?
C41 O4 C42 117.8(2) . . ?
C27 O5 C32 118.6(2) . . ?
C63 O8 C64 117.9(2) . . ?
C53 O9 C54 116.9(2) . . ?
C70 O11 C71 115.9(2) . . ?
C68 O13 C69 115.4(2) . . ?
C25 N1 C26 130.6(3) . . ?
C25 N1 H1 115.5(19) . . ?
C26 N1 H1 112.5(19) . . ?
C24 N2 C36 129.4(3) . . ?
C24 N2 H2 118(2) . . ?
C36 N2 H2 112.3(19) . . ?
C47 N3 C58 129.9(3) . . ?
C47 N3 H3 118(2) . . ?
C58 N3 H3 112(2) . . ?
C46 N4 C48 127.9(3) . . ?
C46 N4 H4 119(2) . . ?
C48 N4 H4 113(2) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 C5 113.0(3) . . ?
C3 C4 C1 112.6(4) . . ?
C5 C4 C1 106.2(3) . . ?
C3 C4 C2 107.1(4) . . ?
C5 C4 C2 108.9(3) . . ?
C1 C4 C2 108.9(3) . . ?
C6 C5 C10 116.9(3) . . ?
C6 C5 C4 121.8(3) . . ?
C10 C5 C4 121.2(3) . . ?
C5 C6 C7 123.2(3) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C8 C7 C6 117.2(3) . . ?
C8 C7 C13 121.3(2) . . ?
C6 C7 C13 121.3(3) . . ?
C7 C8 O1 121.0(2) . . ?
C7 C8 C9 122.5(2) . . ?
O1 C8 C9 116.5(2) . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 C24 116.8(3) . . ?
C8 C9 C24 126.0(3) . . ?
C9 C10 C5 122.8(3) . . ?
C9 C10 H10 118.6 . . ?
C5 C10 H10 118.6 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 C12 110.4(2) . . ?
C7 C13 C14 110.2(2) . . ?
C12 C13 C14 110.8(2) . . ?
C7 C13 C11 107.8(2) . . ?
C12 C13 C11 109.3(3) . . ?
C14 C13 C11 108.3(2) . . ?
C15 C14 C16 116.8(2) . . ?
C15 C14 C13 120.5(2) . . ?
C16 C14 C13 122.6(2) . . ?
C14 C15 O1 121.7(2) . . ?
C14 C15 C19 122.8(2) . . ?
O1 C15 C19 115.5(2) . . ?
C17 C16 C14 123.1(3) . . ?
C17 C16 H16 118.4 . . ?
C14 C16 H16 118.4 . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 C21 122.7(2) . . ?
C18 C17 C21 119.9(2) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C15 118.0(2) . . ?
C18 C19 C25 119.4(2) . . ?
C15 C19 C25 122.6(2) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 108.1(2) . . ?
C22 C21 C20 109.1(2) . . ?
C23 C21 C20 109.3(2) . . ?
C22 C21 C17 112.1(2) . . ?
C23 C21 C17 109.7(2) . . ?
C20 C21 C17 108.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 N2 123.1(3) . . ?
O3 C24 C9 121.2(3) . . ?
N2 C24 C9 115.5(2) . . ?
O2 C25 N1 124.3(3) . . ?
O2 C25 C19 122.8(3) . . ?
N1 C25 C19 112.8(2) . . ?
C31 C26 N1 125.5(3) . . ?
C31 C26 C27 119.3(3) . . ?
N1 C26 C27 115.2(2) . . ?
O5 C27 C28 125.3(3) . . ?
O5 C27 C26 114.1(2) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C46 125.3(3) . . ?
C28 C29 C46 115.5(3) . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 119.9(3) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
O5 C32 C33B 104.8(3) . . ?
O5 C32 C33A 111.9(3) . . ?
O5 C32 H32A 109.2 . . ?
C33A C32 H32A 109.2 . . ?
O5 C32 H32B 109.2 . . ?
C33A C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
O5 C32 H32C 110.8 . . ?
C33B C32 H32C 110.8 . . ?
O5 C32 H32D 110.8 . . ?
C33B C32 H32D 110.8 . . ?
H32C C32 H32D 108.9 . . ?
C37 C36 N2 125.0(3) . . ?
C37 C36 C41 119.4(3) . . ?
N2 C36 C41 115.6(2) . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 C47 124.0(3) . . ?
C40 C39 C47 116.7(2) . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
O4 C41 C40 125.3(2) . . ?
O4 C41 C36 114.2(2) . . ?
C40 C41 C36 120.5(2) . . ?
O4 C42 C43 109.4(2) . . ?
O4 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
O4 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C45 112.7(2) . . ?
C42 C43 C44 108.2(2) . . ?
C45 C43 C44 111.1(2) . . ?
C42 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O7 C46 N4 122.1(3) . . ?
O7 C46 C29 121.6(3) . . ?
N4 C46 C29 116.2(3) . . ?
O6 C47 N3 122.4(3) . . ?
O6 C47 C39 122.3(3) . . ?
N3 C47 C39 115.3(3) . . ?
C49 C48 C53 119.0(3) . . ?
C49 C48 N4 124.3(3) . . ?
C53 C48 N4 116.7(2) . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 119.4(3) . . ?
C50 C51 C68 123.1(3) . . ?
C52 C51 C68 117.4(3) . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
O9 C53 C52 124.1(3) . . ?
O9 C53 C48 115.0(2) . . ?
C52 C53 C48 120.8(2) . . ?
O9 C54 C55 108.9(2) . . ?
O9 C54 H54A 109.9 . . ?
C55 C54 H54A 109.9 . . ?
O9 C54 H54B 109.9 . . ?
C55 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C54 C55 C56 108.1(2) . . ?
C54 C55 C57 111.3(2) . . ?
C56 C55 C57 111.4(3) . . ?
C54 C55 H55 108.7 . . ?
C56 C55 H55 108.7 . . ?
C57 C55 H55 108.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N3 124.7(3) . . ?
C59 C58 C63 119.6(3) . . ?
N3 C58 C63 115.6(3) . . ?
C58 C59 C60 119.3(3) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C61 C60 C59 120.9(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 C70 118.6(3) . . ?
C62 C61 C70 121.2(3) . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
O8 C63 C62 124.8(3) . . ?
O8 C63 C58 114.7(2) . . ?
C62 C63 C58 120.5(3) . . ?
O8 C64 C66 108.2(2) . . ?
O8 C64 H64A 110.1 . . ?
C66 C64 H64A 110.1 . . ?
O8 C64 H64B 110.1 . . ?
C66 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 C65 110.5(3) . . ?
C64 C66 C67 108.9(3) . . ?
C65 C66 C67 111.9(3) . . ?
C64 C66 H66 108.5 . . ?
C65 C66 H66 108.5 . . ?
C67 C66 H66 108.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O12 C68 O13 122.9(3) . . ?
O12 C68 C51 124.4(3) . . ?
O13 C68 C51 112.6(2) . . ?
O13 C69 H69A 109.5 . . ?
O13 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O13 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O10 C70 O11 123.7(3) . . ?
O10 C70 C61 124.6(3) . . ?
O11 C70 C61 111.7(3) . . ?
O11 C71 H71A 109.5 . . ?
O11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C4 C5 C6 9.4(6) . . . . ?
C1 C4 C5 C6 133.4(4) . . . . ?
C2 C4 C5 C6 -109.5(4) . . . . ?
C3 C4 C5 C10 -175.5(4) . . . . ?
C1 C4 C5 C10 -51.6(5) . . . . ?
C2 C4 C5 C10 65.6(5) . . . . ?
C10 C5 C6 C7 -3.8(6) . . . . ?
C4 C5 C6 C7 171.5(4) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C5 C6 C7 C13 177.1(3) . . . . ?
C6 C7 C8 O1 -177.0(3) . . . . ?
C13 C7 C8 O1 7.0(4) . . . . ?
C6 C7 C8 C9 3.2(4) . . . . ?
C13 C7 C8 C9 -172.7(3) . . . . ?
C15 O1 C8 C7 16.3(4) . . . . ?
C15 O1 C8 C9 -164.0(2) . . . . ?
C7 C8 C9 C10 -4.8(4) . . . . ?
O1 C8 C9 C10 175.5(3) . . . . ?
C7 C8 C9 C24 173.6(3) . . . . ?
O1 C8 C9 C24 -6.2(4) . . . . ?
C8 C9 C10 C5 2.0(5) . . . . ?
C24 C9 C10 C5 -176.5(3) . . . . ?
C6 C5 C10 C9 2.1(6) . . . . ?
C4 C5 C10 C9 -173.2(4) . . . . ?
C8 C7 C13 C12 -144.8(3) . . . . ?
C6 C7 C13 C12 39.4(4) . . . . ?
C8 C7 C13 C14 -22.2(4) . . . . ?
C6 C7 C13 C14 162.1(3) . . . . ?
C8 C7 C13 C11 95.9(3) . . . . ?
C6 C7 C13 C11 -79.9(3) . . . . ?
C7 C13 C14 C15 16.3(4) . . . . ?
C12 C13 C14 C15 138.8(3) . . . . ?
C11 C13 C14 C15 -101.3(3) . . . . ?
C7 C13 C14 C16 -166.4(3) . . . . ?
C12 C13 C14 C16 -43.9(4) . . . . ?
C11 C13 C14 C16 75.9(3) . . . . ?
C16 C14 C15 O1 -172.8(2) . . . . ?
C13 C14 C15 O1 4.6(4) . . . . ?
C16 C14 C15 C19 3.9(4) . . . . ?
C13 C14 C15 C19 -178.7(2) . . . . ?
C8 O1 C15 C14 -22.3(4) . . . . ?
C8 O1 C15 C19 160.8(2) . . . . ?
C15 C14 C16 C17 -1.0(4) . . . . ?
C13 C14 C16 C17 -178.3(3) . . . . ?
C14 C16 C17 C18 -1.2(4) . . . . ?
C14 C16 C17 C21 179.0(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C21 C17 C18 C19 -179.6(2) . . . . ?
C17 C18 C19 C15 2.1(4) . . . . ?
C17 C18 C19 C25 -175.7(3) . . . . ?
C14 C15 C19 C18 -4.5(4) . . . . ?
O1 C15 C19 C18 172.4(2) . . . . ?
C14 C15 C19 C25 173.2(3) . . . . ?
O1 C15 C19 C25 -9.9(4) . . . . ?
C16 C17 C21 C22 4.6(4) . . . . ?
C18 C17 C21 C22 -175.2(3) . . . . ?
C16 C17 C21 C23 124.7(3) . . . . ?
C18 C17 C21 C23 -55.1(3) . . . . ?
C16 C17 C21 C20 -115.9(3) . . . . ?
C18 C17 C21 C20 64.3(3) . . . . ?
C36 N2 C24 O3 4.9(5) . . . . ?
C36 N2 C24 C9 -171.1(3) . . . . ?
C10 C9 C24 O3 -21.2(4) . . . . ?
C8 C9 C24 O3 160.4(3) . . . . ?
C10 C9 C24 N2 154.9(3) . . . . ?
C8 C9 C24 N2 -23.5(4) . . . . ?
C26 N1 C25 O2 -16.9(5) . . . . ?
C26 N1 C25 C19 166.7(3) . . . . ?
C18 C19 C25 O2 -43.5(4) . . . . ?
C15 C19 C25 O2 138.9(3) . . . . ?
C18 C19 C25 N1 133.0(3) . . . . ?
C15 C19 C25 N1 -44.7(4) . . . . ?
C25 N1 C26 C31 2.8(5) . . . . ?
C25 N1 C26 C27 -174.8(3) . . . . ?
C32 O5 C27 C28 -4.8(5) . . . . ?
C32 O5 C27 C26 173.9(3) . . . . ?
C31 C26 C27 O5 179.4(3) . . . . ?
N1 C26 C27 O5 -2.8(4) . . . . ?
C31 C26 C27 C28 -1.9(4) . . . . ?
N1 C26 C27 C28 175.9(3) . . . . ?
O5 C27 C28 C29 177.8(3) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 2.7(4) . . . . ?
C27 C28 C29 C46 -174.9(3) . . . . ?
C28 C29 C30 C31 -2.2(4) . . . . ?
C46 C29 C30 C31 175.2(3) . . . . ?
N1 C26 C31 C30 -175.1(3) . . . . ?
C27 C26 C31 C30 2.5(4) . . . . ?
C29 C30 C31 C26 -0.4(4) . . . . ?
C27 O5 C32 C33B 160.5(4) . . . . ?
C27 O5 C32 C33A -160.4(4) . . . . ?
C34B C33B C32 O5 29.3(15) . . . . ?
C35B C33B C32 O5 175.7(6) . . . . ?
C34A C33A C32 O5 -22.5(8) . . . . ?
C35A C33A C32 O5 -178.7(5) . . . . ?
C24 N2 C36 C37 -6.6(5) . . . . ?
C24 N2 C36 C41 173.3(3) . . . . ?
N2 C36 C37 C38 178.6(3) . . . . ?
C41 C36 C37 C38 -1.3(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 C40 1.2(4) . . . . ?
C37 C38 C39 C47 -178.5(3) . . . . ?
C38 C39 C40 C41 -1.1(4) . . . . ?
C47 C39 C40 C41 178.6(2) . . . . ?
C42 O4 C41 C40 7.3(4) . . . . ?
C42 O4 C41 C36 -172.4(2) . . . . ?
C39 C40 C41 O4 -179.8(2) . . . . ?
C39 C40 C41 C36 -0.1(4) . . . . ?
C37 C36 C41 O4 -178.9(2) . . . . ?
N2 C36 C41 O4 1.1(3) . . . . ?
C37 C36 C41 C40 1.3(4) . . . . ?
N2 C36 C41 C40 -178.6(2) . . . . ?
C41 O4 C42 C43 179.9(2) . . . . ?
O4 C42 C43 C45 -54.0(3) . . . . ?
O4 C42 C43 C44 -177.3(2) . . . . ?
C48 N4 C46 O7 4.3(4) . . . . ?
C48 N4 C46 C29 -173.3(2) . . . . ?
C30 C29 C46 O7 164.7(3) . . . . ?
C28 C29 C46 O7 -17.8(4) . . . . ?
C30 C29 C46 N4 -17.7(4) . . . . ?
C28 C29 C46 N4 159.8(2) . . . . ?
C58 N3 C47 O6 -3.9(5) . . . . ?
C58 N3 C47 C39 175.5(3) . . . . ?
C38 C39 C47 O6 -164.0(3) . . . . ?
C40 C39 C47 O6 16.4(4) . . . . ?
C38 C39 C47 N3 16.6(4) . . . . ?
C40 C39 C47 N3 -163.1(2) . . . . ?
C46 N4 C48 C49 10.9(4) . . . . ?
C46 N4 C48 C53 -170.9(3) . . . . ?
C53 C48 C49 C50 -0.1(4) . . . . ?
N4 C48 C49 C50 178.0(3) . . . . ?
C48 C49 C50 C51 0.0(4) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C49 C50 C51 C68 -178.8(3) . . . . ?
C50 C51 C52 C53 -0.2(4) . . . . ?
C68 C51 C52 C53 178.8(2) . . . . ?
C54 O9 C53 C52 -9.8(4) . . . . ?
C54 O9 C53 C48 169.5(2) . . . . ?
C51 C52 C53 O9 179.5(2) . . . . ?
C51 C52 C53 C48 0.2(4) . . . . ?
C49 C48 C53 O9 -179.4(2) . . . . ?
N4 C48 C53 O9 2.3(4) . . . . ?
C49 C48 C53 C52 -0.1(4) . . . . ?
N4 C48 C53 C52 -178.3(2) . . . . ?
C53 O9 C54 C55 -173.5(2) . . . . ?
O9 C54 C55 C56 -178.4(2) . . . . ?
O9 C54 C55 C57 59.0(3) . . . . ?
C47 N3 C58 C59 -5.3(5) . . . . ?
C47 N3 C58 C63 176.2(3) . . . . ?
N3 C58 C59 C60 -177.4(3) . . . . ?
C63 C58 C59 C60 1.0(4) . . . . ?
C58 C59 C60 C61 -0.2(4) . . . . ?
C59 C60 C61 C62 -1.3(4) . . . . ?
C59 C60 C61 C70 178.2(3) . . . . ?
C60 C61 C62 C63 2.0(4) . . . . ?
C70 C61 C62 C63 -177.4(3) . . . . ?
C64 O8 C63 C62 1.2(4) . . . . ?
C64 O8 C63 C58 -179.7(2) . . . . ?
C61 C62 C63 O8 177.8(3) . . . . ?
C61 C62 C63 C58 -1.3(4) . . . . ?
C59 C58 C63 O8 -179.4(2) . . . . ?
N3 C58 C63 O8 -0.8(4) . . . . ?
C59 C58 C63 C62 -0.2(4) . . . . ?
N3 C58 C63 C62 178.3(2) . . . . ?
C63 O8 C64 C66 -172.5(2) . . . . ?
O8 C64 C66 C65 65.9(3) . . . . ?
O8 C64 C66 C67 -170.8(3) . . . . ?
C69 O13 C68 O12 -4.7(4) . . . . ?
C69 O13 C68 C51 174.9(2) . . . . ?
C50 C51 C68 O12 177.0(3) . . . . ?
C52 C51 C68 O12 -2.0(4) . . . . ?
C50 C51 C68 O13 -2.6(4) . . . . ?
C52 C51 C68 O13 178.5(2) . . . . ?
C71 O11 C70 O10 3.8(4) . . . . ?
C71 O11 C70 C61 -175.3(2) . . . . ?
C60 C61 C70 O10 -1.9(4) . . . . ?
C62 C61 C70 O10 177.5(3) . . . . ?
C60 C61 C70 O11 177.1(2) . . . . ?
C62 C61 C70 O11 -3.5(4) . . . . ?

_refine_diff_density_max         1.302
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.049

