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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_compd_2
_database_code_depnum_ccdc_archive 'CCDC 1504567'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), 2(C16 H14 N2 O4)'
_chemical_formula_sum            'C34 H30 Cl6 N4 O8'
_chemical_formula_weight         835.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.9596(2)
_cell_length_b                   15.2341(4)
_cell_length_c                   16.7564(5)
_cell_angle_alpha                110.4070(10)
_cell_angle_beta                 100.7570(10)
_cell_angle_gamma                97.3850(10)
_cell_volume                     1829.02(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      66.674
_cell_measurement_theta_min      5.787
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_T_max  0.752818
_exptl_absorpt_correction_T_min  0.450181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

For component 1:
 wR2(int) was 0.0896 before and 0.0360 after correction.
 The Ratio of minimum to maximum transmission is 0.60.
 The λ/2 correction factor is Not present

For component 2:
 wR2(int) was 0.1426 before and 0.0472 after correction.
 The Ratio of minimum to maximum transmission is 0.60.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 40175 reflections, Rint = 0.0359
 (29515 with I > 3sig(I), Rint = 0.0345)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2275
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6332
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.688
_diffrn_reflns_theta_max         66.688
_diffrn_reflns_theta_min         5.787
_diffrn_ambient_temperature      102.76
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5918
_reflns_number_total             6332
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.3126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01D(H01Q), C01G(H01R)
2.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00X(H00E,H00F), C00Y(H00C,H00D), C018(H01H,H01I)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00Z(H00Z), C012(H012), C013(H013), C016(H016), C019(H019),
 C01B(H01J), C01C(H01G)
2.d Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01E(H01K,H01L,H01M), C01F(H01N,
 H01O,H01P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cl01 Cl 0.27512(6) 0.45610(3) 0.94526(3) 0.02507(10) Uani 1 1 d . . . . .
Cl02 Cl 0.12747(6) 0.25261(3) 0.86295(3) 0.02459(10) Uani 1 1 d . . . . .
Cl03 Cl -0.24871(6) 0.66244(3) 0.45409(3) 0.02774(11) Uani 1 1 d . . . . .
Cl04 Cl 0.04249(6) 0.36784(3) 1.02248(3) 0.02706(11) Uani 1 1 d . . . . .
Cl05 Cl -0.32061(6) 0.74938(3) 0.62458(3) 0.03196(11) Uani 1 1 d . . . . .
Cl06 Cl -0.28511(6) 0.55159(3) 0.56202(3) 0.03118(12) Uani 1 1 d . . . . .
O007 O 0.28532(15) 0.87241(8) 0.28465(8) 0.0204(3) Uani 1 1 d . . . . .
O008 O -0.05685(15) 0.75876(8) 0.35734(7) 0.0210(3) Uani 1 1 d . . . . .
O009 O 0.41921(15) 0.64146(9) 0.90379(7) 0.0214(3) Uani 1 1 d . . . . .
O00A O 0.51592(15) 0.89758(9) 0.50247(8) 0.0222(3) Uani 1 1 d . . . . .
O00B O 0.44100(15) 0.90024(9) 1.00950(8) 0.0224(3) Uani 1 1 d . . . . .
O00C O 0.47717(16) 0.86821(8) 0.78549(8) 0.0243(3) Uani 1 1 d . . . . .
O00D O 0.29237(15) 0.63775(8) 0.39442(8) 0.0208(3) Uani 1 1 d . . . . .
O00E O 0.80798(16) 0.75475(9) 0.85115(8) 0.0243(3) Uani 1 1 d . . . . .
N00F N 0.24081(18) 0.81490(10) 0.41481(9) 0.0171(3) Uani 1 1 d . . . . .
N00G N 0.45313(18) 0.75727(10) 0.84764(9) 0.0187(3) Uani 1 1 d . . . . .
N00H N 0.29067(18) 0.75808(9) 0.34311(9) 0.0167(3) Uani 1 1 d . . . . .
N00I N 0.59329(18) 0.81201(10) 0.91699(9) 0.0194(3) Uani 1 1 d . . . . .
C00J C 0.0645(2) 0.81187(11) 0.41636(10) 0.0143(3) Uani 1 1 d . . . . .
C00K C 0.3129(2) 0.66602(11) 0.33704(10) 0.0154(3) Uani 1 1 d . . . . .
C00L C 0.3104(2) 0.79414(11) 0.27747(10) 0.0152(3) Uani 1 1 d . . . . .
C00M C 0.2459(2) 0.92902(11) 0.54662(10) 0.0143(3) Uani 1 1 d . . . . .
C00N C 0.3632(2) 0.72416(11) 0.20267(10) 0.0159(3) Uani 1 1 d . . . . .
C00O C 0.0713(2) 0.88573(11) 0.50312(10) 0.0136(3) Uani 1 1 d . . . . .
C00P C 0.4019(2) 0.79187(12) 0.78053(11) 0.0176(3) Uani 1 1 d . . . . .
C00Q C 0.7669(2) 0.80798(12) 0.91293(11) 0.0166(3) Uani 1 1 d . . . . .
C00R C 0.8728(2) 0.88058(11) 0.99887(10) 0.0153(3) Uani 1 1 d . . . . .
C00S C 0.2916(2) 1.00154(12) 0.62914(11) 0.0190(3) Uani 1 1 d . . . . .
H00S H 0.4106 1.0305 0.6589 0.023 Uiso 1 1 calc R . . . .
C00T C 0.7613(2) 0.92569(11) 1.04631(10) 0.0151(3) Uani 1 1 d . . . . .
C00U C 0.2493(2) 0.72380(12) 0.70833(11) 0.0174(3) Uani 1 1 d . . . . .
C00V C 0.2394(2) 0.62522(11) 0.17635(10) 0.0174(3) Uani 1 1 d . . . . .
H00A H 0.1198 0.6295 0.1837 0.021 Uiso 1 1 calc R . . . .
H00B H 0.2365 0.5783 0.1175 0.021 Uiso 1 1 calc R . . . .
C00W C 0.3597(2) 0.88372(11) 0.49063(10) 0.0151(3) Uani 1 1 d . . . . .
C00X C 0.2893(2) 0.62171(11) 0.68376(11) 0.0175(3) Uani 1 1 d . . . . .
H00E H 0.4149 0.6205 0.6891 0.021 Uiso 1 1 calc R . . . .
H00F H 0.2166 0.5747 0.6263 0.021 Uiso 1 1 calc R . . . .
C00Y C 0.5097(2) 0.68193(12) 0.24284(11) 0.0174(3) Uani 1 1 d . . . . .
H00C H 0.5888 0.7278 0.2991 0.021 Uiso 1 1 calc R . . . .
H00D H 0.5767 0.6496 0.2011 0.021 Uiso 1 1 calc R . . . .
C00Z C -0.0635(2) 0.91336(11) 0.54068(11) 0.0166(3) Uani 1 1 d . . . . .
H00Z H -0.1822 0.8834 0.5112 0.020 Uiso 1 1 calc R . . . .
C010 C 0.3707(2) 0.66858(11) 0.84526(10) 0.0159(3) Uani 1 1 d . . . . .
C011 C 0.2225(2) 0.61656(12) 0.76430(10) 0.0167(3) Uani 1 1 d . . . . .
C012 C 1.0522(2) 0.90436(12) 1.03233(11) 0.0193(3) Uani 1 1 d . . . . .
H012 H 1.1278 0.8729 0.9999 0.023 Uiso 1 1 calc R . . . .
C013 C 0.8250(2) 0.99759(12) 1.12919(11) 0.0202(3) Uani 1 1 d . . . . .
H013 H 0.7490 1.0287 1.1616 0.024 Uiso 1 1 calc R . . . .
C014 C 0.5772(2) 0.88310(11) 0.99413(11) 0.0159(3) Uani 1 1 d . . . . .
C015 C 0.3619(2) 0.61209(11) 0.25363(10) 0.0163(3) Uani 1 1 d . . . . .
C016 C 1.0060(2) 1.02211(12) 1.16279(11) 0.0232(4) Uani 1 1 d . . . . .
H016 H 1.0544 1.0713 1.2193 0.028 Uiso 1 1 calc R . . . .
C017 C 0.3890(2) 0.76414(13) 0.13384(11) 0.0223(4) Uani 1 1 d . . . . .
H01A H 0.2820 0.7833 0.1127 0.033 Uiso 1 1 calc GR . . . .
H01B H 0.4154 0.7150 0.0846 0.033 Uiso 1 1 calc GR . . . .
H01C H 0.4864 0.8200 0.1597 0.033 Uiso 1 1 calc GR . . . .
C018 C 0.1132(2) 0.69139(12) 0.75347(11) 0.0189(3) Uani 1 1 d . . . . .
H01H H -0.0058 0.6627 0.7143 0.023 Uiso 1 1 calc R . . . .
H01I H 0.1100 0.7411 0.8098 0.023 Uiso 1 1 calc R . . . .
C019 C -0.0181(2) 0.98694(12) 0.62358(11) 0.0208(4) Uani 1 1 d . . . . .
H019 H -0.1076 1.0080 0.6512 0.025 Uiso 1 1 calc R . . . .
C01A C 0.3844(2) 0.51279(12) 0.24585(12) 0.0230(4) Uani 1 1 d . . . . .
H01D H 0.4753 0.5173 0.2963 0.035 Uiso 1 1 calc GR . . . .
H01E H 0.4187 0.4812 0.1914 0.035 Uiso 1 1 calc GR . . . .
H01F H 0.2737 0.4754 0.2449 0.035 Uiso 1 1 calc GR . . . .
C01B C 1.1172(2) 0.97644(13) 1.11578(12) 0.0228(4) Uani 1 1 d . . . . .
H01J H 1.2398 0.9946 1.1409 0.027 Uiso 1 1 calc R . . . .
C01C C 0.1564(2) 1.03025(12) 0.66665(11) 0.0224(4) Uani 1 1 d . . . . .
H01G H 0.1834 1.0806 0.7230 0.027 Uiso 1 1 calc R . . . .
C01D C 0.2063(2) 0.35180(12) 0.96397(11) 0.0212(4) Uani 1 1 d . . . . .
H01Q H 0.3087 0.3393 0.9999 0.025 Uiso 1 1 calc R . . . .
C01E C 0.1312(2) 0.52120(13) 0.76056(12) 0.0243(4) Uani 1 1 d . . . . .
H01K H 0.0391 0.4899 0.7058 0.036 Uiso 1 1 calc GR . . . .
H01L H 0.0792 0.5316 0.8108 0.036 Uiso 1 1 calc GR . . . .
H01M H 0.2162 0.4804 0.7626 0.036 Uiso 1 1 calc GR . . . .
C01F C 0.1938(2) 0.76058(13) 0.63661(12) 0.0253(4) Uani 1 1 d . . . . .
H01N H 0.1549 0.8206 0.6613 0.038 Uiso 1 1 calc GR . . . .
H01O H 0.0976 0.7130 0.5901 0.038 Uiso 1 1 calc GR . . . .
H01P H 0.2930 0.7720 0.6120 0.038 Uiso 1 1 calc GR . . . .
C01G C -0.3558(2) 0.64306(12) 0.53098(11) 0.0228(4) Uani 1 1 d . . . . .
H01R H -0.4842 0.6220 0.5029 0.027 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
Cl01 C01D 1.7639(17) . ?
Cl02 C01D 1.7659(17) . ?
Cl03 C01G 1.7560(18) . ?
Cl04 C01D 1.7642(18) . ?
Cl05 C01G 1.7634(18) . ?
Cl06 C01G 1.7681(18) . ?
O007 C00L 1.203(2) . ?
O008 C00J 1.204(2) . ?
O009 C010 1.210(2) . ?
O00A C00W 1.200(2) . ?
O00B C014 1.200(2) . ?
O00C C00P 1.205(2) . ?
O00D C00K 1.211(2) . ?
O00E C00Q 1.202(2) . ?
N00F N00H 1.3751(19) . ?
N00F C00J 1.403(2) . ?
N00F C00W 1.406(2) . ?
N00G N00I 1.3754(19) . ?
N00G C00P 1.416(2) . ?
N00G C010 1.408(2) . ?
N00H C00K 1.407(2) . ?
N00H C00L 1.414(2) . ?
N00I C00Q 1.404(2) . ?
N00I C014 1.407(2) . ?
C00J C00O 1.482(2) . ?
C00K C015 1.505(2) . ?
C00L C00N 1.505(2) . ?
C00M C00O 1.396(2) . ?
C00M C00S 1.381(2) . ?
C00M C00W 1.484(2) . ?
C00N C00V 1.559(2) . ?
C00N C00Y 1.559(2) . ?
C00N C017 1.513(2) . ?
C00O C00Z 1.381(2) . ?
C00P C00U 1.506(2) . ?
C00Q C00R 1.485(2) . ?
C00R C00T 1.390(2) . ?
C00R C012 1.382(2) . ?
C00S H00S 0.9500 . ?
C00S C01C 1.388(3) . ?
C00T C013 1.385(2) . ?
C00T C014 1.488(2) . ?
C00U C00X 1.555(2) . ?
C00U C018 1.555(2) . ?
C00U C01F 1.513(2) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C015 1.558(2) . ?
C00X H00E 0.9900 . ?
C00X H00F 0.9900 . ?
C00X C011 1.562(2) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C015 1.563(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C019 1.393(2) . ?
C010 C011 1.507(2) . ?
C011 C018 1.559(2) . ?
C011 C01E 1.513(2) . ?
C012 H012 0.9500 . ?
C012 C01B 1.394(3) . ?
C013 H013 0.9500 . ?
C013 C016 1.394(3) . ?
C015 C01A 1.509(2) . ?
C016 H016 0.9500 . ?
C016 C01B 1.387(3) . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 H01H 0.9900 . ?
C018 H01I 0.9900 . ?
C019 H019 0.9500 . ?
C019 C01C 1.394(3) . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B H01J 0.9500 . ?
C01C H01G 0.9500 . ?
C01D H01Q 1.0000 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01E H01M 0.9800 . ?
C01F H01N 0.9800 . ?
C01F H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01G H01R 1.0000 . ?

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
N00H N00F C00J 122.25(13) . . ?
N00H N00F C00W 123.44(13) . . ?
C00J N00F C00W 114.23(13) . . ?
N00I N00G C00P 118.11(13) . . ?
N00I N00G C010 118.74(13) . . ?
C010 N00G C00P 123.12(13) . . ?
N00F N00H C00K 118.61(13) . . ?
N00F N00H C00L 117.98(13) . . ?
C00K N00H C00L 123.37(13) . . ?
N00G N00I C00Q 122.27(14) . . ?
N00G N00I C014 123.38(14) . . ?
C00Q N00I C014 114.07(13) . . ?
O008 C00J N00F 124.32(15) . . ?
O008 C00J C00O 131.56(15) . . ?
N00F C00J C00O 104.12(13) . . ?
O00D C00K N00H 121.03(15) . . ?
O00D C00K C015 126.98(15) . . ?
N00H C00K C015 111.99(13) . . ?
O007 C00L N00H 120.82(15) . . ?
O007 C00L C00N 126.95(15) . . ?
N00H C00L C00N 112.23(13) . . ?
C00O C00M C00W 109.10(14) . . ?
C00S C00M C00O 121.47(15) . . ?
C00S C00M C00W 129.42(15) . . ?
C00L C00N C00V 106.69(13) . . ?
C00L C00N C00Y 107.78(13) . . ?
C00L C00N C017 112.03(13) . . ?
C00V C00N C00Y 86.64(12) . . ?
C017 C00N C00V 120.66(14) . . ?
C017 C00N C00Y 119.98(14) . . ?
C00M C00O C00J 108.77(14) . . ?
C00Z C00O C00J 129.70(15) . . ?
C00Z C00O C00M 121.53(15) . . ?
O00C C00P N00G 120.58(15) . . ?
O00C C00P C00U 127.21(15) . . ?
N00G C00P C00U 112.20(14) . . ?
O00E C00Q N00I 124.19(15) . . ?
O00E C00Q C00R 131.76(15) . . ?
N00I C00Q C00R 104.04(13) . . ?
C00T C00R C00Q 108.93(14) . . ?
C012 C00R C00Q 129.30(16) . . ?
C012 C00R C00T 121.77(15) . . ?
C00M C00S H00S 121.4 . . ?
C00M C00S C01C 117.15(16) . . ?
C01C C00S H00S 121.4 . . ?
C00R C00T C014 109.11(14) . . ?
C013 C00T C00R 121.46(15) . . ?
C013 C00T C014 129.42(15) . . ?
C00P C00U C00X 107.32(13) . . ?
C00P C00U C018 106.97(13) . . ?
C00P C00U C01F 112.40(14) . . ?
C018 C00U C00X 87.00(12) . . ?
C01F C00U C00X 119.61(14) . . ?
C01F C00U C018 120.45(14) . . ?
C00N C00V H00A 114.0 . . ?
C00N C00V H00B 114.0 . . ?
H00A C00V H00B 111.2 . . ?
C015 C00V C00N 87.68(12) . . ?
C015 C00V H00A 114.0 . . ?
C015 C00V H00B 114.0 . . ?
O00A C00W N00F 124.72(15) . . ?
O00A C00W C00M 131.51(15) . . ?
N00F C00W C00M 103.76(13) . . ?
C00U C00X H00E 114.1 . . ?
C00U C00X H00F 114.1 . . ?
C00U C00X C011 87.51(12) . . ?
H00E C00X H00F 111.2 . . ?
C011 C00X H00E 114.1 . . ?
C011 C00X H00F 114.1 . . ?
C00N C00Y H00C 114.1 . . ?
C00N C00Y H00D 114.1 . . ?
C00N C00Y C015 87.51(12) . . ?
H00C C00Y H00D 111.2 . . ?
C015 C00Y H00C 114.1 . . ?
C015 C00Y H00D 114.1 . . ?
C00O C00Z H00Z 121.4 . . ?
C00O C00Z C019 117.21(16) . . ?
C019 C00Z H00Z 121.4 . . ?
O009 C010 N00G 121.01(15) . . ?
O009 C010 C011 126.79(15) . . ?
N00G C010 C011 112.20(13) . . ?
C010 C011 C00X 107.53(13) . . ?
C010 C011 C018 106.88(13) . . ?
C010 C011 C01E 113.16(14) . . ?
C018 C011 C00X 86.63(12) . . ?
C01E C011 C00X 119.59(14) . . ?
C01E C011 C018 119.73(14) . . ?
C00R C012 H012 121.4 . . ?
C00R C012 C01B 117.10(16) . . ?
C01B C012 H012 121.4 . . ?
C00T C013 H013 121.6 . . ?
C00T C013 C016 116.83(16) . . ?
C016 C013 H013 121.6 . . ?
O00B C014 N00I 124.73(15) . . ?
O00B C014 C00T 131.53(16) . . ?
N00I C014 C00T 103.73(13) . . ?
C00K C015 C00V 107.84(13) . . ?
C00K C015 C00Y 107.21(13) . . ?
C00K C015 C01A 112.54(14) . . ?
C00V C015 C00Y 86.53(12) . . ?
C01A C015 C00V 119.47(14) . . ?
C01A C015 C00Y 120.12(14) . . ?
C013 C016 H016 119.2 . . ?
C01B C016 C013 121.69(16) . . ?
C01B C016 H016 119.2 . . ?
C00N C017 H01A 109.5 . . ?
C00N C017 H01B 109.5 . . ?
C00N C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C00U C018 C011 87.62(12) . . ?
C00U C018 H01H 114.1 . . ?
C00U C018 H01I 114.1 . . ?
C011 C018 H01H 114.1 . . ?
C011 C018 H01I 114.1 . . ?
H01H C018 H01I 111.2 . . ?
C00Z C019 H019 119.5 . . ?
C00Z C019 C01C 121.08(15) . . ?
C01C C019 H019 119.5 . . ?
C015 C01A H01D 109.5 . . ?
C015 C01A H01E 109.5 . . ?
C015 C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C012 C01B H01J 119.4 . . ?
C016 C01B C012 121.14(16) . . ?
C016 C01B H01J 119.4 . . ?
C00S C01C C019 121.55(16) . . ?
C00S C01C H01G 119.2 . . ?
C019 C01C H01G 119.2 . . ?
Cl01 C01D Cl02 110.10(9) . . ?
Cl01 C01D Cl04 110.26(9) . . ?
Cl01 C01D H01Q 108.7 . . ?
Cl02 C01D H01Q 108.7 . . ?
Cl04 C01D Cl02 110.30(10) . . ?
Cl04 C01D H01Q 108.7 . . ?
C011 C01E H01K 109.5 . . ?
C011 C01E H01L 109.5 . . ?
C011 C01E H01M 109.5 . . ?
H01K C01E H01L 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?
C00U C01F H01N 109.5 . . ?
C00U C01F H01O 109.5 . . ?
C00U C01F H01P 109.5 . . ?
H01N C01F H01O 109.5 . . ?
H01N C01F H01P 109.5 . . ?
H01O C01F H01P 109.5 . . ?
Cl03 C01G Cl05 110.97(9) . . ?
Cl03 C01G Cl06 110.71(10) . . ?
Cl03 C01G H01R 108.3 . . ?
Cl05 C01G Cl06 110.15(9) . . ?
Cl05 C01G H01R 108.3 . . ?
Cl06 C01G H01R 108.3 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compd_15
_database_code_depnum_ccdc_archive 'CCDC 1504568'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 N2 O3'
_chemical_formula_sum            'C12 H10 N2 O3'
_chemical_formula_weight         230.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5484(3)
_cell_length_b                   34.4488(11)
_cell_length_c                   15.2307(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.098(2)
_cell_angle_gamma                90
_cell_volume                     4401.3(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.634
_cell_measurement_theta_min      3.916
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.9121.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29898
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.713
_diffrn_reflns_theta_max         66.713
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6847
_reflns_number_total             7716
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+1.9956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4A,H4B} of C4, {H9A,H9B} of C9, {H1A,H1B} of C1, All
  N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H7A,H7B} of C7
2. Restrained distances
 C7-H7B
 0.86 with sigma of 0.01
 C7-H7A
 0.86 with sigma of 0.01
 H7B-H7A
 1.404623 with sigma of 0.03
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N11(H11), C6(H6), C2AA(H2AA), C4AA(H4AA), C10(H10), C12(H12),
 C13(H13), N16(H16), C21(H21), C22(H22), N26(H26), C29(H29), C30(H30), C33(H33),
  C34(H34), C40(H40), C41(H41), C43(H43), C44(H44)
3.b X=CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B), C1(H1A,H1B)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C19(H19A,H19B,H19C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N1 N 1.12417(15) 0.56535(4) -0.09904(9) 0.0224(3) Uani 1 1 d . . . . .
H1 H 1.1657 0.5433 -0.1127 0.027 Uiso 1 1 calc R . . . .
O2 O 0.81886(14) 0.54711(3) -0.05772(8) 0.0312(3) Uani 1 1 d . . . . .
O3 O 1.06731(12) 0.62003(3) -0.24228(7) 0.0266(2) Uani 1 1 d . . . . .
O4 O 1.15218(13) 0.61929(3) -0.01227(7) 0.0242(2) Uani 1 1 d . . . . .
O5 O -0.01365(13) 0.74515(3) 0.43532(7) 0.0241(2) Uani 1 1 d . . . . .
O6 O 0.38901(13) 0.79771(3) 0.47249(7) 0.0260(2) Uani 1 1 d . . . . .
O7 O -0.02203(12) 0.78905(3) 0.23023(7) 0.0233(2) Uani 1 1 d . . . . .
O8 O 0.73926(13) 0.49755(3) 0.18026(7) 0.0245(2) Uani 1 1 d . . . . .
O9 O 0.40635(15) 0.56866(4) 0.26299(8) 0.0355(3) Uani 1 1 d . . . . .
O10 O 0.76038(13) 0.47424(4) 0.38607(8) 0.0327(3) Uani 1 1 d . . . . .
N11 N 0.80973(14) 0.67521(4) 0.41191(8) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.8742 0.6946 0.4312 0.024 Uiso 1 1 calc R . . . .
O12 O 0.54285(14) 0.68248(4) 0.49396(7) 0.0309(3) Uani 1 1 d . . . . .
O13 O 0.69369(12) 0.67085(3) 0.22282(7) 0.0245(2) Uani 1 1 d . . . . .
O14 O 0.77447(13) 0.61086(3) 0.39121(7) 0.0253(2) Uani 1 1 d . . . . .
N0AA N 0.97727(15) 0.57734(4) -0.14562(9) 0.0221(3) Uani 1 1 d . . . . .
C2 C 1.4868(2) 0.60074(5) 0.04940(13) 0.0333(4) Uani 1 1 d . . . . .
H2A H 1.4721 0.6107 0.1075 0.050 Uiso 1 1 calc GR . . . .
H2B H 1.4803 0.6223 0.0068 0.050 Uiso 1 1 calc GR . . . .
H2C H 1.5915 0.5883 0.0560 0.050 Uiso 1 1 calc GR . . . .
N3 N 0.15922(14) 0.79693(4) 0.36332(8) 0.0182(3) Uani 1 1 d . . . . .
C4 C -0.20141(18) 0.76802(5) 0.56033(10) 0.0233(3) Uani 1 1 d . . . . .
H4A H -0.2761 0.7759 0.5956 0.028 Uiso 1 1 calc R . . . .
H4B H -0.1643 0.7420 0.5632 0.028 Uiso 1 1 calc R . . . .
C5 C 1.0303(2) 0.52865(5) 0.14168(11) 0.0285(4) Uani 1 1 d . . . . .
H5A H 0.9761 0.5189 0.0832 0.043 Uiso 1 1 calc GR . . . .
H5B H 1.0701 0.5067 0.1806 0.043 Uiso 1 1 calc GR . . . .
H5C H 1.1198 0.5452 0.1339 0.043 Uiso 1 1 calc GR . . . .
N6 N 0.61103(15) 0.52555(4) 0.31565(9) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.9209(2) 0.59003(5) 0.19016(12) 0.0323(4) Uani 1 1 d D . . . .
H7A H 0.996(2) 0.6027(6) 0.1697(14) 0.048 Uiso 1 1 d DR . . . .
H7B H 0.849(2) 0.6042(6) 0.2102(14) 0.048 Uiso 1 1 d DR . . . .
N8 N 0.65586(14) 0.68185(4) 0.36745(8) 0.0186(3) Uani 1 1 d . . . . .
C9 C 1.05835(19) 0.65287(5) 0.55756(10) 0.0276(4) Uani 1 1 d . . . . .
H9A H 0.9866 0.6716 0.5728 0.033 Uiso 1 1 calc R . . . .
H9B H 1.1595 0.6491 0.5953 0.033 Uiso 1 1 calc R . . . .
C1 C 1.37650(18) 0.53390(5) 0.03093(10) 0.0229(3) Uani 1 1 d . . . . .
H1A H 1.2895 0.5168 0.0117 0.027 Uiso 1 1 calc R . . . .
H1B H 1.4760 0.5239 0.0612 0.027 Uiso 1 1 calc R . . . .
C3AA C 1.35914(17) 0.57164(4) 0.01554(9) 0.0196(3) Uani 1 1 d . . . . .
C3 C 1.20393(17) 0.58792(4) -0.03193(10) 0.0186(3) Uani 1 1 d . . . . .
C0AA C 0.83236(18) 0.56744(4) -0.12007(10) 0.0225(3) Uani 1 1 d . . . . .
C1AA C 0.70928(18) 0.58788(4) -0.18566(10) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.54494(18) 0.58654(5) -0.19555(11) 0.0253(3) Uani 1 1 d . . . . .
H6 H 0.4946 0.5707 -0.1582 0.030 Uiso 1 1 calc R . . . .
C2AA C 0.45642(18) 0.60949(5) -0.26267(11) 0.0265(3) Uani 1 1 d . . . . .
H2AA H 0.3433 0.6092 -0.2715 0.032 Uiso 1 1 calc R . . . .
C8 C 0.78362(17) 0.61078(4) -0.24079(10) 0.0197(3) Uani 1 1 d . . . . .
C4AA C 0.69652(18) 0.63384(4) -0.30696(10) 0.0229(3) Uani 1 1 d . . . . .
H4AA H 0.7473 0.6498 -0.3440 0.027 Uiso 1 1 calc R . . . .
C10 C 0.53094(19) 0.63271(5) -0.31690(11) 0.0255(3) Uani 1 1 d . . . . .
H10 H 0.4676 0.6482 -0.3618 0.031 Uiso 1 1 calc R . . . .
C11 C 0.95911(17) 0.60513(4) -0.21447(10) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.57623(18) 0.76931(4) 0.22249(10) 0.0213(3) Uani 1 1 d . . . . .
H12 H 0.6828 0.7656 0.2147 0.026 Uiso 1 1 calc R . . . .
C13 C 0.54684(17) 0.77818(4) 0.30720(10) 0.0203(3) Uani 1 1 d . . . . .
H13 H 0.6314 0.7802 0.3576 0.024 Uiso 1 1 calc R . . . .
C14 C 0.39041(17) 0.78385(4) 0.31505(9) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.32350(17) 0.79350(4) 0.39552(9) 0.0183(3) Uani 1 1 d . . . . .
N16 N 0.05246(15) 0.80753(4) 0.41620(8) 0.0195(3) Uani 1 1 d . . . . .
H16 H 0.0387 0.8322 0.4279 0.023 Uiso 1 1 calc R . . . .
C17 C -0.03137(16) 0.77968(4) 0.45013(9) 0.0165(3) Uani 1 1 d . . . . .
C18 C -0.14657(16) 0.79455(4) 0.50453(9) 0.0167(3) Uani 1 1 d . . . . .
C19 C -0.19845(18) 0.83424(5) 0.49748(10) 0.0237(3) Uani 1 1 d . . . . .
H19A H -0.2768 0.8385 0.5358 0.036 Uiso 1 1 calc GR . . . .
H19B H -0.2473 0.8400 0.4352 0.036 Uiso 1 1 calc GR . . . .
H19C H -0.1067 0.8514 0.5166 0.036 Uiso 1 1 calc GR . . . .
C20 C 0.26569(17) 0.78089(4) 0.24155(9) 0.0168(3) Uani 1 1 d . . . . .
C21 C 0.29352(18) 0.77146(4) 0.15768(10) 0.0192(3) Uani 1 1 d . . . . .
H21 H 0.2084 0.7690 0.1077 0.023 Uiso 1 1 calc R . . . .
C22 C 0.45141(18) 0.76577(4) 0.14921(10) 0.0214(3) Uani 1 1 d . . . . .
H22 H 0.4743 0.7593 0.0924 0.026 Uiso 1 1 calc R . . . .
C23 C 0.11307(17) 0.78902(4) 0.27142(9) 0.0175(3) Uani 1 1 d . . . . .
C24 C 0.91541(18) 0.55172(5) 0.18337(10) 0.0226(3) Uani 1 1 d . . . . .
C25 C 0.78785(17) 0.52870(4) 0.21389(10) 0.0203(3) Uani 1 1 d . . . . .
N26 N 0.73058(17) 0.54420(4) 0.28328(9) 0.0278(3) Uani 1 1 d . . . . .
H26 H 0.7698 0.5662 0.3076 0.033 Uiso 1 1 calc R . . . .
C27 C 0.45382(19) 0.53949(5) 0.30266(10) 0.0240(3) Uani 1 1 d . . . . .
C28 C 0.36952(18) 0.51075(4) 0.34975(10) 0.0222(3) Uani 1 1 d . . . . .
C29 C 0.21253(19) 0.51015(5) 0.36030(10) 0.0268(3) Uani 1 1 d . . . . .
H29 H 0.1401 0.5301 0.3359 0.032 Uiso 1 1 calc R . . . .
C30 C 0.1644(2) 0.47941(5) 0.40781(11) 0.0305(4) Uani 1 1 d . . . . .
H30 H 0.0567 0.4780 0.4153 0.037 Uiso 1 1 calc R . . . .
C31 C 0.47624(18) 0.48200(5) 0.38640(10) 0.0219(3) Uani 1 1 d . . . . .
C32 C 0.63494(18) 0.49120(5) 0.36570(10) 0.0234(3) Uani 1 1 d . . . . .
C33 C 0.4298(2) 0.45173(5) 0.43462(10) 0.0259(3) Uani 1 1 d . . . . .
H33 H 0.5033 0.4322 0.4602 0.031 Uiso 1 1 calc R . . . .
C34 C 0.2715(2) 0.45068(5) 0.44464(11) 0.0300(4) Uani 1 1 d . . . . .
H34 H 0.2359 0.4300 0.4772 0.036 Uiso 1 1 calc R . . . .
C35 C 1.1132(2) 0.59875(5) 0.45861(13) 0.0384(4) Uani 1 1 d . . . . .
H35A H 1.2121 0.5961 0.5030 0.058 Uiso 1 1 calc GR . . . .
H35B H 1.1389 0.6037 0.3996 0.058 Uiso 1 1 calc GR . . . .
H35C H 1.0512 0.5747 0.4566 0.058 Uiso 1 1 calc GR . . . .
C36 C 1.01748(18) 0.63197(5) 0.48395(10) 0.0230(3) Uani 1 1 d . . . . .
C37 C 0.85879(17) 0.63790(4) 0.42502(9) 0.0186(3) Uani 1 1 d . . . . .
C38 C 0.52795(18) 0.68229(4) 0.41355(10) 0.0205(3) Uani 1 1 d . . . . .
C39 C 0.38317(18) 0.68185(4) 0.34232(10) 0.0194(3) Uani 1 1 d . . . . .
C40 C 0.22531(19) 0.68596(5) 0.34915(11) 0.0253(3) Uani 1 1 d . . . . .
H40 H 0.1952 0.6901 0.4053 0.030 Uiso 1 1 calc R . . . .
C41 C 0.11221(19) 0.68380(5) 0.27021(12) 0.0283(4) Uani 1 1 d . . . . .
H41 H 0.0023 0.6864 0.2722 0.034 Uiso 1 1 calc R . . . .
C42 C 0.42896(17) 0.67683(4) 0.26019(10) 0.0181(3) Uani 1 1 d . . . . .
C43 C 0.31738(19) 0.67471(4) 0.18149(10) 0.0232(3) Uani 1 1 d . . . . .
H43 H 0.3481 0.6713 0.1253 0.028 Uiso 1 1 calc R . . . .
C44 C 0.15818(19) 0.67783(5) 0.18844(11) 0.0271(3) Uani 1 1 d . . . . .
H44 H 0.0783 0.6758 0.1358 0.032 Uiso 1 1 calc R . . . .
C45 C 0.60539(17) 0.67556(4) 0.27481(9) 0.0181(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8800 . ?
N1 N0AA 1.3813(17) . ?
N1 C3 1.3587(19) . ?
O2 C0AA 1.2032(19) . ?
O3 C11 1.2038(19) . ?
O4 C3 1.2263(18) . ?
O5 C17 1.2254(18) . ?
O6 C15 1.2068(18) . ?
O7 C23 1.2036(18) . ?
O8 C25 1.2264(19) . ?
O9 C27 1.202(2) . ?
O10 C32 1.208(2) . ?
N11 H11 0.8800 . ?
N11 N8 1.3776(17) . ?
N11 C37 1.3548(19) . ?
O12 C38 1.2067(18) . ?
O13 C45 1.2054(18) . ?
O14 C37 1.2287(18) . ?
N0AA C0AA 1.410(2) . ?
N0AA C11 1.4063(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3AA 1.498(2) . ?
N3 C15 1.4005(19) . ?
N3 N16 1.3776(16) . ?
N3 C23 1.4058(18) . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C4 C18 1.389(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C24 1.496(2) . ?
N6 N26 1.3764(18) . ?
N6 C27 1.405(2) . ?
N6 C32 1.401(2) . ?
C7 H7A 0.878(9) . ?
C7 H7B 0.882(9) . ?
C7 C24 1.324(2) . ?
N8 C38 1.4087(19) . ?
N8 C45 1.4107(19) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C9 C36 1.322(2) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C3AA 1.324(2) . ?
C3AA C3 1.493(2) . ?
C0AA C1AA 1.482(2) . ?
C1AA C6 1.385(2) . ?
C1AA C8 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C2AA 1.395(2) . ?
C2AA H2AA 0.9500 . ?
C2AA C10 1.389(2) . ?
C8 C4AA 1.383(2) . ?
C8 C11 1.489(2) . ?
C4AA H4AA 0.9500 . ?
C4AA C10 1.395(2) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.395(2) . ?
C12 C22 1.393(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(2) . ?
C14 C15 1.4864(19) . ?
C14 C20 1.393(2) . ?
N16 H16 0.8800 . ?
N16 C17 1.3578(19) . ?
C17 C18 1.4943(19) . ?
C18 C19 1.435(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.382(2) . ?
C20 C23 1.4887(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(2) . ?
C22 H22 0.9500 . ?
C24 C25 1.493(2) . ?
C25 N26 1.357(2) . ?
N26 H26 0.8800 . ?
C27 C28 1.487(2) . ?
C28 C29 1.382(2) . ?
C28 C31 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C34 1.391(3) . ?
C31 C32 1.485(2) . ?
C31 C33 1.377(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(2) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.500(2) . ?
C36 C37 1.490(2) . ?
C38 C39 1.481(2) . ?
C39 C40 1.381(2) . ?
C39 C42 1.392(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(2) . ?
C41 H41 0.9500 . ?
C41 C44 1.391(2) . ?
C42 C43 1.383(2) . ?
C42 C45 1.482(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(2) . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N0AA N1 H1 120.3 . . ?
C3 N1 H1 120.3 . . ?
C3 N1 N0AA 119.35(12) . . ?
N8 N11 H11 121.0 . . ?
C37 N11 H11 121.0 . . ?
C37 N11 N8 117.98(12) . . ?
N1 N0AA C0AA 123.10(12) . . ?
N1 N0AA C11 123.06(12) . . ?
C11 N0AA C0AA 113.19(12) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3AA C2 H2A 109.5 . . ?
C3AA C2 H2B 109.5 . . ?
C3AA C2 H2C 109.5 . . ?
C15 N3 C23 113.74(11) . . ?
N16 N3 C15 123.38(12) . . ?
N16 N3 C23 122.88(12) . . ?
H4A C4 H4B 120.0 . . ?
C18 C4 H4A 120.0 . . ?
C18 C4 H4B 120.0 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C5 H5A 109.5 . . ?
C24 C5 H5B 109.5 . . ?
C24 C5 H5C 109.5 . . ?
N26 N6 C27 123.10(13) . . ?
N26 N6 C32 123.27(13) . . ?
C32 N6 C27 113.62(13) . . ?
H7A C7 H7B 116.6(19) . . ?
C24 C7 H7A 119.0(14) . . ?
C24 C7 H7B 124.2(14) . . ?
N11 N8 C38 121.07(12) . . ?
N11 N8 C45 123.05(12) . . ?
C38 N8 C45 112.51(12) . . ?
H9A C9 H9B 120.0 . . ?
C36 C9 H9A 120.0 . . ?
C36 C9 H9B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C3AA C1 H1A 120.0 . . ?
C3AA C1 H1B 120.0 . . ?
C1 C3AA C2 123.12(14) . . ?
C1 C3AA C3 120.89(14) . . ?
C3 C3AA C2 115.85(13) . . ?
N1 C3 C3AA 114.83(13) . . ?
O4 C3 N1 122.38(13) . . ?
O4 C3 C3AA 122.79(13) . . ?
O2 C0AA N0AA 125.56(14) . . ?
O2 C0AA C1AA 130.17(14) . . ?
N0AA C0AA C1AA 104.27(12) . . ?
C6 C1AA C0AA 129.15(14) . . ?
C6 C1AA C8 121.66(14) . . ?
C8 C1AA C0AA 109.19(13) . . ?
C1AA C6 H6 121.4 . . ?
C1AA C6 C2AA 117.18(15) . . ?
C2AA C6 H6 121.4 . . ?
C6 C2AA H2AA 119.5 . . ?
C10 C2AA C6 121.06(14) . . ?
C10 C2AA H2AA 119.5 . . ?
C1AA C8 C11 108.47(13) . . ?
C4AA C8 C1AA 121.41(14) . . ?
C4AA C8 C11 130.12(14) . . ?
C8 C4AA H4AA 121.4 . . ?
C8 C4AA C10 117.12(14) . . ?
C10 C4AA H4AA 121.4 . . ?
C2AA C10 C4AA 121.56(14) . . ?
C2AA C10 H10 119.2 . . ?
C4AA C10 H10 119.2 . . ?
O3 C11 N0AA 124.79(14) . . ?
O3 C11 C8 130.70(14) . . ?
N0AA C11 C8 104.51(12) . . ?
C13 C12 H12 119.5 . . ?
C22 C12 H12 119.5 . . ?
C22 C12 C13 120.90(14) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.48(14) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 C15 129.53(13) . . ?
C13 C14 C20 121.65(13) . . ?
C20 C14 C15 108.82(12) . . ?
O6 C15 N3 125.21(13) . . ?
O6 C15 C14 130.36(14) . . ?
N3 C15 C14 104.43(11) . . ?
N3 N16 H16 120.2 . . ?
C17 N16 N3 119.53(12) . . ?
C17 N16 H16 120.2 . . ?
O5 C17 N16 121.52(13) . . ?
O5 C17 C18 123.57(13) . . ?
N16 C17 C18 114.91(12) . . ?
C4 C18 C17 116.72(13) . . ?
C4 C18 C19 122.46(13) . . ?
C19 C18 C17 120.82(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 C23 108.71(12) . . ?
C21 C20 C14 121.24(13) . . ?
C21 C20 C23 130.05(13) . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.41(13) . . ?
C22 C21 H21 121.3 . . ?
C12 C22 C21 121.30(13) . . ?
C12 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O7 C23 N3 125.18(13) . . ?
O7 C23 C20 130.56(13) . . ?
N3 C23 C20 104.26(12) . . ?
C7 C24 C5 123.12(15) . . ?
C7 C24 C25 121.48(15) . . ?
C25 C24 C5 115.35(13) . . ?
O8 C25 C24 122.92(14) . . ?
O8 C25 N26 121.72(14) . . ?
N26 C25 C24 115.34(13) . . ?
N6 N26 H26 120.0 . . ?
C25 N26 N6 119.95(13) . . ?
C25 N26 H26 120.0 . . ?
O9 C27 N6 125.29(15) . . ?
O9 C27 C28 130.59(15) . . ?
N6 C27 C28 104.11(13) . . ?
C29 C28 C27 129.59(15) . . ?
C29 C28 C31 121.34(15) . . ?
C31 C28 C27 109.07(14) . . ?
C28 C29 H29 121.2 . . ?
C28 C29 C30 117.62(15) . . ?
C30 C29 H29 121.2 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C34 120.98(15) . . ?
C34 C30 H30 119.5 . . ?
C28 C31 C32 108.58(14) . . ?
C33 C31 C28 121.31(15) . . ?
C33 C31 C32 130.09(15) . . ?
O10 C32 N6 125.28(15) . . ?
O10 C32 C31 130.11(15) . . ?
N6 C32 C31 104.61(13) . . ?
C31 C33 H33 121.2 . . ?
C31 C33 C34 117.70(15) . . ?
C34 C33 H33 121.2 . . ?
C30 C34 C33 121.04(15) . . ?
C30 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C9 C36 C35 124.46(15) . . ?
C9 C36 C37 119.85(14) . . ?
C37 C36 C35 115.36(14) . . ?
N11 C37 C36 116.05(13) . . ?
O14 C37 N11 121.17(14) . . ?
O14 C37 C36 122.77(14) . . ?
O12 C38 N8 124.43(14) . . ?
O12 C38 C39 130.83(14) . . ?
N8 C38 C39 104.73(12) . . ?
C40 C39 C38 129.43(14) . . ?
C40 C39 C42 121.92(14) . . ?
C42 C39 C38 108.65(13) . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.11(15) . . ?
C41 C40 H40 121.4 . . ?
C40 C41 H41 119.6 . . ?
C44 C41 C40 120.80(15) . . ?
C44 C41 H41 119.6 . . ?
C39 C42 C45 108.84(13) . . ?
C43 C42 C39 121.29(14) . . ?
C43 C42 C45 129.86(14) . . ?
C42 C43 H43 121.6 . . ?
C42 C43 C44 116.90(15) . . ?
C44 C43 H43 121.6 . . ?
C41 C44 H44 119.0 . . ?
C43 C44 C41 121.95(15) . . ?
C43 C44 H44 119.0 . . ?
O13 C45 N8 124.62(13) . . ?
O13 C45 C42 130.77(14) . . ?
N8 C45 C42 104.60(12) . . ?

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
N1 N0AA C0AA O2 -1.9(2) . . . . ?
N1 N0AA C0AA C1AA 177.38(13) . . . . ?
N1 N0AA C11 O3 3.1(2) . . . . ?
N1 N0AA C11 C8 -176.46(13) . . . . ?
O2 C0AA C1AA C6 -5.1(3) . . . . ?
O2 C0AA C1AA C8 174.57(16) . . . . ?
O5 C17 C18 C4 18.4(2) . . . . ?
O5 C17 C18 C19 -160.63(14) . . . . ?
O8 C25 N26 N6 -2.2(2) . . . . ?
O9 C27 C28 C29 -0.1(3) . . . . ?
O9 C27 C28 C31 -179.34(17) . . . . ?
N11 N8 C38 O12 10.8(2) . . . . ?
N11 N8 C38 C39 -168.44(12) . . . . ?
N11 N8 C45 O13 -14.2(2) . . . . ?
N11 N8 C45 C42 166.54(12) . . . . ?
O12 C38 C39 C40 8.2(3) . . . . ?
O12 C38 C39 C42 -172.56(16) . . . . ?
N0AA N1 C3 O4 -1.9(2) . . . . ?
N0AA N1 C3 C3AA 178.33(12) . . . . ?
N0AA C0AA C1AA C6 175.66(15) . . . . ?
N0AA C0AA C1AA C8 -4.71(16) . . . . ?
C2 C3AA C3 N1 147.06(14) . . . . ?
C2 C3AA C3 O4 -32.7(2) . . . . ?
N3 N16 C17 O5 0.5(2) . . . . ?
N3 N16 C17 C18 -178.51(12) . . . . ?
C5 C24 C25 O8 -26.7(2) . . . . ?
C5 C24 C25 N26 151.98(14) . . . . ?
N6 C27 C28 C29 178.76(15) . . . . ?
N6 C27 C28 C31 -0.51(16) . . . . ?
C7 C24 C25 O8 150.81(17) . . . . ?
C7 C24 C25 N26 -30.5(2) . . . . ?
N8 N11 C37 O14 6.7(2) . . . . ?
N8 N11 C37 C36 -171.89(12) . . . . ?
N8 C38 C39 C40 -172.67(15) . . . . ?
N8 C38 C39 C42 6.56(16) . . . . ?
C9 C36 C37 N11 41.2(2) . . . . ?
C9 C36 C37 O14 -137.45(16) . . . . ?
C1 C3AA C3 N1 -37.1(2) . . . . ?
C1 C3AA C3 O4 143.14(15) . . . . ?
C3 N1 N0AA C0AA -90.28(18) . . . . ?
C3 N1 N0AA C11 79.87(18) . . . . ?
C0AA N0AA C11 O3 174.17(14) . . . . ?
C0AA N0AA C11 C8 -5.43(16) . . . . ?
C0AA C1AA C6 C2AA 178.91(15) . . . . ?
C0AA C1AA C8 C4AA -178.41(13) . . . . ?
C0AA C1AA C8 C11 1.61(17) . . . . ?
C1AA C6 C2AA C10 -0.2(2) . . . . ?
C1AA C8 C4AA C10 -0.9(2) . . . . ?
C1AA C8 C11 O3 -177.42(16) . . . . ?
C1AA C8 C11 N0AA 2.15(16) . . . . ?
C6 C1AA C8 C4AA 1.2(2) . . . . ?
C6 C1AA C8 C11 -178.73(14) . . . . ?
C6 C2AA C10 C4AA 0.5(2) . . . . ?
C8 C1AA C6 C2AA -0.7(2) . . . . ?
C8 C4AA C10 C2AA 0.1(2) . . . . ?
C4AA C8 C11 O3 2.6(3) . . . . ?
C4AA C8 C11 N0AA -177.83(15) . . . . ?
C11 N0AA C0AA O2 -172.97(15) . . . . ?
C11 N0AA C0AA C1AA 6.35(16) . . . . ?
C11 C8 C4AA C10 179.05(15) . . . . ?
C12 C13 C14 C15 179.98(14) . . . . ?
C12 C13 C14 C20 0.0(2) . . . . ?
C13 C12 C22 C21 0.9(2) . . . . ?
C13 C14 C15 O6 -1.9(3) . . . . ?
C13 C14 C15 N3 178.22(14) . . . . ?
C13 C14 C20 C21 1.1(2) . . . . ?
C13 C14 C20 C23 -179.30(13) . . . . ?
C14 C20 C21 C22 -1.2(2) . . . . ?
C14 C20 C23 O7 -178.87(15) . . . . ?
C14 C20 C23 N3 0.63(15) . . . . ?
C15 N3 N16 C17 -98.15(16) . . . . ?
C15 N3 C23 O7 177.63(14) . . . . ?
C15 N3 C23 C20 -1.91(16) . . . . ?
C15 C14 C20 C21 -178.88(13) . . . . ?
C15 C14 C20 C23 0.74(16) . . . . ?
N16 N3 C15 O6 3.3(2) . . . . ?
N16 N3 C15 C14 -176.88(12) . . . . ?
N16 N3 C23 O7 -3.1(2) . . . . ?
N16 N3 C23 C20 177.32(12) . . . . ?
N16 C17 C18 C4 -162.61(13) . . . . ?
N16 C17 C18 C19 18.33(19) . . . . ?
C20 C14 C15 O6 178.02(15) . . . . ?
C20 C14 C15 N3 -1.82(15) . . . . ?
C20 C21 C22 C12 0.2(2) . . . . ?
C21 C20 C23 O7 0.7(3) . . . . ?
C21 C20 C23 N3 -179.79(15) . . . . ?
C22 C12 C13 C14 -1.0(2) . . . . ?
C23 N3 C15 O6 -177.51(14) . . . . ?
C23 N3 C15 C14 2.34(16) . . . . ?
C23 N3 N16 C17 82.69(17) . . . . ?
C23 C20 C21 C22 179.29(14) . . . . ?
C24 C25 N26 N6 179.04(13) . . . . ?
N26 N6 C27 O9 -0.2(2) . . . . ?
N26 N6 C27 C28 -179.13(13) . . . . ?
N26 N6 C32 O10 0.1(2) . . . . ?
N26 N6 C32 C31 179.59(13) . . . . ?
C27 N6 N26 C25 -108.56(17) . . . . ?
C27 N6 C32 O10 -179.07(15) . . . . ?
C27 N6 C32 C31 0.44(17) . . . . ?
C27 C28 C29 C30 179.84(15) . . . . ?
C27 C28 C31 C32 0.79(17) . . . . ?
C27 C28 C31 C33 179.44(14) . . . . ?
C28 C29 C30 C34 1.1(2) . . . . ?
C28 C31 C32 O10 178.72(16) . . . . ?
C28 C31 C32 N6 -0.75(16) . . . . ?
C28 C31 C33 C34 0.7(2) . . . . ?
C29 C28 C31 C32 -178.55(14) . . . . ?
C29 C28 C31 C33 0.1(2) . . . . ?
C29 C30 C34 C33 -0.4(3) . . . . ?
C31 C28 C29 C30 -1.0(2) . . . . ?
C31 C33 C34 C30 -0.5(2) . . . . ?
C32 N6 N26 C25 72.4(2) . . . . ?
C32 N6 C27 O9 178.93(15) . . . . ?
C32 N6 C27 C28 0.02(17) . . . . ?
C32 C31 C33 C34 178.98(15) . . . . ?
C33 C31 C32 O10 0.2(3) . . . . ?
C33 C31 C32 N6 -179.24(15) . . . . ?
C35 C36 C37 N11 -145.18(15) . . . . ?
C35 C36 C37 O14 36.2(2) . . . . ?
C37 N11 N8 C38 85.64(17) . . . . ?
C37 N11 N8 C45 -72.09(18) . . . . ?
C38 N8 C45 O13 -173.64(14) . . . . ?
C38 N8 C45 C42 7.11(16) . . . . ?
C38 C39 C40 C41 -179.11(15) . . . . ?
C38 C39 C42 C43 179.00(14) . . . . ?
C38 C39 C42 C45 -2.46(16) . . . . ?
C39 C40 C41 C44 -0.2(2) . . . . ?
C39 C42 C43 C44 0.0(2) . . . . ?
C39 C42 C45 O13 178.21(15) . . . . ?
C39 C42 C45 N8 -2.61(15) . . . . ?
C40 C39 C42 C43 -1.7(2) . . . . ?
C40 C39 C42 C45 176.84(14) . . . . ?
C40 C41 C44 C43 -1.5(2) . . . . ?
C42 C39 C40 C41 1.7(2) . . . . ?
C42 C43 C44 C41 1.6(2) . . . . ?
C43 C42 C45 O13 -3.4(3) . . . . ?
C43 C42 C45 N8 175.77(15) . . . . ?
C45 N8 C38 O12 170.64(14) . . . . ?
C45 N8 C38 C39 -8.56(16) . . . . ?
C45 C42 C43 C44 -178.21(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_compd_1
_database_code_depnum_ccdc_archive 'CCDC 1504566'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_audit_creation_date             2016-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 N2 O4'
_chemical_formula_sum            'C16 H14 N2 O4'
_chemical_formula_weight         298.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   32.0290(13)
_cell_length_b                   11.6208(5)
_cell_length_c                   16.5874(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.875(2)
_cell_angle_gamma                90
_cell_volume                     5993.7(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.671
_cell_measurement_theta_min      2.842
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.9215.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.741
_diffrn_reflns_theta_max         66.741
_diffrn_reflns_theta_min         1.421
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9800
_reflns_number_total             10593
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+7.5792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9), C22(H22), C23(H23), C27(H27), C28(H28),
 C38(H38), C39(H39), C43(H43), C44(H44), C54(H54), C55(H55), C59(H59), C60(H60)
2.b X=CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C31(H31A,H31B), C33(H33A,
 H33B), C48(H48A,H48B), C49(H49A,H49B), C63(H63A,H63B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.33140(6) 0.42401(15) -0.29369(13) 0.0422(5) Uani 1 1 d . . . . .
O2 O -0.32825(6) 0.15649(17) -0.17486(12) 0.0411(5) Uani 1 1 d . . . . .
O3 O -0.22364(7) 0.30830(16) -0.28565(12) 0.0429(5) Uani 1 1 d . . . . .
O4 O -0.28914(6) 0.06761(15) -0.35776(11) 0.0386(4) Uani 1 1 d . . . . .
O5 O -0.26499(5) -0.13720(15) -0.06934(10) 0.0311(4) Uani 1 1 d . . . . .
O6 O -0.15966(5) -0.06165(13) 0.02210(10) 0.0293(4) Uani 1 1 d . . . . .
O7 O -0.21282(6) -0.41880(14) -0.05994(12) 0.0373(4) Uani 1 1 d . . . . .
O8 O -0.17699(5) -0.31384(16) 0.15135(11) 0.0372(4) Uani 1 1 d . . . . .
O9 O -0.00995(5) 0.14303(15) 0.18349(11) 0.0356(4) Uani 1 1 d . . . . .
O10 O 0.00627(5) 0.42795(13) 0.08707(10) 0.0277(4) Uani 1 1 d . . . . .
O11 O -0.05302(6) 0.08555(15) -0.01851(11) 0.0396(4) Uani 1 1 d . . . . .
O12 O -0.10254(6) 0.38436(17) 0.01388(11) 0.0403(4) Uani 1 1 d . . . . .
O13 O -0.49565(5) 0.85805(15) 0.19995(11) 0.0344(4) Uani 1 1 d . . . . .
O14 O -0.45335(6) 0.91990(14) 0.02610(11) 0.0337(4) Uani 1 1 d . . . . .
O15 O -0.51180(5) 0.57509(14) 0.07397(10) 0.0306(4) Uani 1 1 d . . . . .
O16 O -0.40413(5) 0.64073(15) 0.09263(10) 0.0316(4) Uani 1 1 d . . . . .
N1 N -0.30556(7) 0.24175(17) -0.30723(13) 0.0336(5) Uani 1 1 d . . . . .
N2 N -0.27650(6) 0.23416(17) -0.23131(12) 0.0275(4) Uani 1 1 d . . . . .
N3 N -0.22177(6) -0.22813(16) 0.04063(11) 0.0234(4) Uani 1 1 d . . . . .
N4 N -0.19095(6) -0.24073(16) -0.00431(12) 0.0251(4) Uani 1 1 d . . . . .
N5 N -0.05686(6) 0.26208(17) 0.09846(12) 0.0286(4) Uani 1 1 d . . . . .
N6 N -0.03084(7) 0.26039(17) 0.04309(13) 0.0316(5) Uani 1 1 d . . . . .
N7 N -0.45081(6) 0.74470(16) 0.14696(11) 0.0252(4) Uani 1 1 d . . . . .
N8 N -0.47862(6) 0.75024(16) 0.06936(12) 0.0259(4) Uani 1 1 d . . . . .
C1 C -0.39216(11) 0.2080(4) -0.56888(18) 0.0602(10) Uani 1 1 d . . . . .
H1 H -0.4051 0.1745 -0.6211 0.072 Uiso 1 1 calc R . . . .
C2 C -0.36066(10) 0.1479(3) -0.51357(16) 0.0464(7) Uani 1 1 d . . . . .
H2 H -0.3516 0.0739 -0.5269 0.056 Uiso 1 1 calc R . . . .
C3 C -0.34286(8) 0.1993(2) -0.43823(15) 0.0312(5) Uani 1 1 d . . . . .
C4 C -0.30971(8) 0.1550(2) -0.36716(15) 0.0288(5) Uani 1 1 d . . . . .
C5 C -0.23275(8) 0.2486(2) -0.23277(14) 0.0281(5) Uani 1 1 d . . . . .
C6 C -0.20111(8) 0.1793(2) -0.17282(15) 0.0333(6) Uani 1 1 d . . . . .
C7 C -0.15873(10) 0.2360(4) -0.1373(2) 0.0703(11) Uani 1 1 d . . . . .
H7A H -0.1389 0.1802 -0.1041 0.105 Uiso 1 1 calc GR . . . .
H7B H -0.1628 0.3007 -0.1020 0.105 Uiso 1 1 calc GR . . . .
H7C H -0.1467 0.2644 -0.1826 0.105 Uiso 1 1 calc GR . . . .
C8 C -0.40522(9) 0.3156(4) -0.5499(2) 0.0612(11) Uani 1 1 d . . . . .
H8 H -0.4269 0.3547 -0.5896 0.073 Uiso 1 1 calc R . . . .
C9 C -0.38733(8) 0.3686(3) -0.47393(19) 0.0453(7) Uani 1 1 d . . . . .
H9 H -0.3963 0.4426 -0.4607 0.054 Uiso 1 1 calc R . . . .
C10 C -0.35575(7) 0.3075(2) -0.41878(16) 0.0312(5) Uani 1 1 d . . . . .
C11 C -0.33121(7) 0.3386(2) -0.33397(16) 0.0305(5) Uani 1 1 d . . . . .
C12 C -0.29330(7) 0.20125(19) -0.16296(15) 0.0277(5) Uani 1 1 d . . . . .
C13 C -0.26749(8) 0.2352(2) -0.07930(15) 0.0284(5) Uani 1 1 d . . . . .
C14 C -0.26350(9) 0.1471(2) -0.01225(16) 0.0382(6) Uani 1 1 d . . . . .
H14A H -0.2508 0.1825 0.0416 0.057 Uiso 1 1 calc GR . . . .
H14B H -0.2450 0.0840 -0.0223 0.057 Uiso 1 1 calc GR . . . .
H14C H -0.2921 0.1168 -0.0122 0.057 Uiso 1 1 calc GR . . . .
C15 C -0.25356(9) 0.3425(2) -0.06767(16) 0.0384(6) Uani 1 1 d . . . . .
H15A H -0.2601 0.3960 -0.1122 0.046 Uiso 1 1 calc R . . . .
H15B H -0.2370 0.3661 -0.0148 0.046 Uiso 1 1 calc R . . . .
C16 C -0.20946(9) 0.0698(2) -0.16191(17) 0.0407(6) Uani 1 1 d . . . . .
H16A H -0.2356 0.0366 -0.1925 0.049 Uiso 1 1 calc R . . . .
H16B H -0.1894 0.0244 -0.1235 0.049 Uiso 1 1 calc R . . . .
C17 C -0.30458(7) -0.3364(2) 0.04252(15) 0.0284(5) Uani 1 1 d . . . . .
H17A H -0.2831 -0.3900 0.0368 0.034 Uiso 1 1 calc R . . . .
H17B H -0.3288 -0.3616 0.0616 0.034 Uiso 1 1 calc R . . . .
C18 C -0.30087(7) -0.22694(19) 0.02394(13) 0.0236(5) Uani 1 1 d . . . . .
C19 C -0.26265(7) -0.18983(18) -0.00578(13) 0.0224(4) Uani 1 1 d . . . . .
C20 C -0.18944(7) -0.33694(19) -0.05441(14) 0.0255(5) Uani 1 1 d . . . . .
C21 C -0.15479(7) -0.3095(2) -0.09660(14) 0.0248(5) Uani 1 1 d . . . . .
C22 C -0.13854(8) -0.3759(2) -0.15060(15) 0.0331(5) Uani 1 1 d . . . . .
H22 H -0.1492 -0.4510 -0.1661 0.040 Uiso 1 1 calc R . . . .
C23 C -0.10568(9) -0.3280(2) -0.18148(16) 0.0381(6) Uani 1 1 d . . . . .
H23 H -0.0934 -0.3718 -0.2184 0.046 Uiso 1 1 calc R . . . .
C24 C -0.33507(8) -0.1377(2) 0.02122(16) 0.0329(5) Uani 1 1 d . . . . .
H24A H -0.3613 -0.1748 0.0292 0.049 Uiso 1 1 calc GR . . . .
H24B H -0.3413 -0.0988 -0.0328 0.049 Uiso 1 1 calc GR . . . .
H24C H -0.3250 -0.0812 0.0655 0.049 Uiso 1 1 calc GR . . . .
C25 C -0.16242(7) -0.15299(18) -0.01326(13) 0.0219(4) Uani 1 1 d . . . . .
C26 C -0.13920(7) -0.19977(19) -0.07325(13) 0.0224(4) Uani 1 1 d . . . . .
C27 C -0.09043(8) -0.2180(2) -0.15972(15) 0.0347(6) Uani 1 1 d . . . . .
H27 H -0.0684 -0.1873 -0.1828 0.042 Uiso 1 1 calc R . . . .
C28 C -0.10687(7) -0.1517(2) -0.10445(14) 0.0271(5) Uani 1 1 d . . . . .
H28 H -0.0963 -0.0765 -0.0889 0.033 Uiso 1 1 calc R . . . .
C29 C -0.20845(7) -0.25499(19) 0.12619(14) 0.0252(5) Uani 1 1 d . . . . .
C30 C -0.23294(7) -0.1999(2) 0.18151(14) 0.0270(5) Uani 1 1 d . . . . .
C31 C -0.23979(8) -0.0874(2) 0.17673(15) 0.0339(5) Uani 1 1 d . . . . .
H31A H -0.2291 -0.0426 0.1382 0.041 Uiso 1 1 calc R . . . .
H31B H -0.2554 -0.0515 0.2118 0.041 Uiso 1 1 calc R . . . .
C32 C -0.24324(9) -0.2775(3) 0.24626(16) 0.0402(6) Uani 1 1 d . . . . .
H32A H -0.2564 -0.2324 0.2836 0.060 Uiso 1 1 calc GR . . . .
H32B H -0.2167 -0.3134 0.2783 0.060 Uiso 1 1 calc GR . . . .
H32C H -0.2633 -0.3374 0.2193 0.060 Uiso 1 1 calc GR . . . .
C33 C -0.07429(11) 0.4235(3) 0.22227(19) 0.0495(7) Uani 1 1 d . . . . .
H33A H -0.0447 0.4189 0.2224 0.059 Uiso 1 1 calc R . . . .
H33B H -0.0827 0.4531 0.2693 0.059 Uiso 1 1 calc R . . . .
C34 C -0.10411(9) 0.3883(2) 0.15582(18) 0.0404(6) Uani 1 1 d . . . . .
C35 C -0.09079(9) 0.3416(2) 0.08132(16) 0.0330(5) Uani 1 1 d . . . . .
C36 C 0.00082(7) 0.34467(19) 0.04302(14) 0.0241(5) Uani 1 1 d . . . . .
C37 C 0.02320(7) 0.3027(2) -0.01986(14) 0.0255(5) Uani 1 1 d . . . . .
C38 C 0.05639(8) 0.3524(2) -0.04794(15) 0.0318(5) Uani 1 1 d . . . . .
H38 H 0.0675 0.4260 -0.0291 0.038 Uiso 1 1 calc R . . . .
C39 C 0.07274(9) 0.2899(3) -0.10496(17) 0.0430(7) Uani 1 1 d . . . . .
H39 H 0.0954 0.3215 -0.1259 0.052 Uiso 1 1 calc R . . . .
C40 C -0.06611(8) 0.1388(2) 0.29956(16) 0.0367(6) Uani 1 1 d . . . . .
H40A H -0.0889 0.1020 0.3206 0.055 Uiso 1 1 calc GR . . . .
H40B H -0.0610 0.2166 0.3226 0.055 Uiso 1 1 calc GR . . . .
H40C H -0.0396 0.0934 0.3162 0.055 Uiso 1 1 calc GR . . . .
C41 C -0.07963(8) 0.1455(2) 0.20640(17) 0.0357(6) Uani 1 1 d . . . . .
C42 C -0.04452(8) 0.1862(2) 0.16718(15) 0.0323(5) Uani 1 1 d . . . . .
C43 C 0.05652(11) 0.1821(3) -0.13177(17) 0.0477(8) Uani 1 1 d . . . . .
H43 H 0.0689 0.1406 -0.1696 0.057 Uiso 1 1 calc R . . . .
C44 C 0.02282(10) 0.1334(2) -0.10489(15) 0.0388(6) Uani 1 1 d . . . . .
H44 H 0.0115 0.0601 -0.1242 0.047 Uiso 1 1 calc R . . . .
C45 C 0.00624(8) 0.1962(2) -0.04859(14) 0.0287(5) Uani 1 1 d . . . . .
C46 C -0.02921(8) 0.1672(2) -0.00969(14) 0.0296(5) Uani 1 1 d . . . . .
C47 C -0.15334(10) 0.4019(3) 0.1408(2) 0.0503(8) Uani 1 1 d . . . . .
H47A H -0.1669 0.3257 0.1344 0.076 Uiso 1 1 calc GR . . . .
H47B H -0.1642 0.4471 0.0903 0.076 Uiso 1 1 calc GR . . . .
H47C H -0.1601 0.4414 0.1883 0.076 Uiso 1 1 calc GR . . . .
C48 C -0.11784(9) 0.1146(2) 0.15884(19) 0.0428(6) Uani 1 1 d . . . . .
H48A H -0.1395 0.0852 0.1837 0.051 Uiso 1 1 calc R . . . .
H48B H -0.1234 0.1220 0.1002 0.051 Uiso 1 1 calc R . . . .
C49 C -0.38805(9) 0.8933(2) 0.25756(18) 0.0411(6) Uani 1 1 d . . . . .
H49A H -0.3866 0.8971 0.2011 0.049 Uiso 1 1 calc R . . . .
H49B H -0.3642 0.9174 0.3002 0.049 Uiso 1 1 calc R . . . .
C50 C -0.42358(8) 0.8543(2) 0.27707(16) 0.0343(6) Uani 1 1 d . . . . .
C51 C -0.46077(8) 0.8169(2) 0.20883(14) 0.0293(5) Uani 1 1 d . . . . .
C52 C -0.47726(7) 0.83839(19) 0.01250(14) 0.0249(5) Uani 1 1 d . . . . .
C53 C -0.51028(7) 0.8054(2) -0.06234(14) 0.0255(5) Uani 1 1 d . . . . .
C54 C -0.52424(9) 0.8653(2) -0.13621(15) 0.0356(6) Uani 1 1 d . . . . .
H54 H -0.5127 0.9384 -0.1446 0.043 Uiso 1 1 calc R . . . .
C55 C -0.55593(10) 0.8134(3) -0.19726(16) 0.0458(7) Uani 1 1 d . . . . .
H55 H -0.5665 0.8523 -0.2484 0.055 Uiso 1 1 calc R . . . .
C56 C -0.43104(9) 0.8518(2) 0.36303(15) 0.0376(6) Uani 1 1 d . . . . .
H56A H -0.4069 0.8890 0.4018 0.056 Uiso 1 1 calc GR . . . .
H56B H -0.4334 0.7718 0.3801 0.056 Uiso 1 1 calc GR . . . .
H56C H -0.4577 0.8931 0.3634 0.056 Uiso 1 1 calc GR . . . .
C57 C -0.52711(7) 0.6988(2) -0.04944(14) 0.0251(5) Uani 1 1 d . . . . .
C58 C -0.50702(7) 0.66010(19) 0.03626(14) 0.0239(5) Uani 1 1 d . . . . .
C59 C -0.55814(8) 0.6464(2) -0.11073(16) 0.0325(5) Uani 1 1 d . . . . .
H59 H -0.5693 0.5727 -0.1025 0.039 Uiso 1 1 calc R . . . .
C60 C -0.57247(9) 0.7062(3) -0.18547(16) 0.0423(7) Uani 1 1 d . . . . .
H60 H -0.5939 0.6728 -0.2288 0.051 Uiso 1 1 calc R . . . .
C61 C -0.41523(7) 0.6717(2) 0.15379(14) 0.0279(5) Uani 1 1 d . . . . .
C62 C -0.39792(9) 0.6198(2) 0.23819(16) 0.0352(6) Uani 1 1 d . . . . .
C63 C -0.42505(10) 0.5743(2) 0.27945(18) 0.0446(7) Uani 1 1 d . . . . .
H63A H -0.4551 0.5749 0.2554 0.054 Uiso 1 1 calc R . . . .
H63B H -0.4143 0.5414 0.3328 0.054 Uiso 1 1 calc R . . . .
C64 C -0.34951(8) 0.6118(2) 0.26269(17) 0.0394(6) Uani 1 1 d . . . . .
H64A H -0.3393 0.5712 0.2192 0.059 Uiso 1 1 calc GR . . . .
H64B H -0.3406 0.5695 0.3151 0.059 Uiso 1 1 calc GR . . . .
H64C H -0.3372 0.6894 0.2696 0.059 Uiso 1 1 calc GR . . . .


_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 C11 1.197(3) . ?
O2 C12 1.207(3) . ?
O3 C5 1.208(3) . ?
O4 C4 1.200(3) . ?
O5 C19 1.206(3) . ?
O6 C25 1.206(3) . ?
O7 C20 1.201(3) . ?
O8 C29 1.206(3) . ?
O9 C42 1.186(3) . ?
O10 C36 1.200(3) . ?
O11 C46 1.204(3) . ?
O12 C35 1.199(3) . ?
O13 C51 1.191(3) . ?
O14 C52 1.205(3) . ?
O15 C58 1.199(3) . ?
O16 C61 1.208(3) . ?
N1 N2 1.377(3) . ?
N1 C4 1.400(3) . ?
N1 C11 1.402(3) . ?
N2 C5 1.417(3) . ?
N2 C12 1.419(3) . ?
N3 N4 1.380(3) . ?
N3 C19 1.422(3) . ?
N3 C29 1.415(3) . ?
N4 C20 1.401(3) . ?
N4 C25 1.401(3) . ?
N5 N6 1.380(3) . ?
N5 C35 1.402(3) . ?
N5 C42 1.420(3) . ?
N6 C36 1.410(3) . ?
N6 C46 1.401(3) . ?
N7 N8 1.380(3) . ?
N7 C51 1.420(3) . ?
N7 C61 1.403(3) . ?
N8 C52 1.400(3) . ?
N8 C58 1.409(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C1 C8 1.379(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 C4 1.477(3) . ?
C3 C10 1.385(4) . ?
C5 C6 1.477(3) . ?
C6 C7 1.497(4) . ?
C6 C16 1.322(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.397(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 C11 1.482(4) . ?
C12 C13 1.488(3) . ?
C13 C14 1.495(3) . ?
C13 C15 1.323(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C17 C18 1.321(3) . ?
C18 C19 1.489(3) . ?
C18 C24 1.501(3) . ?
C20 C21 1.482(3) . ?
C21 C22 1.375(3) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C23 H23 0.9500 . ?
C23 C27 1.385(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.481(3) . ?
C26 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.488(3) . ?
C30 C31 1.325(4) . ?
C30 C32 1.499(3) . ?
C31 H31A 0.9500 . ?
C31 H31B 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9500 . ?
C33 H33B 0.9500 . ?
C33 C34 1.338(4) . ?
C34 C35 1.503(4) . ?
C34 C47 1.544(4) . ?
C36 C37 1.482(3) . ?
C37 C38 1.385(3) . ?
C37 C45 1.390(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 H39 0.9500 . ?
C39 C43 1.388(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.504(4) . ?
C41 C42 1.504(4) . ?
C41 C48 1.336(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 C46 1.473(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9500 . ?
C48 H48B 0.9500 . ?
C49 H49A 0.9500 . ?
C49 H49B 0.9500 . ?
C49 C50 1.335(4) . ?
C50 C51 1.497(3) . ?
C50 C56 1.501(3) . ?
C52 C53 1.476(3) . ?
C53 C54 1.387(3) . ?
C53 C57 1.388(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(4) . ?
C55 H55 0.9500 . ?
C55 C60 1.385(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.483(3) . ?
C57 C59 1.381(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.503(3) . ?
C62 C63 1.337(4) . ?
C62 C64 1.508(4) . ?
C63 H63A 0.9500 . ?
C63 H63B 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N2 N1 C4 122.11(19) . . ?
N2 N1 C11 123.84(19) . . ?
C4 N1 C11 113.9(2) . . ?
N1 N2 C5 115.52(19) . . ?
N1 N2 C12 116.44(19) . . ?
C5 N2 C12 127.68(19) . . ?
N4 N3 C19 115.21(17) . . ?
N4 N3 C29 115.82(18) . . ?
C29 N3 C19 128.96(18) . . ?
N3 N4 C20 122.42(18) . . ?
N3 N4 C25 123.33(18) . . ?
C25 N4 C20 113.69(18) . . ?
N6 N5 C35 115.9(2) . . ?
N6 N5 C42 115.4(2) . . ?
C35 N5 C42 128.67(19) . . ?
N5 N6 C36 122.67(19) . . ?
N5 N6 C46 123.07(19) . . ?
C46 N6 C36 113.68(19) . . ?
N8 N7 C51 116.09(18) . . ?
N8 N7 C61 115.70(18) . . ?
C61 N7 C51 128.15(19) . . ?
N7 N8 C52 123.02(18) . . ?
N7 N8 C58 122.72(18) . . ?
C52 N8 C58 113.75(18) . . ?
C2 C1 H1 119.3 . . ?
C8 C1 H1 119.3 . . ?
C8 C1 C2 121.4(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 C4 129.3(3) . . ?
C2 C3 C10 121.5(3) . . ?
C10 C3 C4 109.1(2) . . ?
O4 C4 N1 124.2(2) . . ?
O4 C4 C3 131.7(2) . . ?
N1 C4 C3 104.1(2) . . ?
O3 C5 N2 119.5(2) . . ?
O3 C5 C6 123.8(2) . . ?
N2 C5 C6 116.5(2) . . ?
C5 C6 C7 115.9(3) . . ?
C16 C6 C5 119.2(2) . . ?
C16 C6 C7 124.4(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8 119.2 . . ?
C1 C8 C9 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.7 . . ?
C10 C9 C8 116.5(3) . . ?
C10 C9 H9 121.7 . . ?
C3 C10 C9 121.5(3) . . ?
C3 C10 C11 108.8(2) . . ?
C9 C10 C11 129.7(3) . . ?
O1 C11 N1 124.8(2) . . ?
O1 C11 C10 131.3(2) . . ?
N1 C11 C10 104.0(2) . . ?
O2 C12 N2 120.0(2) . . ?
O2 C12 C13 123.6(2) . . ?
N2 C12 C13 116.19(19) . . ?
C12 C13 C14 116.2(2) . . ?
C15 C13 C12 118.6(2) . . ?
C15 C13 C14 124.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 120.0 . . ?
C13 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C6 C16 H16A 120.0 . . ?
C6 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C18 C17 H17B 120.0 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 C24 124.5(2) . . ?
C19 C18 C24 116.22(19) . . ?
O5 C19 N3 119.2(2) . . ?
O5 C19 C18 123.6(2) . . ?
N3 C19 C18 116.98(18) . . ?
O7 C20 N4 124.6(2) . . ?
O7 C20 C21 131.2(2) . . ?
N4 C20 C21 104.19(18) . . ?
C22 C21 C20 129.1(2) . . ?
C22 C21 C26 122.0(2) . . ?
C26 C21 C20 108.98(19) . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 116.9(2) . . ?
C23 C22 H22 121.5 . . ?
C22 C23 H23 119.2 . . ?
C27 C23 C22 121.6(2) . . ?
C27 C23 H23 119.2 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 N4 124.3(2) . . ?
O6 C25 C26 131.3(2) . . ?
N4 C25 C26 104.46(18) . . ?
C21 C26 C25 108.61(19) . . ?
C28 C26 C21 121.2(2) . . ?
C28 C26 C25 130.2(2) . . ?
C23 C27 H27 119.4 . . ?
C23 C27 C28 121.1(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C28 C27 117.2(2) . . ?
C26 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
O8 C29 N3 119.9(2) . . ?
O8 C29 C30 123.4(2) . . ?
N3 C29 C30 116.54(19) . . ?
C29 C30 C32 115.0(2) . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 C32 125.1(2) . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C34 C33 H33B 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 C47 127.0(3) . . ?
C35 C34 C47 112.6(2) . . ?
O12 C35 N5 121.1(2) . . ?
O12 C35 C34 122.0(2) . . ?
N5 C35 C34 115.5(2) . . ?
O10 C36 N6 124.0(2) . . ?
O10 C36 C37 132.0(2) . . ?
N6 C36 C37 103.98(19) . . ?
C38 C37 C36 129.8(2) . . ?
C38 C37 C45 121.6(2) . . ?
C45 C37 C36 108.6(2) . . ?
C37 C38 H38 121.4 . . ?
C37 C38 C39 117.1(3) . . ?
C39 C38 H38 121.4 . . ?
C38 C39 H39 119.5 . . ?
C43 C39 C38 121.1(3) . . ?
C43 C39 H39 119.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C40 C41 C42 113.6(2) . . ?
C48 C41 C40 126.2(3) . . ?
C48 C41 C42 120.2(3) . . ?
O9 C42 N5 120.7(2) . . ?
O9 C42 C41 121.5(2) . . ?
N5 C42 C41 116.7(2) . . ?
C39 C43 H43 119.1 . . ?
C44 C43 C39 121.8(2) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 121.4 . . ?
C43 C44 C45 117.1(3) . . ?
C45 C44 H44 121.4 . . ?
C37 C45 C46 109.4(2) . . ?
C44 C45 C37 121.2(2) . . ?
C44 C45 C46 129.3(2) . . ?
O11 C46 N6 124.6(2) . . ?
O11 C46 C45 131.2(2) . . ?
N6 C46 C45 104.19(19) . . ?
C34 C47 H47A 109.5 . . ?
C34 C47 H47B 109.5 . . ?
C34 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 120.0 . . ?
C41 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
H49A C49 H49B 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C50 C49 H49B 120.0 . . ?
C49 C50 C51 119.0(2) . . ?
C49 C50 C56 125.2(2) . . ?
C51 C50 C56 115.7(2) . . ?
O13 C51 N7 121.0(2) . . ?
O13 C51 C50 122.0(2) . . ?
N7 C51 C50 116.2(2) . . ?
O14 C52 N8 124.8(2) . . ?
O14 C52 C53 131.1(2) . . ?
N8 C52 C53 104.17(19) . . ?
C54 C53 C52 128.8(2) . . ?
C54 C53 C57 122.0(2) . . ?
C57 C53 C52 109.19(19) . . ?
C53 C54 H54 121.6 . . ?
C53 C54 C55 116.8(3) . . ?
C55 C54 H54 121.6 . . ?
C54 C55 H55 119.2 . . ?
C60 C55 C54 121.7(2) . . ?
C60 C55 H55 119.2 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 C58 108.86(19) . . ?
C59 C57 C53 121.2(2) . . ?
C59 C57 C58 129.9(2) . . ?
O15 C58 N8 124.1(2) . . ?
O15 C58 C57 132.1(2) . . ?
N8 C58 C57 103.84(19) . . ?
C57 C59 H59 121.4 . . ?
C57 C59 C60 117.3(3) . . ?
C60 C59 H59 121.4 . . ?
C55 C60 C59 121.1(2) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
O16 C61 N7 120.6(2) . . ?
O16 C61 C62 123.1(2) . . ?
N7 C61 C62 115.4(2) . . ?
C61 C62 C64 113.7(2) . . ?
C63 C62 C61 119.7(2) . . ?
C63 C62 C64 126.1(3) . . ?
C62 C63 H63A 120.0 . . ?
C62 C63 H63B 120.0 . . ?
H63A C63 H63B 120.0 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
O2 C12 C13 C14 47.3(3) . . . . ?
O2 C12 C13 C15 -126.2(3) . . . . ?
O3 C5 C6 C7 41.1(4) . . . . ?
O3 C5 C6 C16 -130.7(3) . . . . ?
O6 C25 C26 C21 -179.2(2) . . . . ?
O6 C25 C26 C28 1.4(4) . . . . ?
O7 C20 C21 C22 -4.4(4) . . . . ?
O7 C20 C21 C26 175.7(3) . . . . ?
O8 C29 C30 C31 125.5(3) . . . . ?
O8 C29 C30 C32 -47.3(3) . . . . ?
O10 C36 C37 C38 -3.0(4) . . . . ?
O10 C36 C37 C45 175.3(2) . . . . ?
O14 C52 C53 C54 -4.4(4) . . . . ?
O14 C52 C53 C57 175.5(2) . . . . ?
O16 C61 C62 C63 -123.3(3) . . . . ?
O16 C61 C62 C64 49.2(3) . . . . ?
N1 N2 C5 O3 29.3(3) . . . . ?
N1 N2 C5 C6 -145.1(2) . . . . ?
N1 N2 C12 O2 17.1(3) . . . . ?
N1 N2 C12 C13 -157.3(2) . . . . ?
N2 N1 C4 O4 0.8(4) . . . . ?
N2 N1 C4 C3 -178.4(2) . . . . ?
N2 N1 C11 O1 -1.5(4) . . . . ?
N2 N1 C11 C10 178.5(2) . . . . ?
N2 C5 C6 C7 -144.8(3) . . . . ?
N2 C5 C6 C16 43.4(3) . . . . ?
N2 C12 C13 C14 -138.5(2) . . . . ?
N2 C12 C13 C15 47.9(3) . . . . ?
N3 N4 C20 O7 -3.9(4) . . . . ?
N3 N4 C20 C21 174.60(19) . . . . ?
N3 N4 C25 O6 5.9(3) . . . . ?
N3 N4 C25 C26 -173.68(19) . . . . ?
N3 C29 C30 C31 -49.7(3) . . . . ?
N3 C29 C30 C32 137.5(2) . . . . ?
N4 N3 C19 O5 -23.5(3) . . . . ?
N4 N3 C19 C18 151.15(18) . . . . ?
N4 N3 C29 O8 -19.4(3) . . . . ?
N4 N3 C29 C30 155.98(19) . . . . ?
N4 C20 C21 C22 177.3(2) . . . . ?
N4 C20 C21 C26 -2.6(2) . . . . ?
N4 C25 C26 C21 0.3(2) . . . . ?
N4 C25 C26 C28 -179.0(2) . . . . ?
N5 N6 C36 O10 -4.5(4) . . . . ?
N5 N6 C36 C37 174.7(2) . . . . ?
N5 N6 C46 O11 8.0(4) . . . . ?
N5 N6 C46 C45 -172.8(2) . . . . ?
N6 N5 C35 O12 17.2(3) . . . . ?
N6 N5 C35 C34 -149.6(2) . . . . ?
N6 N5 C42 O9 14.3(3) . . . . ?
N6 N5 C42 C41 -153.8(2) . . . . ?
N6 C36 C37 C38 177.9(2) . . . . ?
N6 C36 C37 C45 -3.8(2) . . . . ?
N7 N8 C52 O14 -3.2(4) . . . . ?
N7 N8 C52 C53 176.42(19) . . . . ?
N7 N8 C58 O15 5.4(3) . . . . ?
N7 N8 C58 C57 -174.97(19) . . . . ?
N7 C61 C62 C63 45.8(3) . . . . ?
N7 C61 C62 C64 -141.7(2) . . . . ?
N8 N7 C51 O13 17.0(3) . . . . ?
N8 N7 C51 C50 -152.7(2) . . . . ?
N8 N7 C61 O16 18.2(3) . . . . ?
N8 N7 C61 C62 -151.1(2) . . . . ?
N8 C52 C53 C54 176.0(2) . . . . ?
N8 C52 C53 C57 -4.1(2) . . . . ?
C1 C2 C3 C4 178.5(3) . . . . ?
C1 C2 C3 C10 -0.5(4) . . . . ?
C1 C8 C9 C10 0.2(4) . . . . ?
C2 C1 C8 C9 -0.3(5) . . . . ?
C2 C3 C4 O4 3.1(5) . . . . ?
C2 C3 C4 N1 -177.9(3) . . . . ?
C2 C3 C10 C9 0.5(4) . . . . ?
C2 C3 C10 C11 179.6(2) . . . . ?
C3 C10 C11 O1 178.2(3) . . . . ?
C3 C10 C11 N1 -1.8(3) . . . . ?
C4 N1 N2 C5 72.5(3) . . . . ?
C4 N1 N2 C12 -101.2(3) . . . . ?
C4 N1 C11 O1 -177.2(2) . . . . ?
C4 N1 C11 C10 2.8(3) . . . . ?
C4 C3 C10 C9 -178.7(2) . . . . ?
C4 C3 C10 C11 0.4(3) . . . . ?
C5 N2 C12 O2 -155.7(2) . . . . ?
C5 N2 C12 C13 29.9(3) . . . . ?
C8 C1 C2 C3 0.4(4) . . . . ?
C8 C9 C10 C3 -0.3(4) . . . . ?
C8 C9 C10 C11 -179.2(2) . . . . ?
C9 C10 C11 O1 -2.8(5) . . . . ?
C9 C10 C11 N1 177.2(2) . . . . ?
C10 C3 C4 O4 -177.8(3) . . . . ?
C10 C3 C4 N1 1.3(3) . . . . ?
C11 N1 N2 C5 -102.8(3) . . . . ?
C11 N1 N2 C12 83.5(3) . . . . ?
C11 N1 C4 O4 176.6(2) . . . . ?
C11 N1 C4 C3 -2.6(3) . . . . ?
C12 N2 C5 O3 -157.9(2) . . . . ?
C12 N2 C5 C6 27.7(3) . . . . ?
C17 C18 C19 O5 126.6(3) . . . . ?
C17 C18 C19 N3 -47.8(3) . . . . ?
C19 N3 N4 C20 -79.3(3) . . . . ?
C19 N3 N4 C25 91.5(2) . . . . ?
C19 N3 C29 O8 160.6(2) . . . . ?
C19 N3 C29 C30 -24.0(3) . . . . ?
C20 N4 C25 O6 177.5(2) . . . . ?
C20 N4 C25 C26 -2.1(2) . . . . ?
C20 C21 C22 C23 179.8(2) . . . . ?
C20 C21 C26 C25 1.4(2) . . . . ?
C20 C21 C26 C28 -179.2(2) . . . . ?
C21 C22 C23 C27 -0.8(4) . . . . ?
C21 C26 C28 C27 -0.4(3) . . . . ?
C22 C21 C26 C25 -178.5(2) . . . . ?
C22 C21 C26 C28 0.9(3) . . . . ?
C22 C23 C27 C28 1.4(4) . . . . ?
C23 C27 C28 C26 -0.7(3) . . . . ?
C24 C18 C19 O5 -46.7(3) . . . . ?
C24 C18 C19 N3 138.9(2) . . . . ?
C25 N4 C20 O7 -175.6(2) . . . . ?
C25 N4 C20 C21 2.9(2) . . . . ?
C25 C26 C28 C27 178.8(2) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C29 N3 N4 C20 100.6(2) . . . . ?
C29 N3 N4 C25 -88.5(3) . . . . ?
C29 N3 C19 O5 156.5(2) . . . . ?
C29 N3 C19 C18 -28.8(3) . . . . ?
C33 C34 C35 O12 -121.1(3) . . . . ?
C33 C34 C35 N5 45.6(4) . . . . ?
C35 N5 N6 C36 77.0(3) . . . . ?
C35 N5 N6 C46 -112.4(3) . . . . ?
C35 N5 C42 O9 -162.8(2) . . . . ?
C35 N5 C42 C41 29.2(4) . . . . ?
C36 N6 C46 O11 179.4(2) . . . . ?
C36 N6 C46 C45 -1.4(3) . . . . ?
C36 C37 C38 C39 176.7(2) . . . . ?
C36 C37 C45 C44 -176.4(2) . . . . ?
C36 C37 C45 C46 3.1(3) . . . . ?
C37 C38 C39 C43 -0.5(4) . . . . ?
C37 C45 C46 O11 177.9(3) . . . . ?
C37 C45 C46 N6 -1.2(3) . . . . ?
C38 C37 C45 C44 2.0(3) . . . . ?
C38 C37 C45 C46 -178.4(2) . . . . ?
C38 C39 C43 C44 1.7(4) . . . . ?
C39 C43 C44 C45 -1.1(4) . . . . ?
C40 C41 C42 O9 51.4(3) . . . . ?
C40 C41 C42 N5 -140.7(2) . . . . ?
C42 N5 N6 C36 -100.5(3) . . . . ?
C42 N5 N6 C46 70.1(3) . . . . ?
C42 N5 C35 O12 -165.7(2) . . . . ?
C42 N5 C35 C34 27.5(4) . . . . ?
C43 C44 C45 C37 -0.8(4) . . . . ?
C43 C44 C45 C46 179.8(2) . . . . ?
C44 C45 C46 O11 -2.5(4) . . . . ?
C44 C45 C46 N6 178.3(2) . . . . ?
C45 C37 C38 C39 -1.4(3) . . . . ?
C46 N6 C36 O10 -176.0(2) . . . . ?
C46 N6 C36 C37 3.2(3) . . . . ?
C47 C34 C35 O12 52.5(3) . . . . ?
C47 C34 C35 N5 -140.8(2) . . . . ?
C48 C41 C42 O9 -125.8(3) . . . . ?
C48 C41 C42 N5 42.2(4) . . . . ?
C49 C50 C51 O13 -123.1(3) . . . . ?
C49 C50 C51 N7 46.4(3) . . . . ?
C51 N7 N8 C52 79.6(3) . . . . ?
C51 N7 N8 C58 -109.1(2) . . . . ?
C51 N7 C61 O16 -158.9(2) . . . . ?
C51 N7 C61 C62 31.7(3) . . . . ?
C52 N8 C58 O15 177.5(2) . . . . ?
C52 N8 C58 C57 -2.9(2) . . . . ?
C52 C53 C54 C55 179.6(2) . . . . ?
C52 C53 C57 C58 2.5(2) . . . . ?
C52 C53 C57 C59 -178.6(2) . . . . ?
C53 C54 C55 C60 -0.8(4) . . . . ?
C53 C57 C58 O15 179.6(2) . . . . ?
C53 C57 C58 N8 0.1(2) . . . . ?
C53 C57 C59 C60 -1.3(3) . . . . ?
C54 C53 C57 C58 -177.6(2) . . . . ?
C54 C53 C57 C59 1.3(3) . . . . ?
C54 C55 C60 C59 0.8(4) . . . . ?
C56 C50 C51 O13 52.8(3) . . . . ?
C56 C50 C51 N7 -137.7(2) . . . . ?
C57 C53 C54 C55 -0.2(4) . . . . ?
C57 C59 C60 C55 0.3(4) . . . . ?
C58 N8 C52 O14 -175.3(2) . . . . ?
C58 N8 C52 C53 4.4(2) . . . . ?
C58 C57 C59 C60 177.3(2) . . . . ?
C59 C57 C58 O15 0.9(4) . . . . ?
C59 C57 C58 N8 -178.7(2) . . . . ?
C61 N7 N8 C52 -97.9(2) . . . . ?
C61 N7 N8 C58 73.4(3) . . . . ?
C61 N7 C51 O13 -165.9(2) . . . . ?
C61 N7 C51 C50 24.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
